351 lines
26 KiB
Plaintext
Executable File
351 lines
26 KiB
Plaintext
Executable File
; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-25
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[ atomtypes ]
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; name at.num mass charge ptype sigma (nm) epsilon (kJ/mol)
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o 8 15.999405 0.000000 A 2.959922E-01 8.786400E-01
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n3 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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no 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01
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c3 6 12.010736 0.000000 A 3.399670E-01 4.577296E-01
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c 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01
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ca 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01
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hc 1 1.007941 0.000000 A 2.649533E-01 6.568880E-02
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h1 1 1.007941 0.000000 A 2.471353E-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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ha 1 1.007941 0.000000 A 2.599642E-01 6.276000E-02
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[ moleculetype ]
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; name nrexcl
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unk 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 o 1 MOL O 1 0.00000000 15.999405
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2 o 1 MOL O 2 0.00000000 15.999405
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3 o 1 MOL O 3 0.00000000 15.999405
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4 n3 1 MOL N 4 0.00000000 14.006703
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5 n 1 MOL N 5 0.00000000 14.006703
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6 no 1 MOL N 6 0.00000000 14.006703
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7 c3 1 MOL C 7 0.00000000 12.010736
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8 c3 1 MOL C 8 0.00000000 12.010736
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9 c3 1 MOL C 9 0.00000000 12.010736
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10 c3 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 c 1 MOL C 12 0.00000000 12.010736
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13 ca 1 MOL C 13 0.00000000 12.010736
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14 ca 1 MOL C 14 0.00000000 12.010736
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15 ca 1 MOL C 15 0.00000000 12.010736
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16 ca 1 MOL C 16 0.00000000 12.010736
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17 ca 1 MOL C 17 0.00000000 12.010736
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18 ca 1 MOL C 18 0.00000000 12.010736
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19 hc 1 MOL H 19 0.00000000 1.007941
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20 hc 1 MOL H 20 0.00000000 1.007941
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21 hc 1 MOL H 21 0.00000000 1.007941
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22 h1 1 MOL H 22 0.00000000 1.007941
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23 hc 1 MOL H 23 0.00000000 1.007941
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24 hc 1 MOL H 24 0.00000000 1.007941
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25 hc 1 MOL H 25 0.00000000 1.007941
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26 hc 1 MOL H 26 0.00000000 1.007941
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27 hc 1 MOL H 27 0.00000000 1.007941
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28 hc 1 MOL H 28 0.00000000 1.007941
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29 hn 1 MOL H 29 0.00000000 1.007941
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30 hn 1 MOL H 30 0.00000000 1.007941
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31 hn 1 MOL H 31 0.00000000 1.007941
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32 ha 1 MOL H 32 0.00000000 1.007941
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33 ha 1 MOL H 33 0.00000000 1.007941
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34 ha 1 MOL H 34 0.00000000 1.007941
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35 ha 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 12 1 0.121830 5.336274E+05 ; O-C, prebuilt c-o
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2 6 1 0.122600 6.207382E+05 ; O-N, prebuilt no-o
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3 6 1 0.122600 6.207382E+05 ; O-N, prebuilt no-o
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4 9 1 0.146470 2.727131E+05 ; N-C, prebuilt c3-n3
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4 29 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3
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4 30 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3
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5 12 1 0.137890 3.578157E+05 ; N-C, prebuilt c-n
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5 13 1 0.141210 3.214986E+05 ; N-C, prebuilt ca-n
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5 31 1 0.101290 3.373978E+05 ; N-H, prebuilt hn-n
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6 18 1 0.146890 2.691986E+05 ; N-C, prebuilt ca-no
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7 8 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
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7 10 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
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7 11 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
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7 19 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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8 9 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
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8 20 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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8 21 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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9 12 1 0.152410 2.619184E+05 ; C-C, prebuilt c-c3
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9 22 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-h1
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10 23 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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10 24 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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10 25 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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11 26 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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11 27 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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11 28 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
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13 14 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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13 15 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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14 16 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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14 32 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha
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15 17 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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15 33 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha
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16 18 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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16 34 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha
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17 18 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
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17 35 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha
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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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9 4 29 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn
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9 4 30 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn
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29 4 30 1 106.400 3.464352E+02 ; H-N-H, prebuilt hn-n3-hn
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12 5 13 1 123.710 5.338784E+02 ; C-N-C, prebuilt c-n-ca
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12 5 31 1 117.550 4.041744E+02 ; C-N-H, prebuilt c-n-hn
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13 5 31 1 116.000 3.983168E+02 ; C-N-H, prebuilt ca-n-hn
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2 6 3 1 125.080 6.418256E+02 ; O-N-O, prebuilt o-no-o
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2 6 18 1 117.760 5.748816E+02 ; O-N-C, prebuilt ca-no-o
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3 6 18 1 117.760 5.748816E+02 ; O-N-C, prebuilt ca-no-o
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8 7 10 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
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8 7 11 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
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8 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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10 7 11 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
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10 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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11 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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7 8 9 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
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7 8 20 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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7 8 21 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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9 8 20 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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9 8 21 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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20 8 21 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
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4 9 8 1 111.040 5.522880E+02 ; N-C-C, prebuilt c3-c3-n3
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4 9 12 1 111.140 5.547984E+02 ; N-C-C, prebuilt c-c3-n3
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4 9 22 1 109.880 4.142160E+02 ; N-C-H, prebuilt h1-c3-n3
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8 9 12 1 111.040 5.296944E+02 ; C-C-C, prebuilt c-c3-c3
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8 9 22 1 109.560 3.882752E+02 ; C-C-H, prebuilt c3-c3-h1
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12 9 22 1 108.220 3.932960E+02 ; C-C-H, prebuilt c-c3-h1
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7 10 23 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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7 10 24 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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7 10 25 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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23 10 24 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
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23 10 25 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
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24 10 25 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
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7 11 26 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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7 11 27 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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7 11 28 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
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26 11 27 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
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26 11 28 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
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27 11 28 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
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1 12 5 1 123.050 6.209056E+02 ; O-C-N, prebuilt n-c-o
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1 12 9 1 123.200 5.640032E+02 ; O-C-C, prebuilt c3-c-o
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5 12 9 1 115.180 5.589824E+02 ; N-C-C, prebuilt c3-c-n
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5 13 14 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n
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5 13 15 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n
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14 13 15 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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13 14 16 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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13 14 32 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
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16 14 32 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
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13 15 17 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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13 15 33 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
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17 15 33 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
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14 16 18 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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14 16 34 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
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18 16 34 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
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15 17 18 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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15 17 35 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
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18 17 35 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
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6 18 16 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no
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6 18 17 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no
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16 18 17 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
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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 12 5 13 9 180.000 10.46000 2 ; O-C-N-C, prebuilt X-c-n-X
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1 12 5 31 9 180.000 10.46000 2 ; O-C-N-H, prebuilt hn-n-c-o
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1 12 5 31 9 0.000 8.36800 1 ; O-C-N-H, prebuilt hn-n-c-o
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1 12 9 4 9 180.000 0.00000 2 ; O-C-C-N, prebuilt X-c-c3-X
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1 12 9 8 9 180.000 0.00000 2 ; O-C-C-C, prebuilt X-c-c3-X
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1 12 9 22 9 0.000 3.34720 1 ; O-C-C-H, prebuilt h1-c3-c-o
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1 12 9 22 9 0.000 0.00000 2 ; O-C-C-H, prebuilt h1-c3-c-o
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1 12 9 22 9 180.000 0.33472 3 ; O-C-C-H, prebuilt h1-c3-c-o
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2 6 18 16 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X
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2 6 18 17 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X
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3 6 18 16 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X
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3 6 18 17 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X
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4 9 8 7 9 0.000 0.65084 3 ; N-C-C-C, prebuilt X-c3-c3-X
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4 9 8 20 9 0.000 0.65084 3 ; N-C-C-H, prebuilt X-c3-c3-X
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4 9 8 21 9 0.000 0.65084 3 ; N-C-C-H, prebuilt X-c3-c3-X
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4 9 12 5 9 180.000 0.00000 2 ; N-C-C-N, prebuilt X-c-c3-X
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5 12 9 8 9 0.000 0.41840 4 ; N-C-C-C, prebuilt c3-c3-c-n
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5 12 9 8 9 0.000 0.29288 2 ; N-C-C-C, prebuilt c3-c3-c-n
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5 12 9 22 9 180.000 0.00000 2 ; N-C-C-H, prebuilt X-c-c3-X
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5 13 14 16 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
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5 13 14 32 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X
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5 13 15 17 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
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5 13 15 33 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X
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6 18 16 14 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
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6 18 16 34 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X
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6 18 17 15 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
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6 18 17 35 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X
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7 8 9 12 9 0.000 0.65084 3 ; C-C-C-C, prebuilt X-c3-c3-X
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7 8 9 22 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X
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8 7 10 23 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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8 7 10 24 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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8 7 10 25 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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8 7 11 26 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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8 7 11 27 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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8 7 11 28 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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8 9 4 29 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
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8 9 4 30 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
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9 8 7 10 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3
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9 8 7 10 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3
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9 8 7 10 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3
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9 8 7 11 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3
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9 8 7 11 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3
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9 8 7 11 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3
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9 8 7 19 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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9 12 5 13 9 180.000 10.46000 2 ; C-C-N-C, prebuilt X-c-n-X
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9 12 5 31 9 180.000 10.46000 2 ; C-C-N-H, prebuilt X-c-n-X
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10 7 8 20 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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10 7 8 21 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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10 7 11 26 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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10 7 11 27 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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10 7 11 28 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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11 7 8 20 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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11 7 8 21 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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11 7 10 23 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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11 7 10 24 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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11 7 10 25 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
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12 5 13 14 9 180.000 1.88280 2 ; C-N-C-C, prebuilt X-ca-n-X
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12 5 13 15 9 180.000 1.88280 2 ; C-N-C-C, prebuilt X-ca-n-X
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12 9 4 29 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
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12 9 4 30 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
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12 9 8 20 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X
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12 9 8 21 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X
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13 14 16 18 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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13 14 16 34 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
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13 15 17 18 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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13 15 17 35 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
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14 13 5 31 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X
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14 13 15 17 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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14 13 15 33 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
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14 16 18 17 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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15 13 5 31 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X
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15 13 14 16 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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15 13 14 32 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
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15 17 18 16 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
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16 18 17 35 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
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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)
|