351 lines
27 KiB
Plaintext
351 lines
27 KiB
Plaintext
; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-19
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[ atomtypes ]
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; name at.num mass charge ptype sigma (nm) epsilon (kJ/mol)
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no 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01
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n 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01
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n3 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01
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ca 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01
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c 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01
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c3 6 12.010736 0.000000 A 3.399670E-01 4.577296E-01
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o 8 15.999405 0.000000 A 2.959922E-01 8.786400E-01
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ha 1 1.007941 0.000000 A 2.599642E-01 6.276000E-02
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h1 1 1.007941 0.000000 A 2.471353E-01 6.568880E-02
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hc 1 1.007941 0.000000 A 2.649533E-01 6.568880E-02
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hn 1 1.007941 0.000000 A 1.069078E-01 6.568880E-02
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[ moleculetype ]
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; name nrexcl
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Conformer3D_COMPOUND_CID_2733285 3
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; Atomic charges are those loaded from .mol2 file
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[ atoms ]
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; Index type residue resname atom cgnr charge mass
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1 no 1 MOL N 1 0.00000000 14.006703
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2 n 1 MOL N 2 0.00000000 14.006703
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3 n3 1 MOL N 3 0.00000000 14.006703
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4 ca 1 MOL C 4 0.00000000 12.010736
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5 ca 1 MOL C 5 0.00000000 12.010736
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6 ca 1 MOL C 6 0.00000000 12.010736
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7 ca 1 MOL C 7 0.00000000 12.010736
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8 ca 1 MOL C 8 0.00000000 12.010736
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9 ca 1 MOL C 9 0.00000000 12.010736
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10 c 1 MOL C 10 0.00000000 12.010736
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11 c3 1 MOL C 11 0.00000000 12.010736
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12 c3 1 MOL C 12 0.00000000 12.010736
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13 c3 1 MOL C 13 0.00000000 12.010736
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14 c3 1 MOL C 14 0.00000000 12.010736
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15 c3 1 MOL C 15 0.00000000 12.010736
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16 o 1 MOL O 16 0.00000000 15.999405
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17 o 1 MOL O 17 0.00000000 15.999405
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18 o 1 MOL O 18 0.00000000 15.999405
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19 ha 1 MOL H01 19 0.00000000 1.007941
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20 ha 1 MOL H02 20 0.00000000 1.007941
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21 ha 1 MOL H03 21 0.00000000 1.007941
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22 ha 1 MOL H04 22 0.00000000 1.007941
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23 h1 1 MOL H05 23 0.00000000 1.007941
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24 hc 1 MOL H06 24 0.00000000 1.007941
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25 hc 1 MOL H07 25 0.00000000 1.007941
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26 hc 1 MOL H08 26 0.00000000 1.007941
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27 hc 1 MOL H09 27 0.00000000 1.007941
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28 hc 1 MOL H10 28 0.00000000 1.007941
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29 hc 1 MOL H11 29 0.00000000 1.007941
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30 hc 1 MOL H12 30 0.00000000 1.007941
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31 hc 1 MOL H13 31 0.00000000 1.007941
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32 hc 1 MOL H14 32 0.00000000 1.007941
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33 hn 1 MOL H 33 0.00000000 1.007941
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34 hn 1 MOL H 34 0.00000000 1.007941
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35 hn 1 MOL H 35 0.00000000 1.007941
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[ bonds ]
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; atom_i atom_j functype r0 (nm) k (kJ/mol/nm^2)
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1 5 1 0.146890 2.691986E+05 ; N-C, prebuilt ca-no
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1 16 1 0.122600 6.207382E+05 ; N-O, prebuilt no-o
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1 17 1 0.122600 6.207382E+05 ; N-O, prebuilt no-o
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2 8 1 0.141210 3.214986E+05 ; N-C, prebuilt ca-n
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2 10 1 0.137890 3.578157E+05 ; N-C, prebuilt c-n
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2 33 1 0.101290 3.373978E+05 ; N-H, prebuilt hn-n
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3 11 1 0.146470 2.727131E+05 ; N-C, prebuilt c3-n3
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3 34 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3
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3 35 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3
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4 5 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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4 9 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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4 19 1 0.108600 2.893654E+05 ; C-H01, prebuilt ca-ha
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5 6 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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6 7 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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6 20 1 0.108600 2.893654E+05 ; C-H02, prebuilt ca-ha
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7 8 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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7 21 1 0.108600 2.893654E+05 ; C-H03, prebuilt ca-ha
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8 9 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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9 22 1 0.108600 2.893654E+05 ; C-H04, prebuilt ca-ha
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10 11 1 0.152410 2.619184E+05 ; C-C, prebuilt c-c3
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10 18 1 0.121830 5.336274E+05 ; C-O, prebuilt c-o
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11 12 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
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11 23 1 0.109690 2.766461E+05 ; C-H05, prebuilt c3-h1
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12 13 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
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12 24 1 0.109690 2.766461E+05 ; C-H06, prebuilt c3-hc
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12 25 1 0.109690 2.766461E+05 ; C-H07, prebuilt c3-hc
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13 14 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
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13 15 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
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13 26 1 0.109690 2.766461E+05 ; C-H08, prebuilt c3-hc
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14 27 1 0.109690 2.766461E+05 ; C-H09, prebuilt c3-hc
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14 28 1 0.109690 2.766461E+05 ; C-H10, prebuilt c3-hc
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14 29 1 0.109690 2.766461E+05 ; C-H11, prebuilt c3-hc
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15 30 1 0.109690 2.766461E+05 ; C-H12, prebuilt c3-hc
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15 31 1 0.109690 2.766461E+05 ; C-H13, prebuilt c3-hc
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15 32 1 0.109690 2.766461E+05 ; C-H14, prebuilt c3-hc
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[ angles ]
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; atom_i atom_j atom_k functype a0 (Deg.) k (kJ/mol/rad^2)
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5 1 16 1 117.760 5.748816E+02 ; C-N-O, prebuilt ca-no-o
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5 1 17 1 117.760 5.748816E+02 ; C-N-O, prebuilt ca-no-o
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16 1 17 1 125.080 6.418256E+02 ; O-N-O, prebuilt o-no-o
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8 2 10 1 123.710 5.338784E+02 ; C-N-C, prebuilt c-n-ca
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8 2 33 1 116.000 3.983168E+02 ; C-N-H, prebuilt ca-n-hn
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10 2 33 1 117.550 4.041744E+02 ; C-N-H, prebuilt c-n-hn
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11 3 34 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn
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11 3 35 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn
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34 3 35 1 106.400 3.464352E+02 ; H-N-H, prebuilt hn-n3-hn
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5 4 9 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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5 4 19 1 119.880 4.033376E+02 ; C-C-H01, prebuilt ca-ca-ha
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9 4 19 1 119.880 4.033376E+02 ; C-C-H01, prebuilt ca-ca-ha
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1 5 4 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no
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1 5 6 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no
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4 5 6 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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5 6 7 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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5 6 20 1 119.880 4.033376E+02 ; C-C-H02, prebuilt ca-ca-ha
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7 6 20 1 119.880 4.033376E+02 ; C-C-H02, prebuilt ca-ca-ha
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6 7 8 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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6 7 21 1 119.880 4.033376E+02 ; C-C-H03, prebuilt ca-ca-ha
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8 7 21 1 119.880 4.033376E+02 ; C-C-H03, prebuilt ca-ca-ha
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2 8 7 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n
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2 8 9 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n
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7 8 9 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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4 9 8 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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4 9 22 1 119.880 4.033376E+02 ; C-C-H04, prebuilt ca-ca-ha
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8 9 22 1 119.880 4.033376E+02 ; C-C-H04, prebuilt ca-ca-ha
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2 10 11 1 115.180 5.589824E+02 ; N-C-C, prebuilt c3-c-n
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2 10 18 1 123.050 6.209056E+02 ; N-C-O, prebuilt n-c-o
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11 10 18 1 123.200 5.640032E+02 ; C-C-O, prebuilt c3-c-o
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3 11 10 1 111.140 5.547984E+02 ; N-C-C, prebuilt c-c3-n3
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3 11 12 1 111.040 5.522880E+02 ; N-C-C, prebuilt c3-c3-n3
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3 11 23 1 109.880 4.142160E+02 ; N-C-H05, prebuilt h1-c3-n3
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10 11 12 1 111.040 5.296944E+02 ; C-C-C, prebuilt c-c3-c3
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10 11 23 1 108.220 3.932960E+02 ; C-C-H05, prebuilt c-c3-h1
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12 11 23 1 109.560 3.882752E+02 ; C-C-H05, prebuilt c3-c3-h1
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11 12 13 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
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11 12 24 1 109.800 3.874384E+02 ; C-C-H06, prebuilt c3-c3-hc
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11 12 25 1 109.800 3.874384E+02 ; C-C-H07, prebuilt c3-c3-hc
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13 12 24 1 109.800 3.874384E+02 ; C-C-H06, prebuilt c3-c3-hc
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13 12 25 1 109.800 3.874384E+02 ; C-C-H07, prebuilt c3-c3-hc
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24 12 25 1 107.580 3.296992E+02 ; H06-C-H07, prebuilt hc-c3-hc
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12 13 14 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
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12 13 15 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
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12 13 26 1 109.800 3.874384E+02 ; C-C-H08, prebuilt c3-c3-hc
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14 13 15 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
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14 13 26 1 109.800 3.874384E+02 ; C-C-H08, prebuilt c3-c3-hc
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15 13 26 1 109.800 3.874384E+02 ; C-C-H08, prebuilt c3-c3-hc
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13 14 27 1 109.800 3.874384E+02 ; C-C-H09, prebuilt c3-c3-hc
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13 14 28 1 109.800 3.874384E+02 ; C-C-H10, prebuilt c3-c3-hc
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13 14 29 1 109.800 3.874384E+02 ; C-C-H11, prebuilt c3-c3-hc
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27 14 28 1 107.580 3.296992E+02 ; H09-C-H10, prebuilt hc-c3-hc
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27 14 29 1 107.580 3.296992E+02 ; H09-C-H11, prebuilt hc-c3-hc
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28 14 29 1 107.580 3.296992E+02 ; H10-C-H11, prebuilt hc-c3-hc
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13 15 30 1 109.800 3.874384E+02 ; C-C-H12, prebuilt c3-c3-hc
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13 15 31 1 109.800 3.874384E+02 ; C-C-H13, prebuilt c3-c3-hc
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13 15 32 1 109.800 3.874384E+02 ; C-C-H14, prebuilt c3-c3-hc
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30 15 31 1 107.580 3.296992E+02 ; H12-C-H13, prebuilt hc-c3-hc
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30 15 32 1 107.580 3.296992E+02 ; H12-C-H14, prebuilt hc-c3-hc
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31 15 32 1 107.580 3.296992E+02 ; H13-C-H14, prebuilt hc-c3-hc
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[ dihedrals ] ; propers
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; atom_i atom_j atom_k atom_l functype d0 (Deg.) k (kJ/mol/rad^2) ; Case of functype=2
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; atom_i atom_j atom_k atom_l functype phase (Deg.) kd (kJ/mol) pn ; Case of functype=9
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1 5 4 9 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
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1 5 4 19 9 180.000 15.16700 2 ; N-C-C-H01, prebuilt X-ca-ca-X
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1 5 6 7 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
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1 5 6 20 9 180.000 15.16700 2 ; N-C-C-H02, prebuilt X-ca-ca-X
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2 8 7 6 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
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2 8 7 21 9 180.000 15.16700 2 ; N-C-C-H03, prebuilt X-ca-ca-X
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2 8 9 4 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
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2 8 9 22 9 180.000 15.16700 2 ; N-C-C-H04, prebuilt X-ca-ca-X
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2 10 11 3 9 180.000 0.00000 2 ; N-C-C-N, prebuilt X-c-c3-X
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2 10 11 12 9 0.000 0.41840 4 ; N-C-C-C, prebuilt c3-c3-c-n
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2 10 11 12 9 0.000 0.29288 2 ; N-C-C-C, prebuilt c3-c3-c-n
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2 10 11 23 9 180.000 0.00000 2 ; N-C-C-H05, prebuilt X-c-c3-X
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3 11 10 18 9 180.000 0.00000 2 ; N-C-C-O, prebuilt X-c-c3-X
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3 11 12 13 9 0.000 0.65084 3 ; N-C-C-C, prebuilt X-c3-c3-X
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3 11 12 24 9 0.000 0.65084 3 ; N-C-C-H06, prebuilt X-c3-c3-X
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3 11 12 25 9 0.000 0.65084 3 ; N-C-C-H07, prebuilt X-c3-c3-X
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4 5 1 16 9 180.000 2.51040 2 ; C-C-N-O, prebuilt X-ca-no-X
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4 5 1 17 9 180.000 2.51040 2 ; C-C-N-O, prebuilt X-ca-no-X
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4 5 6 7 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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4 5 6 20 9 180.000 15.16700 2 ; C-C-C-H02, prebuilt X-ca-ca-X
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4 9 8 7 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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5 4 9 8 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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5 4 9 22 9 180.000 15.16700 2 ; C-C-C-H04, prebuilt X-ca-ca-X
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5 6 7 8 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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5 6 7 21 9 180.000 15.16700 2 ; C-C-C-H03, prebuilt X-ca-ca-X
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6 5 1 16 9 180.000 2.51040 2 ; C-C-N-O, prebuilt X-ca-no-X
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6 5 1 17 9 180.000 2.51040 2 ; C-C-N-O, prebuilt X-ca-no-X
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6 5 4 9 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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6 5 4 19 9 180.000 15.16700 2 ; C-C-C-H01, prebuilt X-ca-ca-X
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6 7 8 9 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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7 8 2 10 9 180.000 1.88280 2 ; C-C-N-C, prebuilt X-ca-n-X
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7 8 2 33 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X
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7 8 9 22 9 180.000 15.16700 2 ; C-C-C-H04, prebuilt X-ca-ca-X
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8 2 10 11 9 180.000 10.46000 2 ; C-N-C-C, prebuilt X-c-n-X
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8 2 10 18 9 180.000 10.46000 2 ; C-N-C-O, prebuilt X-c-n-X
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8 7 6 20 9 180.000 15.16700 2 ; C-C-C-H02, prebuilt X-ca-ca-X
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8 9 4 19 9 180.000 15.16700 2 ; C-C-C-H01, prebuilt X-ca-ca-X
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9 8 2 10 9 180.000 1.88280 2 ; C-C-N-C, prebuilt X-ca-n-X
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9 8 2 33 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X
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9 8 7 21 9 180.000 15.16700 2 ; C-C-C-H03, prebuilt X-ca-ca-X
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10 11 3 34 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
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10 11 3 35 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
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10 11 12 13 9 0.000 0.65084 3 ; C-C-C-C, prebuilt X-c3-c3-X
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10 11 12 24 9 0.000 0.65084 3 ; C-C-C-H06, prebuilt X-c3-c3-X
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10 11 12 25 9 0.000 0.65084 3 ; C-C-C-H07, prebuilt X-c3-c3-X
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11 10 2 33 9 180.000 10.46000 2 ; C-C-N-H, prebuilt X-c-n-X
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11 12 13 14 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3
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11 12 13 14 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3
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11 12 13 14 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3
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11 12 13 15 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3
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11 12 13 15 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3
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11 12 13 15 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3
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11 12 13 26 9 0.000 0.66944 3 ; C-C-C-H08, prebuilt hc-c3-c3-c3
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12 11 3 34 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
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12 11 3 35 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
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12 11 10 18 9 180.000 0.00000 2 ; C-C-C-O, prebuilt X-c-c3-X
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12 13 14 27 9 0.000 0.66944 3 ; C-C-C-H09, prebuilt hc-c3-c3-c3
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12 13 14 28 9 0.000 0.66944 3 ; C-C-C-H10, prebuilt hc-c3-c3-c3
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12 13 14 29 9 0.000 0.66944 3 ; C-C-C-H11, prebuilt hc-c3-c3-c3
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12 13 15 30 9 0.000 0.66944 3 ; C-C-C-H12, prebuilt hc-c3-c3-c3
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12 13 15 31 9 0.000 0.66944 3 ; C-C-C-H13, prebuilt hc-c3-c3-c3
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12 13 15 32 9 0.000 0.66944 3 ; C-C-C-H14, prebuilt hc-c3-c3-c3
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13 12 11 23 9 0.000 0.65084 3 ; C-C-C-H05, prebuilt X-c3-c3-X
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14 13 12 24 9 0.000 0.66944 3 ; C-C-C-H06, prebuilt hc-c3-c3-c3
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14 13 12 25 9 0.000 0.66944 3 ; C-C-C-H07, prebuilt hc-c3-c3-c3
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14 13 15 30 9 0.000 0.66944 3 ; C-C-C-H12, prebuilt hc-c3-c3-c3
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14 13 15 31 9 0.000 0.66944 3 ; C-C-C-H13, prebuilt hc-c3-c3-c3
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14 13 15 32 9 0.000 0.66944 3 ; C-C-C-H14, prebuilt hc-c3-c3-c3
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15 13 12 24 9 0.000 0.66944 3 ; C-C-C-H06, prebuilt hc-c3-c3-c3
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15 13 12 25 9 0.000 0.66944 3 ; C-C-C-H07, prebuilt hc-c3-c3-c3
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15 13 14 27 9 0.000 0.66944 3 ; C-C-C-H09, prebuilt hc-c3-c3-c3
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15 13 14 28 9 0.000 0.66944 3 ; C-C-C-H10, prebuilt hc-c3-c3-c3
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15 13 14 29 9 0.000 0.66944 3 ; C-C-C-H11, prebuilt hc-c3-c3-c3
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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
|