; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-25 [ atomtypes ] ; name at.num mass charge ptype sigma (nm) epsilon (kJ/mol) o 8 15.999405 0.000000 A 2.959922E-01 8.786400E-01 n3 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01 n 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01 no 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01 c3 6 12.010736 0.000000 A 3.399670E-01 4.577296E-01 c 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01 ca 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01 hc 1 1.007941 0.000000 A 2.649533E-01 6.568880E-02 h1 1 1.007941 0.000000 A 2.471353E-01 6.568880E-02 hn 1 1.007941 0.000000 A 1.069078E-01 6.568880E-02 ha 1 1.007941 0.000000 A 2.599642E-01 6.276000E-02 [ moleculetype ] ; name nrexcl unk 3 ; Atomic charges are those loaded from .mol2 file [ atoms ] ; Index type residue resname atom cgnr charge mass 1 o 1 MOL O 1 0.00000000 15.999405 2 o 1 MOL O 2 0.00000000 15.999405 3 o 1 MOL O 3 0.00000000 15.999405 4 n3 1 MOL N 4 0.00000000 14.006703 5 n 1 MOL N 5 0.00000000 14.006703 6 no 1 MOL N 6 0.00000000 14.006703 7 c3 1 MOL C 7 0.00000000 12.010736 8 c3 1 MOL C 8 0.00000000 12.010736 9 c3 1 MOL C 9 0.00000000 12.010736 10 c3 1 MOL C 10 0.00000000 12.010736 11 c3 1 MOL C 11 0.00000000 12.010736 12 c 1 MOL C 12 0.00000000 12.010736 13 ca 1 MOL C 13 0.00000000 12.010736 14 ca 1 MOL C 14 0.00000000 12.010736 15 ca 1 MOL C 15 0.00000000 12.010736 16 ca 1 MOL C 16 0.00000000 12.010736 17 ca 1 MOL C 17 0.00000000 12.010736 18 ca 1 MOL C 18 0.00000000 12.010736 19 hc 1 MOL H 19 0.00000000 1.007941 20 hc 1 MOL H 20 0.00000000 1.007941 21 hc 1 MOL H 21 0.00000000 1.007941 22 h1 1 MOL H 22 0.00000000 1.007941 23 hc 1 MOL H 23 0.00000000 1.007941 24 hc 1 MOL H 24 0.00000000 1.007941 25 hc 1 MOL H 25 0.00000000 1.007941 26 hc 1 MOL H 26 0.00000000 1.007941 27 hc 1 MOL H 27 0.00000000 1.007941 28 hc 1 MOL H 28 0.00000000 1.007941 29 hn 1 MOL H 29 0.00000000 1.007941 30 hn 1 MOL H 30 0.00000000 1.007941 31 hn 1 MOL H 31 0.00000000 1.007941 32 ha 1 MOL H 32 0.00000000 1.007941 33 ha 1 MOL H 33 0.00000000 1.007941 34 ha 1 MOL H 34 0.00000000 1.007941 35 ha 1 MOL H 35 0.00000000 1.007941 [ bonds ] ; atom_i atom_j functype r0 (nm) k (kJ/mol/nm^2) 1 12 1 0.121830 5.336274E+05 ; O-C, prebuilt c-o 2 6 1 0.122600 6.207382E+05 ; O-N, prebuilt no-o 3 6 1 0.122600 6.207382E+05 ; O-N, prebuilt no-o 4 9 1 0.146470 2.727131E+05 ; N-C, prebuilt c3-n3 4 29 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3 4 30 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3 5 12 1 0.137890 3.578157E+05 ; N-C, prebuilt c-n 5 13 1 0.141210 3.214986E+05 ; N-C, prebuilt ca-n 5 31 1 0.101290 3.373978E+05 ; N-H, prebuilt hn-n 6 18 1 0.146890 2.691986E+05 ; N-C, prebuilt ca-no 7 8 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3 7 10 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3 7 11 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3 7 19 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 8 9 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3 8 20 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 8 21 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 9 12 1 0.152410 2.619184E+05 ; C-C, prebuilt c-c3 9 22 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-h1 10 23 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 10 24 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 10 25 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 11 26 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 11 27 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 11 28 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc 13 14 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 13 15 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 14 16 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 14 32 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha 15 17 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 15 33 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha 16 18 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 16 34 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha 17 18 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 17 35 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha [ angles ] ; atom_i atom_j atom_k functype a0 (Deg.) k (kJ/mol/rad^2) 9 4 29 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn 9 4 30 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn 29 4 30 1 106.400 3.464352E+02 ; H-N-H, prebuilt hn-n3-hn 12 5 13 1 123.710 5.338784E+02 ; C-N-C, prebuilt c-n-ca 12 5 31 1 117.550 4.041744E+02 ; C-N-H, prebuilt c-n-hn 13 5 31 1 116.000 3.983168E+02 ; C-N-H, prebuilt ca-n-hn 2 6 3 1 125.080 6.418256E+02 ; O-N-O, prebuilt o-no-o 2 6 18 1 117.760 5.748816E+02 ; O-N-C, prebuilt ca-no-o 3 6 18 1 117.760 5.748816E+02 ; O-N-C, prebuilt ca-no-o 8 7 10 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3 8 7 11 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3 8 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 10 7 11 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3 10 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 11 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 7 8 9 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3 7 8 20 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 7 8 21 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 9 8 20 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 9 8 21 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 20 8 21 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc 4 9 8 1 111.040 5.522880E+02 ; N-C-C, prebuilt c3-c3-n3 4 9 12 1 111.140 5.547984E+02 ; N-C-C, prebuilt c-c3-n3 4 9 22 1 109.880 4.142160E+02 ; N-C-H, prebuilt h1-c3-n3 8 9 12 1 111.040 5.296944E+02 ; C-C-C, prebuilt c-c3-c3 8 9 22 1 109.560 3.882752E+02 ; C-C-H, prebuilt c3-c3-h1 12 9 22 1 108.220 3.932960E+02 ; C-C-H, prebuilt c-c3-h1 7 10 23 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 7 10 24 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 7 10 25 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 23 10 24 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc 23 10 25 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc 24 10 25 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc 7 11 26 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 7 11 27 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 7 11 28 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc 26 11 27 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc 26 11 28 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc 27 11 28 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc 1 12 5 1 123.050 6.209056E+02 ; O-C-N, prebuilt n-c-o 1 12 9 1 123.200 5.640032E+02 ; O-C-C, prebuilt c3-c-o 5 12 9 1 115.180 5.589824E+02 ; N-C-C, prebuilt c3-c-n 5 13 14 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n 5 13 15 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n 14 13 15 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 13 14 16 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 13 14 32 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha 16 14 32 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha 13 15 17 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 13 15 33 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha 17 15 33 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha 14 16 18 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 14 16 34 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha 18 16 34 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha 15 17 18 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 15 17 35 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha 18 17 35 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha 6 18 16 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no 6 18 17 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no 16 18 17 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca [ dihedrals ] ; propers ; atom_i atom_j atom_k atom_l functype d0 (Deg.) k (kJ/mol/rad^2) ; Case of functype=2 ; atom_i atom_j atom_k atom_l functype phase (Deg.) kd (kJ/mol) pn ; Case of functype=9 1 12 5 13 9 180.000 10.46000 2 ; O-C-N-C, prebuilt X-c-n-X 1 12 5 31 9 180.000 10.46000 2 ; O-C-N-H, prebuilt hn-n-c-o 1 12 5 31 9 0.000 8.36800 1 ; O-C-N-H, prebuilt hn-n-c-o 1 12 9 4 9 180.000 0.00000 2 ; O-C-C-N, prebuilt X-c-c3-X 1 12 9 8 9 180.000 0.00000 2 ; O-C-C-C, prebuilt X-c-c3-X 1 12 9 22 9 0.000 3.34720 1 ; O-C-C-H, prebuilt h1-c3-c-o 1 12 9 22 9 0.000 0.00000 2 ; O-C-C-H, prebuilt h1-c3-c-o 1 12 9 22 9 180.000 0.33472 3 ; O-C-C-H, prebuilt h1-c3-c-o 2 6 18 16 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X 2 6 18 17 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X 3 6 18 16 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X 3 6 18 17 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X 4 9 8 7 9 0.000 0.65084 3 ; N-C-C-C, prebuilt X-c3-c3-X 4 9 8 20 9 0.000 0.65084 3 ; N-C-C-H, prebuilt X-c3-c3-X 4 9 8 21 9 0.000 0.65084 3 ; N-C-C-H, prebuilt X-c3-c3-X 4 9 12 5 9 180.000 0.00000 2 ; N-C-C-N, prebuilt X-c-c3-X 5 12 9 8 9 0.000 0.41840 4 ; N-C-C-C, prebuilt c3-c3-c-n 5 12 9 8 9 0.000 0.29288 2 ; N-C-C-C, prebuilt c3-c3-c-n 5 12 9 22 9 180.000 0.00000 2 ; N-C-C-H, prebuilt X-c-c3-X 5 13 14 16 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X 5 13 14 32 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X 5 13 15 17 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X 5 13 15 33 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X 6 18 16 14 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X 6 18 16 34 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X 6 18 17 15 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X 6 18 17 35 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X 7 8 9 12 9 0.000 0.65084 3 ; C-C-C-C, prebuilt X-c3-c3-X 7 8 9 22 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X 8 7 10 23 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 8 7 10 24 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 8 7 10 25 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 8 7 11 26 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 8 7 11 27 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 8 7 11 28 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 8 9 4 29 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X 8 9 4 30 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X 9 8 7 10 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3 9 8 7 10 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3 9 8 7 10 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3 9 8 7 11 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3 9 8 7 11 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3 9 8 7 11 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3 9 8 7 19 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 9 12 5 13 9 180.000 10.46000 2 ; C-C-N-C, prebuilt X-c-n-X 9 12 5 31 9 180.000 10.46000 2 ; C-C-N-H, prebuilt X-c-n-X 10 7 8 20 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 10 7 8 21 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 10 7 11 26 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 10 7 11 27 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 10 7 11 28 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 11 7 8 20 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 11 7 8 21 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 11 7 10 23 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 11 7 10 24 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 11 7 10 25 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3 12 5 13 14 9 180.000 1.88280 2 ; C-N-C-C, prebuilt X-ca-n-X 12 5 13 15 9 180.000 1.88280 2 ; C-N-C-C, prebuilt X-ca-n-X 12 9 4 29 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X 12 9 4 30 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X 12 9 8 20 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X 12 9 8 21 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X 13 14 16 18 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 13 14 16 34 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X 13 15 17 18 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 13 15 17 35 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X 14 13 5 31 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X 14 13 15 17 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 14 13 15 33 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X 14 16 18 17 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 15 13 5 31 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X 15 13 14 16 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 15 13 14 32 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X 15 17 18 16 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 16 18 17 35 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X 17 18 16 34 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X 18 16 14 32 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X 18 17 15 33 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X 19 7 8 20 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc 19 7 8 21 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc 19 7 10 23 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc 19 7 10 24 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc 19 7 10 25 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc 19 7 11 26 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc 19 7 11 27 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc 19 7 11 28 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc 20 8 9 22 9 0.000 0.65084 3 ; H-C-C-H, prebuilt X-c3-c3-X 21 8 9 22 9 0.000 0.65084 3 ; H-C-C-H, prebuilt X-c3-c3-X 22 9 4 29 9 0.000 1.25520 3 ; H-C-N-H, prebuilt X-c3-n3-X 22 9 4 30 9 0.000 1.25520 3 ; H-C-N-H, prebuilt X-c3-n3-X 32 14 16 34 9 180.000 15.16700 2 ; H-C-C-H, prebuilt X-ca-ca-X 33 15 17 35 9 180.000 15.16700 2 ; H-C-C-H, prebuilt X-ca-ca-X [ pairs ] ; Yielded based on rotatable dihedrals ; atom_i atom_j functype 1 13 1 ; O-C-N-C 1 31 1 ; O-C-N-H 1 4 1 ; O-C-C-N 1 8 1 ; O-C-C-C 1 22 1 ; O-C-C-H 2 16 1 ; O-N-C-C 2 17 1 ; O-N-C-C 3 16 1 ; O-N-C-C 3 17 1 ; O-N-C-C 4 7 1 ; N-C-C-C 4 20 1 ; N-C-C-H 4 21 1 ; N-C-C-H 4 5 1 ; N-C-C-N 5 8 1 ; N-C-C-C 5 22 1 ; N-C-C-H 5 16 1 ; N-C-C-C 5 32 1 ; N-C-C-H 5 17 1 ; N-C-C-C 5 33 1 ; N-C-C-H 6 14 1 ; N-C-C-C 6 34 1 ; N-C-C-H 6 15 1 ; N-C-C-C 6 35 1 ; N-C-C-H 7 12 1 ; C-C-C-C 7 22 1 ; C-C-C-H 8 23 1 ; C-C-C-H 8 24 1 ; C-C-C-H 8 25 1 ; C-C-C-H 8 26 1 ; C-C-C-H 8 27 1 ; C-C-C-H 8 28 1 ; C-C-C-H 8 29 1 ; C-C-N-H 8 30 1 ; C-C-N-H 9 10 1 ; C-C-C-C 9 11 1 ; C-C-C-C 9 19 1 ; C-C-C-H 9 13 1 ; C-C-N-C 9 31 1 ; C-C-N-H 10 20 1 ; C-C-C-H 10 21 1 ; C-C-C-H 10 26 1 ; C-C-C-H 10 27 1 ; C-C-C-H 10 28 1 ; C-C-C-H 11 20 1 ; C-C-C-H 11 21 1 ; C-C-C-H 11 23 1 ; C-C-C-H 11 24 1 ; C-C-C-H 11 25 1 ; C-C-C-H 12 14 1 ; C-N-C-C 12 15 1 ; C-N-C-C 12 29 1 ; C-C-N-H 12 30 1 ; C-C-N-H 12 20 1 ; C-C-C-H 12 21 1 ; C-C-C-H 13 18 1 ; C-C-C-C 13 34 1 ; C-C-C-H 13 35 1 ; C-C-C-H 14 31 1 ; C-C-N-H 14 17 1 ; C-C-C-C 14 33 1 ; C-C-C-H 15 31 1 ; C-C-N-H 15 16 1 ; C-C-C-C 15 32 1 ; C-C-C-H 16 35 1 ; C-C-C-H 17 34 1 ; C-C-C-H 18 32 1 ; C-C-C-H 18 33 1 ; C-C-C-H 19 20 1 ; H-C-C-H 19 21 1 ; H-C-C-H 19 23 1 ; H-C-C-H 19 24 1 ; H-C-C-H 19 25 1 ; H-C-C-H 19 26 1 ; H-C-C-H 19 27 1 ; H-C-C-H 19 28 1 ; H-C-C-H 20 22 1 ; H-C-C-H 21 22 1 ; H-C-C-H 22 29 1 ; H-C-N-H 22 30 1 ; H-C-N-H 32 34 1 ; H-C-C-H 33 35 1 ; H-C-C-H [ dihedrals ] ; impropers ; atom_i atom_j atom_k atom_l functype phase (Deg.) kd (kJ/mol) pn 12 13 5 31 4 180.000 4.60240 2 ; C-C-N-H, prebuilt X-X-n-hn 1 5 12 9 4 180.000 43.93200 2 ; O-N-C-C, prebuilt X-X-c-o 5 14 13 15 4 180.000 4.60240 2 ; N-C-C-C, guess (same as GAFF X -X -ca-ha) 13 16 14 32 4 180.000 4.60240 2 ; C-C-C-H, prebuilt X-X-ca-ha 13 17 15 33 4 180.000 4.60240 2 ; C-C-C-H, prebuilt X-X-ca-ha 14 18 16 34 4 180.000 4.60240 2 ; C-C-C-H, prebuilt X-X-ca-ha 15 18 17 35 4 180.000 4.60240 2 ; C-C-C-H, prebuilt X-X-ca-ha 6 16 18 17 4 180.000 4.60240 2 ; N-C-C-C, guess (same as GAFF X -X -ca-ha)