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source: tests/regression/Atoms/Saturate/pre/cholesterol.pdb

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Candidate_v1.6.1

Last change on this file was c4abf2, checked in by Frederik Heber <heber@…>, 9 years ago
TEST: Added regression tests on saturating partially bonded atoms.
Property mode set to `100644`
File size: 11.8 KB

Line
1	REMARK created by molecuilder on Mon Sep 12 15:00:29 2016, time step 0
2	ATOM 1 C01 0non 01 13.068 4.685 8.414 0.00 0.00 C 0
3	ATOM 2 C02 0non 01 11.975 5.754 8.354 0.00 0.00 C 0
4	ATOM 3 C03 0non 01 12.194 6.668 7.119 0.00 0.00 C 0
5	ATOM 4 C04 0non 01 10.624 5.104 8.072 0.00 0.00 C 0
6	ATOM 5 C05 0non 01 12.056 6.648 9.577 0.00 0.00 C 0
7	ATOM 6 C06 0non 01 13.650 7.098 7.126 0.00 0.00 C 0
8	ATOM 7 C07 0non 01 11.782 5.741 5.969 0.00 0.00 C 0
9	ATOM 8 C08 0non 01 9.493 5.960 8.647 0.00 0.00 C 0
10	ATOM 9 C09 0non 01 10.514 5.039 6.528 0.00 0.00 C 0
11	ATOM 10 C10 0non 01 13.494 7.182 9.650 0.00 0.00 C 0
12	ATOM 11 C11 0non 01 13.874 7.948 8.389 0.00 0.00 C 0
13	ATOM 12 C12 0non 01 13.914 7.989 5.905 0.00 0.00 C 0
14	ATOM 13 C13 0non 01 9.475 7.319 7.945 0.00 0.00 C 0
15	ATOM 14 C14 0non 01 8.155 5.253 8.426 0.00 0.00 C 0
16	ATOM 15 C15 0non 01 15.345 8.336 8.478 0.00 0.00 C 0
17	ATOM 16 C16 0non 01 15.263 8.633 6.025 0.00 0.00 C 0
18	ATOM 17 C17 0non 01 8.320 8.161 8.492 0.00 0.00 C 0
19	ATOM 18 C18 0non 01 15.475 9.512 9.449 0.00 0.00 C 0
20	ATOM 19 C19 0non 01 15.898 8.760 7.144 0.00 0.00 C 0
21	ATOM 20 C20 0non 01 16.186 7.179 9.011 0.00 0.00 C 0
22	ATOM 21 C21 0non 01 8.301 9.520 7.789 0.00 0.00 C 0
23	ATOM 22 C22 0non 01 17.293 9.364 7.151 0.00 0.00 C 0
24	ATOM 23 C23 0non 01 17.614 7.279 8.476 0.00 0.00 C 0
25	ATOM 24 C24 0non 01 7.146 10.361 8.337 0.00 0.00 C 0
26	ATOM 25 C25 0non 01 18.046 8.733 8.331 0.00 0.00 C 0
27	ATOM 26 C26 0non 01 7.127 11.720 7.634 0.00 0.00 C 0
28	ATOM 27 C27 0non 01 5.823 9.637 8.083 0.00 0.00 C 0
29	ATOM 28 O01 0non 01 19.452 8.787 8.082 0.00 0.00 O 0
30	ATOM 29 H01 0non 01 12.905 4.048 9.284 0.00 0.00 H 0
31	ATOM 30 H02 0non 01 13.033 4.078 7.509 0.00 0.00 H 0
32	ATOM 31 H03 0non 01 14.043 5.165 8.492 0.00 0.00 H 0
33	ATOM 32 H04 0non 01 11.541 7.539 7.169 0.00 0.00 H 0
34	ATOM 33 H05 0non 01 10.591 4.101 8.497 0.00 0.00 H 0
35	ATOM 34 H06 0non 01 11.356 7.478 9.479 0.00 0.00 H 0
36	ATOM 35 H07 0non 01 11.828 6.072 10.474 0.00 0.00 H 0
37	ATOM 36 H08 0non 01 14.307 6.229 7.126 0.00 0.00 H 0
38	ATOM 37 H09 0non 01 11.541 6.318 5.076 0.00 0.00 H 0
39	ATOM 38 H10 0non 01 12.566 5.014 5.760 0.00 0.00 H 0
40	ATOM 39 H11 0non 01 9.656 6.106 9.715 0.00 0.00 H 0
41	ATOM 40 H12 0non 01 10.486 4.000 6.199 0.00 0.00 H 0
42	ATOM 41 H13 0non 01 9.618 5.562 6.194 0.00 0.00 H 0
43	ATOM 42 H14 0non 01 13.579 7.855 10.503 0.00 0.00 H 0
44	ATOM 43 H15 0non 01 14.177 6.344 9.792 0.00 0.00 H 0
45	ATOM 44 H16 0non 01 13.271 8.854 8.320 0.00 0.00 H 0
46	ATOM 45 H17 0non 01 13.882 7.382 5.000 0.00 0.00 H 0
47	ATOM 46 H18 0non 01 13.148 8.762 5.848 0.00 0.00 H 0
48	ATOM 47 H19 0non 01 10.418 7.835 8.126 0.00 0.00 H 0
49	ATOM 48 H20 0non 01 9.341 7.172 6.873 0.00 0.00 H 0
50	ATOM 49 H21 0non 01 7.363 5.809 8.930 0.00 0.00 H 0
51	ATOM 50 H22 0non 01 7.942 5.204 7.359 0.00 0.00 H 0
52	ATOM 51 H23 0non 01 8.206 4.244 8.834 0.00 0.00 H 0
53	ATOM 52 H24 0non 01 15.735 8.998 5.126 0.00 0.00 H 0
54	ATOM 53 H25 0non 01 7.377 7.645 8.311 0.00 0.00 H 0
55	ATOM 54 H26 0non 01 8.454 8.308 9.564 0.00 0.00 H 0
56	ATOM 55 H27 0non 01 15.357 9.154 10.471 0.00 0.00 H 0
57	ATOM 56 H28 0non 01 16.458 9.970 9.335 0.00 0.00 H 0
58	ATOM 57 H29 0non 01 14.703 10.250 9.231 0.00 0.00 H 0
59	ATOM 58 H30 0non 01 16.205 7.217 10.101 0.00 0.00 H 0
60	ATOM 59 H31 0non 01 15.745 6.235 8.692 0.00 0.00 H 0
61	ATOM 60 H32 0non 01 9.244 10.035 7.970 0.00 0.00 H 0
62	ATOM 61 H33 0non 01 8.167 9.373 6.718 0.00 0.00 H 0
63	ATOM 62 H34 0non 01 17.803 9.131 6.216 0.00 0.00 H 0
64	ATOM 63 H35 0non 01 17.230 10.444 7.284 0.00 0.00 H 0
65	ATOM 64 H36 0non 01 18.290 6.773 9.165 0.00 0.00 H 0
66	ATOM 65 H37 0non 01 17.665 6.790 7.503 0.00 0.00 H 0
67	ATOM 66 H38 0non 01 7.280 10.508 9.409 0.00 0.00 H 0
68	ATOM 67 H39 0non 01 17.817 9.283 9.244 0.00 0.00 H 0
69	ATOM 68 H40 0non 01 6.305 12.319 8.024 0.00 0.00 H 0
70	ATOM 69 H41 0non 01 8.070 12.236 7.815 0.00 0.00 H 0
71	ATOM 70 H42 0non 01 6.994 11.573 6.563 0.00 0.00 H 0
72	ATOM 71 H43 0non 01 5.836 8.669 8.583 0.00 0.00 H 0
73	ATOM 72 H44 0non 01 5.000 10.236 8.473 0.00 0.00 H 0
74	ATOM 73 H45 0non 01 5.689 9.490 7.011 0.00 0.00 H 0
75	ATOM 74 H46 0non 01 19.683 9.721 7.987 0.00 0.00 H 0
76	CONECT 1 30 29 2 31
77	CONECT 2 1 4 3 5
78	CONECT 3 2 7 32 6
79	CONECT 4 2 8 33 9
80	CONECT 5 2 34 35 10
81	CONECT 6 3 36 12 11
82	CONECT 7 3 9 37 38
83	CONECT 8 4 14 39 13
84	CONECT 9 4 7 41 40
85	CONECT 10 5 43 11 42
86	CONECT 11 6 10 44 15
87	CONECT 12 6 46 45 16
88	CONECT 13 8 48 17 47
89	CONECT 14 8 51 50 49
90	CONECT 15 11 20 19 18
91	CONECT 16 12 52 19
92	CONECT 17 13 53 21 54
93	CONECT 18 15 57 55 56
94	CONECT 19 15 16 22
95	CONECT 20 15 59 58 23
96	CONECT 21 17 61 24 60
97	CONECT 22 19 62 25 63
98	CONECT 23 20 65 25 64
99	CONECT 24 21 27 66 26
100	CONECT 25 22 23 67 28
101	CONECT 26 24 68 70 69
102	CONECT 27 24 71 73 72
103	CONECT 28 25 74
104	CONECT 29 1
105	CONECT 30 1
106	CONECT 31 1
107	CONECT 32 3
108	CONECT 33 4
109	CONECT 34 5
110	CONECT 35 5
111	CONECT 36 6
112	CONECT 37 7
113	CONECT 38 7
114	CONECT 39 8
115	CONECT 40 9
116	CONECT 41 9
117	CONECT 42 10
118	CONECT 43 10
119	CONECT 44 11
120	CONECT 45 12
121	CONECT 46 12
122	CONECT 47 13
123	CONECT 48 13
124	CONECT 49 14
125	CONECT 50 14
126	CONECT 51 14
127	CONECT 52 16
128	CONECT 53 17
129	CONECT 54 17
130	CONECT 55 18
131	CONECT 56 18
132	CONECT 57 18
133	CONECT 58 20
134	CONECT 59 20
135	CONECT 60 21
136	CONECT 61 21
137	CONECT 62 22
138	CONECT 63 22
139	CONECT 64 23
140	CONECT 65 23
141	CONECT 66 24
142	CONECT 67 25
143	CONECT 68 26
144	CONECT 69 26
145	CONECT 70 26
146	CONECT 71 27
147	CONECT 72 27
148	CONECT 73 27
149	CONECT 74 28
150	END

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