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@@ -1,38 +0,0 @@
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Conformer3D_COMPOUND_CID_2733285
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35
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1MOL N 1 -0.539 0.212 -0.953
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1MOL N 2 -1.066 0.319 -0.942
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1MOL N 3 -1.349 0.194 -1.089
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||||
1MOL C 4 -0.707 0.366 -0.976
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1MOL C 5 -0.661 0.237 -0.951
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||||
1MOL C 6 -0.753 0.135 -0.922
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||||
1MOL C 7 -0.889 0.163 -0.919
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||||
1MOL C 8 -0.935 0.292 -0.945
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1MOL C 9 -0.844 0.394 -0.973
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1MOL C 10 -1.141 0.309 -1.056
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1MOL C 11 -1.207 0.178 -1.092
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1MOL C 12 -1.163 0.136 -1.232
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1MOL C 13 -1.044 0.042 -1.222
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||||
1MOL C 14 -0.921 0.109 -1.282
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1MOL C 15 -1.074 -0.087 -1.298
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1MOL O 16 -0.454 0.307 -0.982
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1MOL O 17 -0.496 0.091 -0.927
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1MOL O 18 -1.154 0.405 -1.129
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1MOL H01 19 -0.636 0.446 -0.999
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1MOL H02 20 -0.717 0.034 -0.902
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1MOL H03 21 -0.960 0.084 -0.897
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1MOL H04 22 -0.879 0.495 -0.994
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1MOL H05 23 -1.177 0.101 -1.020
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1MOL H06 24 -1.135 0.224 -1.290
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1MOL H07 25 -1.246 0.085 -1.282
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1MOL H08 26 -1.025 0.018 -1.118
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1MOL H09 27 -0.837 0.039 -1.280
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1MOL H10 28 -0.942 0.137 -1.385
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1MOL H11 29 -0.896 0.198 -1.224
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1MOL H12 30 -1.162 -0.071 -1.362
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1MOL H13 31 -0.989 -0.113 -1.361
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1MOL H14 32 -1.094 -0.167 -1.228
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1MOL H 33 -1.111 0.347 -0.855
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1MOL H 34 -1.377 0.233 -0.999
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1MOL H 35 -1.377 0.264 -1.158
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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@@ -1,350 +0,0 @@
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; 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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|
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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
|
||||
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
|
||||
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
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||||
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
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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
|
||||
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
|
||||
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
|
||||
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
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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
|
||||
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
|
||||
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
|
||||
@@ -1,80 +0,0 @@
|
||||
# created with PyMOL 3.0.0
|
||||
@<TRIPOS>MOLECULE
|
||||
complex-S112D
|
||||
35 35 1
|
||||
SMALL
|
||||
USER_CHARGES
|
||||
@<TRIPOS>ATOM
|
||||
1 N -5.390 2.121 -9.532 N.2 1 UNK1 0.000
|
||||
2 N -10.664 3.190 -9.419 N.pl3 1 UNK1 0.000
|
||||
3 N -13.495 1.939 -10.893 N.3 1 UNK1 0.000
|
||||
4 C -7.068 3.662 -9.763 C.2 1 UNK1 0.000
|
||||
5 C -6.613 2.369 -9.506 C.2 1 UNK1 0.000
|
||||
6 C -7.525 1.353 -9.220 C.2 1 UNK1 0.000
|
||||
7 C -8.891 1.630 -9.190 C.2 1 UNK1 0.000
|
||||
8 C -9.347 2.923 -9.447 C.2 1 UNK1 0.000
|
||||
9 C -8.435 3.939 -9.734 C.2 1 UNK1 0.000
|
||||
10 C -11.408 3.089 -10.564 C.2 1 UNK1 0.000
|
||||
11 C -12.066 1.780 -10.923 C.3 1 UNK1 0.000
|
||||
12 C -11.633 1.360 -12.322 C.3 1 UNK1 0.000
|
||||
13 C -10.441 0.417 -12.222 C.3 1 UNK1 0.000
|
||||
14 C -9.212 1.086 -12.822 C.3 1 UNK1 0.000
|
||||
15 C -10.744 -0.866 -12.985 C.3 1 UNK1 0.000
|
||||
16 O -4.535 3.072 -9.817 O.2 1 UNK1 0.000
|
||||
17 O -4.961 0.910 -9.274 O.2 1 UNK1 0.000
|
||||
18 O -11.537 4.049 -11.287 O.2 1 UNK1 0.000
|
||||
19 H01 -6.356 4.456 -9.987 H 1 UNK1 0.000
|
||||
20 H02 -7.170 0.342 -9.020 H 1 UNK1 0.000
|
||||
21 H03 -9.603 0.836 -8.966 H 1 UNK1 0.000
|
||||
22 H04 -8.791 4.949 -9.936 H 1 UNK1 0.000
|
||||
23 H05 -11.769 1.015 -10.205 H 1 UNK1 0.000
|
||||
24 H06 -11.351 2.243 -12.896 H 1 UNK1 0.000
|
||||
25 H07 -12.458 0.852 -12.822 H 1 UNK1 0.000
|
||||
26 H08 -10.251 0.181 -11.175 H 1 UNK1 0.000
|
||||
27 H09 -8.372 0.391 -12.797 H 1 UNK1 0.000
|
||||
28 H10 -9.419 1.369 -13.854 H 1 UNK1 0.000
|
||||
29 H11 -8.963 1.976 -12.244 H 1 UNK1 0.000
|
||||
30 H12 -11.619 -0.714 -13.617 H 1 UNK1 0.000
|
||||
31 H13 -9.889 -1.130 -13.607 H 1 UNK1 0.000
|
||||
32 H14 -10.942 -1.672 -12.278 H 1 UNK1 0.000
|
||||
33 H -11.107 3.466 -8.551 H 1 UNK1 0.000
|
||||
34 H -13.775 2.330 -9.994 H 1 UNK1 0.000
|
||||
35 H -13.774 2.642 -11.577 H 1 UNK1 0.000
|
||||
@<TRIPOS>BOND
|
||||
1 1 5 1
|
||||
2 1 16 ar
|
||||
3 1 17 ar
|
||||
4 2 8 1
|
||||
5 2 10 1
|
||||
6 2 33 1
|
||||
7 3 11 1
|
||||
8 3 34 1
|
||||
9 3 35 1
|
||||
10 4 5 ar
|
||||
11 4 9 ar
|
||||
12 4 19 1
|
||||
13 5 6 ar
|
||||
14 6 7 ar
|
||||
15 6 20 1
|
||||
16 7 8 ar
|
||||
17 7 21 1
|
||||
18 8 9 ar
|
||||
19 9 22 1
|
||||
20 10 11 1
|
||||
21 10 18 2
|
||||
22 11 12 1
|
||||
23 11 23 1
|
||||
24 12 13 1
|
||||
25 12 24 1
|
||||
26 12 25 1
|
||||
27 13 14 1
|
||||
28 13 15 1
|
||||
29 13 26 1
|
||||
30 14 27 1
|
||||
31 14 28 1
|
||||
32 14 29 1
|
||||
33 15 30 1
|
||||
34 15 31 1
|
||||
35 15 32 1
|
||||
@<TRIPOS>SUBSTRUCTURE
|
||||
1 UNK1 1 GROUP 1 L_Le UNK
|
||||
@@ -1,14 +0,0 @@
|
||||
; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-19
|
||||
|
||||
[ defaults ]
|
||||
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
|
||||
1 2 yes 0.5 0.8333
|
||||
|
||||
#include "Conformer3D_COMPOUND_CID_2733285.itp"
|
||||
|
||||
[ system ]
|
||||
Conformer3D_COMPOUND_CID_2733285
|
||||
|
||||
[ molecules ]
|
||||
; Molecule nmols
|
||||
Conformer3D_COMPOUND_CID_2733285 1
|
||||
Reference in New Issue
Block a user