1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
C85 C85 '4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOL' non-polymer 34 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C85
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
C85 O1 O O 0.000 0.000 0.000 0.000
C85 C8 C CR5 0.000 -1.039 -0.634 -0.006
C85 N2 N NR15 0.000 -1.059 -1.957 -0.015
C85 H3N1 H H 0.000 -0.173 -2.501 -0.012
C85 C9 C CR5 0.000 -2.272 -2.594 -0.028
C85 N3 N N 0.000 -2.475 -3.884 -0.045
C85 H3N2 H H 0.000 -1.730 -4.462 -0.047
C85 S1 S S2 0.000 -3.511 -1.328 -0.021
C85 C7 C CR5 0.000 -2.350 0.013 0.000
C85 C6 C C1 0.000 -2.620 1.351 0.014
C85 H6 H H 0.000 -1.812 2.063 0.025
C85 C1 C CR5 0.000 -3.959 1.801 0.013
C85 O2 O O2 0.000 -5.059 1.018 -0.001
C85 C2 C CR15 0.000 -4.373 3.120 0.021
C85 H2 H H 0.000 -3.737 3.997 0.032
C85 C3 C CR15 0.000 -5.770 3.105 0.012
C85 H3 H H 0.000 -6.424 3.969 0.013
C85 C4 C CR5 0.000 -6.157 1.795 0.001
C85 C13 C CR6 0.000 -7.552 1.311 -0.011
C85 C14 C CR16 0.000 -7.819 -0.060 -0.026
C85 H14 H H 0.000 -7.003 -0.772 -0.030
C85 C15 C CR16 0.000 -9.125 -0.505 -0.037
C85 H15 H H 0.000 -9.333 -1.568 -0.049
C85 C18 C CR16 0.000 -8.611 2.222 -0.006
C85 H18 H H 0.000 -8.411 3.287 0.010
C85 C17 C CR16 0.000 -9.911 1.763 -0.023
C85 H17 H H 0.000 -10.733 2.468 -0.029
C85 C16 C CR6 0.000 -10.169 0.403 -0.033
C85 S2 S ST 0.000 -11.833 -0.175 -0.046
C85 O4 O OS 0.000 -11.800 -1.481 -0.604
C85 O3 O OS 0.000 -12.619 0.881 -0.583
C85 N6 N NH2 0.000 -12.303 -0.352 1.531
C85 H6N2 H H 0.000 -13.239 -0.679 1.764
C85 H6N1 H H 0.000 -11.663 -0.136 2.294
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
C85 O1 n/a C8 START
C85 C8 O1 C7 .
C85 N2 C8 C9 .
C85 H3N1 N2 . .
C85 C9 N2 S1 .
C85 N3 C9 H3N2 .
C85 H3N2 N3 . .
C85 S1 C9 . .
C85 C7 C8 C6 .
C85 C6 C7 C1 .
C85 H6 C6 . .
C85 C1 C6 C2 .
C85 O2 C1 . .
C85 C2 C1 C3 .
C85 H2 C2 . .
C85 C3 C2 C4 .
C85 H3 C3 . .
C85 C4 C3 C13 .
C85 C13 C4 C18 .
C85 C14 C13 C15 .
C85 H14 C14 . .
C85 C15 C14 H15 .
C85 H15 C15 . .
C85 C18 C13 C17 .
C85 H18 C18 . .
C85 C17 C18 C16 .
C85 H17 C17 . .
C85 C16 C17 S2 .
C85 S2 C16 N6 .
C85 O4 S2 . .
C85 O3 S2 . .
C85 N6 S2 H6N1 .
C85 H6N2 N6 . .
C85 H6N1 N6 . END
C85 C16 C15 . ADD
C85 C4 O2 . ADD
C85 C7 S1 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
C85 O4 S2 double 1.436 0.020
C85 O3 S2 double 1.436 0.020
C85 N6 S2 single 1.600 0.020
C85 S2 C16 single 1.595 0.020
C85 C16 C15 double 1.390 0.020
C85 C15 C14 single 1.390 0.020
C85 C14 C13 double 1.390 0.020
C85 C18 C13 single 1.390 0.020
C85 C17 C18 double 1.390 0.020
C85 C16 C17 single 1.390 0.020
C85 C13 C4 single 1.490 0.020
C85 C4 O2 single 1.370 0.020
C85 C4 C3 double 1.387 0.020
C85 C3 C2 single 1.380 0.020
C85 O2 C1 single 1.370 0.020
C85 C2 C1 double 1.387 0.020
C85 C1 C6 single 1.483 0.020
C85 C6 C7 double 1.483 0.020
C85 C7 S1 single 1.745 0.020
C85 S1 C9 single 1.745 0.020
C85 N3 C9 double 1.365 0.020
C85 C9 N2 single 1.340 0.020
C85 C7 C8 single 1.490 0.020
C85 N2 C8 single 1.340 0.020
C85 C8 O1 double 1.285 0.020
C85 H6N1 N6 single 1.010 0.020
C85 H6N2 N6 single 1.010 0.020
C85 H17 C17 single 1.083 0.020
C85 H15 C15 single 1.083 0.020
C85 H18 C18 single 1.083 0.020
C85 H14 C14 single 1.083 0.020
C85 H3 C3 single 1.083 0.020
C85 H2 C2 single 1.083 0.020
C85 H6 C6 single 1.077 0.020
C85 H3N1 N2 single 1.040 0.020
C85 H3N2 N3 single 0.954 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
C85 O1 C8 N2 108.000 3.000
C85 O1 C8 C7 108.000 3.000
C85 N2 C8 C7 108.000 3.000
C85 C8 N2 H3N1 126.000 3.000
C85 C8 N2 C9 108.000 3.000
C85 H3N1 N2 C9 126.000 3.000
C85 N2 C9 N3 108.000 3.000
C85 N2 C9 S1 108.000 3.000
C85 N3 C9 S1 108.000 3.000
C85 C9 N3 H3N2 120.000 3.000
C85 C9 S1 C7 94.740 3.000
C85 C8 C7 C6 117.000 3.000
C85 C8 C7 S1 108.000 3.000
C85 C6 C7 S1 108.000 3.000
C85 C7 C6 H6 120.000 3.000
C85 C7 C6 C1 120.000 3.000
C85 H6 C6 C1 120.000 3.000
C85 C6 C1 O2 108.000 3.000
C85 C6 C1 C2 108.000 3.000
C85 O2 C1 C2 108.000 3.000
C85 C1 O2 C4 108.000 3.000
C85 C1 C2 H2 126.000 3.000
C85 C1 C2 C3 108.000 3.000
C85 H2 C2 C3 126.000 3.000
C85 C2 C3 H3 126.000 3.000
C85 C2 C3 C4 108.000 3.000
C85 H3 C3 C4 126.000 3.000
C85 C3 C4 C13 126.000 3.000
C85 C3 C4 O2 108.000 3.000
C85 C13 C4 O2 126.000 3.000
C85 C4 C13 C14 120.000 3.000
C85 C4 C13 C18 120.000 3.000
C85 C14 C13 C18 120.000 3.000
C85 C13 C14 H14 120.000 3.000
C85 C13 C14 C15 120.000 3.000
C85 H14 C14 C15 120.000 3.000
C85 C14 C15 H15 120.000 3.000
C85 C14 C15 C16 120.000 3.000
C85 H15 C15 C16 120.000 3.000
C85 C13 C18 H18 120.000 3.000
C85 C13 C18 C17 120.000 3.000
C85 H18 C18 C17 120.000 3.000
C85 C18 C17 H17 120.000 3.000
C85 C18 C17 C16 120.000 3.000
C85 H17 C17 C16 120.000 3.000
C85 C17 C16 S2 120.000 3.000
C85 C17 C16 C15 120.000 3.000
C85 S2 C16 C15 120.000 3.000
C85 C16 S2 O4 109.500 3.000
C85 C16 S2 O3 109.500 3.000
C85 C16 S2 N6 109.500 3.000
C85 O4 S2 O3 109.500 3.000
C85 O4 S2 N6 109.500 3.000
C85 O3 S2 N6 109.500 3.000
C85 S2 N6 H6N2 120.000 3.000
C85 S2 N6 H6N1 120.000 3.000
C85 H6N2 N6 H6N1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
C85 CONST_1 O1 C8 N2 C9 180.000 0.000 0
C85 CONST_2 C8 N2 C9 S1 0.000 0.000 0
C85 CONST_3 N2 C9 N3 H3N2 0.080 0.000 0
C85 CONST_4 N2 C9 S1 C7 0.000 0.000 0
C85 CONST_5 O1 C8 C7 C6 0.000 0.000 0
C85 CONST_6 C8 C7 S1 C9 0.000 0.000 0
C85 CONST_7 C8 C7 C6 C1 179.718 0.000 0
C85 var_1 C7 C6 C1 C2 -179.777 20.000 1
C85 CONST_8 C6 C1 O2 C4 180.000 0.000 0
C85 CONST_9 C6 C1 C2 C3 180.000 0.000 0
C85 CONST_10 C1 C2 C3 C4 0.000 0.000 0
C85 CONST_11 C2 C3 C4 C13 180.000 0.000 0
C85 CONST_12 C3 C4 O2 C1 0.000 0.000 0
C85 var_2 C3 C4 C13 C18 -0.292 20.000 1
C85 CONST_13 C4 C13 C14 C15 180.000 0.000 0
C85 CONST_14 C13 C14 C15 C16 0.000 0.000 0
C85 CONST_15 C4 C13 C18 C17 180.000 0.000 0
C85 CONST_16 C13 C18 C17 C16 0.000 0.000 0
C85 CONST_17 C18 C17 C16 S2 180.000 0.000 0
C85 CONST_18 C17 C16 C15 C14 0.000 0.000 0
C85 var_3 C17 C16 S2 N6 -90.300 20.000 1
C85 var_4 C16 S2 N6 H6N1 0.016 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
C85 chir_01 S2 O4 O3 N6 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
C85 plan-1 N6 0.020
C85 plan-1 S2 0.020
C85 plan-1 H6N1 0.020
C85 plan-1 H6N2 0.020
C85 plan-2 C16 0.020
C85 plan-2 S2 0.020
C85 plan-2 C15 0.020
C85 plan-2 C17 0.020
C85 plan-2 C14 0.020
C85 plan-2 C13 0.020
C85 plan-2 C18 0.020
C85 plan-2 H15 0.020
C85 plan-2 H14 0.020
C85 plan-2 C4 0.020
C85 plan-2 H18 0.020
C85 plan-2 H17 0.020
C85 plan-3 C4 0.020
C85 plan-3 C13 0.020
C85 plan-3 O2 0.020
C85 plan-3 C3 0.020
C85 plan-3 C2 0.020
C85 plan-3 C1 0.020
C85 plan-3 H3 0.020
C85 plan-3 H2 0.020
C85 plan-3 C6 0.020
C85 plan-3 H6 0.020
C85 plan-4 C6 0.020
C85 plan-4 C1 0.020
C85 plan-4 C7 0.020
C85 plan-4 H6 0.020
C85 plan-4 S1 0.020
C85 plan-4 C8 0.020
C85 plan-4 C9 0.020
C85 plan-4 N2 0.020
C85 plan-4 N3 0.020
C85 plan-4 H3N2 0.020
C85 plan-4 H3N1 0.020
C85 plan-4 O1 0.020
# ------------------------------------------------------
|
