remove
This commit is contained in:
root
@@ -1,38 +0,0 @@
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unk
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35
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||||
1MOL O 1 -1.067 0.040 -0.980
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||||
1MOL O 2 -0.581 -0.528 -0.879
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||||
1MOL O 3 -0.671 -0.442 -0.698
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||||
1MOL N 4 -1.239 0.070 -1.216
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||||
1MOL N 5 -0.947 -0.085 -1.139
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||||
1MOL N 6 -0.657 -0.446 -0.823
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||||
1MOL C 7 -0.907 0.272 -1.205
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||||
1MOL C 8 -1.058 0.240 -1.201
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||||
1MOL C 9 -1.094 0.091 -1.214
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||||
1MOL C 10 -0.841 0.221 -1.332
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||||
1MOL C 11 -0.839 0.210 -1.083
|
||||
1MOL C 12 -1.036 0.013 -1.096
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||||
1MOL C 13 -0.874 -0.176 -1.059
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||||
1MOL C 14 -0.789 -0.266 -1.120
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||||
1MOL C 15 -0.889 -0.172 -0.921
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||||
1MOL C 16 -0.717 -0.356 -1.041
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||||
1MOL C 17 -0.817 -0.262 -0.843
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||||
1MOL C 18 -0.731 -0.354 -0.903
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||||
1MOL H 19 -0.896 0.381 -1.200
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||||
1MOL H 20 -1.101 0.281 -1.108
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||||
1MOL H 21 -1.107 0.295 -1.282
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1MOL H 22 -1.056 0.053 -1.309
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1MOL H 23 -0.737 0.256 -1.337
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1MOL H 24 -0.838 0.112 -1.338
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||||
1MOL H 25 -0.893 0.259 -1.421
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1MOL H 26 -0.804 0.108 -1.097
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||||
1MOL H 27 -0.746 0.267 -1.064
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||||
1MOL H 28 -0.897 0.220 -0.991
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||||
1MOL H 29 -1.259 -0.028 -1.234
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||||
1MOL H 30 -1.280 0.123 -1.293
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||||
1MOL H 31 -0.931 -0.094 -1.239
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1MOL H 32 -0.778 -0.269 -1.228
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||||
1MOL H 33 -0.953 -0.105 -0.867
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1MOL H 34 -0.651 -0.426 -1.092
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1MOL H 35 -0.830 -0.258 -0.735
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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 2024-09-25
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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
|
||||
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
|
||||
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
|
||||
20 hc 1 MOL H 20 0.00000000 1.007941
|
||||
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
|
||||
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
|
||||
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
|
||||
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 ]
|
||||
; atom_i atom_j functype r0 (nm) k (kJ/mol/nm^2)
|
||||
1 12 1 0.121830 5.336274E+05 ; O-C, prebuilt c-o
|
||||
2 6 1 0.122600 6.207382E+05 ; O-N, prebuilt no-o
|
||||
3 6 1 0.122600 6.207382E+05 ; O-N, prebuilt no-o
|
||||
4 9 1 0.146470 2.727131E+05 ; N-C, prebuilt c3-n3
|
||||
4 29 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3
|
||||
4 30 1 0.101900 3.283603E+05 ; N-H, prebuilt hn-n3
|
||||
5 12 1 0.137890 3.578157E+05 ; N-C, prebuilt c-n
|
||||
5 13 1 0.141210 3.214986E+05 ; N-C, prebuilt ca-n
|
||||
5 31 1 0.101290 3.373978E+05 ; N-H, prebuilt hn-n
|
||||
6 18 1 0.146890 2.691986E+05 ; N-C, prebuilt ca-no
|
||||
7 8 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
|
||||
7 10 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
|
||||
7 11 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
|
||||
7 19 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
8 9 1 0.153750 2.517931E+05 ; C-C, prebuilt c3-c3
|
||||
8 20 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
8 21 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
9 12 1 0.152410 2.619184E+05 ; C-C, prebuilt c-c3
|
||||
9 22 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-h1
|
||||
10 23 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
10 24 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
10 25 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
11 26 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
11 27 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
11 28 1 0.109690 2.766461E+05 ; C-H, prebuilt c3-hc
|
||||
13 14 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
|
||||
13 15 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
|
||||
14 16 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
|
||||
14 32 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha
|
||||
15 17 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
|
||||
15 33 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha
|
||||
16 18 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
|
||||
16 34 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha
|
||||
17 18 1 0.139840 3.858485E+05 ; C-C, prebuilt ca-ca
|
||||
17 35 1 0.108600 2.893654E+05 ; C-H, prebuilt ca-ha
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||||
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||||
[ angles ]
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||||
; atom_i atom_j atom_k functype a0 (Deg.) k (kJ/mol/rad^2)
|
||||
9 4 29 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn
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||||
9 4 30 1 109.290 3.966432E+02 ; C-N-H, prebuilt c3-n3-hn
|
||||
29 4 30 1 106.400 3.464352E+02 ; H-N-H, prebuilt hn-n3-hn
|
||||
12 5 13 1 123.710 5.338784E+02 ; C-N-C, prebuilt c-n-ca
|
||||
12 5 31 1 117.550 4.041744E+02 ; C-N-H, prebuilt c-n-hn
|
||||
13 5 31 1 116.000 3.983168E+02 ; C-N-H, prebuilt ca-n-hn
|
||||
2 6 3 1 125.080 6.418256E+02 ; O-N-O, prebuilt o-no-o
|
||||
2 6 18 1 117.760 5.748816E+02 ; O-N-C, prebuilt ca-no-o
|
||||
3 6 18 1 117.760 5.748816E+02 ; O-N-C, prebuilt ca-no-o
|
||||
8 7 10 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
|
||||
8 7 11 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
|
||||
8 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
10 7 11 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
|
||||
10 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
11 7 19 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
7 8 9 1 111.510 5.263472E+02 ; C-C-C, prebuilt c3-c3-c3
|
||||
7 8 20 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
7 8 21 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
9 8 20 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
9 8 21 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
20 8 21 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
|
||||
4 9 8 1 111.040 5.522880E+02 ; N-C-C, prebuilt c3-c3-n3
|
||||
4 9 12 1 111.140 5.547984E+02 ; N-C-C, prebuilt c-c3-n3
|
||||
4 9 22 1 109.880 4.142160E+02 ; N-C-H, prebuilt h1-c3-n3
|
||||
8 9 12 1 111.040 5.296944E+02 ; C-C-C, prebuilt c-c3-c3
|
||||
8 9 22 1 109.560 3.882752E+02 ; C-C-H, prebuilt c3-c3-h1
|
||||
12 9 22 1 108.220 3.932960E+02 ; C-C-H, prebuilt c-c3-h1
|
||||
7 10 23 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
7 10 24 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
7 10 25 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
23 10 24 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
|
||||
23 10 25 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
|
||||
24 10 25 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
|
||||
7 11 26 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
7 11 27 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
7 11 28 1 109.800 3.874384E+02 ; C-C-H, prebuilt c3-c3-hc
|
||||
26 11 27 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
|
||||
26 11 28 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
|
||||
27 11 28 1 107.580 3.296992E+02 ; H-C-H, prebuilt hc-c3-hc
|
||||
1 12 5 1 123.050 6.209056E+02 ; O-C-N, prebuilt n-c-o
|
||||
1 12 9 1 123.200 5.640032E+02 ; O-C-C, prebuilt c3-c-o
|
||||
5 12 9 1 115.180 5.589824E+02 ; N-C-C, prebuilt c3-c-n
|
||||
5 13 14 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n
|
||||
5 13 15 1 120.190 5.681872E+02 ; N-C-C, prebuilt ca-ca-n
|
||||
14 13 15 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
|
||||
13 14 16 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
|
||||
13 14 32 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
|
||||
16 14 32 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
|
||||
13 15 17 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
|
||||
13 15 33 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
|
||||
17 15 33 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
|
||||
14 16 18 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
|
||||
14 16 34 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
|
||||
18 16 34 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
|
||||
15 17 18 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
|
||||
15 17 35 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
|
||||
18 17 35 1 119.880 4.033376E+02 ; C-C-H, prebuilt ca-ca-ha
|
||||
6 18 16 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no
|
||||
6 18 17 1 119.010 5.589824E+02 ; N-C-C, prebuilt ca-ca-no
|
||||
16 18 17 1 120.020 5.573088E+02 ; C-C-C, prebuilt ca-ca-ca
|
||||
|
||||
[ dihedrals ] ; propers
|
||||
; atom_i atom_j atom_k atom_l functype d0 (Deg.) k (kJ/mol/rad^2) ; Case of functype=2
|
||||
; atom_i atom_j atom_k atom_l functype phase (Deg.) kd (kJ/mol) pn ; Case of functype=9
|
||||
1 12 5 13 9 180.000 10.46000 2 ; O-C-N-C, prebuilt X-c-n-X
|
||||
1 12 5 31 9 180.000 10.46000 2 ; O-C-N-H, prebuilt hn-n-c-o
|
||||
1 12 5 31 9 0.000 8.36800 1 ; O-C-N-H, prebuilt hn-n-c-o
|
||||
1 12 9 4 9 180.000 0.00000 2 ; O-C-C-N, prebuilt X-c-c3-X
|
||||
1 12 9 8 9 180.000 0.00000 2 ; O-C-C-C, prebuilt X-c-c3-X
|
||||
1 12 9 22 9 0.000 3.34720 1 ; O-C-C-H, prebuilt h1-c3-c-o
|
||||
1 12 9 22 9 0.000 0.00000 2 ; O-C-C-H, prebuilt h1-c3-c-o
|
||||
1 12 9 22 9 180.000 0.33472 3 ; O-C-C-H, prebuilt h1-c3-c-o
|
||||
2 6 18 16 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X
|
||||
2 6 18 17 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X
|
||||
3 6 18 16 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X
|
||||
3 6 18 17 9 180.000 2.51040 2 ; O-N-C-C, prebuilt X-ca-no-X
|
||||
4 9 8 7 9 0.000 0.65084 3 ; N-C-C-C, prebuilt X-c3-c3-X
|
||||
4 9 8 20 9 0.000 0.65084 3 ; N-C-C-H, prebuilt X-c3-c3-X
|
||||
4 9 8 21 9 0.000 0.65084 3 ; N-C-C-H, prebuilt X-c3-c3-X
|
||||
4 9 12 5 9 180.000 0.00000 2 ; N-C-C-N, prebuilt X-c-c3-X
|
||||
5 12 9 8 9 0.000 0.41840 4 ; N-C-C-C, prebuilt c3-c3-c-n
|
||||
5 12 9 8 9 0.000 0.29288 2 ; N-C-C-C, prebuilt c3-c3-c-n
|
||||
5 12 9 22 9 180.000 0.00000 2 ; N-C-C-H, prebuilt X-c-c3-X
|
||||
5 13 14 16 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
|
||||
5 13 14 32 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X
|
||||
5 13 15 17 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
|
||||
5 13 15 33 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X
|
||||
6 18 16 14 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
|
||||
6 18 16 34 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X
|
||||
6 18 17 15 9 180.000 15.16700 2 ; N-C-C-C, prebuilt X-ca-ca-X
|
||||
6 18 17 35 9 180.000 15.16700 2 ; N-C-C-H, prebuilt X-ca-ca-X
|
||||
7 8 9 12 9 0.000 0.65084 3 ; C-C-C-C, prebuilt X-c3-c3-X
|
||||
7 8 9 22 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X
|
||||
8 7 10 23 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
8 7 10 24 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
8 7 10 25 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
8 7 11 26 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
8 7 11 27 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
8 7 11 28 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
8 9 4 29 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
|
||||
8 9 4 30 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
|
||||
9 8 7 10 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3
|
||||
9 8 7 10 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3
|
||||
9 8 7 10 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3
|
||||
9 8 7 11 9 0.000 0.75312 3 ; C-C-C-C, prebuilt c3-c3-c3-c3
|
||||
9 8 7 11 9 180.000 1.04600 2 ; C-C-C-C, prebuilt c3-c3-c3-c3
|
||||
9 8 7 11 9 180.000 0.83680 1 ; C-C-C-C, prebuilt c3-c3-c3-c3
|
||||
9 8 7 19 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
9 12 5 13 9 180.000 10.46000 2 ; C-C-N-C, prebuilt X-c-n-X
|
||||
9 12 5 31 9 180.000 10.46000 2 ; C-C-N-H, prebuilt X-c-n-X
|
||||
10 7 8 20 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
10 7 8 21 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
10 7 11 26 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
10 7 11 27 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
10 7 11 28 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
11 7 8 20 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
11 7 8 21 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
11 7 10 23 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
11 7 10 24 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
11 7 10 25 9 0.000 0.66944 3 ; C-C-C-H, prebuilt hc-c3-c3-c3
|
||||
12 5 13 14 9 180.000 1.88280 2 ; C-N-C-C, prebuilt X-ca-n-X
|
||||
12 5 13 15 9 180.000 1.88280 2 ; C-N-C-C, prebuilt X-ca-n-X
|
||||
12 9 4 29 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
|
||||
12 9 4 30 9 0.000 1.25520 3 ; C-C-N-H, prebuilt X-c3-n3-X
|
||||
12 9 8 20 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X
|
||||
12 9 8 21 9 0.000 0.65084 3 ; C-C-C-H, prebuilt X-c3-c3-X
|
||||
13 14 16 18 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
|
||||
13 14 16 34 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
|
||||
13 15 17 18 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
|
||||
13 15 17 35 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
|
||||
14 13 5 31 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X
|
||||
14 13 15 17 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
|
||||
14 13 15 33 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
|
||||
14 16 18 17 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
|
||||
15 13 5 31 9 180.000 1.88280 2 ; C-C-N-H, prebuilt X-ca-n-X
|
||||
15 13 14 16 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
|
||||
15 13 14 32 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
|
||||
15 17 18 16 9 180.000 15.16700 2 ; C-C-C-C, prebuilt X-ca-ca-X
|
||||
16 18 17 35 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
|
||||
17 18 16 34 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
|
||||
18 16 14 32 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
|
||||
18 17 15 33 9 180.000 15.16700 2 ; C-C-C-H, prebuilt X-ca-ca-X
|
||||
19 7 8 20 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc
|
||||
19 7 8 21 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc
|
||||
19 7 10 23 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc
|
||||
19 7 10 24 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc
|
||||
19 7 10 25 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc
|
||||
19 7 11 26 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc
|
||||
19 7 11 27 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc
|
||||
19 7 11 28 9 0.000 0.62760 3 ; H-C-C-H, prebuilt hc-c3-c3-hc
|
||||
20 8 9 22 9 0.000 0.65084 3 ; H-C-C-H, prebuilt X-c3-c3-X
|
||||
21 8 9 22 9 0.000 0.65084 3 ; H-C-C-H, prebuilt X-c3-c3-X
|
||||
22 9 4 29 9 0.000 1.25520 3 ; H-C-N-H, prebuilt X-c3-n3-X
|
||||
22 9 4 30 9 0.000 1.25520 3 ; H-C-N-H, prebuilt X-c3-n3-X
|
||||
32 14 16 34 9 180.000 15.16700 2 ; H-C-C-H, prebuilt X-ca-ca-X
|
||||
33 15 17 35 9 180.000 15.16700 2 ; H-C-C-H, prebuilt X-ca-ca-X
|
||||
|
||||
[ pairs ] ; Yielded based on rotatable dihedrals
|
||||
; atom_i atom_j functype
|
||||
1 13 1 ; O-C-N-C
|
||||
1 31 1 ; O-C-N-H
|
||||
1 4 1 ; O-C-C-N
|
||||
1 8 1 ; O-C-C-C
|
||||
1 22 1 ; O-C-C-H
|
||||
2 16 1 ; O-N-C-C
|
||||
2 17 1 ; O-N-C-C
|
||||
3 16 1 ; O-N-C-C
|
||||
3 17 1 ; O-N-C-C
|
||||
4 7 1 ; N-C-C-C
|
||||
4 20 1 ; N-C-C-H
|
||||
4 21 1 ; N-C-C-H
|
||||
4 5 1 ; N-C-C-N
|
||||
5 8 1 ; N-C-C-C
|
||||
5 22 1 ; N-C-C-H
|
||||
5 16 1 ; N-C-C-C
|
||||
5 32 1 ; N-C-C-H
|
||||
5 17 1 ; N-C-C-C
|
||||
5 33 1 ; N-C-C-H
|
||||
6 14 1 ; N-C-C-C
|
||||
6 34 1 ; N-C-C-H
|
||||
6 15 1 ; N-C-C-C
|
||||
6 35 1 ; N-C-C-H
|
||||
7 12 1 ; C-C-C-C
|
||||
7 22 1 ; C-C-C-H
|
||||
8 23 1 ; C-C-C-H
|
||||
8 24 1 ; C-C-C-H
|
||||
8 25 1 ; C-C-C-H
|
||||
8 26 1 ; C-C-C-H
|
||||
8 27 1 ; C-C-C-H
|
||||
8 28 1 ; C-C-C-H
|
||||
8 29 1 ; C-C-N-H
|
||||
8 30 1 ; C-C-N-H
|
||||
9 10 1 ; C-C-C-C
|
||||
9 11 1 ; C-C-C-C
|
||||
9 19 1 ; C-C-C-H
|
||||
9 13 1 ; C-C-N-C
|
||||
9 31 1 ; C-C-N-H
|
||||
10 20 1 ; C-C-C-H
|
||||
10 21 1 ; C-C-C-H
|
||||
10 26 1 ; C-C-C-H
|
||||
10 27 1 ; C-C-C-H
|
||||
10 28 1 ; C-C-C-H
|
||||
11 20 1 ; C-C-C-H
|
||||
11 21 1 ; C-C-C-H
|
||||
11 23 1 ; C-C-C-H
|
||||
11 24 1 ; C-C-C-H
|
||||
11 25 1 ; C-C-C-H
|
||||
12 14 1 ; C-N-C-C
|
||||
12 15 1 ; C-N-C-C
|
||||
12 29 1 ; C-C-N-H
|
||||
12 30 1 ; C-C-N-H
|
||||
12 20 1 ; C-C-C-H
|
||||
12 21 1 ; C-C-C-H
|
||||
13 18 1 ; C-C-C-C
|
||||
13 34 1 ; C-C-C-H
|
||||
13 35 1 ; C-C-C-H
|
||||
14 31 1 ; C-C-N-H
|
||||
14 17 1 ; C-C-C-C
|
||||
14 33 1 ; C-C-C-H
|
||||
15 31 1 ; C-C-N-H
|
||||
15 16 1 ; C-C-C-C
|
||||
15 32 1 ; C-C-C-H
|
||||
16 35 1 ; C-C-C-H
|
||||
17 34 1 ; C-C-C-H
|
||||
18 32 1 ; C-C-C-H
|
||||
18 33 1 ; C-C-C-H
|
||||
19 20 1 ; H-C-C-H
|
||||
19 21 1 ; H-C-C-H
|
||||
19 23 1 ; H-C-C-H
|
||||
19 24 1 ; H-C-C-H
|
||||
19 25 1 ; H-C-C-H
|
||||
19 26 1 ; H-C-C-H
|
||||
19 27 1 ; H-C-C-H
|
||||
19 28 1 ; H-C-C-H
|
||||
20 22 1 ; H-C-C-H
|
||||
21 22 1 ; H-C-C-H
|
||||
22 29 1 ; H-C-N-H
|
||||
22 30 1 ; H-C-N-H
|
||||
32 34 1 ; H-C-C-H
|
||||
33 35 1 ; H-C-C-H
|
||||
|
||||
[ dihedrals ] ; impropers
|
||||
; atom_i atom_j atom_k atom_l functype phase (Deg.) kd (kJ/mol) pn
|
||||
12 13 5 31 4 180.000 4.60240 2 ; C-C-N-H, prebuilt X-X-n-hn
|
||||
1 5 12 9 4 180.000 43.93200 2 ; O-N-C-C, prebuilt X-X-c-o
|
||||
5 14 13 15 4 180.000 4.60240 2 ; N-C-C-C, guess (same as GAFF X -X -ca-ha)
|
||||
13 16 14 32 4 180.000 4.60240 2 ; C-C-C-H, prebuilt X-X-ca-ha
|
||||
13 17 15 33 4 180.000 4.60240 2 ; C-C-C-H, prebuilt X-X-ca-ha
|
||||
14 18 16 34 4 180.000 4.60240 2 ; C-C-C-H, prebuilt X-X-ca-ha
|
||||
15 18 17 35 4 180.000 4.60240 2 ; C-C-C-H, prebuilt X-X-ca-ha
|
||||
6 16 18 17 4 180.000 4.60240 2 ; N-C-C-C, guess (same as GAFF X -X -ca-ha)
|
||||
@@ -1,80 +0,0 @@
|
||||
# created with PyMOL 3.0.0
|
||||
@<TRIPOS>MOLECULE
|
||||
UNK
|
||||
35 35 1
|
||||
SMALL
|
||||
USER_CHARGES
|
||||
@<TRIPOS>ATOM
|
||||
1 O -10.669 0.397 -9.796 O.2 1 UNK 0.000
|
||||
2 O -5.807 -5.276 -8.787 O.2 1 UNK 0.000
|
||||
3 O -6.714 -4.423 -6.979 O.2 1 UNK 0.000
|
||||
4 N -12.391 0.704 -12.159 N.3 1 UNK 0.000
|
||||
5 N -9.471 -0.846 -11.385 N.pl3 1 UNK 0.000
|
||||
6 N -6.575 -4.458 -8.226 N.pl3 1 UNK 0.000
|
||||
7 C -9.074 2.716 -12.046 C.3 1 UNK 0.000
|
||||
8 C -10.583 2.398 -12.007 C.3 1 UNK 0.000
|
||||
9 C -10.943 0.909 -12.141 C.3 1 UNK 0.000
|
||||
10 C -8.406 2.209 -13.324 C.3 1 UNK 0.000
|
||||
11 C -8.385 2.100 -10.825 C.3 1 UNK 0.000
|
||||
12 C -10.364 0.133 -10.956 C.2 1 UNK 0.000
|
||||
13 C -8.739 -1.758 -10.588 C.2 1 UNK 0.000
|
||||
14 C -7.890 -2.664 -11.201 C.2 1 UNK 0.000
|
||||
15 C -8.889 -1.725 -9.211 C.2 1 UNK 0.000
|
||||
16 C -7.170 -3.563 -10.414 C.2 1 UNK 0.000
|
||||
17 C -8.168 -2.624 -8.425 C.2 1 UNK 0.000
|
||||
18 C -7.309 -3.543 -9.026 C.2 1 UNK 0.000
|
||||
19 H -8.963 3.807 -11.998 H 1 UNK 0.000
|
||||
20 H -11.006 2.805 -11.078 H 1 UNK 0.000
|
||||
21 H -11.065 2.951 -12.825 H 1 UNK 0.000
|
||||
22 H -10.556 0.526 -13.090 H 1 UNK 0.000
|
||||
23 H -7.369 2.559 -13.373 H 1 UNK 0.000
|
||||
24 H -8.383 1.117 -13.384 H 1 UNK 0.000
|
||||
25 H -8.926 2.589 -14.210 H 1 UNK 0.000
|
||||
26 H -8.036 1.080 -10.971 H 1 UNK 0.000
|
||||
27 H -7.463 2.669 -10.641 H 1 UNK 0.000
|
||||
28 H -8.970 2.203 -9.907 H 1 UNK 0.000
|
||||
29 H -12.594 -0.278 -12.341 H 1 UNK 0.000
|
||||
30 H -12.801 1.228 -12.931 H 1 UNK 0.000
|
||||
31 H -9.311 -0.937 -12.386 H 1 UNK 0.000
|
||||
32 H -7.775 -2.687 -12.281 H 1 UNK 0.000
|
||||
33 H -9.533 -1.047 -8.672 H 1 UNK 0.000
|
||||
34 H -6.509 -4.265 -10.917 H 1 UNK 0.000
|
||||
35 H -8.301 -2.580 -7.347 H 1 UNK 0.000
|
||||
@<TRIPOS>BOND
|
||||
1 1 12 2
|
||||
2 2 6 1
|
||||
3 3 6 2
|
||||
4 4 9 1
|
||||
5 4 29 1
|
||||
6 4 30 1
|
||||
7 5 12 1
|
||||
8 5 13 1
|
||||
9 5 31 1
|
||||
10 6 18 1
|
||||
11 7 8 1
|
||||
12 7 10 1
|
||||
13 7 11 1
|
||||
14 7 19 1
|
||||
15 8 9 1
|
||||
16 8 20 1
|
||||
17 8 21 1
|
||||
18 9 12 1
|
||||
19 9 22 1
|
||||
20 10 23 1
|
||||
21 10 24 1
|
||||
22 10 25 1
|
||||
23 11 26 1
|
||||
24 11 27 1
|
||||
25 11 28 1
|
||||
26 13 14 2
|
||||
27 13 15 1
|
||||
28 14 16 1
|
||||
29 14 32 1
|
||||
30 15 17 2
|
||||
31 15 33 1
|
||||
32 16 18 2
|
||||
33 16 34 1
|
||||
34 17 18 1
|
||||
35 17 35 1
|
||||
@<TRIPOS>SUBSTRUCTURE
|
||||
1 UNK0 1 GROUP 1 **** UNK
|
||||
@@ -1,14 +0,0 @@
|
||||
; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-25
|
||||
|
||||
[ defaults ]
|
||||
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
|
||||
1 2 yes 0.5 0.8333
|
||||
|
||||
#include "unk.itp"
|
||||
|
||||
[ system ]
|
||||
unk
|
||||
|
||||
[ molecules ]
|
||||
; Molecule nmols
|
||||
unk 1
|
||||
Reference in New Issue
Block a user