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
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
|
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
ZST ZST '"3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROME' non-polymer 40 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZST
#
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
ZST F3 F F 0.000 0.000 0.000 0.000
ZST C19 C CT 0.000 -0.708 1.167 -0.304
ZST F1 F F 0.000 0.111 2.031 -1.038
ZST F2 F F 0.000 -1.104 1.795 0.882
ZST C15 C CR6 0.000 -1.928 0.818 -1.117
ZST C16 C CR16 0.000 -2.862 -0.017 -0.589
ZST H16 H H 0.000 -2.718 -0.419 0.406
ZST C12 C CR56 0.000 -4.017 -0.365 -1.322
ZST N3 N NRD5 0.000 -5.044 -1.164 -0.965
ZST C14 C CR16 0.000 -2.068 1.356 -2.388
ZST H14 H H 0.000 -1.310 2.018 -2.788
ZST C13 C CR16 0.000 -3.185 1.039 -3.140
ZST H13 H H 0.000 -3.309 1.451 -4.134
ZST C11 C CR56 0.000 -4.135 0.198 -2.614
ZST S1 S S2 0.000 -5.679 -0.475 -3.174
ZST C10 C CR5 0.000 -6.052 -1.403 -1.754
ZST C9 C CH2 0.000 -7.257 -2.270 -1.496
ZST H91 H H 0.000 -6.980 -3.086 -0.825
ZST H92 H H 0.000 -7.617 -2.683 -2.440
ZST N1 N NR6 0.000 -8.313 -1.465 -0.879
ZST C1 C CR6 0.000 -8.367 -1.370 0.466
ZST O1 O O 0.000 -7.547 -1.944 1.161
ZST N2 N NRD6 0.000 -9.239 -0.818 -1.697
ZST C4 C CR6 0.000 -10.204 -0.088 -1.223
ZST C17 C CH2 0.000 -11.171 0.585 -2.164
ZST H171 H H 0.000 -11.127 1.666 -2.018
ZST H172 H H 0.000 -12.183 0.231 -1.958
ZST C18 C C 0.000 -10.800 0.253 -3.587
ZST O3 O OC -0.500 -11.478 0.712 -4.533
ZST O2 O OC -0.500 -9.815 -0.482 -3.822
ZST C3 C CR66 0.000 -10.349 0.087 0.221
ZST C8 C CR16 0.000 -11.376 0.857 0.771
ZST H8 H H 0.000 -12.093 1.350 0.125
ZST C7 C CR16 0.000 -11.473 0.985 2.128
ZST H7 H H 0.000 -12.267 1.586 2.553
ZST C6 C CR16 0.000 -10.567 0.353 2.971
ZST H6 H H 0.000 -10.662 0.468 4.043
ZST C5 C CR16 0.000 -9.548 -0.417 2.457
ZST H5 H H 0.000 -8.845 -0.906 3.119
ZST C2 C CR66 0.000 -9.430 -0.562 1.075
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
ZST F3 n/a C19 START
ZST C19 F3 C15 .
ZST F1 C19 . .
ZST F2 C19 . .
ZST C15 C19 C14 .
ZST C16 C15 C12 .
ZST H16 C16 . .
ZST C12 C16 N3 .
ZST N3 C12 . .
ZST C14 C15 C13 .
ZST H14 C14 . .
ZST C13 C14 C11 .
ZST H13 C13 . .
ZST C11 C13 S1 .
ZST S1 C11 C10 .
ZST C10 S1 C9 .
ZST C9 C10 N1 .
ZST H91 C9 . .
ZST H92 C9 . .
ZST N1 C9 N2 .
ZST C1 N1 O1 .
ZST O1 C1 . .
ZST N2 N1 C4 .
ZST C4 N2 C3 .
ZST C17 C4 C18 .
ZST H171 C17 . .
ZST H172 C17 . .
ZST C18 C17 O2 .
ZST O3 C18 . .
ZST O2 C18 . .
ZST C3 C4 C8 .
ZST C8 C3 C7 .
ZST H8 C8 . .
ZST C7 C8 C6 .
ZST H7 C7 . .
ZST C6 C7 C5 .
ZST H6 C6 . .
ZST C5 C6 C2 .
ZST H5 C5 . .
ZST C2 C5 . END
ZST C1 C2 . ADD
ZST C2 C3 . ADD
ZST C10 N3 . ADD
ZST C11 C12 . 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
ZST O1 C1 double 1.250 0.020
ZST C1 C2 single 1.490 0.020
ZST C1 N1 single 1.410 0.020
ZST C2 C3 double 1.490 0.020
ZST C2 C5 single 1.390 0.020
ZST C3 C4 single 1.490 0.020
ZST C8 C3 single 1.390 0.020
ZST C4 N2 double 1.350 0.020
ZST C17 C4 single 1.511 0.020
ZST C5 C6 double 1.390 0.020
ZST H5 C5 single 1.083 0.020
ZST C6 C7 single 1.390 0.020
ZST H6 C6 single 1.083 0.020
ZST C7 C8 double 1.390 0.020
ZST H7 C7 single 1.083 0.020
ZST H8 C8 single 1.083 0.020
ZST N2 N1 single 1.400 0.020
ZST N1 C9 single 1.465 0.020
ZST C9 C10 single 1.510 0.020
ZST H91 C9 single 1.092 0.020
ZST H92 C9 single 1.092 0.020
ZST C10 N3 double 1.350 0.020
ZST C10 S1 single 1.745 0.020
ZST C11 C12 double 1.490 0.020
ZST C11 C13 single 1.390 0.020
ZST S1 C11 single 1.695 0.020
ZST C12 C16 single 1.390 0.020
ZST N3 C12 single 1.350 0.020
ZST C13 C14 double 1.390 0.020
ZST H13 C13 single 1.083 0.020
ZST C14 C15 single 1.390 0.020
ZST H14 C14 single 1.083 0.020
ZST C16 C15 double 1.390 0.020
ZST C15 C19 single 1.500 0.020
ZST H16 C16 single 1.083 0.020
ZST C18 C17 single 1.510 0.020
ZST H171 C17 single 1.092 0.020
ZST H172 C17 single 1.092 0.020
ZST O2 C18 deloc 1.250 0.020
ZST O3 C18 deloc 1.250 0.020
ZST F1 C19 single 1.320 0.020
ZST F2 C19 single 1.320 0.020
ZST C19 F3 single 1.320 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
ZST F3 C19 F1 109.470 3.000
ZST F3 C19 F2 109.470 3.000
ZST F3 C19 C15 109.470 3.000
ZST F1 C19 F2 109.470 3.000
ZST F1 C19 C15 109.470 3.000
ZST F2 C19 C15 109.470 3.000
ZST C19 C15 C16 120.000 3.000
ZST C19 C15 C14 120.000 3.000
ZST C16 C15 C14 120.000 3.000
ZST C15 C16 H16 120.000 3.000
ZST C15 C16 C12 120.000 3.000
ZST H16 C16 C12 120.000 3.000
ZST C16 C12 N3 132.000 3.000
ZST C16 C12 C11 120.000 3.000
ZST N3 C12 C11 108.000 3.000
ZST C12 N3 C10 108.000 3.000
ZST C15 C14 H14 120.000 3.000
ZST C15 C14 C13 120.000 3.000
ZST H14 C14 C13 120.000 3.000
ZST C14 C13 H13 120.000 3.000
ZST C14 C13 C11 120.000 3.000
ZST H13 C13 C11 120.000 3.000
ZST C13 C11 S1 120.000 3.000
ZST C13 C11 C12 120.000 3.000
ZST S1 C11 C12 120.000 3.000
ZST C11 S1 C10 97.571 3.000
ZST S1 C10 C9 108.000 3.000
ZST S1 C10 N3 108.000 3.000
ZST C9 C10 N3 126.000 3.000
ZST C10 C9 H91 109.470 3.000
ZST C10 C9 H92 109.470 3.000
ZST C10 C9 N1 109.500 3.000
ZST H91 C9 H92 107.900 3.000
ZST H91 C9 N1 109.470 3.000
ZST H92 C9 N1 109.470 3.000
ZST C9 N1 C1 120.000 3.000
ZST C9 N1 N2 120.000 3.000
ZST C1 N1 N2 120.000 3.000
ZST N1 C1 O1 120.000 3.000
ZST N1 C1 C2 120.000 3.000
ZST O1 C1 C2 120.000 3.000
ZST N1 N2 C4 120.000 3.000
ZST N2 C4 C17 120.000 3.000
ZST N2 C4 C3 120.000 3.000
ZST C17 C4 C3 120.000 3.000
ZST C4 C17 H171 109.470 3.000
ZST C4 C17 H172 109.470 3.000
ZST C4 C17 C18 109.470 3.000
ZST H171 C17 H172 107.900 3.000
ZST H171 C17 C18 109.470 3.000
ZST H172 C17 C18 109.470 3.000
ZST C17 C18 O3 118.500 3.000
ZST C17 C18 O2 118.500 3.000
ZST O3 C18 O2 123.000 3.000
ZST C4 C3 C8 120.000 3.000
ZST C4 C3 C2 120.000 3.000
ZST C8 C3 C2 120.000 3.000
ZST C3 C8 H8 120.000 3.000
ZST C3 C8 C7 120.000 3.000
ZST H8 C8 C7 120.000 3.000
ZST C8 C7 H7 120.000 3.000
ZST C8 C7 C6 120.000 3.000
ZST H7 C7 C6 120.000 3.000
ZST C7 C6 H6 120.000 3.000
ZST C7 C6 C5 120.000 3.000
ZST H6 C6 C5 120.000 3.000
ZST C6 C5 H5 120.000 3.000
ZST C6 C5 C2 120.000 3.000
ZST H5 C5 C2 120.000 3.000
ZST C5 C2 C1 120.000 3.000
ZST C5 C2 C3 120.000 3.000
ZST C1 C2 C3 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
ZST var_1 F3 C19 C15 C14 -119.985 20.000 1
ZST CONST_1 C19 C15 C16 C12 180.000 0.000 0
ZST CONST_2 C15 C16 C12 N3 180.000 0.000 0
ZST CONST_3 C16 C12 N3 C10 180.000 0.000 0
ZST CONST_4 C19 C15 C14 C13 180.000 0.000 0
ZST CONST_5 C15 C14 C13 C11 0.000 0.000 0
ZST CONST_6 C14 C13 C11 S1 180.000 0.000 0
ZST CONST_7 C13 C11 C12 C16 0.000 0.000 0
ZST CONST_8 C13 C11 S1 C10 180.000 0.000 0
ZST CONST_9 C11 S1 C10 C9 180.000 0.000 0
ZST CONST_10 S1 C10 N3 C12 0.000 0.000 0
ZST var_2 S1 C10 C9 N1 -89.972 20.000 2
ZST var_3 C10 C9 N1 N2 90.050 20.000 1
ZST CONST_11 C9 N1 C1 O1 0.000 0.000 0
ZST CONST_12 N1 C1 C2 C5 180.000 0.000 0
ZST CONST_13 C9 N1 N2 C4 180.000 0.000 0
ZST CONST_14 N1 N2 C4 C3 0.000 0.000 0
ZST var_4 N2 C4 C17 C18 -0.010 20.000 2
ZST var_5 C4 C17 C18 O2 0.017 20.000 3
ZST CONST_15 N2 C4 C3 C8 180.000 0.000 0
ZST CONST_16 C4 C3 C8 C7 180.000 0.000 0
ZST CONST_17 C3 C8 C7 C6 0.000 0.000 0
ZST CONST_18 C8 C7 C6 C5 0.000 0.000 0
ZST CONST_19 C7 C6 C5 C2 0.000 0.000 0
ZST CONST_20 C6 C5 C2 C1 180.000 0.000 0
ZST CONST_21 C5 C2 C3 C4 180.000 0.000 0
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
ZST chir_01 C19 C15 F1 F2 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
ZST plan-1 C1 0.020
ZST plan-1 O1 0.020
ZST plan-1 C2 0.020
ZST plan-1 N1 0.020
ZST plan-1 C4 0.020
ZST plan-1 N2 0.020
ZST plan-1 C3 0.020
ZST plan-1 C5 0.020
ZST plan-1 C6 0.020
ZST plan-1 C7 0.020
ZST plan-1 C8 0.020
ZST plan-1 C17 0.020
ZST plan-1 H5 0.020
ZST plan-1 H6 0.020
ZST plan-1 H7 0.020
ZST plan-1 H8 0.020
ZST plan-1 C9 0.020
ZST plan-2 C10 0.020
ZST plan-2 C9 0.020
ZST plan-2 N3 0.020
ZST plan-2 S1 0.020
ZST plan-2 C12 0.020
ZST plan-2 C11 0.020
ZST plan-2 C13 0.020
ZST plan-2 C14 0.020
ZST plan-2 C15 0.020
ZST plan-2 C16 0.020
ZST plan-2 H13 0.020
ZST plan-2 H14 0.020
ZST plan-2 C19 0.020
ZST plan-2 H16 0.020
ZST plan-3 C18 0.020
ZST plan-3 C17 0.020
ZST plan-3 O2 0.020
ZST plan-3 O3 0.020
# ------------------------------------------------------
|
