; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-19 [ atomtypes ] ; name at.num mass charge ptype sigma (nm) epsilon (kJ/mol) no 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 n3 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01 ca 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01 c 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01 c3 6 12.010736 0.000000 A 3.399670E-01 4.577296E-01 o 8 15.999405 0.000000 A 2.959922E-01 8.786400E-01 ha 1 1.007941 0.000000 A 2.599642E-01 6.276000E-02 h1 1 1.007941 0.000000 A 2.471353E-01 6.568880E-02 hc 1 1.007941 0.000000 A 2.649533E-01 6.568880E-02 hn 1 1.007941 0.000000 A 1.069078E-01 6.568880E-02 [ moleculetype ] ; name nrexcl Conformer3D_COMPOUND_CID_2733285 3 ; Atomic charges are those loaded from .mol2 file [ atoms ] ; Index type residue resname atom cgnr charge mass 1 no 1 MOL N 1 0.00000000 14.006703 2 n 1 MOL N 2 0.00000000 14.006703 3 n3 1 MOL N 3 0.00000000 14.006703 4 ca 1 MOL C 4 0.00000000 12.010736 5 ca 1 MOL C 5 0.00000000 12.010736 6 ca 1 MOL C 6 0.00000000 12.010736 7 ca 1 MOL C 7 0.00000000 12.010736 8 ca 1 MOL C 8 0.00000000 12.010736 9 ca 1 MOL C 9 0.00000000 12.010736 10 c 1 MOL C 10 0.00000000 12.010736 11 c3 1 MOL C 11 0.00000000 12.010736 12 c3 1 MOL C 12 0.00000000 12.010736 13 c3 1 MOL C 13 0.00000000 12.010736 14 c3 1 MOL C 14 0.00000000 12.010736 15 c3 1 MOL C 15 0.00000000 12.010736 16 o 1 MOL O 16 0.00000000 15.999405 17 o 1 MOL O 17 0.00000000 15.999405 18 o 1 MOL O 18 0.00000000 15.999405 19 ha 1 MOL H01 19 0.00000000 1.007941 20 ha 1 MOL H02 20 0.00000000 1.007941 21 ha 1 MOL H03 21 0.00000000 1.007941 22 ha 1 MOL H04 22 0.00000000 1.007941 23 h1 1 MOL H05 23 0.00000000 1.007941 24 hc 1 MOL H06 24 0.00000000 1.007941 25 hc 1 MOL H07 25 0.00000000 1.007941 26 hc 1 MOL H08 26 0.00000000 1.007941 27 hc 1 MOL H09 27 0.00000000 1.007941 28 hc 1 MOL H10 28 0.00000000 1.007941 29 hc 1 MOL H11 29 0.00000000 1.007941 30 hc 1 MOL H12 30 0.00000000 1.007941 31 hc 1 MOL H13 31 0.00000000 1.007941 32 hc 1 MOL H14 32 0.00000000 1.007941 33 hn 1 MOL H 33 0.00000000 1.007941 34 hn 1 MOL H 34 0.00000000 1.007941 35 hn 1 MOL H 35 0.00000000 1.007941 [ bonds ] ; atom_i atom_j functype r0 (nm) k (kJ/mol/nm^2) 1 5 1 0.146890 2.691986E+05 ; N-C, prebuilt ca-no 1 16 1 0.122600 6.207382E+05 ; N-O, prebuilt no-o 1 17 1 0.122600 6.207382E+05 ; N-O, prebuilt no-o 2 8 1 0.141210 3.214986E+05 ; N-C, prebuilt ca-n 2 10 1 0.137890 3.578157E+05 ; N-C, prebuilt c-n 2 33 1 0.101290 3.373978E+05 ; N-H, prebuilt hn-n 3 11 1 0.146470 2.727131E+05 ; N-C, prebuilt c3-n3 3 34 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3 3 35 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3 4 5 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 4 9 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 4 19 1 0.108600 2.893654E+05 ; C-H01, prebuilt ca-ha 5 6 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 6 7 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 6 20 1 0.108600 2.893654E+05 ; C-H02, prebuilt ca-ha 7 8 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 7 21 1 0.108600 2.893654E+05 ; C-H03, prebuilt ca-ha 8 9 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca 9 22 1 0.108600 2.893654E+05 ; C-H04, prebuilt ca-ha 10 11 1 0.152410 2.619184E+05 ; C-C, prebuilt c-c3 10 18 1 0.121830 5.336274E+05 ; C-O, prebuilt c-o 11 12 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3 11 23 1 0.109690 2.766461E+05 ; C-H05, prebuilt c3-h1 12 13 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3 12 24 1 0.109690 2.766461E+05 ; C-H06, prebuilt c3-hc 12 25 1 0.109690 2.766461E+05 ; C-H07, prebuilt c3-hc 13 14 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3 13 15 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3 13 26 1 0.109690 2.766461E+05 ; C-H08, prebuilt c3-hc 14 27 1 0.109690 2.766461E+05 ; C-H09, prebuilt c3-hc 14 28 1 0.109690 2.766461E+05 ; C-H10, prebuilt c3-hc 14 29 1 0.109690 2.766461E+05 ; C-H11, prebuilt c3-hc 15 30 1 0.109690 2.766461E+05 ; C-H12, prebuilt c3-hc 15 31 1 0.109690 2.766461E+05 ; C-H13, prebuilt c3-hc 15 32 1 0.109690 2.766461E+05 ; C-H14, prebuilt c3-hc [ angles ] ; atom_i atom_j atom_k functype a0 (Deg.) k (kJ/mol/rad^2) 5 1 16 1 117.760 5.748816E+02 ; C-N-O, prebuilt ca-no-o 5 1 17 1 117.760 5.748816E+02 ; C-N-O, prebuilt ca-no-o 16 1 17 1 125.080 6.418256E+02 ; O-N-O, prebuilt o-no-o 8 2 10 1 123.710 5.338784E+02 ; C-N-C, prebuilt c-n-ca 8 2 33 1 116.000 3.983168E+02 ; C-N-H, prebuilt ca-n-hn 10 2 33 1 117.550 4.041744E+02 ; C-N-H, prebuilt c-n-hn 11 3 34 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn 11 3 35 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn 34 3 35 1 106.400 3.464352E+02 ; H-N-H, prebuilt hn-n3-hn 5 4 9 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 5 4 19 1 119.880 4.033376E+02 ; C-C-H01, prebuilt ca-ca-ha 9 4 19 1 119.880 4.033376E+02 ; C-C-H01, prebuilt ca-ca-ha 1 5 4 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no 1 5 6 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no 4 5 6 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 5 6 7 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 5 6 20 1 119.880 4.033376E+02 ; C-C-H02, prebuilt ca-ca-ha 7 6 20 1 119.880 4.033376E+02 ; C-C-H02, prebuilt ca-ca-ha 6 7 8 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 6 7 21 1 119.880 4.033376E+02 ; C-C-H03, prebuilt ca-ca-ha 8 7 21 1 119.880 4.033376E+02 ; C-C-H03, prebuilt ca-ca-ha 2 8 7 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n 2 8 9 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n 7 8 9 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 4 9 8 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca 4 9 22 1 119.880 4.033376E+02 ; C-C-H04, prebuilt ca-ca-ha 8 9 22 1 119.880 4.033376E+02 ; C-C-H04, prebuilt ca-ca-ha 2 10 11 1 115.180 5.589824E+02 ; N-C-C, prebuilt c3-c-n 2 10 18 1 123.050 6.209056E+02 ; N-C-O, prebuilt n-c-o 11 10 18 1 123.200 5.640032E+02 ; C-C-O, prebuilt c3-c-o 3 11 10 1 111.140 5.547984E+02 ; N-C-C, prebuilt c-c3-n3 3 11 12 1 111.040 5.522880E+02 ; N-C-C, prebuilt c3-c3-n3 3 11 23 1 109.880 4.142160E+02 ; N-C-H05, prebuilt h1-c3-n3 10 11 12 1 111.040 5.296944E+02 ; C-C-C, prebuilt c-c3-c3 10 11 23 1 108.220 3.932960E+02 ; C-C-H05, prebuilt c-c3-h1 12 11 23 1 109.560 3.882752E+02 ; C-C-H05, prebuilt c3-c3-h1 11 12 13 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3 11 12 24 1 109.800 3.874384E+02 ; C-C-H06, prebuilt c3-c3-hc 11 12 25 1 109.800 3.874384E+02 ; C-C-H07, prebuilt c3-c3-hc 13 12 24 1 109.800 3.874384E+02 ; C-C-H06, prebuilt c3-c3-hc 13 12 25 1 109.800 3.874384E+02 ; C-C-H07, prebuilt c3-c3-hc 24 12 25 1 107.580 3.296992E+02 ; H06-C-H07, prebuilt hc-c3-hc 12 13 14 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3 12 13 15 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3 12 13 26 1 109.800 3.874384E+02 ; C-C-H08, prebuilt c3-c3-hc 14 13 15 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3 14 13 26 1 109.800 3.874384E+02 ; C-C-H08, prebuilt c3-c3-hc 15 13 26 1 109.800 3.874384E+02 ; C-C-H08, prebuilt c3-c3-hc 13 14 27 1 109.800 3.874384E+02 ; C-C-H09, prebuilt c3-c3-hc 13 14 28 1 109.800 3.874384E+02 ; C-C-H10, prebuilt c3-c3-hc 13 14 29 1 109.800 3.874384E+02 ; C-C-H11, prebuilt c3-c3-hc 27 14 28 1 107.580 3.296992E+02 ; H09-C-H10, prebuilt hc-c3-hc 27 14 29 1 107.580 3.296992E+02 ; H09-C-H11, prebuilt hc-c3-hc 28 14 29 1 107.580 3.296992E+02 ; H10-C-H11, prebuilt hc-c3-hc 13 15 30 1 109.800 3.874384E+02 ; C-C-H12, prebuilt c3-c3-hc 13 15 31 1 109.800 3.874384E+02 ; C-C-H13, prebuilt c3-c3-hc 13 15 32 1 109.800 3.874384E+02 ; C-C-H14, prebuilt c3-c3-hc 30 15 31 1 107.580 3.296992E+02 ; H12-C-H13, prebuilt hc-c3-hc 30 15 32 1 107.580 3.296992E+02 ; H12-C-H14, prebuilt hc-c3-hc 31 15 32 1 107.580 3.296992E+02 ; H13-C-H14, prebuilt hc-c3-hc [ 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 5 4 9 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X 1 5 4 19 9 180.000 15.16700 2 ; N-C-C-H01, prebuilt X-ca-ca-X 1 5 6 7 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X 1 5 6 20 9 180.000 15.16700 2 ; N-C-C-H02, prebuilt X-ca-ca-X 2 8 7 6 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X 2 8 7 21 9 180.000 15.16700 2 ; N-C-C-H03, prebuilt X-ca-ca-X 2 8 9 4 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X 2 8 9 22 9 180.000 15.16700 2 ; N-C-C-H04, prebuilt X-ca-ca-X 2 10 11 3 9 180.000 0.00000 2 ; N-C-C-N, prebuilt X-c-c3-X 2 10 11 12 9 0.000 0.41840 4 ; N-C-C-C, prebuilt c3-c3-c-n 2 10 11 12 9 0.000 0.29288 2 ; N-C-C-C, prebuilt c3-c3-c-n 2 10 11 23 9 180.000 0.00000 2 ; N-C-C-H05, prebuilt X-c-c3-X 3 11 10 18 9 180.000 0.00000 2 ; N-C-C-O, prebuilt X-c-c3-X 3 11 12 13 9 0.000 0.65084 3 ; N-C-C-C, prebuilt X-c3-c3-X 3 11 12 24 9 0.000 0.65084 3 ; N-C-C-H06, prebuilt X-c3-c3-X 3 11 12 25 9 0.000 0.65084 3 ; N-C-C-H07, prebuilt X-c3-c3-X 4 5 1 16 9 180.000 2.51040 2 ; C-C-N-O, prebuilt X-ca-no-X 4 5 1 17 9 180.000 2.51040 2 ; C-C-N-O, prebuilt X-ca-no-X 4 5 6 7 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 4 5 6 20 9 180.000 15.16700 2 ; C-C-C-H02, prebuilt X-ca-ca-X 4 9 8 7 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 5 4 9 8 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 5 4 9 22 9 180.000 15.16700 2 ; C-C-C-H04, prebuilt X-ca-ca-X 5 6 7 8 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 5 6 7 21 9 180.000 15.16700 2 ; C-C-C-H03, prebuilt X-ca-ca-X 6 5 1 16 9 180.000 2.51040 2 ; C-C-N-O, prebuilt X-ca-no-X 6 5 1 17 9 180.000 2.51040 2 ; C-C-N-O, prebuilt X-ca-no-X 6 5 4 9 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 6 5 4 19 9 180.000 15.16700 2 ; C-C-C-H01, prebuilt X-ca-ca-X 6 7 8 9 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X 7 8 2 10 9 180.000 1.88280 2 ; C-C-N-C, prebuilt X-ca-n-X 7 8 2 33 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X 7 8 9 22 9 180.000 15.16700 2 ; C-C-C-H04, prebuilt X-ca-ca-X 8 2 10 11 9 180.000 10.46000 2 ; C-N-C-C, prebuilt X-c-n-X 8 2 10 18 9 180.000 10.46000 2 ; C-N-C-O, prebuilt X-c-n-X 8 7 6 20 9 180.000 15.16700 2 ; C-C-C-H02, prebuilt X-ca-ca-X 8 9 4 19 9 180.000 15.16700 2 ; C-C-C-H01, prebuilt X-ca-ca-X 9 8 2 10 9 180.000 1.88280 2 ; C-C-N-C, prebuilt X-ca-n-X 9 8 2 33 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X 9 8 7 21 9 180.000 15.16700 2 ; C-C-C-H03, prebuilt X-ca-ca-X 10 11 3 34 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X 10 11 3 35 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X 10 11 12 13 9 0.000 0.65084 3 ; C-C-C-C, prebuilt X-c3-c3-X 10 11 12 24 9 0.000 0.65084 3 ; C-C-C-H06, prebuilt X-c3-c3-X 10 11 12 25 9 0.000 0.65084 3 ; C-C-C-H07, prebuilt X-c3-c3-X 11 10 2 33 9 180.000 10.46000 2 ; C-C-N-H, prebuilt X-c-n-X 11 12 13 14 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3 11 12 13 14 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3 11 12 13 14 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3 11 12 13 15 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3 11 12 13 15 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3 11 12 13 15 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3 11 12 13 26 9 0.000 0.66944 3 ; C-C-C-H08, prebuilt hc-c3-c3-c3 12 11 3 34 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X 12 11 3 35 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X 12 11 10 18 9 180.000 0.00000 2 ; C-C-C-O, prebuilt X-c-c3-X 12 13 14 27 9 0.000 0.66944 3 ; C-C-C-H09, prebuilt hc-c3-c3-c3 12 13 14 28 9 0.000 0.66944 3 ; C-C-C-H10, prebuilt hc-c3-c3-c3 12 13 14 29 9 0.000 0.66944 3 ; C-C-C-H11, prebuilt hc-c3-c3-c3 12 13 15 30 9 0.000 0.66944 3 ; C-C-C-H12, prebuilt hc-c3-c3-c3 12 13 15 31 9 0.000 0.66944 3 ; C-C-C-H13, prebuilt hc-c3-c3-c3 12 13 15 32 9 0.000 0.66944 3 ; C-C-C-H14, prebuilt hc-c3-c3-c3 13 12 11 23 9 0.000 0.65084 3 ; C-C-C-H05, prebuilt X-c3-c3-X 14 13 12 24 9 0.000 0.66944 3 ; C-C-C-H06, prebuilt hc-c3-c3-c3 14 13 12 25 9 0.000 0.66944 3 ; C-C-C-H07, prebuilt hc-c3-c3-c3 14 13 15 30 9 0.000 0.66944 3 ; C-C-C-H12, prebuilt hc-c3-c3-c3 14 13 15 31 9 0.000 0.66944 3 ; C-C-C-H13, prebuilt hc-c3-c3-c3 14 13 15 32 9 0.000 0.66944 3 ; C-C-C-H14, prebuilt hc-c3-c3-c3 15 13 12 24 9 0.000 0.66944 3 ; C-C-C-H06, prebuilt hc-c3-c3-c3 15 13 12 25 9 0.000 0.66944 3 ; C-C-C-H07, prebuilt hc-c3-c3-c3 15 13 14 27 9 0.000 0.66944 3 ; C-C-C-H09, prebuilt hc-c3-c3-c3 15 13 14 28 9 0.000 0.66944 3 ; C-C-C-H10, prebuilt hc-c3-c3-c3 15 13 14 29 9 0.000 0.66944 3 ; C-C-C-H11, prebuilt hc-c3-c3-c3 18 10 2 33 9 180.000 10.46000 2 ; O-C-N-H, prebuilt hn-n-c-o 18 10 2 33 9 0.000 8.36800 1 ; O-C-N-H, prebuilt hn-n-c-o 18 10 11 23 9 0.000 3.34720 1 ; O-C-C-H05, prebuilt h1-c3-c-o 18 10 11 23 9 0.000 0.00000 2 ; O-C-C-H05, prebuilt h1-c3-c-o 18 10 11 23 9 180.000 0.33472 3 ; O-C-C-H05, prebuilt h1-c3-c-o 19 4 9 22 9 180.000 15.16700 2 ; H01-C-C-H04, prebuilt X-ca-ca-X 20 6 7 21 9 180.000 15.16700 2 ; H02-C-C-H03, prebuilt X-ca-ca-X 23 11 3 34 9 0.000 1.25520 3 ; H05-C-N-H, prebuilt X-c3-n3-X 23 11 3 35 9 0.000 1.25520 3 ; H05-C-N-H, prebuilt X-c3-n3-X 23 11 12 24 9 0.000 0.65084 3 ; H05-C-C-H06, prebuilt X-c3-c3-X 23 11 12 25 9 0.000 0.65084 3 ; H05-C-C-H07, prebuilt X-c3-c3-X 24 12 13 26 9 0.000 0.62760 3 ; H06-C-C-H08, prebuilt hc-c3-c3-hc 25 12 13 26 9 0.000 0.62760 3 ; H07-C-C-H08, prebuilt hc-c3-c3-hc 26 13 14 27 9 0.000 0.62760 3 ; H08-C-C-H09, prebuilt hc-c3-c3-hc 26 13 14 28 9 0.000 0.62760 3 ; H08-C-C-H10, prebuilt hc-c3-c3-hc 26 13 14 29 9 0.000 0.62760 3 ; H08-C-C-H11, prebuilt hc-c3-c3-hc 26 13 15 30 9 0.000 0.62760 3 ; H08-C-C-H12, prebuilt hc-c3-c3-hc 26 13 15 31 9 0.000 0.62760 3 ; H08-C-C-H13, prebuilt hc-c3-c3-hc 26 13 15 32 9 0.000 0.62760 3 ; H08-C-C-H14, prebuilt hc-c3-c3-hc [ pairs ] ; Yielded based on rotatable dihedrals ; atom_i atom_j functype 1 9 1 ; N-C-C-C 1 19 1 ; N-C-C-H01 1 7 1 ; N-C-C-C 1 20 1 ; N-C-C-H02 2 6 1 ; N-C-C-C 2 21 1 ; N-C-C-H03 2 4 1 ; N-C-C-C 2 22 1 ; N-C-C-H04 2 3 1 ; N-C-C-N 2 12 1 ; N-C-C-C 2 23 1 ; N-C-C-H05 3 18 1 ; N-C-C-O 3 13 1 ; N-C-C-C 3 24 1 ; N-C-C-H06 3 25 1 ; N-C-C-H07 4 16 1 ; C-C-N-O 4 17 1 ; C-C-N-O 4 7 1 ; C-C-C-C 4 20 1 ; C-C-C-H02 5 8 1 ; C-C-C-C 5 22 1 ; C-C-C-H04 5 21 1 ; C-C-C-H03 6 16 1 ; C-C-N-O 6 17 1 ; C-C-N-O 6 9 1 ; C-C-C-C 6 19 1 ; C-C-C-H01 7 10 1 ; C-C-N-C 7 33 1 ; C-C-N-H 7 22 1 ; C-C-C-H04 8 11 1 ; C-N-C-C 8 18 1 ; C-N-C-O 8 20 1 ; C-C-C-H02 8 19 1 ; C-C-C-H01 9 10 1 ; C-C-N-C 9 33 1 ; C-C-N-H 9 21 1 ; C-C-C-H03 10 34 1 ; C-C-N-H 10 35 1 ; C-C-N-H 10 13 1 ; C-C-C-C 10 24 1 ; C-C-C-H06 10 25 1 ; C-C-C-H07 11 33 1 ; C-C-N-H 11 14 1 ; C-C-C-C 11 15 1 ; C-C-C-C 11 26 1 ; C-C-C-H08 12 34 1 ; C-C-N-H 12 35 1 ; C-C-N-H 12 18 1 ; C-C-C-O 12 27 1 ; C-C-C-H09 12 28 1 ; C-C-C-H10 12 29 1 ; C-C-C-H11 12 30 1 ; C-C-C-H12 12 31 1 ; C-C-C-H13 12 32 1 ; C-C-C-H14 13 23 1 ; C-C-C-H05 14 24 1 ; C-C-C-H06 14 25 1 ; C-C-C-H07 14 30 1 ; C-C-C-H12 14 31 1 ; C-C-C-H13 14 32 1 ; C-C-C-H14 15 24 1 ; C-C-C-H06 15 25 1 ; C-C-C-H07 15 27 1 ; C-C-C-H09 15 28 1 ; C-C-C-H10 15 29 1 ; C-C-C-H11 18 33 1 ; O-C-N-H 18 23 1 ; O-C-C-H05 19 22 1 ; H01-C-C-H04 20 21 1 ; H02-C-C-H03 23 34 1 ; H05-C-N-H 23 35 1 ; H05-C-N-H 23 24 1 ; H05-C-C-H06 23 25 1 ; H05-C-C-H07 24 26 1 ; H06-C-C-H08 25 26 1 ; H07-C-C-H08 26 27 1 ; H08-C-C-H09 26 28 1 ; H08-C-C-H10 26 29 1 ; H08-C-C-H11 26 30 1 ; H08-C-C-H12 26 31 1 ; H08-C-C-H13 26 32 1 ; H08-C-C-H14 [ dihedrals ] ; impropers ; atom_i atom_j atom_k atom_l functype phase (Deg.) kd (kJ/mol) pn 8 10 2 33 4 180.000 4.60240 2 ; C-C-N-H, prebuilt X-X-n-hn 5 9 4 19 4 180.000 4.60240 2 ; C-C-C-H01, prebuilt X-X-ca-ha 1 4 5 6 4 180.000 4.60240 2 ; N-C-C-C, guess (same as GAFF X -X -ca-ha) 5 7 6 20 4 180.000 4.60240 2 ; C-C-C-H02, prebuilt X-X-ca-ha 6 8 7 21 4 180.000 4.60240 2 ; C-C-C-H03, prebuilt X-X-ca-ha 2 7 8 9 4 180.000 4.60240 2 ; N-C-C-C, guess (same as GAFF X -X -ca-ha) 4 8 9 22 4 180.000 4.60240 2 ; C-C-C-H04, prebuilt X-X-ca-ha 2 11 10 18 4 180.000 43.93200 2 ; N-C-C-O, prebuilt X-X-c-o