Ticket #3706: new1_1.pdbqt

File new1_1.pdbqt, 2.1 KB (added by andrew.guy@…, 5 years ago)

Added by email2trac

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1REMARK 4 active torsions:
2REMARK status: ('A' for Active; 'I' for Inactive)
3REMARK 1 A between atoms: C_1 and C_14
4REMARK 2 A between atoms: C_1 and O_12
5REMARK 3 A between atoms: C_14 and C_15
6REMARK 4 A between atoms: C_15 and C_17
7ROOT
8ATOM 1 C UNL 1 -1.882 0.961 0.007 0.00 0.00 0.186 A
9ATOM 2 C UNL 1 -2.457 -0.494 -0.038 0.00 0.00 0.263 A
10ATOM 3 N UNL 1 -1.373 -1.362 0.048 0.00 0.00 -0.323 N
11ATOM 4 C UNL 1 -0.399 0.708 0.048 0.00 0.00 0.026 A
12ATOM 5 C UNL 1 -0.170 -0.670 0.061 0.00 0.00 0.057 A
13ATOM 6 O UNL 1 -3.633 -0.825 -0.072 0.00 0.00 -0.269 OA
14ATOM 7 C UNL 1 0.661 1.598 0.042 0.00 0.00 -0.000 A
15ATOM 8 C UNL 1 1.099 -1.209 0.056 0.00 0.00 0.017 A
16ATOM 9 C UNL 1 1.957 1.073 0.036 0.00 0.00 -0.000 A
17ATOM 10 C UNL 1 2.173 -0.317 0.040 0.00 0.00 0.002 A
18ATOM 11 H UNL 1 -1.474 -2.363 0.002 0.00 0.00 0.169 HD
19ENDROOT
20BRANCH 1 12
21ATOM 12 C UNL 1 -2.399 1.802 -1.151 0.00 0.00 0.110 C
22BRANCH 12 13
23ATOM 13 C UNL 1 -2.071 1.272 -2.534 0.00 0.00 0.176 C
24ATOM 14 O UNL 1 -1.393 0.265 -2.724 0.00 0.00 -0.291 OA
25BRANCH 13 15
26ATOM 15 C UNL 1 -2.614 2.006 -3.711 0.00 0.00 0.035 A
27ATOM 16 C UNL 1 -3.423 3.142 -3.571 0.00 0.00 0.003 A
28ATOM 17 C UNL 1 -3.985 3.743 -4.699 0.00 0.00 0.000 A
29ATOM 18 C UNL 1 -3.731 3.223 -5.967 0.00 0.00 0.000 A
30ATOM 19 C UNL 1 -2.893 2.121 -6.117 0.00 0.00 0.000 A
31ATOM 20 C UNL 1 -2.336 1.512 -4.992 0.00 0.00 0.003 A
32ENDBRANCH 13 15
33ENDBRANCH 12 13
34ENDBRANCH 1 12
35BRANCH 1 21
36ATOM 21 O UNL 1 -2.263 1.624 1.216 0.00 0.00 -0.374 OA
37ATOM 22 H UNL 1 -1.941 1.068 1.949 0.00 0.00 0.211 HD
38ENDBRANCH 1 21
39TORSDOF 4