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
|
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
352 352 '(5S)-2-{[(1S)-1-(4-fluorophenyl)ethy' non-polymer 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_352
#
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
352 F18 F F 0.000 0.000 0.000 0.000
352 C5 C CR6 0.000 -1.318 0.252 0.159
352 C4 C CR16 0.000 -1.855 1.446 -0.293
352 H4 H H 0.000 -1.218 2.178 -0.775
352 C6 C CR16 0.000 -2.133 -0.683 0.774
352 H6 H H 0.000 -1.714 -1.617 1.129
352 C7 C CR16 0.000 -3.480 -0.424 0.937
352 H7 H H 0.000 -4.118 -1.156 1.418
352 C8 C CR6 0.000 -4.015 0.769 0.484
352 C3 C CR16 0.000 -3.202 1.703 -0.130
352 H3 H H 0.000 -3.622 2.637 -0.484
352 C10 C CH1 0.000 -5.485 1.050 0.661
352 H10 H H 0.000 -5.796 1.833 -0.044
352 C19 C CH3 0.000 -5.746 1.520 2.094
352 H19B H H 0.000 -6.779 1.717 2.220
352 H19A H H 0.000 -5.446 0.765 2.775
352 H19 H H 0.000 -5.193 2.404 2.283
352 N9 N NH1 0.000 -6.250 -0.173 0.402
352 HN9 H H 0.000 -5.815 -1.076 0.522
352 C11 C C 0.000 -7.551 -0.090 -0.001
352 N15 N N 0.000 -8.226 1.020 -0.184
352 C14 C C 0.000 -9.473 1.018 -0.577
352 O16 O O 0.000 -10.124 2.028 -0.762
352 C13 C CT 0.000 -10.018 -0.382 -0.772
352 S12 S S2 0.000 -8.583 -1.425 -0.345
352 C17 C CH3 0.000 -10.442 -0.608 -2.225
352 H17B H H 0.000 -9.621 -0.420 -2.867
352 H17A H H 0.000 -10.762 -1.611 -2.348
352 H17 H H 0.000 -11.237 0.048 -2.468
352 C1 C CT 0.000 -11.186 -0.648 0.180
352 C21 C CH3 0.000 -12.405 0.161 -0.269
352 H21B H H 0.000 -12.679 -0.127 -1.251
352 H21A H H 0.000 -13.214 -0.022 0.390
352 H21 H H 0.000 -12.169 1.193 -0.258
352 O20 O OH1 0.000 -11.506 -2.040 0.164
352 HO20 H H 0.000 -12.244 -2.207 0.766
352 C2 C CH3 0.000 -10.793 -0.231 1.599
352 H2B H H 0.000 -11.601 -0.414 2.259
352 H2A H H 0.000 -9.949 -0.790 1.912
352 H2 H H 0.000 -10.555 0.801 1.612
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
352 F18 n/a C5 START
352 C5 F18 C6 .
352 C4 C5 H4 .
352 H4 C4 . .
352 C6 C5 C7 .
352 H6 C6 . .
352 C7 C6 C8 .
352 H7 C7 . .
352 C8 C7 C10 .
352 C3 C8 H3 .
352 H3 C3 . .
352 C10 C8 N9 .
352 H10 C10 . .
352 C19 C10 H19 .
352 H19B C19 . .
352 H19A C19 . .
352 H19 C19 . .
352 N9 C10 C11 .
352 HN9 N9 . .
352 C11 N9 N15 .
352 N15 C11 C14 .
352 C14 N15 C13 .
352 O16 C14 . .
352 C13 C14 C1 .
352 S12 C13 . .
352 C17 C13 H17 .
352 H17B C17 . .
352 H17A C17 . .
352 H17 C17 . .
352 C1 C13 C2 .
352 C21 C1 H21 .
352 H21B C21 . .
352 H21A C21 . .
352 H21 C21 . .
352 O20 C1 HO20 .
352 HO20 O20 . .
352 C2 C1 H2 .
352 H2B C2 . .
352 H2A C2 . .
352 H2 C2 . END
352 C3 C4 . ADD
352 C11 S12 . 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
352 C2 C1 single 1.524 0.020
352 C1 C13 single 1.524 0.020
352 O20 C1 single 1.432 0.020
352 C21 C1 single 1.524 0.020
352 C3 C4 double 1.390 0.020
352 C3 C8 single 1.390 0.020
352 C4 C5 single 1.390 0.020
352 C6 C5 double 1.390 0.020
352 C5 F18 single 1.345 0.020
352 C7 C6 single 1.390 0.020
352 C8 C7 double 1.390 0.020
352 C10 C8 single 1.480 0.020
352 N9 C10 single 1.450 0.020
352 C11 N9 single 1.330 0.020
352 C19 C10 single 1.524 0.020
352 C11 S12 single 1.665 0.020
352 N15 C11 double 1.260 0.020
352 S12 C13 single 1.762 0.020
352 C13 C14 single 1.507 0.020
352 C17 C13 single 1.524 0.020
352 C14 N15 single 1.330 0.020
352 O16 C14 double 1.220 0.020
352 H2 C2 single 1.059 0.020
352 H2A C2 single 1.059 0.020
352 H2B C2 single 1.059 0.020
352 H3 C3 single 1.083 0.020
352 H4 C4 single 1.083 0.020
352 H6 C6 single 1.083 0.020
352 H7 C7 single 1.083 0.020
352 HN9 N9 single 1.010 0.020
352 H10 C10 single 1.099 0.020
352 H17 C17 single 1.059 0.020
352 H17A C17 single 1.059 0.020
352 H17B C17 single 1.059 0.020
352 H19 C19 single 1.059 0.020
352 H19A C19 single 1.059 0.020
352 H19B C19 single 1.059 0.020
352 HO20 O20 single 0.967 0.020
352 H21 C21 single 1.059 0.020
352 H21A C21 single 1.059 0.020
352 H21B C21 single 1.059 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
352 F18 C5 C4 120.000 3.000
352 F18 C5 C6 120.000 3.000
352 C4 C5 C6 120.000 3.000
352 C5 C4 H4 120.000 3.000
352 C5 C4 C3 120.000 3.000
352 H4 C4 C3 120.000 3.000
352 C5 C6 H6 120.000 3.000
352 C5 C6 C7 120.000 3.000
352 H6 C6 C7 120.000 3.000
352 C6 C7 H7 120.000 3.000
352 C6 C7 C8 120.000 3.000
352 H7 C7 C8 120.000 3.000
352 C7 C8 C3 120.000 3.000
352 C7 C8 C10 120.000 3.000
352 C3 C8 C10 120.000 3.000
352 C8 C3 H3 120.000 3.000
352 C8 C3 C4 120.000 3.000
352 H3 C3 C4 120.000 3.000
352 C8 C10 H10 109.470 3.000
352 C8 C10 C19 109.470 3.000
352 C8 C10 N9 109.470 3.000
352 H10 C10 C19 108.340 3.000
352 H10 C10 N9 108.550 3.000
352 C19 C10 N9 110.000 3.000
352 C10 C19 H19B 109.470 3.000
352 C10 C19 H19A 109.470 3.000
352 C10 C19 H19 109.470 3.000
352 H19B C19 H19A 109.470 3.000
352 H19B C19 H19 109.470 3.000
352 H19A C19 H19 109.470 3.000
352 C10 N9 HN9 118.500 3.000
352 C10 N9 C11 121.500 3.000
352 HN9 N9 C11 120.000 3.000
352 N9 C11 N15 120.000 3.000
352 N9 C11 S12 120.000 3.000
352 N15 C11 S12 120.000 3.000
352 C11 N15 C14 120.000 3.000
352 N15 C14 O16 123.000 3.000
352 N15 C14 C13 116.500 3.000
352 O16 C14 C13 120.500 3.000
352 C14 C13 S12 109.500 3.000
352 C14 C13 C17 109.470 3.000
352 C14 C13 C1 111.000 3.000
352 S12 C13 C17 109.500 3.000
352 S12 C13 C1 109.500 3.000
352 C17 C13 C1 111.000 3.000
352 C13 S12 C11 94.260 3.000
352 C13 C17 H17B 109.470 3.000
352 C13 C17 H17A 109.470 3.000
352 C13 C17 H17 109.470 3.000
352 H17B C17 H17A 109.470 3.000
352 H17B C17 H17 109.470 3.000
352 H17A C17 H17 109.470 3.000
352 C13 C1 C21 111.000 3.000
352 C13 C1 O20 109.470 3.000
352 C13 C1 C2 111.000 3.000
352 C21 C1 O20 109.470 3.000
352 C21 C1 C2 111.000 3.000
352 O20 C1 C2 109.470 3.000
352 C1 C21 H21B 109.470 3.000
352 C1 C21 H21A 109.470 3.000
352 C1 C21 H21 109.470 3.000
352 H21B C21 H21A 109.470 3.000
352 H21B C21 H21 109.470 3.000
352 H21A C21 H21 109.470 3.000
352 C1 O20 HO20 109.470 3.000
352 C1 C2 H2B 109.470 3.000
352 C1 C2 H2A 109.470 3.000
352 C1 C2 H2 109.470 3.000
352 H2B C2 H2A 109.470 3.000
352 H2B C2 H2 109.470 3.000
352 H2A C2 H2 109.470 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
352 CONST_1 F18 C5 C4 C3 180.000 0.000 0
352 CONST_2 F18 C5 C6 C7 180.000 0.000 0
352 CONST_3 C5 C6 C7 C8 0.000 0.000 0
352 CONST_4 C6 C7 C8 C10 180.000 0.000 0
352 CONST_5 C7 C8 C3 C4 0.000 0.000 0
352 CONST_6 C8 C3 C4 C5 0.000 0.000 0
352 var_1 C7 C8 C10 N9 -39.967 20.000 1
352 var_2 C8 C10 C19 H19 60.019 20.000 3
352 var_3 C8 C10 N9 C11 -154.984 20.000 3
352 CONST_7 C10 N9 C11 N15 0.000 0.000 0
352 var_4 N9 C11 S12 C13 180.000 20.000 1
352 CONST_8 N9 C11 N15 C14 180.000 0.000 0
352 CONST_9 C11 N15 C14 C13 0.000 0.000 0
352 var_5 N15 C14 C13 C1 120.000 20.000 1
352 var_6 C14 C13 S12 C11 0.000 20.000 1
352 var_7 C14 C13 C17 H17 -63.500 20.000 1
352 var_8 C14 C13 C1 C2 -48.684 20.000 1
352 var_9 C13 C1 C21 H21 -59.952 20.000 1
352 var_10 C13 C1 O20 HO20 179.969 20.000 1
352 var_11 C13 C1 C2 H2 59.968 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
352 chir_01 C1 C2 C13 O20 negativ
352 chir_02 C10 C8 N9 C19 negativ
352 chir_03 C13 C1 S12 C14 positiv
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
352 plan-1 C3 0.020
352 plan-1 C4 0.020
352 plan-1 C8 0.020
352 plan-1 H3 0.020
352 plan-1 C5 0.020
352 plan-1 C6 0.020
352 plan-1 C7 0.020
352 plan-1 H4 0.020
352 plan-1 F18 0.020
352 plan-1 H6 0.020
352 plan-1 H7 0.020
352 plan-1 C10 0.020
352 plan-2 N9 0.020
352 plan-2 C10 0.020
352 plan-2 C11 0.020
352 plan-2 HN9 0.020
352 plan-3 C11 0.020
352 plan-3 N9 0.020
352 plan-3 S12 0.020
352 plan-3 N15 0.020
352 plan-3 HN9 0.020
352 plan-4 C14 0.020
352 plan-4 C13 0.020
352 plan-4 N15 0.020
352 plan-4 O16 0.020
352 plan-5 N15 0.020
352 plan-5 C11 0.020
352 plan-5 C14 0.020
# ------------------------------------------------------
|
