!BIOSYM forcefield 1 #version cvff.frc 1.2 13-Dec-90 #version cvff.frc 1.3 28-Feb-91 #version cvff.frc 1.4 12-Mar-91 #version cvff.frc 1.5 19-Mar-91 #version cvff.frc 1.6 17-Jul-91 #version cvff.frc 1.7 15-Oct-91 #version cvff.frc 1.8 07-Nov-91 #version cvff.frc 1.9 09-Mar-92 #version cvff.frc 2.0 22-Jul-92 #version cvff.frc 2.3 29-Jul-93 #version cvff.frc 4.0 20-Mar-96 ! Currently Insight does not handle version numbers on lines correctly. ! It uses the first occurence of a line, so when making changes you ! can either comment the original out temporarily or put the correct ! line first. #define cvff_nocross_nomorse > This is the new format version of the cvff forcefield !Ver Ref Function Label !---- --- --------------------------------- ------ 2.0 18 atom_types cvff 1.0 1 equivalence cvff 2.0 18 auto_equivalence cvff_auto 1.0 1 hbond_definition cvff 2.0 18 quadratic_bond cvff cvff_auto 2.0 18 quadratic_angle cvff cvff_auto 2.0 18 torsion_1 cvff cvff_auto 2.0 18 out_of_plane cvff cvff_auto 1.0 1 nonbond(12-6) cvff #define cvff > This is the new format version of the cvff forcefield !Ver Ref Function Label !---- --- --------------------------------- ------ 2.0 18 atom_types cvff 1.0 1 equivalence cvff 2.0 18 auto_equivalence cvff_auto 1.0 1 hbond_definition cvff 2.0 18 morse_bond cvff cvff_auto 2.0 18 quadratic_angle cvff cvff_auto 2.0 18 torsion_1 cvff cvff_auto 2.0 18 out_of_plane cvff cvff_auto 1.0 1 bond-bond cvff 1.0 1 bond-angle cvff 1.0 1 angle-angle-torsion_1 cvff 1.0 1 out_of_plane-out_of_plane cvff 1.0 1 angle-angle cvff 1.0 1 nonbond(12-6) cvff #define cvff_nocross > This is the new format version of the cvff forcefield !Ver Ref Function Label !---- --- --------------------------------- ------ 2.0 18 atom_types cvff 1.0 1 equivalence cvff 2.0 18 auto_equivalence cvff_auto 1.0 1 hbond_definition cvff 2.0 18 morse_bond cvff cvff_auto 2.0 18 quadratic_angle cvff cvff_auto 2.0 18 torsion_1 cvff cvff_auto 2.0 18 out_of_plane cvff cvff_auto 1.0 1 nonbond(12-6) cvff #define cvff_nomorse > This is the new format version of the cvff forcefield !Ver Ref Function Label !---- --- --------------------------------- ------ 2.0 18 atom_types cvff 1.0 1 equivalence cvff 2.0 18 auto_equivalence cvff_auto 1.0 1 hbond_definition cvff 2.0 18 quadratic_bond cvff cvff_auto 2.0 18 quadratic_angle cvff cvff_auto 2.0 18 torsion_1 cvff cvff_auto 2.0 18 out_of_plane cvff cvff_auto 1.0 1 bond-bond cvff 1.0 1 bond-angle cvff 1.0 1 angle-angle-torsion_1 cvff 1.0 1 out_of_plane-out_of_plane cvff 1.0 1 angle-angle cvff 1.0 1 nonbond(12-6) cvff #atom_types cvff > Atom type definitions for any variant of cvff > Masses from CRC 1973/74 pages B-250. !Ver Ref Type Mass Element Connections Comment !---- --- ---- ---------- ------- ----------------------------------------- 1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250. 1.0 1 d 2.014000 H 1 General Deuterium 1.0 1 hn 1.007970 H 1 Hydrogen bonded to N 1.0 1 ho 1.007970 H 1 Hydrogen bonded to O 1.0 1 hp 1.007970 H 1 Hydrogen bonded to P 1.0 1 hs 1.007970 H 1 Hydrogen bonded to S 1.0 1 h* 1.007970 H 1 Hydrogen in water molecule 2.3 25 hspc 1.007970 H 1 Hydrogen in SPC water molecule 2.3 25 htip 1.007970 H 1 Hydrogen in TIP water molecule 1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment 1.0 1 lp 0.001097 L 1 Lone Pair 1.1 2 lp 1.000000 L 1 Lone Pair 2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations 2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon 2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring 2.0 18 hw 1.007970 H 1 Hydrogen in water 2.0 18 dw 2.014000 D 1 Deuterium in heivy water 1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon 1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine 1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group 2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides 2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides 1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds) 1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2) 2.0 18 c+ 12.011150 C 3 C in guanidinium group 1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group 1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3) 1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group 1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N 1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms 1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms 1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring 1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene 1.0 1 c= 12.011150 C 3 Non aromatic end doubly bonded carbon 2.0 19 c=1 12.011150 C 3 Non aromatic, next to end doubly bonded carbon 2.0 19 c=2 12.011150 C 3 Non aromatic doubly bonded carbon 1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond 1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+) 1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment 2.0 18 co 12.011150 C 4 Sp3 carbon in acetals 2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring 2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring 2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen 2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens 2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens 2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+) 1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group) 2.3 23 no 14.006700 N 3 Sp2 nitrogen in nitro group 1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2)) 1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds) 1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents 1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents 1.0 1 n= 14.006700 N 2 Non aromatic end double bonded nitrogen 2.0 19 n=1 14.006700 N 2 Non aromatic, next to end doubly bonded carbon 2.0 19 n=2 14.006700 N 2 Non aromatic doubly bonded nitrogen 1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond 1.3 4 nz 14.006700 N 1 Sp nitrogen in N2 1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine 1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+) 1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment 2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines 2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring 2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring 2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring 2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring 2.0 18 nb 14.006700 N 3 sp2 nitrogen in aromatic amines 2.0 18 nn 14.006700 N 3 sp2 nitrogen in aromatic amines 2.0 18 npc 14.006700 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom 2.0 18 nh 14.006700 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached 2.0 18 nho 14.006700 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen 2.0 18 nh+ 14.006700 N 3 protonated nitrogen in 6- membered ring with hydrogen attached 2.0 18 n+ 14.006700 N 4 sp3 nitrogen in protonated amines 2.0 18 nr 14.006700 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) 1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group 1.0 1 o 15.999400 O 2 sp3 oxygen in ether or ester groups 1.8 14 oz 15.999400 O 1 Oxygen stub for catalysis 1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group 1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group 1.0 1 o* 15.999400 O 2 Oxygen in water molecule 2.3 25 ospc 15.999400 O 2 Oxygen in SPC water molecule 2.3 25 otip 15.999400 O 2 Oxygen in TIP3P water molecule 1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan 1.0 1 of 15.999400 O 1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment 2.0 18 oc 15.999400 O 2 sp3 oxygen in ether or acetals 2.0 18 oe 15.999400 O 2 sp3 oxygen in ester 2.0 18 o3e 15.999400 O 2 sp3 oxygen in three membered ring 2.0 18 o4e 15.999400 O 2 sp3 oxygen in four membered ring 1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group 1.0 1 s1 32.064000 S 2 Sulfu involved in S-S disulfide bond 1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group 1.3 6 sp 32.064000 S 2 Sulfur in thiophene 1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group 1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment 2.0 18 sc 32.064000 S 2 sp3 sulfur in methionines (C-S-C) group 2.0 18 s3e 32.06400 S 2 sulfur in three membered ring 2.0 18 s4e 32.06400 S 2 sulfur in four membered ring 2.0 18 s- 32.064000 S 1 partial double sulfur bonded to something then bonded to another ! partial double oxygen or sulfur 1.0 1 p 30.973800 P 4 General phosphorous atom 1.8 14 pz 30.973800 P 1 Phosphorous atom stub for catalysis 1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment 2.0 18 ca+ 40.079800 Ca Calcium ion - Ca++, mass = mass of Ca - 2*electron mass. 1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon 1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon 1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon 1.3 4 i 126.9045 I 1 Covalently bound Iodine 1.0 1 si 28.086000 Si 4 Silicon 1.8 14 sz 28.086000 Si 1 Silicon stub for catalysis 1.0 1 nu 12.000000 D NULL atom for relative free energy 1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl- 1.0 1 Br 79.904000 Br 1 Bromide ion Br- 1.0 1 Na 22.989800 Na 1 Sodium ion 1.3 9 ar 39.948 Ar 0 Argon 4.0 123 Zn 63.929145 Zn 1 Zinc cation (+2) 4.0 123 Al 26.981540 Al 1 Aluminium cation (+3) 4.0 123 Fe 55.934939 Fe 1 Iron cation (+2) 4.0 123 Mg 23.985042 Mg 1 Magnesium +2 4.0 123 Ca 39.962591 Ca 1 Calcium +2 4.0 123 Sr 87.905619 Sr 1 Strontium +2 #equivalence cvff > Equivalence table for any variant of cvff ! Equivalences ! ----------------------------------------- !Ver Ref Type NonB Bond Angle Torsion OOP !---- --- ---- ---- ---- ----- ------- ---- 1.0 1 h h h h h h 1.0 1 d h h h h h 1.0 1 hp h h h h h 2.0 18 hc h h h h h 1.0 1 hs h hs hs hs hs 1.0 1 hn hn hn hn hn hn 1.0 1 ho hn ho ho ho ho 2.0 18 hi hn hn hn hn hn 2.0 18 h+ hn hn hn hn hn 1.0 1 h* h* h* h* h* h* 2.3 25 hspc hspc hspc hspc hspc hspc 2.3 25 htip htip htip htip htip htip 2.0 18 hw h* h* h* h* h* 2.0 18 dw h* h* h* h* h* 1.0 1 h$ h$ h$ h$ h$ h$ 1.0 1 lp h lp h h h 1.0 24 c cg c c c c 2.0 24 co cg c c c c 2.0 24 c3m cg c c c c 2.0 24 c4m cg c c c c 2.0 18 coh cg c c c c 2.0 18 c3h cg c c c c 2.0 18 c4h cg c c c c 1.0 1 cg cg c c c c 1.0 1 ca cg c c c c 1.0 1 cn cg c c c c 1.0 1 c3 cg c c c c 1.0 1 c2 cg c c c c 1.0 1 c1 cg c c c c 1.0 1 c' c' c' c' c' c' 2.0 18 c" c' c' c' c' c' 2.0 21 c* c' c' c' c' c' 1.0 1 cp c' cp cp cp cp 1.0 1 c5 c' c5 c5 cp cp 1.3 6 cs c' cs cs cs cs 1.0 1 cr c' cr c' cr c' 2.0 18 c+ c' cr c' cr c' 1.0 1 c- c' c' c' c' c' 1.0 1 c= c' c= c= c= c= 2.0 19 c=1 c' c=1 c= c=1 c= 2.0 19 c=2 c' c=2 c= c=2 c= 1.0 1 ct c' ct ct ct ct 1.0 1 ci c' ci c5 cp cp 1.0 1 c$ c$ c$ c$ c$ c$ 1.0 1 n n n n n n 2.3 23 no n no no no no 2.0 18 n3n n n n n n 2.0 18 n4n n n n n n 1.0 1 n2 n n2 n n2 n2 1.0 1 n3 n n3 n3 n3 n3 2.0 18 na n n3 n3 n3 n3 2.0 18 n3m n n3 n3 n3 n3 2.0 18 n4m n n3 n3 n3 n3 1.0 1 n4 n n4 n3 n3 n3 2.0 18 n+ n n4 n3 n3 n3 2.0 18 nn n n3 n3 n3 n3 2.0 18 nb n n3 n3 n3 n3 1.0 1 np n np np np np 1.0 1 n= n n= np np np 2.0 19 n=1 n n=1 np np np 2.0 19 n=2 n n=2 np np np 1.0 1 nt n nt nt nt nt 1.3 4 nz n nz nz nz nz 1.0 1 n1 n n1 n n n 1.0 1 ni n ni np np np 2.0 18 nh n np np np np 2.0 18 npc n np np np np 2.0 18 nho n np np np np 2.0 18 nh+ n nh+ np np np 2.0 18 nr n n2 n2 n2 n2 1.0 1 n$ n$ n$ n$ n$ n$ 1.0 1 o' o' o' o' o' o' 1.0 1 o o' o o o o' 1.8 14 oz oz oz oz oz oz 1.0 1 o- o' o- o- o' o' 1.0 1 oh o' oh o o o' 1.0 1 o* o* o* o* o* o* 2.3 25 ospc ospc ospc o* o* o* 2.3 25 otip otip otip o* o* o* 1.3 8 op o' op op op op 1.0 1 of o' oh o of o' 1.0 1 o$ o$ o$ o$ o$ o$ 2.0 18 oc o' o o o o' 2.0 18 oe o' o o o o' 2.0 18 o3e o' o o o o' 2.0 18 o4e o' o o o o' 1.0 1 s s s s s s 1.0 1 s1 s s s s s 1.0 1 sh s sh sh sh sh 1.3 7 s' s' s' s' s' s' 1.3 6 sp s' sp sp sp sp 1.0 1 s$ s$ s$ s$ s$ s$ 2.0 18 sc s s s s s 2.0 18 s3e s s s s s 2.0 18 s4e s s s s s 1.0 1 p p p p p p 1.8 14 pz p p p p p 1.0 1 p$ p$ p$ p$ p$ p$ 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+ 1.0 1 f f f f f f 1.3 4 i i i i i i 1.0 1 cl cl cl cl cl cl 1.0 1 br br br br br br 1.0 1 si si si si si si 1.8 14 sz sz sz sz sz sz 1.0 1 nu nu nu nu nu nu 1.0 1 Cl Cl Cl Cl Cl Cl 1.0 1 Br Br Br Br Br Br 1.0 1 Na Na Na Na Na Na 1.3 9 ar ar ar ar ar ar 4.0 123 Zn Zn Zn Zn Zn Zn 4.0 123 Al Al Al Al Al Al 4.0 123 Fe Fe Fe Fe Fe Fe 4.0 123 Mg Mg Mg Mg Mg Mg 4.0 123 Ca Ca Ca Ca Ca Ca 4.0 123 Sr Sr Sr Sr Sr Sr #auto_equivalence cvff_auto ! Equivalences ! ----------------------------------------- !Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP ! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom !---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_ 2.0 18 d h h h_ h_ h_ h_ h_ h_ h_ 2.0 18 hc h h h_ h_ h_ h_ h_ h_ h_ 2.0 18 hp h h h_ h_ h_ h_ h_ h_ h_ 2.0 18 hs h hs h_ h_ h_ h_ h_ h_ h_ 2.0 18 hn hn hn h_ h_ h_ h_ h_ h_ h_ 2.0 18 hi hn hn h_ h_ h_ h_ h_ h_ h_ 2.0 18 h+ hn hn h_ h_ h_ h_ h_ h_ h_ 2.0 18 ho hn ho h_ h_ h_ h_ h_ h_ h_ 2.0 18 h* h* h* h_ h_ h_ h_ h_ h_ h_ 2.3 25 hspc hspc hspc h_ h_ h_ h_ h_ h_ h_ 2.3 25 htip htip htip h_ h_ h_ h_ h_ h_ h_ 2.0 18 hw h* h* h_ h_ h_ h_ h_ h_ h_ 2.0 18 dw h* h* h_ h_ h_ h_ h_ h_ h_ 2.0 18 lp h lp h_ h_ h_ h_ h_ h_ h_ 2.0 24 c cg c c_ c_ c_ c_ c_ c_ c_ 2.0 24 co cg c c_ c_ c_ c_ c_ c_ c_ 2.0 24 c3m cg c c3m_ c3m_ c3m_ c_ c_ c_ c_ 2.0 24 c4m cg c c4m_ c4m_ c4m_ c_ c_ c_ c_ 2.0 18 coh cg c c_ c_ c_ c_ c_ c_ c_ 2.0 18 c3h cg c c3m_ c3m_ c3m_ c_ c_ c_ c_ 2.0 18 c4h cg c c4m_ c4m_ c4m_ c_ c_ c_ c_ 2.0 18 cg cg c c_ c_ c_ c_ c_ c_ c_ 2.0 18 ca cg c c_ c_ c_ c_ c_ c_ c_ 2.0 18 cn cg c c_ c_ c_ c_ c_ c_ c_ 2.0 18 c3 cg c c_ c_ c_ c_ c_ c_ c_ 2.0 18 c2 cg c c_ c_ c_ c_ c_ c_ c_ 2.0 18 c1 cg c c_ c_ c_ c_ c_ c_ c_ 2.0 18 ci c' ci ci_ c_ cp_ c_ cp_ c_ cp_ 2.0 21 c* c' c' c'_ c_ c'_ c_ c'_ c_ c'_ 2.0 18 c" c' c' c'_ c_ c'_ c_ c'_ c_ c'_ 2.0 18 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_ 2.0 18 cp c' cp cp_ c_ cp_ c_ cp_ c_ cp_ 2.0 18 c5 c' c5 cp_ c_ cp_ c_ cp_ c_ cp_ 2.0 18 cs c' cs cp_ c_ cp_ c_ cp_ c_ cp_ 2.0 18 cr c' cr cr_ c_ c'_ c_ c=_3 c_ c'_ 2.0 18 c+ c' cr cr_ c_ c'_ c_ c+_ c_ c'_ 2.0 18 c- c' c' c'_ c_ c'_ c_ c'_ c_ c'_ 2.0 18 c= c' c= c=_3 c_ c=_ c_ c=_3 c_ c=_ 2.0 19 c=1 c' c= c=_1 c_ c=_ c_ c=_1 c_ c=_ 2.0 19 c=2 c' c= c=_2 c_ c=_ c_ c=_2 c_ c=_ 2.0 18 ct c' ct ct_ c_ ct_ c_ ct_ c_ ct_ 2.0 18 na n n3 na_ n_ na_ n_ na_ n_ na_ 2.0 18 n3 n n3 na_ n_ na_ n_ na_ n_ na_ 2.0 18 n3m n n3 n3m_ n3m_ n3m_ n_ na_ n_ na_ 2.0 18 n4m n n3 n4m_ n4m_ n4m_ n_ na_ n_ na_ 2.0 18 np n np np_ n_ np_ n_ np_ n_ np_ 2.0 18 npc n np np_ n_ np_ n_ np_ n_ np_ 2.0 18 nh n np np_ n_ np_ n_ np_ n_ np_ 2.0 18 nho n np np_ n_ np_ n_ np_ n_ np_ 2.0 18 nh+ n nh+ np_ n_ np_ n_ np_ n_ np_ 2.0 18 ni n ni np_ n_ np_ n_ np_ n_ np_ 2.0 18 nn n n3 na_ n_ n_ n_ n_ n_ n_ 2.0 18 nb n n3 np_ n_ n_ n_ n_ n_ n_ 2.0 18 n+ n n4 n+_ n_ na_ n_ na_ n_ na_ 2.0 18 n4 n n4 n+_ n_ na_ n_ na_ n_ na_ 2.0 18 n n n n_ n_ n_ n_ n_ n_ n_ 2.3 23 no n n n_ n_ n_ n_ n_ n_ n_ 2.0 18 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ 2.0 18 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ 2.0 18 nr n n2 n_ n_ n_ n_ n_ n_ n_ 2.0 18 n2 n n2 n_ n_ n_ n_ n_ n_ n_ 2.0 18 n1 n n1 n_ n_ n_ n_ n_ n_ n_ 2.0 18 n= n n= n=_3 n_ n_ n_ n=_3 n_ n=_ 2.0 19 n=1 n n= n=_1 n_ n_ n_ n=_1 n_ n=_ 2.0 19 n=2 n n= n=_2 n_ n_ n_ n=_2 n_ n=_ 2.0 18 nt n nt nt_ n_ nt_ n_ nt_ n_ nt_ 2.0 18 nz n nz nz_ n_ nz_ n_ nz_ n_ nz_ 2.0 18 o o' o o_ o_ o_ o_ o_ o_ o_ 2.0 18 oz oz oz o_ o_ o_ o_ o_ o_ o_ 2.0 18 o* o* o* o_ o_ o*_ o_ o_ o_ o_ 2.3 25 otip otip otip o_ o_ o*_ o_ o_ o_ o_ 2.3 25 ospc ospc ospc o_ o_ o*_ o_ o_ o_ o_ 2.0 18 oh o' oh o_ o_ o_ o_ o_ o_ o_ 2.0 18 oc o' o o_ o_ o_ o_ o_ o_ o_ 2.0 18 oe o' o o_ o_ o_ o_ o_ o_ o_ 2.0 18 o3e o' o o3e_ o3e_ o3e_ o_ o_ o_ o_ 2.0 18 o4e o' o o4e_ o4e_ o4e_ o_ o_ o_ o_ 2.0 18 op o' op op_ o_ op_ o_ o_ o_ op_ 2.0 18 o' o' o' o'_ o'_ o_ o_ o_ o_ o_ 2.0 18 of o' oh o_ o_ o_ o_ o_ o_ o_ 2.0 18 o- o' o- o-_ o'_ o_ o_ o_ o_ o_ 2.0 18 s s s s_ s_ s_ s_ s_ s_ s_ 2.0 18 s' s' s' s'_ s'_ s_ s_ s_ s_ s_ 2.0 18 s- s' s- s-_ s'_ s_ s_ s_ s_ s_ 2.0 18 sc s s s_ s_ s_ s_ s_ s_ s_ 2.0 18 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ 2.0 18 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ 2.0 18 s1 s s s_ s_ s_ s_ s_ s_ s_ 2.0 18 sh s sh s_ s_ s_ s_ s_ s_ s_ 2.0 18 sp s' sp sp_ s_ sp_ s_ sp_ s_ sp_ 2.0 18 p p p p_ p_ p_ p_ p_ p_ p_ 2.0 18 pz p p p_ p_ p_ p_ p_ p_ p_ 2.0 18 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ 2.0 18 f f f f_ f_ f_ f_ f_ f_ f_ 2.0 18 i i i i_ f_ i_ i_ i_ i_ i_ 2.0 18 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_ 2.0 18 br br br br_ f_ br_ br_ br_ br_ br_ 2.0 18 si si si si_ si_ si_ si_ si_ si_ si_ 2.0 18 sz sz sz si_ si_ si_ si_ si_ si_ si_ 2.0 18 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_ 2.0 18 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ 2.0 18 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ 2.0 18 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ 2.0 18 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ 4.0 123 Zn Zn Zn Zn_ Zn_ Zn_ Zn_ Zn_ Zn_ Zn_ 4.0 123 Al Al Al Al_ Al_ Al_ Al_ Al_ Al_ Al_ 4.0 123 Fe Fe Fe Fe_ Fe_ Fe_ Fe_ Fe_ Fe_ Fe_ 4.0 123 Mg Mg Mg Mg_ Mg_ Mg_ Mg_ Mg_ Mg_ Mg_ 4.0 123 Ca Ca Ca Ca_ Ca_ Ca_ Ca_ Ca_ Ca_ Ca_ 4.0 123 Sr Sr Sr Sr_ Sr_ Sr_ Sr_ Sr_ Sr_ Sr_ #hbond_definition cvff 1.0 1 distance 2.5000 1.0 1 angle 90.0000 1.0 1 donors hn h* hspc htip 1.0 1 acceptors o' o o* ospc otip #morse_bond cvff > E = D * (1 - exp(-ALPHA*(R - R0)))^2 !Ver Ref I J R0 D ALPHA !---- --- ---- ---- ------- -------- ------- 2.3 23 no o- 1.2178 140.2486 2.0000 2.3 23 no cp 1.4720 87.8132 2.0000 2.3 23 c' cp 1.4720 87.8132 2.0000 1.0 1 c o 1.4250 68.3000 2.0000 1.0 1 c h 1.1050 108.6000 1.7710 1.0 1 c c 1.5260 88.0000 1.9150 1.0 1 c c' 1.5200 76.0000 1.9300 1.0 1 c' o' 1.2300 145.0000 2.0600 1.0 1 n hn 1.0260 93.0000 2.2800 1.0 1 n lp 1.0260 93.0000 2.2800 1.0 1 n c' 1.3200 97.0000 2.0000 1.0 1 n cr 1.3200 97.0000 2.0000 1.0 1 c n 1.4600 72.0000 2.2900 1.0 1 n1 cr 1.3200 97.0000 2.0000 1.0 1 n1 hn 1.0260 93.0000 2.2800 1.0 1 n1 lp 1.0260 93.0000 2.2800 1.0 1 c n1 1.4600 72.0000 2.2900 1.0 1 oh ho 0.9600 104.0000 2.2800 1.0 1 oh lp 0.9600 104.0000 2.2800 1.0 1 oh c 1.4200 96.0000 2.0000 1.0 1 o ho 0.9600 95.0000 2.2800 1.0 1 o lp 0.9600 95.0000 2.2800 1.0 1 c' h 1.1050 108.6000 1.7710 1.0 1 c' o 1.3700 100.0000 2.0000 1.0 1 c' oh 1.3700 100.0000 2.0000 1.0 1 c' o- 1.2500 135.0000 2.0000 1.0 1 cp h 1.0800 116.0000 1.7700 1.0 1 cp cp 1.3400 120.0000 2.0000 1.0 1 cp c 1.5100 76.0000 1.9300 1.0 1 cp oh 1.3700 96.0000 2.0000 1.0 1 sh hs 1.3300 87.5000 1.7700 1.0 1 sh lp 1.3300 87.5000 1.7700 1.0 1 c sh 1.8200 57.0000 2.0000 1.0 1 c s 1.8000 57.0000 2.0000 1.0 1 c s1 1.8000 57.0000 2.0000 1.0 1 s s 2.0000 45.0000 2.0000 1.0 1 s1 s1 2.0000 45.0000 2.0000 1.0 1 n2 hn 1.0260 88.0000 2.2800 1.0 1 n2 lp 1.0260 88.0000 2.2800 1.0 1 c n2 1.4700 68.0000 2.2900 1.0 1 n2 c' 1.3200 97.0000 2.0000 1.0 1 n2 cr 1.3200 97.0000 2.0000 1.0 1 n2 cp 1.3200 97.0000 2.0000 1.0 1 n3 hn 1.0260 88.0000 2.2800 1.0 1 n3 lp 1.0260 88.0000 2.2800 1.0 1 c n3 1.4700 68.0000 2.2900 1.0 1 n4 hn 1.0260 88.0000 2.2800 1.0 1 n4 lp 1.0260 88.0000 2.2800 1.0 1 c n4 1.4700 68.0000 2.2900 1.0 1 cp np 1.2600 140.0000 2.0000 1.0 1 np hn 1.0260 93.0000 2.2800 1.0 1 np lp 1.0260 93.0000 2.2800 1.0 1 cp c5 1.3400 70.0000 2.0000 1.0 1 c5 h 1.0800 116.0000 1.7700 1.0 1 c5 c5 1.3900 70.0000 2.0000 1.0 1 c5 c 1.5100 76.0000 1.9300 1.0 1 c5 np 1.3800 80.0000 2.0000 1.2 3 c5 o 1.3700 105.0000 2.0000 1.3 8 c5 op 1.3700 105.0000 2.0000 1.2 3 c5 s 1.7300 57.0000 2.0000 1.3 6 cs h 1.0800 121.0000 1.7700 1.3 6 cs c5 1.3630 100.0000 2.0000 1.3 6 sp cs 1.7106 80.0000 2.0000 1.0 1 ci h 1.0800 116.0000 1.7700 1.0 1 ci ci 1.3900 70.0000 2.0000 1.0 1 ci c 1.5100 76.0000 1.9300 1.0 1 ci ni 1.3800 80.0000 2.0000 1.0 1 ni hn 1.0260 93.0000 2.2800 1.0 1 ni lp 1.0260 93.0000 2.2800 1.0 1 cp n 1.4200 70.0000 2.0000 1.0 1 o* h* 0.9600 104.0000 2.2800 2.3 25 ospc hspc 1.0000 104.0000 2.2800 2.3 25 otip htip 0.9570 104.0000 2.2800 1.0 1 o* lp 0.9600 104.0000 2.2800 1.0 1 p oh 1.5700 75.0000 2.0000 1.0 1 p o' 1.5300 140.0000 2.0000 1.0 1 p o 1.6100 61.3000 2.0000 1.0 1 p o- 1.5300 120.0000 2.0000 1.0 1 p h 1.5000 56.0000 2.0000 1.0 1 p lp 1.5000 56.0000 2.0000 1.0 1 np c 1.4750 84.2000 2.0000 1.0 1 n= c 1.4750 84.2000 2.0000 2.0 19 n=1 c 1.4750 84.2000 2.0000 2.0 19 n=2 c 1.4750 84.2000 2.0000 1.0 1 c= n= 1.2600 140.0000 2.0000 2.0 19 c= n=1 1.2600 140.0000 2.0000 2.0 19 c=1 n= 1.2600 140.0000 2.0000 1.0 1 cr n= 1.2600 140.0000 2.0000 2.0 19 cr n=1 1.2600 140.0000 2.0000 2.0 19 cr n=2 1.2600 140.0000 2.0000 1.0 1 c= c' 1.5000 80.7000 2.0000 2.0 19 c=1 c' 1.5000 80.7000 2.0000 2.0 19 c=2 c' 1.5000 80.7000 2.0000 1.0 1 c= c 1.5000 80.7000 2.0000 2.0 19 c=1 c 1.5000 80.7000 2.0000 2.0 19 c=2 c 1.5000 80.7000 2.0000 1.0 1 c= c= 1.3300 163.8000 2.0000 2.0 19 c= c=1 1.3300 163.8000 2.0000 1.0 1 c= h 1.0900 90.4000 2.0000 2.0 19 c=1 h 1.0900 90.4000 2.0000 2.0 19 c=2 h 1.0900 90.4000 2.0000 1.0 1 f c 1.3630 124.0000 2.0000 1.0 1 f lp 1.3630 124.0000 2.0000 1.0 1 cl c 1.7610 78.5000 2.0000 1.0 1 cl lp 1.7610 78.5000 2.0000 1.0 1 br c 1.9200 55.9000 2.0000 1.0 1 br lp 1.9200 55.9000 2.0000 1.0 1 f cp 1.3630 124.0000 2.0000 1.0 1 cl cp 1.7610 78.5000 2.0000 1.0 1 br cp 1.9200 55.9000 2.0000 1.0 1 si c 1.8090 59.5000 2.0000 1.0 1 si h 1.3820 55.6000 2.0000 1.0 1 si o 1.6650 98.2000 2.0000 1.3 4 h h 0.74611 104.207 1.9561 1.3 4 d d 0.74164 106.010 1.9382 1.3 4 f f 1.417 37.5 2.6284 1.3 4 cl cl 1.988 58.066 2.0183 1.3 4 br br 2.290 46.336 1.9469 1.3 4 i i 2.662 36.46 1.8383 1.3 4 o o 1.208 118.86 2.6484 1.3 4 nz nz 1.09758 226.8 2.6829 1.3 5 nt nt 1.09758 226.8 2.6829 1.3 7 c' s' 1.6110 169.3000 1.7361 1.8 14 sz oz 1.6650 98.2000 2.0000 1.8 14 sz h 1.3820 55.6000 2.0000 1.8 14 oz ho 0.9600 104.0000 2.2800 #quadratic_bond cvff > E = K2 * (R - R0)^2 !Ver Ref I J R0 K2 !---- --- ---- ---- ------- -------- 2.3 23 no o- 1.2178 560.9942 2.3 23 no cp 1.4720 351.2527 2.3 23 c' cp 1.4720 351.2527 1.0 1 c o 1.4250 273.2000 1.0 1 c h 1.1050 340.6175 1.0 1 c c 1.5260 322.7158 1.0 1 c c' 1.5200 283.0924 1.0 1 c' o' 1.2300 615.3220 1.0 1 n hn 1.0260 483.4512 1.0 1 n lp 1.0260 483.4512 1.0 1 n c' 1.3200 388.0000 1.0 1 n cr 1.3200 388.0000 1.0 1 c n 1.4600 377.5752 1.0 1 n1 cr 1.3200 388.0000 1.0 1 n1 hn 1.0260 483.4512 1.0 1 n1 lp 1.0260 483.4512 1.0 1 c n1 1.4600 377.5752 1.0 1 oh ho 0.9600 540.6336 1.0 1 oh lp 0.9600 540.6336 1.0 1 oh c 1.4200 384.0000 1.0 1 o ho 0.9600 493.8480 1.0 1 o lp 0.9600 493.8480 1.0 1 c' h 1.1050 340.6175 1.0 1 c' o 1.3700 400.0000 1.0 1 c' oh 1.3700 400.0000 1.0 1 c' o- 1.2500 540.0000 1.0 1 cp h 1.0800 363.4164 1.0 1 cp cp 1.3400 480.0000 1.0 1 cp c 1.5100 283.0924 1.0 1 cp oh 1.3700 384.0000 1.0 1 sh hs 1.3300 274.1288 1.0 1 sh lp 1.3300 274.1288 1.0 1 c sh 1.8200 228.0000 1.0 1 c s 1.8000 228.0000 1.0 1 c s1 1.8000 228.0000 1.0 1 s s 2.0000 180.0000 1.0 1 s1 s1 2.0000 180.0000 1.0 1 n2 hn 1.0260 457.4592 1.0 1 n2 lp 1.0260 457.4592 1.0 1 c n2 1.4700 356.5988 1.0 1 n2 c' 1.3200 388.0000 1.0 1 n2 cr 1.3200 388.0000 1.0 1 n2 cp 1.3200 388.0000 1.0 1 n3 hn 1.0260 457.4592 1.0 1 n3 lp 1.0260 457.4592 1.0 1 c n3 1.4700 356.5988 1.0 1 n4 hn 1.0260 457.4592 1.0 1 n4 lp 1.0260 457.4592 1.0 1 c n4 1.4700 356.5988 1.0 1 cp np 1.2600 560.0000 1.0 1 np hn 1.0260 483.4512 1.0 1 np lp 1.0260 483.4512 1.0 1 cp c5 1.3400 280.0000 1.0 1 c5 h 1.0800 363.4164 1.0 1 c5 c5 1.3900 280.0000 1.0 1 c5 c 1.5100 283.0924 1.0 1 c5 np 1.3800 320.0000 1.2 3 c5 o 1.3700 420.0000 1.3 8 c5 op 1.3700 420.0000 1.2 3 c5 s 1.7300 228.0000 1.3 6 cs h 1.0800 379.0809 1.3 6 cs c5 1.3630 400.0000 1.3 6 sp cs 1.7106 320.0000 1.0 1 ci h 1.0800 363.4164 1.0 1 ci ci 1.3900 280.0000 1.0 1 ci c 1.5100 283.0924 1.0 1 ci ni 1.3800 320.0000 1.0 1 ni hn 1.0260 483.4512 1.0 1 ni lp 1.0260 483.4512 1.0 1 cp n 1.4200 280.0000 1.0 1 o* h* 0.9600 540.6336 2.3 25 ospc hspc 1.0000 540.6336 2.3 25 otip htip 0.9570 540.6336 1.0 1 o* lp 0.9600 540.6336 1.0 1 p oh 1.5700 300.0000 1.0 1 p o' 1.5300 560.0000 1.0 1 p o 1.6100 245.2000 1.0 1 p o- 1.5300 480.0000 1.0 1 p h 1.5000 224.0000 1.0 1 p lp 1.5000 224.0000 1.0 1 np c 1.4750 336.8000 1.0 1 n= c 1.4750 336.8000 2.0 19 n=1 c 1.4750 336.8000 2.0 19 n=2 c 1.4750 336.8000 1.0 1 c= n= 1.2600 560.0000 2.0 19 c= n=1 1.2600 560.0000 2.0 19 c=1 n= 1.2600 560.0000 1.0 1 cr n= 1.2600 560.0000 2.0 19 cr n=1 1.2600 560.0000 2.0 19 cr n=2 1.2600 560.0000 1.0 1 c= c' 1.5000 322.8000 2.0 19 c=1 c' 1.5000 322.8000 2.0 19 c=2 c' 1.5000 322.8000 1.0 1 c= c 1.5000 322.8000 2.0 19 c=1 c 1.5000 322.8000 2.0 19 c=2 c 1.5000 322.8000 1.0 1 c= c= 1.3300 655.2000 2.0 19 c=1 c= 1.3300 655.2000 1.0 1 c= h 1.0900 361.6000 2.0 19 c=1 h 1.0900 361.6000 2.0 19 c=2 h 1.0900 361.6000 1.0 1 f c 1.3630 496.0000 1.0 1 f lp 1.3630 496.0000 1.0 1 cl c 1.7610 314.0000 1.0 1 cl lp 1.7610 314.0000 1.0 1 br c 1.9200 223.6000 1.0 1 br lp 1.9200 223.6000 1.0 1 f cp 1.3630 496.0000 1.0 1 cl cp 1.7610 314.0000 1.0 1 br cp 1.9200 223.6000 1.0 1 si c 1.8090 238.0000 1.0 1 si h 1.3820 222.4000 1.0 1 si o 1.6650 392.8000 1.3 4 h h 0.74611 398.75 1.3 4 d d 0.74164 398.24 1.3 4 f f 1.417 259.07 1.3 4 cl cl 1.988 236.55 1.3 4 br br 2.290 175.64 1.3 4 i i 2.662 123.21 1.3 4 o o 1.208 833.72 1.3 4 nz nz 1.09758 1632.51 1.3 5 nt nt 1.09758 1632.51 1.3 7 c' s' 1.6110 510.2775 1.8 14 sz oz 1.6650 392.8000 1.8 14 sz h 1.3820 222.4000 1.8 14 oz ho 0.9600 540.6336 #quadratic_angle cvff > E = K2 * (Theta - Theta0)^2 !Ver Ref I J K Theta0 K2 !---- --- ---- ---- ---- -------- ------- 2.3 23 cp cp c' 120.0000 34.6799 2.3 23 cp c' o 120.0000 54.4949 2.3 23 cp c' o' 120.0000 54.4949 2.3 23 cp cp no 120.0000 34.6799 2.3 23 cp no o- 120.0000 54.4949 2.3 23 o- no o- 120.0000 113.5731 1.0 1 c o c' 109.5000 60.0000 1.0 1 h c h 106.4000 39.5000 1.0 1 h c c 110.0000 44.4000 1.0 1 c c c 110.5000 46.6000 1.0 1 c c' o' 120.0000 68.0000 1.0 1 h c c' 109.5000 45.0000 1.0 1 c c c' 110.5000 46.6000 1.0 1 c' n hn 115.0000 37.5000 1.0 1 c' n c 118.0000 111.0000 1.0 1 hn n c 122.0000 35.0000 1.0 1 n c c 109.5000 50.0000 1.0 1 n c h 109.5000 51.5000 1.0 1 n c c' 109.5000 50.0000 1.0 1 c c' n 114.1000 53.5000 1.0 1 o' c' n 120.0000 68.0000 1.0 1 c o ho 106.0000 58.5000 1.0 1 o c h 109.5000 57.0000 1.0 1 c c o 109.5000 70.0000 1.0 1 o c o 109.5000 70.0000 1.0 1 hn n hn 125.0000 33.0000 1.0 1 o' c' o 123.0000 145.0000 1.0 1 c c' o 110.0000 122.8000 1.0 1 c' o ho 112.0000 50.0000 1.0 1 h c' o 110.0000 55.0000 1.0 1 h c' o' 120.0000 55.0000 1.0 1 o- c' o- 123.0000 145.0000 1.0 1 c c' o- 120.0000 68.0000 1.0 1 h c' o- 120.0000 55.0000 1.0 1 c n c 120.0000 37.0000 1.0 1 h c' n 120.0000 45.0000 1.0 1 cp cp h 120.0000 37.0000 1.0 1 cp cp cp 120.0000 90.0000 1.0 1 h c cp 110.0000 44.4000 1.0 1 c cp cp 120.0000 44.2000 1.0 1 c c cp 110.5000 46.6000 1.0 1 cp o ho 109.0000 50.0000 1.0 1 o cp cp 120.0000 60.0000 1.0 1 c sh hs 96.0000 48.0000 1.0 1 h c sh 109.0000 45.0000 1.0 1 h c s 109.0000 45.0000 1.0 1 c c sh 109.0000 62.0000 1.0 1 c c s 109.0000 62.0000 1.0 1 c s c 99.0000 58.0000 1.0 1 c s s 109.5000 75.0000 1.0 1 h c n3 109.5000 57.3000 1.0 1 hn n3 hn 105.5000 36.0000 1.0 1 c n3 c 112.0000 86.3000 1.0 1 c n3 hn 110.0000 41.6000 1.0 1 c c n3 109.5000 50.0000 1.0 1 np cp np 134.0000 102.0000 1.0 1 cp cp np 120.0000 90.0000 1.0 1 h cp np 120.0000 50.0000 1.0 1 cp np cp 114.0000 75.1000 1.0 1 cp np hn 120.0000 27.5000 1.0 1 h cp c5 120.0000 37.0000 1.0 1 cp cp c5 120.0000 90.0000 1.0 1 cp c5 c5 120.0000 90.0000 1.0 1 c5 c5 h 120.0000 37.0000 1.0 1 c5 c5 c5 120.0000 90.0000 1.0 1 h c c5 110.0000 44.4000 1.0 1 c c5 c5 120.0000 44.2000 1.0 1 c c c5 110.5000 46.6000 1.0 1 np c5 np 134.0000 102.0000 1.0 1 c5 c5 np 120.0000 90.0000 1.0 1 cp c5 np 120.0000 90.0000 1.0 1 h c5 np 120.0000 40.0000 1.0 1 c5 np c5 114.0000 75.1000 1.0 1 c5 np hn 120.0000 27.5000 1.0 1 c c5 np 120.0000 50.0000 1.0 1 n c' n 120.0000 102.0000 1.0 1 cp o c 109.5000 50.0000 1.0 1 np cp n 120.0000 102.0000 1.0 1 cp cp n 120.0000 102.0000 1.0 1 hn n cp 115.0000 37.5000 1.0 1 n3 c c' 109.5000 50.0000 1.0 1 cp c cp 110.5000 46.6000 1.0 1 c o c 109.5000 60.0000 1.0 1 h* o* h* 104.5000 50.0000 2.3 25 hspc ospc hspc 109.4700 50.0000 2.3 25 htip otip htip 104.5200 50.0000 1.0 1 p o c 120.0000 72.0000 1.0 1 p o p 120.0000 72.0000 1.0 1 o p o 109.5000 110.0000 1.0 1 o' p o 109.5000 110.0000 1.0 1 o' p o' 109.5000 110.0000 1.0 1 o- p o- 109.5000 110.0000 1.0 1 o p o- 109.5000 110.0000 1.0 1 h p o- 109.5000 80.0000 1.0 1 c5 np c 128.8000 70.0000 1.0 1 np c o 109.5000 80.0000 1.0 1 np c h 109.5000 80.0000 1.0 1 np c c 109.5000 80.0000 1.0 1 c= c' n 114.1000 53.5000 2.0 19 c=1 c' n 114.1000 53.5000 2.0 19 c=2 c' n 114.1000 53.5000 1.0 1 c' c= c= 122.3000 36.2000 2.0 19 c' c=1 c= 122.3000 36.2000 2.0 19 c' c=2 c= 122.3000 36.2000 2.0 19 c' c= c=1 122.3000 36.2000 2.0 19 c' c=1 c=1 122.3000 36.2000 2.0 19 c' c=2 c=1 122.3000 36.2000 2.0 19 c' c= c=2 122.3000 36.2000 2.0 19 c' c=1 c=2 122.3000 36.2000 2.0 19 c' c=2 c=2 122.3000 36.2000 1.0 1 c c= c= 122.3000 36.2000 2.0 19 c c=1 c= 122.3000 36.2000 2.0 19 c c=2 c= 122.3000 36.2000 2.0 19 c c= c=1 122.3000 36.2000 2.0 19 c c=1 c=1 122.3000 36.2000 2.0 19 c c=2 c=1 122.3000 36.2000 2.0 19 c c= c=2 122.3000 36.2000 2.0 19 c c=1 c=2 122.3000 36.2000 2.0 19 c c=2 c=2 122.3000 36.2000 1.0 1 c c= h 120.0000 37.5000 2.0 19 c c=1 h 120.0000 37.5000 2.0 19 c c=2 h 120.0000 37.5000 1.0 1 c= c c= 110.5000 46.6000 2.0 19 c=1 c c= 110.5000 46.6000 2.0 19 c=2 c c= 110.5000 46.6000 2.0 19 c=1 c c=1 110.5000 46.6000 2.0 19 c=1 c c=2 110.5000 46.6000 2.0 19 c=2 c c=2 110.5000 46.6000 1.0 1 c' c c= 110.5000 46.6000 2.0 19 c' c c=1 110.5000 46.6000 2.0 19 c' c c=2 110.5000 46.6000 1.0 1 h c c= 110.0000 44.4000 2.0 19 h c c=1 110.0000 44.4000 2.0 19 h c c=2 110.0000 44.4000 1.0 1 c= c= h 121.2000 33.8000 2.0 19 c=1 c= h 121.2000 33.8000 2.0 19 c=2 c= h 121.2000 33.8000 2.0 19 c= c=1 h 121.2000 33.8000 2.0 19 c=1 c=1 h 121.2000 33.8000 2.0 19 c=2 c=1 h 121.2000 33.8000 2.0 19 c= c=2 h 121.2000 33.8000 2.0 19 c=1 c=2 h 121.2000 33.8000 2.0 19 c=2 c=2 h 121.2000 33.8000 1.0 1 c= c= np 120.0000 90.0000 2.0 19 c=1 c= np 120.0000 90.0000 2.0 19 c=2 c= np 120.0000 90.0000 2.0 19 c= c=1 np 120.0000 90.0000 2.0 19 c=1 c=1 np 120.0000 90.0000 2.0 19 c=2 c=1 np 120.0000 90.0000 2.0 19 c= c=2 np 120.0000 90.0000 2.0 19 c=1 c=2 np 120.0000 90.0000 2.0 19 c=2 c=2 np 120.0000 90.0000 1.0 1 c= np c= 114.0000 75.1000 2.0 19 c=1 np c= 114.0000 75.1000 2.0 19 c=2 np c= 114.0000 75.1000 2.0 19 c=1 np c=1 114.0000 75.1000 2.0 19 c=1 np c=2 114.0000 75.1000 2.0 19 c=2 np c=2 114.0000 75.1000 1.0 1 o' c' c= 120.0000 50.0000 2.0 19 o' c' c=1 120.0000 50.0000 2.0 19 o' c' c=2 120.0000 50.0000 1.0 1 c c= c' 120.0000 50.0000 2.0 19 c c=1 c' 120.0000 50.0000 2.0 19 c c=2 c' 120.0000 50.0000 1.0 1 h c= np 120.0000 40.0000 2.0 19 h c=1 np 120.0000 40.0000 2.0 19 h c=2 np 120.0000 40.0000 1.0 1 c np c= 120.0000 50.0000 2.0 19 c np c=1 120.0000 50.0000 2.0 19 c np c=2 120.0000 50.0000 1.0 1 cp np c5 114.0000 75.1000 1.0 1 c5 cp np 120.0000 90.0000 1.0 1 c5 cp n 120.0000 102.0000 1.0 1 f c c 107.8000 99.0000 1.0 1 f c h 107.1000 62.0000 1.0 1 cl c c 107.8000 85.0000 1.0 1 cl c h 107.1000 67.0000 1.0 1 br c c 107.8000 96.0000 1.0 1 br c h 107.1000 56.0000 1.0 1 f cp cp 120.0000 99.0000 1.0 1 cl cp cp 120.0000 85.0000 1.0 1 br cp cp 120.0000 96.0000 1.0 1 si c h 112.3000 34.6000 1.0 1 c si c 113.5000 44.4000 1.0 1 c si h 109.1000 32.7000 1.0 1 h si h 112.0000 31.8000 1.0 1 si c si 122.5000 42.2000 1.0 1 c si o 117.3000 44.1000 1.0 1 o si h 113.4000 33.3000 1.0 1 si o si 149.8000 31.1000 1.0 1 o si o 113.1000 42.3000 1.0 1 si o c 124.1000 56.4000 1.3 5 nt nt cp 180.0 50.0 1.3 5 nt nt c 180.0 50.0 1.3 6 cs c5 c5 112.7000 70.0000 1.3 6 cs c5 h 124.0000 30.0000 1.3 6 c5 cs h 124.0000 30.0000 1.3 6 cs sp cs 92.5670 126.5060 1.3 6 sp cs c5 111.0390 88.7595 1.3 6 sp cs h 119.9000 30.2723 1.3 7 s' c' h 121.6300 40.9360 1.3 7 h c' h 117.0200 26.3900 1.3 7 c c' c 120.0000 40.0000 1.3 7 s' c' c 120.0000 40.0000 1.3 8 c5 op c5 120.0000 75.0000 1.8 14 sz oz sz 149.8000 31.1000 1.8 14 oz sz oz 113.1000 42.3000 1.8 14 oz sz h 113.4000 33.3000 1.8 14 h sz h 112.0000 31.8000 #bond-bond cvff > E = K(b,b') * (R - R0) * (R' - R0') !Ver Ref I J K K(b,b') !---- --- ---- ---- ---- ------- 1.0 1 c o c' 0.0000 1.0 1 h c h 0.0000 1.0 1 h c c 0.0000 1.0 1 c c c 28.5000 1.0 1 c c' o' 25.0000 1.0 1 h c c' 2.0000 1.0 1 c c c' 28.5000 1.0 1 c' n hn 2.0000 1.0 1 c' n c 25.3000 1.0 1 hn n c 2.0000 1.0 1 n c c 25.0000 1.0 1 n c h 2.0000 1.0 1 n c c' 25.0000 1.0 1 c c' n 45.9000 1.0 1 o' c' n 10.0000 1.0 1 c o ho 0.0000 1.0 1 o c h 0.0000 1.0 1 c c o 25.0000 1.0 1 o c o 25.0000 1.0 1 hn n hn 10.0000 1.0 1 o' c' o 0.0000 1.0 1 c c' o 0.0000 1.0 1 c' o ho 0.0000 1.0 1 h c' o 0.0000 1.0 1 h c' o' 25.0000 1.0 1 o- c' o- 50.0000 1.0 1 c c' o- 50.0000 1.0 1 h c' o- 50.0000 1.0 1 c n c 50.0000 1.0 1 h c' n 0.0000 1.0 1 cp cp h -16.0000 1.0 1 cp cp cp 45.0000 1.0 1 h c cp 0.0000 1.0 1 c cp cp 0.0000 1.0 1 c c cp 28.5000 1.0 1 cp o ho 0.0000 1.0 1 o cp cp 50.0000 1.0 1 c sh hs 0.0000 1.0 1 h c sh 0.0000 1.0 1 h c s 0.0000 1.0 1 c c sh 2.0000 1.0 1 c c s 2.0000 1.0 1 c s c 0.0000 1.0 1 c s s 0.0000 1.0 1 h c n3 0.0000 1.0 1 hn n3 hn 0.0000 1.0 1 c n3 c 0.0000 1.0 1 c n3 hn 0.0000 1.0 1 c c n3 0.0000 1.0 1 np cp np 0.0000 1.0 1 cp cp np 0.0000 1.0 1 h cp np 0.0000 1.0 1 cp np cp 0.0000 1.0 1 cp np hn 0.0000 1.0 1 h cp c5 -16.0000 1.0 1 cp cp c5 45.0000 1.0 1 cp c5 c5 0.0000 1.0 1 c5 c5 h -16.0000 1.0 1 c5 c5 c5 0.0000 1.0 1 h c c5 0.0000 1.0 1 c c5 c5 0.0000 1.0 1 c c c5 28.5000 1.0 1 np c5 np 0.0000 1.0 1 c5 c5 np 0.0000 1.0 1 cp c5 np 0.0000 1.0 1 h c5 np 0.0000 1.0 1 c5 np c5 0.0000 1.0 1 c5 np hn 0.0000 1.0 1 c c5 np 0.0000 1.0 1 n c' n 0.0000 1.0 1 cp o c 0.0000 1.0 1 np cp n 0.0000 1.0 1 cp cp n 0.0000 1.0 1 hn n cp 2.0000 1.0 1 n3 c c' 25.0000 1.0 1 cp c cp 28.5000 1.0 1 c o c 0.0000 1.0 1 h* o* h* -14.5000 1.0 1 p o c 0.0000 1.0 1 p o p 0.0000 1.0 1 o p o 80.0000 1.0 1 o' p o 40.0000 1.0 1 o' p o' 40.0000 1.0 1 o- p o- 40.0000 1.0 1 o p o- 40.0000 1.0 1 h p o- 0.0000 1.0 1 c5 np c 0.0000 1.0 1 np c o 0.0000 1.0 1 np c h 0.0000 1.0 1 np c c 0.0000 1.0 1 c= c' n 45.9000 2.0 19 c=1 c' n 45.9000 2.0 19 c=2 c' n 45.9000 1.0 1 c' c= c= 28.5000 2.0 19 c' c=1 c= 28.5000 2.0 19 c' c=2 c= 28.5000 2.0 19 c' c= c=1 28.5000 2.0 19 c' c=1 c=1 28.5000 2.0 19 c' c=2 c=1 28.5000 2.0 19 c' c= c=2 28.5000 2.0 19 c' c=1 c=2 28.5000 2.0 19 c' c=2 c=2 28.5000 1.0 1 c c= c= 28.5000 2.0 19 c c=1 c= 28.5000 2.0 19 c c=2 c= 28.5000 2.0 19 c c= c=1 28.5000 2.0 19 c c=1 c=1 28.5000 2.0 19 c c=2 c=1 28.5000 2.0 19 c c= c=2 28.5000 2.0 19 c c=1 c=2 28.5000 2.0 19 c c=2 c=2 28.5000 1.0 1 c c= h 0.0000 2.0 19 c c=1 h 0.0000 2.0 19 c c=2 h 0.0000 1.0 1 c= c c= 28.5000 2.0 19 c=1 c c= 28.5000 2.0 19 c=2 c c= 28.5000 2.0 19 c=1 c c=1 28.5000 2.0 19 c=1 c c=2 28.5000 2.0 19 c=2 c c=2 28.5000 1.0 1 c' c c= 28.5000 2.0 19 c' c c=1 28.5000 2.0 19 c' c c=2 28.5000 1.0 1 h c c= 0.0000 2.0 19 h c c=1 0.0000 2.0 19 h c c=2 0.0000 1.0 1 c= c= h 0.0000 2.0 19 c=1 c= h 0.0000 2.0 19 c=2 c= h 0.0000 2.0 19 c= c=1 h 0.0000 2.0 19 c=1 c=1 h 0.0000 2.0 19 c=2 c=1 h 0.0000 2.0 19 c= c=2 h 0.0000 2.0 19 c=1 c=2 h 0.0000 2.0 19 c=2 c=2 h 0.0000 1.0 1 c= c= np 0.0000 2.0 19 c=1 c= np 0.0000 2.0 19 c=2 c= np 0.0000 2.0 19 c= c=1 np 0.0000 2.0 19 c=1 c=1 np 0.0000 2.0 19 c=2 c=1 np 0.0000 2.0 19 c= c=2 np 0.0000 2.0 19 c=1 c=2 np 0.0000 2.0 19 c=2 c=2 np 0.0000 1.0 1 c= np c= 0.0000 2.0 19 c=1 np c= 0.0000 2.0 19 c=2 np c= 0.0000 2.0 19 c=1 np c=1 0.0000 2.0 19 c=1 np c=2 0.0000 2.0 19 c=2 np c=2 0.0000 1.0 1 o' c' c= 0.0000 2.0 19 o' c' c=1 0.0000 2.0 19 o' c' c=2 0.0000 1.0 1 c c= c' 0.0000 2.0 19 c c=1 c' 0.0000 2.0 19 c c=2 c' 0.0000 1.0 1 h c= np 0.0000 2.0 19 h c=1 np 0.0000 2.0 19 h c=2 np 0.0000 1.0 1 c np c= 0.0000 2.0 19 c np c=1 0.0000 2.0 19 c np c=2 0.0000 1.0 1 cp np c5 0.0000 1.0 1 c5 cp np 0.0000 1.0 1 c5 cp n 0.0000 1.0 1 f c c 0.0000 1.0 1 f c h 0.0000 1.0 1 cl c c 0.0000 1.0 1 cl c h 0.0000 1.0 1 br c c 0.0000 1.0 1 br c h 0.0000 1.0 1 f cp cp 0.0000 1.0 1 cl cp cp 0.0000 1.0 1 br cp cp 0.0000 1.0 1 si c h 23.8000 1.0 1 c si c 12.2000 1.0 1 c si h 6.7000 1.0 1 h si h 17.4000 1.0 1 si c si 12.2000 1.0 1 c si o 42.0000 1.0 1 o si h 27.9000 1.0 1 si o si 71.3000 1.0 1 o si o 71.3000 1.0 1 si o c 77.1000 1.3 6 cs c5 c5 0.0000 1.3 6 cs c5 h -16.0000 1.3 6 c5 cs h -16.0000 1.3 6 cs sp cs 0.0000 1.3 6 sp cs c5 0.0000 1.3 6 sp cs h 0.0000 1.8 14 h sz h 17.4000 1.8 14 sz oz sz 71.3000 1.8 14 oz sz oz 71.3000 1.8 14 oz sz h 27.9000 #bond-angle cvff > E = K * (R - R0) * (Theta - Theta0) !Ver Ref I J K K(b,theta) K(b',theta) !---- --- ---- ---- ---- ---------- ----------- 1.0 1 c o c' 57.0000 57.0000 1.0 1 h c h 0.0000 1.0 1 h c c 12.6000 38.4000 1.0 1 c c c 60.2000 1.0 1 c c' o' 30.0000 2.0000 1.0 1 h c c' 2.0000 38.4000 1.0 1 c c c' 60.2000 60.2000 1.0 1 c' n hn 23.3000 2.0000 1.0 1 c' n c 30.0000 31.5000 1.0 1 hn n c 2.0000 23.3000 1.0 1 n c c 35.0000 35.0000 1.0 1 n c h 40.0000 2.0000 1.0 1 n c c' 35.0000 35.0000 1.0 1 c c' n 31.5000 2.0000 1.0 1 o' c' n 2.0000 2.0000 1.0 1 c o ho 57.0000 0.0000 1.0 1 o c h 64.4000 0.0000 1.0 1 c c o 0.0000 0.0000 1.0 1 o c o 0.0000 1.0 1 hn n hn 2.0000 1.0 1 o' c' o 0.0000 0.0000 1.0 1 c c' o 0.0000 0.0000 1.0 1 c' o ho 0.0000 0.0000 1.0 1 h c' o 0.0000 0.0000 1.0 1 h c' o' 2.0000 30.0000 1.0 1 o- c' o- 0.0000 1.0 1 c c' o- 0.0000 30.0000 1.0 1 h c' o- 0.0000 30.0000 1.0 1 c n c 50.0000 1.0 1 h c' n 0.0000 0.0000 1.0 1 cp cp h 50.0000 0.0000 1.0 1 cp cp cp -50.0000 1.0 1 h c cp 12.6000 38.4000 1.0 1 c cp cp -50.0000 -50.0000 1.0 1 c c cp 60.2000 60.2000 1.0 1 cp o ho 0.0000 0.0000 1.0 1 o cp cp 0.0000 0.0000 1.0 1 c sh hs 0.0000 0.0000 1.0 1 h c sh 0.0000 0.0000 1.0 1 h c s 0.0000 0.0000 1.0 1 c c sh 50.0000 50.0000 1.0 1 c c s 50.0000 50.0000 1.0 1 c s c 0.0000 1.0 1 c s s 0.0000 0.0000 1.0 1 h c n3 0.0000 0.0000 1.0 1 hn n3 hn 0.0000 1.0 1 c n3 c 0.0000 1.0 1 c n3 hn 0.0000 0.0000 1.0 1 c c n3 0.0000 0.0000 1.0 1 np cp np 0.0000 1.0 1 cp cp np 0.0000 0.0000 1.0 1 h cp np 0.0000 50.0000 1.0 1 cp np cp 0.0000 1.0 1 cp np hn 0.0000 0.0000 1.0 1 h cp c5 0.0000 50.0000 1.0 1 cp cp c5 -50.0000 -50.0000 1.0 1 cp c5 c5 0.0000 0.0000 1.0 1 c5 c5 h 50.0000 0.0000 1.0 1 c5 c5 c5 0.0000 1.0 1 h c c5 12.6000 38.4000 1.0 1 c c5 c5 -50.0000 -50.0000 1.0 1 c c c5 60.2000 60.2000 1.0 1 np c5 np 0.0000 1.0 1 c5 c5 np 0.0000 0.0000 1.0 1 cp c5 np 0.0000 0.0000 1.0 1 h c5 np 0.0000 50.0000 1.0 1 c5 np c5 0.0000 1.0 1 c5 np hn 0.0000 0.0000 1.0 1 c c5 np 0.0000 0.0000 1.0 1 n c' n 0.0000 1.0 1 cp o c 0.0000 0.0000 1.0 1 np cp n 0.0000 0.0000 1.0 1 cp cp n 0.0000 0.0000 1.0 1 hn n cp 2.0000 23.3000 1.0 1 n3 c c' 35.0000 35.0000 1.0 1 cp c cp 60.2000 1.0 1 c o c 57.0000 1.0 1 h* o* h* 31.3000 1.0 1 p o c 0.0000 0.0000 1.0 1 p o p 0.0000 1.0 1 o p o 0.0000 1.0 1 o' p o 0.0000 0.0000 1.0 1 o' p o' 0.0000 1.0 1 o- p o- 0.0000 1.0 1 o p o- 0.0000 0.0000 1.0 1 h p o- 0.0000 60.0000 1.0 1 c5 np c 0.0000 0.0000 1.0 1 np c o 0.0000 0.0000 1.0 1 np c h 0.0000 0.0000 1.0 1 np c c 0.0000 0.0000 1.0 1 c= c' n 31.5000 2.0000 2.0 19 c=1 c' n 31.5000 2.0000 2.0 19 c=2 c' n 31.5000 2.0000 1.0 1 c' c= c= 60.2000 60.2000 2.0 19 c' c=1 c= 60.2000 60.2000 2.0 19 c' c=2 c= 60.2000 60.2000 2.0 19 c' c= c=1 60.2000 60.2000 2.0 19 c' c=1 c=1 60.2000 60.2000 2.0 19 c' c=2 c=1 60.2000 60.2000 2.0 19 c' c= c=2 60.2000 60.2000 2.0 19 c' c=1 c=2 60.2000 60.2000 2.0 19 c' c=2 c=2 60.2000 60.2000 1.0 1 c c= c= 60.2000 60.2000 2.0 19 c c=1 c= 60.2000 60.2000 2.0 19 c c=2 c= 60.2000 60.2000 2.0 19 c c= c=1 60.2000 60.2000 2.0 19 c c=1 c=1 60.2000 60.2000 2.0 19 c c=2 c=1 60.2000 60.2000 2.0 19 c c= c=2 60.2000 60.2000 2.0 19 c c=1 c=2 60.2000 60.2000 2.0 19 c c=2 c=2 60.2000 60.2000 1.0 1 c c= h 0.0000 38.4000 2.0 19 c c=1 h 0.0000 38.4000 2.0 19 c c=2 h 0.0000 38.4000 1.0 1 c= c c= 60.2000 2.0 19 c=1 c c= 60.2000 60.2000 2.0 19 c=2 c c= 60.2000 60.2000 2.0 19 c=1 c c=1 60.2000 2.0 19 c=1 c c=2 60.2000 60.2000 2.0 19 c=2 c c=2 60.2000 1.0 1 c' c c= 60.2000 60.2000 2.0 19 c' c c=1 60.2000 60.2000 2.0 19 c' c c=2 60.2000 60.2000 1.0 1 h c c= 12.6000 38.4000 2.0 19 h c c=1 12.6000 38.4000 2.0 19 h c c=2 12.6000 38.4000 1.0 1 c= c= h 38.4000 0.0000 2.0 19 c=1 c= h 38.4000 0.0000 2.0 19 c=2 c= h 38.4000 0.0000 2.0 19 c= c=1 h 38.4000 0.0000 2.0 19 c=1 c=1 h 38.4000 0.0000 2.0 19 c=2 c=1 h 38.4000 0.0000 2.0 19 c= c=2 h 38.4000 0.0000 2.0 19 c=1 c=2 h 38.4000 0.0000 2.0 19 c=2 c=2 h 38.4000 0.0000 2.0 19 c= c= np 0.0000 0.0000 2.0 19 c=1 c= np 0.0000 0.0000 2.0 19 c=2 c= np 0.0000 0.0000 2.0 19 c= c=1 np 0.0000 0.0000 2.0 19 c=1 c=1 np 0.0000 0.0000 2.0 19 c=2 c=1 np 0.0000 0.0000 1.0 1 c= c=2 np 0.0000 0.0000 2.0 19 c=1 c=2 np 0.0000 0.0000 2.0 19 c=2 c=2 np 0.0000 0.0000 1.0 1 c= np c= 0.0000 2.0 19 c=1 np c= 0.0000 0.0000 2.0 19 c=2 np c= 0.0000 0.0000 2.0 19 c=1 np c=1 0.0000 2.0 19 c=1 np c=2 0.0000 0.0000 2.0 19 c=2 np c=2 0.0000 1.0 1 o' c' c= 0.0000 0.0000 2.0 19 o' c' c=1 0.0000 0.0000 2.0 19 o' c' c=2 0.0000 0.0000 1.0 1 c c= c' 0.0000 0.0000 2.0 19 c c=1 c' 0.0000 0.0000 2.0 19 c c=2 c' 0.0000 0.0000 1.0 1 h c= np 0.0000 50.0000 2.0 19 h c=1 np 0.0000 50.0000 2.0 19 h c=2 np 0.0000 50.0000 1.0 1 c np c= 0.0000 0.0000 2.0 19 c np c=1 0.0000 0.0000 2.0 19 c np c=2 0.0000 0.0000 1.0 1 cp np c5 0.0000 0.0000 1.0 1 c5 cp np 0.0000 0.0000 1.0 1 c5 cp n 0.0000 0.0000 1.0 1 f c c 0.0000 0.0000 1.0 1 f c h 0.0000 0.0000 1.0 1 cl c c 0.0000 0.0000 1.0 1 cl c h 0.0000 0.0000 1.0 1 br c c 0.0000 0.0000 1.0 1 br c h 0.0000 0.0000 1.0 1 f cp cp 0.0000 0.0000 1.0 1 cl cp cp 0.0000 0.0000 1.0 1 br cp cp 0.0000 0.0000 1.0 1 si c h 24.5000 16.2000 1.0 1 c si c 1.3000 1.0 1 c si h 1.9000 -4.1000 1.0 1 h si h 4.2000 1.0 1 si c si 20.0000 1.0 1 c si o -19.0000 45.0000 1.0 1 o si h 0.0000 -6.4000 1.0 1 si o si 19.0000 1.0 1 o si o 11.0000 1.0 1 si o c 80.0000 62.0000 1.3 6 cs c5 c5 0.0000 0.0000 1.3 6 cs c5 h 50.0000 0.0000 1.3 6 c5 cs h 50.0000 0.0000 1.3 6 cs sp cs 0.0000 1.3 6 sp cs c5 0.0000 0.0000 1.3 6 sp cs h 0.0000 0.0000 1.8 14 h sz h 4.2000 1.8 14 sz oz sz 19.0000 1.8 14 oz sz oz 11.0000 1.8 14 oz sz h 0.0000 -6.4000 #torsion_1 cvff > E = Kphi * [ 1 + cos(n*Phi - Phi0) ] !Ver Ref I J K L Kphi n Phi0 !---- --- ---- ---- ---- ---- ------- ------ ------- 2.3 23 * cp no * 10.0000 2 180.0000 1.0 1 * cp c' * 10.0000 2 180.0000 1.0 1 * c c * 1.4225 3 0.0000 1.0 1 * c c' * 0.0000 0 0.0000 1.0 1 * c n * 0.0000 0 0.0000 1.0 1 * c o * 0.3900 3 0.0000 1.0 1 * c of * 0.3900 3 0.0000 1.0 1 * c' n2 * 6.0000 2 180.0000 1.0 1 * cr n2 * 13.6000 2 180.0000 1.0 1 * n cr * 13.6000 2 180.0000 1.0 1 * c' o * 4.5000 2 180.0000 1.0 1 * cp cp * 12.0000 2 180.0000 1.0 1 * cp c * 0.0000 2 0.0000 1.9 17 cp cp c cp 0.6750 4 0.0000 1.0 1 * ct ct * 0.0000 0 0.0000 1.0 1 * c ct * 0.0000 0 0.0000 1.0 1 * c' ct * 0.0000 0 0.0000 1.0 1 * o ct * 0.0000 0 0.0000 1.0 1 * n ct * 0.0000 0 0.0000 1.0 1 * s ct * 0.0000 0 0.0000 1.0 1 * cp ct * 0.0000 0 0.0000 1.0 1 * ct nt * 0.0000 0 0.0000 1.3 5 * c nt * 0.0000 0 0.0000 1.3 5 * c' nt * 0.0000 0 0.0000 1.3 5 * o nt * 0.0000 0 0.0000 1.3 5 * n nt * 0.0000 0 0.0000 1.3 5 * s nt * 0.0000 0 0.0000 1.3 5 * cp nt * 0.0000 0 0.0000 1.0 1 * cp o * 1.5000 2 180.0000 1.9 16 cp cp o c 1.8000 2 180.0000 1.0 1 * cp of * 3.5000 2 180.0000 1.0 1 * c sh * 0.4200 3 0.0000 1.0 1 * c s * 0.4200 3 0.0000 1.0 1 * s s * 5.5000 2 0.0000 1.0 1 * n3 c * 0.8000 3 0.0000 1.0 1 * n2 c * 0.0000 0 0.0000 1.0 1 * cp np * 4.0000 2 180.0000 1.0 1 * cp n2 * 10.0000 2 180.0000 1.0 1 * cp n * 10.0000 2 180.0000 1.0 1 * p o * 0.7500 3 0.0000 1.0 1 * c= np * 4.0000 2 180.0000 2.0 19 * c=1 np * 4.0000 2 180.0000 2.0 19 * c=2 np * 4.0000 2 180.0000 1.0 1 * c= c= * 16.3000 2 180.0000 2.0 19 * c=1 c= * 16.3000 2 180.0000 2.0 19 * c=2 c= * 16.3000 2 180.0000 2.0 19 * c=1 c=1 * 16.3000 2 180.0000 2.0 19 * c=1 c=2 * 16.3000 2 180.0000 2.0 19 * c=2 c=2 * 16.3000 2 180.0000 1.0 1 * c= c * 1.2660 3 0.0000 2.0 19 * c=1 c * 1.2660 3 0.0000 2.0 19 * c=2 c * 1.2660 3 0.0000 1.0 1 * np c * 0.0000 0 0.0000 1.0 1 * c' c= * 1.8000 2 180.0000 2.0 19 * c' c=1 * 1.8000 2 180.0000 2.0 19 * c' c=2 * 1.8000 2 180.0000 1.3 6 * cs cp * 6.0000 2 180.0000 1.3 6 cs sp cs cp 12.0000 2 180.0000 1.3 6 cs sp cs h 3.9316 2 180.0000 1.3 6 sp cs cp cp 6.4517 2 180.0000 1.3 6 sp cs cp h 2.0000 2 180.0000 1.0 1 c c' n c 3.2000 2 180.0000 1.0 1 c c' n hn 1.2000 2 180.0000 1.0 1 o' c' n c 3.8000 2 180.0000 1.0 1 o' c' n hn 1.8000 2 180.0000 1.0 1 h c' n c 3.2000 2 180.0000 1.0 1 h c si c 0.4000 3 0.0000 1.0 1 h c si h 0.2800 3 0.0000 1.0 1 c si c si -1.7000 3 0.0000 1.0 1 h si c si 1.0000 3 0.0000 1.0 1 h c si o -0.1000 3 0.0000 1.0 1 c si o si 0.4000 3 0.0000 1.0 1 h si o si 1.0000 3 0.0000 1.0 1 si o si o 0.3000 3 0.0000 1.0 1 o si o c 0.1000 3 0.0000 1.0 1 h si o c -0.1000 3 0.0000 1.0 1 si o c h 0.7000 3 0.0000 1.8 14 sz oz sz oz 0.3000 3 0.0000 1.8 14 h sz oz sz 1.0000 3 0.0000 #angle-angle-torsion_1 cvff > E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) !Ver Ref I J K L K(Ang,Ang,Tor) !---- --- ---- ---- ---- ---- -------------- 1.0 1 * c c * -10.5000 1.0 1 * c c' * 0.0000 1.0 1 * c n * 0.0000 1.0 1 * c o * 0.0000 1.0 1 * c of * 0.0000 1.0 1 * c' n2 * 0.0000 1.0 1 * cr n2 * 0.0000 1.0 1 * n cr * 0.0000 1.0 1 * c' o * 0.0000 1.0 1 * cp cp * -8.5000 1.0 1 * cp c * 0.0000 1.0 1 * ct ct * 0.0000 1.0 1 * c ct * 0.0000 1.0 1 * c' ct * 0.0000 1.0 1 * o ct * 0.0000 1.0 1 * n ct * 0.0000 1.0 1 * s ct * 0.0000 1.0 1 * cp ct * 0.0000 1.0 1 * ct nt * 0.0000 1.0 1 * cp o * 0.0000 1.0 1 * cp of * 0.0000 1.0 1 * c sh * -10.5000 1.0 1 * c s * -10.5000 1.0 1 * s s * 0.0000 1.0 1 * n3 c * -10.5000 1.0 1 * n2 c * 0.0000 1.0 1 * cp np * 0.0000 1.0 1 * cp n2 * 0.0000 1.0 1 * cp n * 0.0000 1.0 1 * cp c' * 0.0000 1.0 1 * p o * 0.0000 1.0 1 * c= np * 0.0000 2.0 19 * c=1 np * 0.0000 2.0 19 * c=2 np * 0.0000 1.0 1 * c= c= * 0.0000 2.0 19 * c=1 c= * 0.0000 2.0 19 * c=2 c= * 0.0000 2.0 19 * c=1 c=1 * 0.0000 2.0 19 * c=1 c=2 * 0.0000 2.0 19 * c=2 c=2 * 0.0000 1.0 1 * c= c * 0.0000 2.0 19 * c=1 c * 0.0000 2.0 19 * c=2 c * 0.0000 1.0 1 * np c * 0.0000 1.0 1 * c' c= * 0.0000 2.0 19 * c' c=1 * 0.0000 2.0 19 * c' c=2 * 0.0000 1.3 6 * cs cp * -8.5000 1.3 6 cs sp cs cp -8.5000 1.3 6 cs sp cs h -8.5000 1.3 6 sp cs cp cp -8.5000 1.3 6 sp cs cp h -8.5000 1.0 1 c c' n c -8.0000 1.0 1 c c' n hn -12.0000 1.0 1 o' c' n c -8.0000 1.0 1 o' c' n hn -12.0000 1.0 1 h c' n c -8.0000 1.0 1 h c si c 0.0000 1.0 1 h c si h 0.0000 1.0 1 c si c si 0.0000 1.0 1 h si c si 0.0000 1.0 1 h c si o 0.0000 1.0 1 c si o si 0.0000 1.0 1 h si o si 0.0000 1.0 1 si o si o 0.0000 1.0 1 o si o c 0.0000 1.0 1 h si o c 0.0000 1.0 1 si o c h 0.0000 1.8 14 sz oz sz oz 0.0000 1.8 14 h sz oz sz 0.0000 #out_of_plane cvff > E = Kchi * [ 1 + cos(n*Chi - Chi0) ] !Ver Ref I J K L Kchi n Chi0 !---- --- ---- ---- ---- ---- ------- ------ ------- 2.3 23 c' cp cp cp 10.0000 2 180.0000 2.3 23 cp c' o' o' 10.0000 2 180.0000 2.3 23 cp no o' o' 10.0000 2 180.0000 2.3 23 cp cp cp no 10.0000 2 180.0000 1.0 1 c c' n o' 10.0000 2 180.0000 1.0 1 c' n c hn 0.0500 2 180.0000 1.0 1 c c' n2 o' 10.0000 2 180.0000 1.0 1 h c' n2 o' 10.0000 2 180.0000 1.0 1 hn n2 c' hn 0.0500 2 180.0000 1.0 1 c c' o' o' 11.6000 2 180.0000 1.0 1 h c' o' o' 11.6000 2 180.0000 1.0 1 c' n c c 0.0500 2 180.0000 1.0 1 h c' o' n 0.0500 2 180.0000 1.0 1 cp cp cp h 0.3700 2 180.0000 1.0 1 cp cp cp c 0.3700 2 180.0000 1.0 1 cp cp cp cp 0.3700 2 180.0000 1.0 1 cp cp cp o' 0.0000 2 180.0000 1.0 1 cp cp h np 0.3700 2 180.0000 1.0 1 h cp np np 0.3700 2 180.0000 1.0 1 cp cp cp np 0.3700 2 180.0000 1.0 1 n2 cp np np 0.3700 2 180.0000 1.0 1 cp n2 hn hn 0.0000 2 180.0000 1.0 1 n c' n2 n2 10.0000 2 180.0000 1.0 1 hn np cp cp 0.3700 2 180.0000 1.0 1 c cp cp np 0.3700 2 180.0000 1.0 1 n2 cp cp np 0.3700 2 180.0000 1.0 1 c= c' n2 o' 10.0000 2 180.0000 1.0 1 c c= c' c= 11.1000 2 180.0000 1.0 1 h c= np c= 11.1000 2 180.0000 1.0 1 h c= c c= 11.1000 2 180.0000 1.0 1 c np cp cp 0.3700 2 180.0000 1.0 1 cp cp np np 0.3700 2 180.0000 1.3 6 sp cs cp h 2.9998 2 180.0000 1.3 6 cp cp cs h 0.3700 2 180.0000 1.3 7 h c' s' h 7.5300 2 180.0000 1.3 7 c c' c s' 7.5300 2 180.0000 #out_of_plane-out_of_plane cvff > E = Koo * Chi * Chi' !Ver Ref I J K L Koo !---- --- ---- ---- ---- ---- ------- 1.0 1 c c' n o' 0.0100 1.0 1 c' n c hn 0.0100 1.0 1 c c' n2 o' 0.0100 1.0 1 h c' n2 o' 0.0100 1.0 1 hn n2 c' hn 0.0100 1.0 1 c c' o' o' 0.0000 1.0 1 h c' o' o' 0.0000 1.0 1 c' n c c 0.0000 1.0 1 h c' o' n 0.0000 1.0 1 cp cp cp h 0.0000 1.0 1 cp cp cp c 0.0000 1.0 1 cp cp cp cp 0.0000 1.0 1 cp cp cp o' 0.0000 1.0 1 cp cp h np 0.0000 1.0 1 h cp np np 0.0000 1.0 1 cp cp cp np 0.0000 1.0 1 n2 cp np np 0.0000 1.0 1 cp n2 hn hn 0.0000 1.0 1 n c' n2 n2 0.0100 1.0 1 hn np cp cp 0.0000 1.0 1 c cp cp np 0.0000 1.0 1 n2 cp cp np 0.0000 1.0 1 c= c' n2 o' 0.0100 1.0 1 c c= c' c= 0.0000 1.0 1 h c= np c= 0.0000 1.0 1 h c= c c= 0.0000 1.0 1 c np cp cp 0.0000 1.0 1 cp cp np np 0.0000 1.3 6 sp cs cp h 0.0000 1.3 6 cp cp cs h 0.0000 #angle-angle cvff > E = K * (Theta - Theta0) * (Theta' - Theta0') ! J' I' K' !Ver Ref I J K K !---- --- ---- ---- ---- ---- ------- 1.0 1 c c c c -7.9000 1.0 1 h c h h 0.0000 1.0 1 h c h c 0.0000 1.0 1 h c c h -7.9000 1.0 1 h c c c -7.9000 1.0 1 c c h c 0.0000 1.0 1 h c h c' 0.0000 1.0 1 h c c' h -7.5000 1.0 1 c' n hn c 0.0000 1.0 1 c' n c hn -7.5000 1.0 1 c n c' hn 0.0000 1.0 1 c c n h -7.9000 1.0 1 c c h n -7.9000 1.0 1 h c c n -7.9000 1.0 1 c c c' h -7.9000 1.0 1 c c h c' 0.0000 1.0 1 c' c c h -7.9000 1.0 1 n c h c' -7.9000 1.0 1 n c c' h -7.9000 1.0 1 c' c n h -7.9000 1.0 1 n c c c' -7.9000 1.0 1 n c c' c -7.9000 1.0 1 c c n c' -7.9000 1.0 1 c c' o' n 0.0000 1.0 1 c c' n o' -7.5000 1.0 1 n c' c o' 0.0000 1.0 1 h c n h -7.5000 1.0 1 h c h n 0.0000 1.0 1 h c o h 0.0000 1.0 1 h c h o 0.0000 1.0 1 h c c o 0.0000 1.0 1 h c o c 0.0000 1.0 1 c c h o 0.0000 1.0 1 c c c o 0.0000 1.0 1 c c o c 0.0000 1.0 1 hn n c' hn 0.0000 1.0 1 hn n hn c' 0.0000 1.0 1 c c' o' o 0.0000 1.0 1 c c' o o' 0.0000 1.0 1 o c' c o' 0.0000 1.0 1 o' c' h o 0.0000 1.0 1 h c' o' o 0.0000 1.0 1 h c' o o' 0.0000 1.0 1 h c' o- o- 0.0000 1.0 1 o- c' h o- 0.0000 1.0 1 c c' o- o- 0.0000 1.0 1 o- c' c o- 0.0000 1.0 1 c' n c c 10.0000 1.0 1 c n c' c 10.0000 1.0 1 h c' o' n 0.0000 1.0 1 o' c' n h 0.0000 1.0 1 o' c' h n 0.0000 1.0 1 cp cp h cp 14.0000 1.0 1 cp cp cp h 10.0000 1.0 1 cp c h h 0.0000 1.0 1 h c cp h -7.9000 1.0 1 cp cp c cp 0.0000 1.0 1 c cp cp cp 0.0000 1.0 1 cp c c h -7.9000 1.0 1 h c cp c -7.9000 1.0 1 cp c h c 0.0000 1.0 1 cp cp cp o 0.0000 1.0 1 cp cp o cp 0.0000 1.0 1 h c s h -10.0000 1.0 1 h c sh h -10.0000 1.0 1 s c h h 0.0000 1.0 1 sh c h h 0.0000 1.0 1 h c s c 0.0000 1.0 1 h c sh c 0.0000 1.0 1 c c h s 0.0000 1.0 1 c c h sh 0.0000 1.0 1 h c c s 0.0000 1.0 1 h c c sh 0.0000 1.0 1 c c h n3 0.0000 1.0 1 hn n3 hn hn 0.0000 1.0 1 c c n3 h 0.0000 1.0 1 h c c n3 0.0000 1.0 1 h c h n3 0.0000 1.0 1 h c n3 h 0.0000 1.0 1 c n3 c hn 0.0000 1.0 1 c n3 hn c 0.0000 1.0 1 c n hn hn 0.0000 1.0 1 hn n c hn 0.0000 1.0 1 c n3 hn hn 0.0000 1.0 1 hn n3 c hn 0.0000 1.0 1 c n3 c c 0.0000 1.0 1 h cp cp np 0.0000 1.0 1 h cp np cp 0.0000 1.0 1 cp cp h np 0.0000 1.0 1 np cp h np 0.0000 1.0 1 np cp np h 0.0000 1.0 1 cp np hn cp 0.0000 1.0 1 cp np cp hn 0.0000 1.0 1 cp cp h c5 0.0000 1.0 1 h cp cp c5 0.0000 1.0 1 h cp c5 cp 0.0000 1.0 1 c5 c5 c5 cp 0.0000 1.0 1 c5 c5 cp c5 0.0000 1.0 1 np c5 cp c5 0.0000 1.0 1 cp c5 np c5 0.0000 1.0 1 cp c5 c5 np 0.0000 1.0 1 hn np c5 c5 0.0000 1.0 1 c5 np hn c5 0.0000 1.0 1 h c5 np c5 0.0000 1.0 1 np c5 h c5 0.0000 1.0 1 h c5 c5 np 0.0000 1.0 1 h c5 c5 c5 0.0000 1.0 1 c5 c5 h c5 0.0000 1.0 1 h c c c5 0.0000 1.0 1 h c c5 c 0.0000 1.0 1 c c h c5 0.0000 1.0 1 h c c5 h 0.0000 1.0 1 h c h c5 0.0000 1.0 1 c5 c5 c c5 0.0000 1.0 1 c c5 c5 c5 0.0000 1.0 1 np c5 c c5 0.0000 1.0 1 c c5 np c5 0.0000 1.0 1 c c5 c5 np 0.0000 1.0 1 h c5 np np 0.0000 1.0 1 np c5 h np 0.0000 1.0 1 n c' n n 0.0000 1.0 1 np cp np n 0.0000 1.0 1 np cp n np -8.0000 1.0 1 cp n hn hn 0.0000 1.0 1 hn n cp hn -8.0000 1.0 1 c c n3 c' -7.9000 1.0 1 c c c' n3 -7.9000 1.0 1 c' c c n3 -7.9000 1.0 1 h c n3 c' -7.9000 1.0 1 h c c' n3 -7.9000 1.0 1 c' c h n3 -7.9000 1.0 1 n cp np cp 0.0000 1.0 1 n cp cp np 0.0000 1.0 1 cp cp n np 0.0000 1.0 1 h c cp cp 0.0000 1.0 1 cp c h cp 0.0000 1.0 1 o' c' n c= 0.0000 1.0 1 o' c' c= n 0.0000 1.0 1 n c' o' c= 0.0000 1.0 1 c c= c' c= 0.0000 1.0 1 c' c= c c= 0.0000 1.0 1 c c= c= c' 0.0000 1.0 1 h c c= c= 0.0000 1.0 1 h c c= h 0.0000 1.0 1 c= c h c= 0.0000 1.0 1 h c h c= 0.0000 1.0 1 h c= c= np 0.0000 1.0 1 np c= h c= 0.0000 1.0 1 h c= np c= 0.0000 1.0 1 h c= c c= 0.0000 1.0 1 h c= c= c 0.0000 1.0 1 c c= h c= 0.0000 1.0 1 c np c= c= 0.0000 1.0 1 c= np c c= 0.0000 1.0 1 h c n c= 0.0000 1.0 1 c= c h n 0.0000 1.0 1 c' c n c= 0.0000 1.0 1 h c c= n 0.0000 1.0 1 c' c c= n 0.0000 1.0 1 c= c c' n 0.0000 1.0 1 c' c h c= 0.0000 1.0 1 h c c= c' 0.0000 1.0 1 h c c' c= 0.0000 1.0 1 c c np o 0.0000 1.0 1 h c np c 0.0000 1.0 1 o c c np 0.0000 1.0 1 h c c np 0.0000 1.0 1 h c np o 0.0000 1.0 1 c c o np 0.0000 1.0 1 h c o np 0.0000 1.0 1 c c h np 0.0000 1.0 1 o c h np 0.0000 1.0 1 c5 np c c5 0.0000 1.0 1 c np c5 c5 0.0000 1.0 1 np c5 c5 c5 0.0000 1.0 1 np c5 np c5 0.0000 1.0 1 n cp np c5 0.0000 1.0 1 np cp n c5 0.0000 1.0 1 n cp c5 np 0.0000 1.0 1 np c5 c5 np 0.0000 1.0 1 o- p o o- 0.0000 1.0 1 o p o- o- 0.0000 1.0 1 o- p o- o- 0.0000 1.0 1 h p o- o- 30.0000 1.0 1 o- p h o- 30.0000 1.0 1 o' p o o 0.0000 1.0 1 o' p o o' 0.0000 1.0 1 o p o' o 0.0000 1.0 1 o' p o' o 0.0000 #morse_bond cvff_auto > E = D * (1 - exp(-ALPHA*(R - R0)))^2 !Ver Ref I J R0 D ALPHA !---- --- ---- ---- ------- -------- ------- 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150 2.0 18 c3m_ c4m_ 1.5260 88.0000 1.9150 2.0 18 c3m_ c_ 1.5260 88.0000 1.9150 2.0 18 c3m_ c'_ 1.5200 76.0000 1.9300 2.0 18 c3m_ cp_ 1.5100 76.0000 1.9300 2.0 18 c3m_ c=_ 1.5000 80.7000 2.0000 2.0 18 c3m_ c=_1 1.5000 80.7000 2.0000 2.0 18 c3m_ c=_2 1.5000 80.7000 2.0000 2.0 18 c3m_ c=_3 1.5000 80.7000 2.0000 2.0 18 c3m_ ct_ 1.4000 85.0000 2.0000 2.0 18 c3m_ na_ 1.4700 68.0000 2.2900 2.0 18 c3m_ n3m_ 1.4850 68.0000 2.2900 2.0 18 c3m_ n4m_ 1.4700 68.0000 2.2900 2.0 18 c3m_ n_ 1.4600 72.0000 2.2900 2.0 18 c3m_ np_ 1.4750 84.2000 2.0000 2.0 18 c3m_ n=_ 1.4750 84.2000 2.0000 2.0 18 c3m_ n=_1 1.4750 84.2000 2.0000 2.0 18 c3m_ n=_2 1.4750 84.2000 2.0000 2.0 18 c3m_ n=_3 1.4750 84.2000 2.0000 2.0 18 c3m_ n+_ 1.4620 67.7209 2.0000 2.0 18 c3m_ o_ 1.4250 68.3000 2.0000 2.0 18 c3m_ o'_ 1.3800 79.7371 2.0000 2.0 18 c3m_ o3e_ 1.4340 68.3000 2.0000 2.0 18 c3m_ o4e_ 1.4250 68.3000 2.0000 2.0 18 c3m_ op_ 1.3800 86.6371 2.0000 2.0 18 c3m_ s_ 1.8000 57.0000 2.0000 2.0 18 c3m_ sp_ 1.7700 60.6331 2.0000 2.0 18 c3m_ s'_ 1.7700 64.3331 2.0000 2.0 18 c3m_ s3e_ 1.8000 57.0000 2.0000 2.0 18 c3m_ s4e_ 1.8000 57.0000 2.0000 2.0 18 c3m_ h_ 1.1050 108.6000 1.7710 2.0 18 c3m_ p_ 1.7500 62.2836 2.0000 2.0 18 c3m_ f_ 1.3630 124.0000 2.0000 2.0 18 c3m_ cl_ 1.7610 78.5000 2.0000 2.0 18 c3m_ br_ 1.9200 55.9000 2.0000 2.0 18 c3m_ si_ 1.8090 59.5000 2.0000 2.0 18 c3m_ i_ 2.1200 50.0000 2.0000 2.0 18 c4m_ c4m_ 1.5520 88.0000 1.9150 2.0 18 c4m_ c_ 1.5260 88.0000 1.9150 2.0 18 c4m_ c'_ 1.5200 76.0000 1.9300 2.0 18 c4m_ cp_ 1.5100 76.0000 1.9300 2.0 18 c4m_ c=_ 1.5000 80.7000 2.0000 2.0 18 c4m_ c=_1 1.5000 80.7000 2.0000 2.0 18 c4m_ c=_2 1.5000 80.7000 2.0000 2.0 18 c4m_ c=_3 1.5000 80.7000 2.0000 2.0 18 c4m_ ct_ 1.4000 85.0000 2.0000 2.0 18 c4m_ na_ 1.4700 68.0000 2.2900 2.0 18 c4m_ n3m_ 1.4700 68.0000 2.2900 2.0 18 c4m_ n4m_ 1.4670 68.0000 2.2900 2.0 18 c4m_ n_ 1.4600 72.0000 2.2900 2.0 18 c4m_ np_ 1.4750 84.2000 2.0000 2.0 18 c4m_ n=_ 1.4750 84.2000 2.0000 2.0 18 c4m_ n=_1 1.4750 84.2000 2.0000 2.0 18 c4m_ n=_2 1.4750 84.2000 2.0000 2.0 18 c4m_ n=_3 1.4750 84.2000 2.0000 2.0 18 c4m_ n+_ 1.4620 67.7209 2.0000 2.0 18 c4m_ o_ 1.4250 68.3000 2.0000 2.0 18 c4m_ o'_ 1.3800 79.7371 2.0000 2.0 18 c4m_ o3e_ 1.4250 68.3000 2.0000 2.0 18 c4m_ o4e_ 1.4462 68.3000 2.0000 2.0 18 c4m_ op_ 1.3800 86.6371 2.0000 2.0 18 c4m_ s_ 1.8000 57.0000 2.0000 2.0 18 c4m_ sp_ 1.7700 60.6331 2.0000 2.0 18 c4m_ s'_ 1.7700 64.3331 2.0000 2.0 18 c4m_ s3e_ 1.8000 57.0000 2.0000 2.0 18 c4m_ s4e_ 1.8470 57.0000 2.0000 2.0 18 c4m_ h_ 1.1050 108.6000 1.7710 2.0 18 c4m_ p_ 1.7500 62.2836 2.0000 2.0 18 c4m_ f_ 1.3630 124.0000 2.0000 2.0 18 c4m_ cl_ 1.7610 78.5000 2.0000 2.0 18 c4m_ br_ 1.9200 55.9000 2.0000 2.0 18 c4m_ si_ 1.8090 59.5000 2.0000 2.0 18 c4m_ i_ 2.1200 50.0000 2.0000 2.0 18 c_ n3m_ 1.4700 68.0000 2.2900 2.0 18 c_ n4m_ 1.4700 68.0000 2.2900 2.0 18 c'_ n3m_ 1.4460 68.0000 2.0000 2.0 18 c'_ n4m_ 1.4000 83.0000 2.0000 2.0 18 c'_ s3e_ 1.7700 58.0627 1.7361 2.0 18 c'_ s4e_ 1.7700 58.0627 1.7361 2.0 18 cp_ n3m_ 1.4200 70.0000 2.0000 2.0 18 cp_ n4m_ 1.4200 70.0000 2.0000 2.0 18 cp_ s3e 1.7300 57.0000 2.0000 2.0 18 cp_ s4e 1.7300 57.0000 2.0000 2.0 18 c=_ n3m_ 1.4370 68.4292 2.0000 2.0 18 c=_ n4m_ 1.4370 68.4292 2.0000 2.0 18 c=_1 n3m_ 1.4370 68.4292 2.0000 2.0 18 c=_1 n4m_ 1.4370 68.4292 2.0000 2.0 18 c=_2 n3m_ 1.4370 68.4292 2.0000 2.0 18 c=_2 n4m_ 1.4370 68.4292 2.0000 2.0 18 c=_3 n3m_ 1.4370 68.4292 2.0000 2.0 18 c=_3 n4m_ 1.4370 68.4292 2.0000 2.0 18 c=_ s3e_ 1.7750 63.7360 2.0000 2.0 18 c=_ s4e_ 1.7750 63.7360 2.0000 2.0 18 c=_1 s3e_ 1.7750 63.7360 2.0000 2.0 18 c=_1 s4e_ 1.7750 63.7360 2.0000 2.0 18 c=_2 s3e_ 1.7750 63.7360 2.0000 2.0 18 c=_2 s4e_ 1.7750 63.7360 2.0000 2.0 18 c=_3 s3e_ 1.7750 63.7360 2.0000 2.0 18 c=_3 s4e_ 1.7750 63.7360 2.0000 2.0 18 ct_ n3m_ 1.3820 71.7024 2.0000 2.0 18 ct_ n4m_ 1.3820 71.7024 2.0000 2.0 18 ct_ s3e_ 1.7200 67.8582 2.0000 2.0 18 ct_ s4e_ 1.7200 67.8582 2.0000 2.0 18 na_ n3m_ 1.3940 55.2000 2.0000 2.0 18 na_ n4m_ 1.3940 55.2000 2.0000 2.0 18 na_ s3e_ 1.7320 51.7351 2.0000 2.0 18 na_ s4e_ 1.7320 51.7351 2.0000 2.0 18 n3m_ n3m_ 1.3940 55.2000 2.0000 2.0 18 n3m_ n4m_ 1.3940 55.2000 2.0000 2.0 18 n3m_ n_ 1.3670 55.4242 2.0000 2.0 18 n3m_ np_ 1.3670 68.6242 2.0000 2.0 18 n3m_ n=_ 1.3670 68.6242 2.0000 2.0 18 n3m_ n=_1 1.3670 68.6242 2.0000 2.0 18 n3m_ n=_2 1.3670 68.6242 2.0000 2.0 18 n3m_ n=_3 1.3670 68.6242 2.0000 2.0 18 n3m_ n+_ 1.3940 52.7898 2.0000 2.0 18 n3m_ o_ 1.3250 75.3375 2.0000 2.0 18 n3m_ op_ 1.3120 68.5440 2.0000 2.0 18 n3m_ o'_ 1.3120 61.6440 2.0000 2.0 18 n3m_ s_ 1.7320 51.7351 2.0000 2.0 18 n3m_ sp_ 1.7020 47.7438 2.0000 2.0 18 n3m_ s'_ 1.7020 51.4438 2.0000 2.0 18 n3m_ s3e_ 1.7320 51.7351 2.0000 2.0 18 n3m_ s4e_ 1.7320 51.7351 2.0000 2.0 18 n3m_ p_ 1.6820 52.6350 2.0000 2.0 18 n3m_ h_ 1.0260 88.0000 2.2800 2.0 18 n3m_ f_ 1.3520 50.2463 2.0000 2.0 18 n3m_ cl_ 1.6890 56.6065 2.0000 2.0 18 n3m_ br_ 1.8370 50.9585 2.0000 2.0 18 n3m_ i_ 2.0230 46.0026 2.0000 2.0 18 n3m_ si_ 1.7920 51.1059 2.0000 2.0 18 n4m_ n4m_ 1.3940 55.2000 2.0000 2.0 18 n4m_ n_ 1.3670 55.4242 2.0000 2.0 18 n4m_ np_ 1.3670 68.6242 2.0000 2.0 18 n4m_ n=_ 1.3670 68.6242 2.0000 2.0 18 n4m_ n=_1 1.3670 68.6242 2.0000 2.0 18 n4m_ n=_2 1.3670 68.6242 2.0000 2.0 18 n4m_ n=_3 1.3670 68.6242 2.0000 2.0 18 n4m_ n+_ 1.3940 52.7898 2.0000 2.0 18 n4m_ o_ 1.3250 75.3375 2.0000 2.0 18 n4m_ op_ 1.3120 68.5440 2.0000 2.0 18 n4m_ o'_ 1.3120 61.6440 2.0000 2.0 18 n4m_ s_ 1.7320 51.7351 2.0000 2.0 18 n4m_ sp_ 1.7020 47.7438 2.0000 2.0 18 n4m_ s'_ 1.7020 51.4438 2.0000 2.0 18 n4m_ s3e_ 1.7320 51.7351 2.0000 2.0 18 n4m_ s4e_ 1.7320 51.7351 2.0000 2.0 18 n4m_ p_ 1.6820 52.6350 2.0000 2.0 18 n4m_ h_ 1.0260 88.0000 2.2800 2.0 18 n4m_ f_ 1.3520 50.2463 2.0000 2.0 18 n4m_ cl_ 1.6890 56.6065 2.0000 2.0 18 n4m_ br_ 1.8370 50.9585 2.0000 2.0 18 n4m_ i_ 2.0230 46.0026 2.0000 2.0 18 n4m_ si_ 1.7920 51.1059 2.0000 2.0 18 n_ s3e_ 1.7050 52.6552 2.0000 2.0 18 n_ s4e_ 1.7050 52.6552 2.0000 2.0 18 np_ s3e_ 1.7050 65.8552 2.0000 2.0 18 np_ s4e_ 1.7050 65.8552 2.0000 2.0 18 n=_ s3e_ 1.7050 65.8552 2.0000 2.0 18 n=_ s4e_ 1.7050 65.8552 2.0000 2.0 18 n=_1 s3e_ 1.7050 65.8552 2.0000 2.0 18 n=_1 s4e_ 1.7050 65.8552 2.0000 2.0 18 n=_2 s3e_ 1.7050 65.8552 2.0000 2.0 18 n=_2 s4e_ 1.7050 65.8552 2.0000 2.0 18 n=_3 s3e_ 1.7050 65.8552 2.0000 2.0 18 n=_3 s4e_ 1.7050 65.8552 2.0000 2.0 18 o_ s3e_ 1.6930 72.0212 2.0000 2.0 18 o_ s4e_ 1.6930 72.0212 2.0000 2.0 18 op_ s3e_ 1.6800 66.6937 2.0000 2.0 18 op_ s4e_ 1.6800 66.6937 2.0000 2.0 18 o'_ s3e_ 1.6500 59.8936 2.0000 2.0 18 o'_ s4e_ 1.6500 59.8936 2.0000 2.0 18 s_ s3e_ 2.1000 40.0000 2.0000 2.0 18 s_ s4e_ 2.1000 40.0000 2.0000 2.0 18 sp_ s3e_ 2.0400 43.7815 2.0000 2.0 18 sp_ s4e_ 2.0400 43.7815 2.0000 2.0 18 s'_ s3e_ 2.0400 47.4815 2.0000 2.0 18 s'_ s4e_ 2.0400 47.4815 2.0000 2.0 18 s3e_ s3e_ 2.0000 45.0000 2.0000 2.0 18 s3e_ s4e_ 2.0000 45.0000 2.0000 2.0 18 s3e_ p_ 2.0200 46.7198 2.0000 2.0 18 s3e_ h_ 1.3300 87.5000 1.7700 2.0 18 s3e_ f_ 1.6900 51.2046 2.0000 2.0 18 s3e_ cl_ 2.0270 53.0203 2.0000 2.0 18 s3e_ br_ 2.1750 46.9709 2.0000 2.0 18 s3e_ i_ 2.3610 41.9406 2.0000 2.0 18 s3e_ si_ 2.1300 44.3232 2.0000 2.0 18 s4e_ s4e_ 2.0000 45.0000 2.0000 2.0 18 s4e_ p_ 2.0200 46.7198 2.0000 2.0 18 s4e_ h_ 1.3300 87.5000 1.7700 2.0 18 s4e_ f_ 1.6900 51.2046 2.0000 2.0 18 s4e_ cl_ 2.0270 53.0203 2.0000 2.0 18 s4e_ br_ 2.1750 46.9709 2.0000 2.0 18 s4e_ i_ 2.3610 41.9406 2.0000 2.0 18 s4e_ si_ 2.1300 44.3232 2.0000 2.0 18 c_ c_ 1.5260 88.0000 1.9150 2.0 18 c_ c'_ 1.5200 76.0000 1.9300 2.0 18 c_ cp_ 1.5100 76.0000 1.9300 2.0 18 c_ c=_ 1.5000 80.7000 2.0000 2.0 18 c_ c=_1 1.5000 80.7000 2.0000 2.0 18 c_ c=_2 1.5000 80.7000 2.0000 2.0 18 c_ c=_3 1.5000 80.7000 2.0000 2.0 18 c_ ct_ 1.4000 85.0000 2.0000 2.0 18 c_ na_ 1.4700 68.0000 2.2900 2.0 18 c_ n_ 1.4600 72.0000 2.2900 2.0 18 c_ np_ 1.4750 84.2000 2.0000 2.0 18 c_ n=_ 1.4750 84.2000 2.0000 2.0 18 c_ n=_1 1.4750 84.2000 2.0000 2.0 18 c_ n=_2 1.4750 84.2000 2.0000 2.0 18 c_ n=_3 1.4750 84.2000 2.0000 2.0 18 c_ n+_ 1.4620 67.7209 2.0000 2.0 18 c_ o_ 1.4250 68.3000 2.0000 2.0 18 c_ op_ 1.3800 86.6371 2.0000 2.0 18 c_ o'_ 1.3800 79.7371 2.0000 2.0 18 c_ s_ 1.8000 57.0000 2.0000 2.0 18 c_ sp_ 1.7700 60.6331 2.0000 2.0 18 c_ s'_ 1.7700 64.3331 2.0000 2.0 18 c_ h_ 1.1050 108.6000 1.7710 2.0 18 c_ p_ 1.7500 62.2836 2.0000 2.0 18 c_ f_ 1.3630 124.0000 2.0000 2.0 18 c_ cl_ 1.7610 78.5000 2.0000 2.0 18 c_ br_ 1.9200 55.9000 2.0000 2.0 18 c_ si_ 1.8090 59.5000 2.0000 2.0 18 c_ i_ 2.1200 50.0000 2.0000 2.0 18 c'_ c'_ 1.5000 66.6000 2.0000 2.0 18 c'_ cp_ 1.5000 71.0829 2.0000 2.0 18 c'_ c=_ 1.5000 80.7000 2.0000 2.0 18 c'_ c=_1 1.5000 80.7000 2.0000 2.0 18 c'_ c=_2 1.5000 80.7000 2.0000 2.0 18 c'_ c=_3 1.5000 80.7000 2.0000 2.0 18 c'_ ct_ 1.4200 77.7873 2.0000 2.0 18 c'_ n_ 1.3600 97.0000 2.0000 2.0 18 c'_ n=_ 1.4050 74.0749 2.0000 2.0 18 c'_ n=_1 1.4050 74.0749 2.0000 2.0 18 c'_ n=_2 1.4050 74.0749 2.0000 2.0 18 c'_ n=_3 1.4050 74.0749 2.0000 2.0 18 c'_ np_ 1.4050 74.0749 2.0000 2.0 18 c'_ o_ 1.3400 100.0000 2.0000 2.0 18 c'_ o'_ 1.2200 145.0000 2.0600 2.0 18 c'_ o-_ 1.2500 135.0000 2.0600 2.0 18 c'_ op_ 1.3500 73.5252 2.0000 2.0 18 c'_ s_ 1.7700 58.0627 1.7361 2.0 18 c'_ s'_ 1.6110 169.3000 1.7361 2.0 18 c'_ s-_ 1.6800 93.0000 1.7361 2.0 18 c'_ sp_ 1.7400 53.8383 2.0000 2.0 18 c'_ h_ 1.1050 108.6000 1.7710 2.0 18 c'_ p_ 1.7200 60.3455 2.0000 2.0 18 c'_ f_ 1.3900 54.4273 2.0000 2.0 18 c'_ cl_ 1.7270 62.4647 2.0000 2.0 18 c'_ br_ 1.8750 57.0702 2.0000 2.0 18 c'_ si_ 1.8300 59.8388 2.0000 2.0 18 c'_ i_ 2.0610 52.1506 2.0000 2.0 18 cp_ cp_ 1.3900 120.0000 2.0000 2.0 18 cp_ c=_ 1.5000 80.7000 2.0000 2.0 18 cp_ c=_1 1.5000 80.7000 2.0000 2.0 18 cp_ c=_2 1.5000 80.7000 2.0000 2.0 18 cp_ c=_3 1.5000 80.7000 2.0000 2.0 18 cp_ ct_ 1.4000 80.4179 2.0000 2.0 18 cp_ na_ 1.4120 64.4438 2.0000 2.0 18 cp_ n_ 1.4200 70.0000 2.0000 2.0 18 cp_ n=_ 1.3850 79.0095 2.0000 2.0 18 cp_ n=_1 1.3850 79.0095 2.0000 2.0 18 cp_ n=_2 1.3850 79.0095 2.0000 2.0 18 cp_ n=_3 1.3850 79.0095 2.0000 2.0 18 cp_ np_ 1.3500 110.0000 2.0000 2.0 18 cp_ n+_ 1.4120 62.8336 2.0000 2.0 18 cp_ o_ 1.3700 96.0000 2.0000 2.0 18 cp_ o'_ 1.3300 74.3713 2.0000 2.0 18 cp_ op_ 1.3700 105.0000 2.0000 2.0 18 cp_ s_ 1.7300 57.0000 2.0000 2.0 18 cp_ s'_ 1.7200 59.9506 2.0000 2.0 18 cp_ sp_ 1.7106 80.0000 2.0000 2.0 18 cp_ h_ 1.0800 116.0000 1.7700 2.0 18 cp_ p_ 1.7000 58.7607 2.0000 2.0 18 cp_ f_ 1.3630 124.0000 2.0000 2.0 18 cp_ cl_ 1.7610 78.5000 2.0000 2.0 18 cp_ br_ 1.9200 55.9000 2.0000 2.0 18 cp_ i_ 2.0410 54.3628 2.0000 2.0 18 cp_ si_ 1.8100 56.2919 2.0000 2.0 18 ci_ ci_ 1.3900 70.0000 2.0000 2.0 18 ci_ ni_ 1.3800 80.0000 2.0000 2.0 18 ci_ h_ 1.0800 116.0000 1.7700 2.0 18 c=_ c=_ 1.3300 163.8000 2.0000 2.0 18 c=_3 c=_3 1.3300 163.8000 2.0000 2.0 18 c=_1 c=_3 1.3300 163.8000 2.0000 2.0 18 c=_2 c=_2 1.4100 120.0000 2.0000 2.0 18 c=_1 c=_2 1.4800 80.0000 2.0000 2.0 18 c=_1 c=_1 1.4800 80.0000 2.0000 2.0 18 c=_2 c=_3 1.4800 80.0000 2.0000 2.0 18 c=_ ct_ 1.4250 84.4106 2.0000 2.0 18 c=_ na_ 1.4370 68.4292 2.0000 2.0 18 c=_ n_ 1.4100 69.7685 2.0000 2.0 18 c=_1 ct_ 1.4250 84.4106 2.0000 2.0 18 c=_1 na_ 1.4370 68.4292 2.0000 2.0 18 c=_1 n_ 1.4100 69.7685 2.0000 2.0 18 c=_2 ct_ 1.4250 84.4106 2.0000 2.0 18 c=_2 na_ 1.4370 68.4292 2.0000 2.0 18 c=_2 n_ 1.4100 69.7685 2.0000 2.0 18 c=_3 ct_ 1.4250 84.4106 2.0000 2.0 18 c=_3 na_ 1.4370 68.4292 2.0000 2.0 18 c=_3 n_ 1.4100 69.7685 2.0000 2.0 18 c=_ n=_ 1.2600 140.0000 2.0000 2.0 18 c=_3 n=_3 1.2600 140.0000 2.0000 2.0 18 c=_1 n=_3 1.2600 140.0000 2.0000 2.0 18 c=_3 n=_1 1.2600 140.0000 2.0000 2.0 18 c=_2 n=_2 1.3430 123.3817 2.0000 2.0 18 c=_1 n=_2 1.4100 82.9685 2.0000 2.0 18 c=_2 n=_1 1.4100 82.9685 2.0000 2.0 18 c=_1 n=_1 1.4100 82.9685 2.0000 2.0 18 c=_3 n=_2 1.4100 82.9685 2.0000 2.0 18 c=_2 n=_3 1.4100 82.9685 2.0000 2.0 18 c=_ np_ 1.4100 82.9685 2.0000 2.0 18 c=_ o_ 1.3680 88.7997 2.0000 2.0 18 c=_ op_ 1.3550 85.1279 2.0000 2.0 18 c=_ o'_ 1.3550 78.2279 2.0000 2.0 18 c=_ h_ 1.0900 90.4000 2.0000 2.0 18 c=_ p_ 1.7250 62.7497 2.0000 2.0 18 c=_ s_ 1.7750 63.7360 2.0000 2.0 18 c=_ sp_ 1.7450 60.2470 2.0000 2.0 18 c=_ s'_ 1.7450 63.9470 2.0000 2.0 18 c=_ f_ 1.3950 71.2830 2.0000 2.0 18 c=_ cl_ 1.7320 69.6283 2.0000 2.0 18 c=_ br_ 1.8800 63.4252 2.0000 2.0 18 c=_ i_ 2.0660 58.3608 2.0000 2.0 18 c=_ si_ 1.8350 60.2606 2.0000 2.0 18 c=_1 np_ 1.4100 82.9685 2.0000 2.0 18 c=_1 o_ 1.3680 88.7997 2.0000 2.0 18 c=_1 op_ 1.3550 85.1279 2.0000 2.0 18 c=_1 o'_ 1.3550 78.2279 2.0000 2.0 18 c=_1 h_ 1.0900 90.4000 2.0000 2.0 18 c=_1 p_ 1.7250 62.7497 2.0000 2.0 18 c=_1 s_ 1.7750 63.7360 2.0000 2.0 18 c=_1 sp_ 1.7450 60.2470 2.0000 2.0 18 c=_1 s'_ 1.7450 63.9470 2.0000 2.0 18 c=_1 f_ 1.3950 71.2830 2.0000 2.0 18 c=_1 cl_ 1.7320 69.6283 2.0000 2.0 18 c=_1 br_ 1.8800 63.4252 2.0000 2.0 18 c=_1 i_ 2.0660 58.3608 2.0000 2.0 18 c=_1 si_ 1.8350 60.2606 2.0000 2.0 18 c=_2 np_ 1.4100 82.9685 2.0000 2.0 18 c=_2 o_ 1.3680 88.7997 2.0000 2.0 18 c=_2 op_ 1.3550 85.1279 2.0000 2.0 18 c=_2 o'_ 1.3550 78.2279 2.0000 2.0 18 c=_2 h_ 1.0900 90.4000 2.0000 2.0 18 c=_2 p_ 1.7250 62.7497 2.0000 2.0 18 c=_2 s_ 1.7750 63.7360 2.0000 2.0 18 c=_2 sp_ 1.7450 60.2470 2.0000 2.0 18 c=_2 s'_ 1.7450 63.9470 2.0000 2.0 18 c=_2 f_ 1.3950 71.2830 2.0000 2.0 18 c=_2 cl_ 1.7320 69.6283 2.0000 2.0 18 c=_2 br_ 1.8800 63.4252 2.0000 2.0 18 c=_2 i_ 2.0660 58.3608 2.0000 2.0 18 c=_2 si_ 1.8350 60.2606 2.0000 2.0 18 c=_3 np_ 1.4100 82.9685 2.0000 2.0 18 c=_3 o_ 1.3680 88.7997 2.0000 2.0 18 c=_3 op_ 1.3550 85.1279 2.0000 2.0 18 c=_3 o'_ 1.3550 78.2279 2.0000 2.0 18 c=_3 h_ 1.0900 90.4000 2.0000 2.0 18 c=_3 p_ 1.7250 62.7497 2.0000 2.0 18 c=_3 s_ 1.7750 63.7360 2.0000 2.0 18 c=_3 sp_ 1.7450 60.2470 2.0000 2.0 18 c=_3 s'_ 1.7450 63.9470 2.0000 2.0 18 c=_3 f_ 1.3950 71.2830 2.0000 2.0 18 c=_3 cl_ 1.7320 69.6283 2.0000 2.0 18 c=_3 br_ 1.8800 63.4252 2.0000 2.0 18 c=_3 i_ 2.0660 58.3608 2.0000 2.0 18 c=_3 si_ 1.8350 60.2606 2.0000 2.0 18 cr_ n=_ 1.2600 140.0000 2.0000 2.0 18 cr_ n=_1 1.2600 140.0000 2.0000 2.0 18 cr_ n=_2 1.2600 140.0000 2.0000 2.0 18 cr_ n=_3 1.2600 140.0000 2.0000 2.0 18 cr_ n_ 1.3200 97.0000 2.0000 2.0 18 ct_ ct_ 1.2040 200.0000 2.0000 2.0 18 ct_ nt_ 1.1580 220.0000 2.0000 2.0 18 ct_ na_ 1.3820 71.7024 2.0000 2.0 18 ct_ n_ 1.3550 72.3612 2.0000 2.0 18 ct_ n=_ 1.3550 85.5612 2.0000 2.0 18 ct_ n=_1 1.3550 85.5612 2.0000 2.0 18 ct_ n=_2 1.3550 85.5612 2.0000 2.0 18 ct_ n=_3 1.3550 85.5612 2.0000 2.0 18 ct_ n+_ 1.3820 69.5942 2.0000 2.0 18 ct_ o_ 1.3130 91.9541 2.0000 2.0 18 ct_ s_ 1.7200 67.8582 2.0000 2.0 18 ct_ op_ 1.3000 86.6170 2.0000 2.0 18 ct_ o'_ 1.3000 79.7170 2.0000 2.0 18 ct_ sp_ 1.6900 64.0086 2.0000 2.0 18 ct_ s'_ 1.6900 67.7086 2.0000 2.0 18 ct_ p_ 1.6700 68.3667 2.0000 2.0 18 ct_ h_ 1.0530 101.1528 1.7700 2.0 18 ct_ f_ 1.3400 69.5983 2.0000 2.0 18 ct_ cl_ 1.6770 73.0488 2.0000 2.0 18 ct_ br_ 1.8250 67.2132 2.0000 2.0 18 ct_ i_ 2.0110 62.2317 2.0000 2.0 18 ct_ si_ 1.7800 66.8241 2.0000 2.0 18 na_ na_ 1.3940 55.2000 2.0000 2.0 18 na_ n_ 1.3670 55.4242 2.0000 2.0 18 na_ np_ 1.3670 68.6242 2.0000 2.0 18 na_ n=_ 1.3670 68.6242 2.0000 2.0 18 na_ n=_1 1.3670 68.6242 2.0000 2.0 18 na_ n=_2 1.3670 68.6242 2.0000 2.0 18 na_ n=_3 1.3670 68.6242 2.0000 2.0 18 na_ n+_ 1.3940 52.7898 2.0000 2.0 18 na_ o_ 1.3250 75.3375 2.0000 2.0 18 na_ s_ 1.7320 51.7351 2.0000 2.0 18 na_ op_ 1.3120 68.5440 2.0000 2.0 18 na_ o'_ 1.3120 61.6440 2.0000 2.0 18 na_ sp_ 1.7020 47.7438 2.0000 2.0 18 na_ s'_ 1.7020 51.4438 2.0000 2.0 18 na_ p_ 1.6820 52.6350 2.0000 2.0 18 na_ h_ 1.0260 88.0000 2.2800 2.0 18 na_ f_ 1.3520 50.2463 2.0000 2.0 18 na_ cl_ 1.6890 56.6065 2.0000 2.0 18 na_ br_ 1.8370 50.9585 2.0000 2.0 18 na_ i_ 2.0230 46.0026 2.0000 2.0 18 na_ si_ 1.7920 51.1059 2.0000 2.0 18 n_ n_ 1.3400 55.0000 2.0000 2.0 18 n_ np_ 1.3400 68.2000 2.0000 2.0 18 n_ n=_ 1.3400 68.2000 2.0000 2.0 18 n_ n=_1 1.3400 68.2000 2.0000 2.0 18 n_ n=_2 1.3400 68.2000 2.0000 2.0 18 n_ n=_3 1.3400 68.2000 2.0000 2.0 18 n_ n+_ 1.3670 52.6590 2.0000 2.0 18 n_ o_ 1.2980 75.3158 2.0000 2.0 18 n_ s_ 1.7050 52.6552 2.0000 2.0 18 n_ op_ 1.2850 66.7770 2.0000 2.0 18 n_ o'_ 1.2850 59.8770 2.0000 2.0 18 n_ sp_ 1.6750 48.3711 2.0000 2.0 18 n_ s'_ 1.6750 52.0711 2.0000 2.0 18 n_ p_ 1.6550 54.9881 2.0000 2.0 18 n_ h_ 1.0260 93.0000 2.2800 2.0 18 n_ f_ 1.3250 47.3464 2.0000 2.0 18 n_ cl_ 1.6620 56.8901 2.0000 2.0 18 n_ br_ 1.8100 51.5995 2.0000 2.0 18 n_ i_ 1.9960 46.6743 2.0000 2.0 18 n_ si_ 1.7650 54.2016 2.0000 2.0 18 np_ np_ 1.3400 102.0000 2.0000 2.0 18 np_ n=_ 1.3400 81.4000 2.0000 2.0 18 np_ n=_1 1.3400 81.4000 2.0000 2.0 18 np_ n=_2 1.3400 81.4000 2.0000 2.0 18 np_ n=_3 1.3400 81.4000 2.0000 2.0 18 np_ n+_ 1.3670 65.8590 2.0000 2.0 18 np_ o_ 1.2980 88.5158 2.0000 2.0 18 np_ o'_ 1.2850 73.0770 2.0000 2.0 18 np_ o-_ 1.2850 79.9770 2.0000 2.0 18 np_ op_ 1.2850 79.9770 2.0000 2.0 18 np_ s_ 1.7050 65.8552 2.0000 2.0 18 np_ s'_ 1.6750 65.2711 2.0000 2.0 18 np_ sp_ 1.6750 61.5711 2.0000 2.0 18 np_ p_ 1.6550 68.1881 2.0000 2.0 18 np_ h_ 1.0260 93.0000 2.2800 2.0 18 np_ f_ 1.3250 60.5464 2.0000 2.0 18 np_ cl_ 1.6620 70.0901 2.0000 2.0 18 np_ br_ 1.8100 64.7995 2.0000 2.0 18 np_ i_ 1.9960 59.8743 2.0000 2.0 18 np_ si_ 1.7650 67.4016 2.0000 2.0 18 n=_ n=_ 1.2100 162.8000 2.0000 2.0 18 n=_3 n=_3 1.2100 162.8000 2.0000 2.0 18 n=_1 n=_3 1.2100 162.8000 2.0000 2.0 18 n=_2 n=_2 1.2760 122.0000 2.0000 2.0 18 n=_1 n=_2 1.3400 81.4000 2.0000 2.0 18 n=_1 n=_1 1.3400 81.4000 2.0000 2.0 18 n=_2 n=_3 1.3400 81.4000 2.0000 2.0 18 n=_ n+_ 1.3670 65.8590 2.0000 2.0 18 n=_ o_ 1.2980 88.5158 2.0000 2.0 18 n=_1 n+_ 1.3670 65.8590 2.0000 2.0 18 n=_1 o_ 1.2980 88.5158 2.0000 2.0 18 n=_2 n+_ 1.3670 65.8590 2.0000 2.0 18 n=_2 o_ 1.2980 88.5158 2.0000 2.0 18 n=_3 n+_ 1.3670 65.8590 2.0000 2.0 18 n=_3 o_ 1.2980 88.5158 2.0000 2.0 18 n=_ o'_ 1.1600 143.9680 2.0000 2.0 18 n=_1 o'_ 1.2850 73.0770 2.0000 2.0 18 n=_2 o'_ 1.2225 108.5225 2.0000 2.0 18 n=_3 o'_ 1.1600 143.9680 2.0000 2.0 18 n= o-_ 1.2225 108.5225 2.0000 2.0 18 n=_ o-_ 1.2850 79.9770 2.0000 2.0 18 n=_1 o-_ 1.2850 79.9770 2.0000 2.0 18 n=_2 o-_ 1.2850 79.9770 2.0000 2.0 18 n=_3 o-_ 1.2850 79.9770 2.0000 2.0 18 n=_ op_ 1.2850 79.9770 2.0000 2.0 18 n=_1 op_ 1.2850 79.9770 2.0000 2.0 18 n=_2 op_ 1.2850 79.9770 2.0000 2.0 18 n=_3 op_ 1.2850 79.9770 2.0000 2.0 18 n=_ s_ 1.7050 65.8552 2.0000 2.0 18 n=_1 s_ 1.7050 65.8552 2.0000 2.0 18 n=_2 s_ 1.7