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
|
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
SC9 SC9 '6-(2-fluorophenyl)-N-(pyridin-3-ylme' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC9
#
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
SC9 F24 F F 0.000 0.000 0.000 0.000
SC9 C19 C CR6 0.000 0.679 -1.149 0.212
SC9 C20 C CR16 0.000 2.058 -1.132 0.301
SC9 H20 H H 0.000 2.595 -0.197 0.200
SC9 C21 C CR16 0.000 2.752 -2.308 0.517
SC9 H21 H H 0.000 3.833 -2.291 0.585
SC9 C22 C CR16 0.000 2.074 -3.506 0.648
SC9 H22 H H 0.000 2.624 -4.424 0.814
SC9 C23 C CR16 0.000 0.696 -3.534 0.567
SC9 H23 H H 0.000 0.165 -4.472 0.678
SC9 C18 C CR6 0.000 -0.011 -2.355 0.343
SC9 C07 C CR6 0.000 -1.491 -2.380 0.249
SC9 C06 C CR16 0.000 -2.142 -3.573 0.262
SC9 H06 H H 0.000 -1.581 -4.496 0.342
SC9 N02 N NR56 0.000 -3.507 -3.606 0.176
SC9 N08 N NRD6 0.000 -2.168 -1.222 0.154
SC9 C09 C CR6 0.000 -3.482 -1.205 0.068
SC9 C03 C CR56 0.000 -4.202 -2.426 0.077
SC9 N04 N NRD5 0.000 -5.490 -2.715 0.009
SC9 C05 C CR15 0.000 -5.646 -4.039 0.060
SC9 H05 H H 0.000 -6.591 -4.566 0.025
SC9 C01 C CR15 0.000 -4.423 -4.612 0.164
SC9 H01 H H 0.000 -4.214 -5.673 0.227
SC9 N10 N NH1 0.000 -4.158 0.001 -0.031
SC9 HN10 H H 0.000 -5.165 0.011 -0.096
SC9 C11 C CH2 0.000 -3.410 1.261 -0.041
SC9 H111 H H 0.000 -2.725 1.270 -0.891
SC9 H112 H H 0.000 -2.839 1.352 0.885
SC9 C12 C CR6 0.000 -4.372 2.415 -0.156
SC9 C17 C CR16 0.000 -4.738 2.900 -1.398
SC9 H17 H H 0.000 -4.326 2.449 -2.292
SC9 N16 N NRD6 0.000 -5.583 3.906 -1.505
SC9 C15 C CR16 0.000 -6.102 4.494 -0.445
SC9 H15 H H 0.000 -6.789 5.321 -0.574
SC9 C14 C CR16 0.000 -5.778 4.066 0.829
SC9 H14 H H 0.000 -6.208 4.553 1.696
SC9 C13 C CR16 0.000 -4.896 3.007 0.983
SC9 H13 H H 0.000 -4.624 2.652 1.969
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
SC9 F24 n/a C19 START
SC9 C19 F24 C20 .
SC9 C20 C19 C21 .
SC9 H20 C20 . .
SC9 C21 C20 C22 .
SC9 H21 C21 . .
SC9 C22 C21 C23 .
SC9 H22 C22 . .
SC9 C23 C22 C18 .
SC9 H23 C23 . .
SC9 C18 C23 C07 .
SC9 C07 C18 N08 .
SC9 C06 C07 N02 .
SC9 H06 C06 . .
SC9 N02 C06 . .
SC9 N08 C07 C09 .
SC9 C09 N08 N10 .
SC9 C03 C09 N04 .
SC9 N04 C03 C05 .
SC9 C05 N04 C01 .
SC9 H05 C05 . .
SC9 C01 C05 H01 .
SC9 H01 C01 . .
SC9 N10 C09 C11 .
SC9 HN10 N10 . .
SC9 C11 N10 C12 .
SC9 H111 C11 . .
SC9 H112 C11 . .
SC9 C12 C11 C17 .
SC9 C17 C12 N16 .
SC9 H17 C17 . .
SC9 N16 C17 C15 .
SC9 C15 N16 C14 .
SC9 H15 C15 . .
SC9 C14 C15 C13 .
SC9 H14 C14 . .
SC9 C13 C14 H13 .
SC9 H13 C13 . END
SC9 C01 N02 . ADD
SC9 N02 C03 . ADD
SC9 C12 C13 . ADD
SC9 C18 C19 . 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
SC9 C01 C05 double 1.380 0.020
SC9 C01 N02 single 1.337 0.020
SC9 C05 N04 single 1.350 0.020
SC9 C19 F24 single 1.345 0.020
SC9 N02 C06 single 1.337 0.020
SC9 N02 C03 single 1.337 0.020
SC9 C06 C07 double 1.390 0.020
SC9 N04 C03 double 1.350 0.020
SC9 C20 C19 double 1.390 0.020
SC9 C18 C19 single 1.487 0.020
SC9 C03 C09 single 1.490 0.020
SC9 C07 C18 single 1.487 0.020
SC9 N08 C07 single 1.350 0.020
SC9 C21 C20 single 1.390 0.020
SC9 C18 C23 double 1.390 0.020
SC9 C09 N08 double 1.350 0.020
SC9 N10 C09 single 1.350 0.020
SC9 C22 C21 double 1.390 0.020
SC9 C23 C22 single 1.390 0.020
SC9 C11 N10 single 1.450 0.020
SC9 C14 C15 double 1.390 0.020
SC9 C15 N16 single 1.337 0.020
SC9 C13 C14 single 1.390 0.020
SC9 N16 C17 double 1.337 0.020
SC9 C12 C13 double 1.390 0.020
SC9 C17 C12 single 1.390 0.020
SC9 C12 C11 single 1.511 0.020
SC9 H01 C01 single 1.083 0.020
SC9 H05 C05 single 1.083 0.020
SC9 H06 C06 single 1.083 0.020
SC9 HN10 N10 single 1.010 0.020
SC9 H111 C11 single 1.092 0.020
SC9 H112 C11 single 1.092 0.020
SC9 H13 C13 single 1.083 0.020
SC9 H14 C14 single 1.083 0.020
SC9 H15 C15 single 1.083 0.020
SC9 H17 C17 single 1.083 0.020
SC9 H20 C20 single 1.083 0.020
SC9 H21 C21 single 1.083 0.020
SC9 H22 C22 single 1.083 0.020
SC9 H23 C23 single 1.083 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
SC9 F24 C19 C20 120.000 3.000
SC9 F24 C19 C18 120.000 3.000
SC9 C20 C19 C18 120.000 3.000
SC9 C19 C20 H20 120.000 3.000
SC9 C19 C20 C21 120.000 3.000
SC9 H20 C20 C21 120.000 3.000
SC9 C20 C21 H21 120.000 3.000
SC9 C20 C21 C22 120.000 3.000
SC9 H21 C21 C22 120.000 3.000
SC9 C21 C22 H22 120.000 3.000
SC9 C21 C22 C23 120.000 3.000
SC9 H22 C22 C23 120.000 3.000
SC9 C22 C23 H23 120.000 3.000
SC9 C22 C23 C18 120.000 3.000
SC9 H23 C23 C18 120.000 3.000
SC9 C23 C18 C07 120.000 3.000
SC9 C23 C18 C19 120.000 3.000
SC9 C07 C18 C19 120.000 3.000
SC9 C18 C07 C06 120.000 3.000
SC9 C18 C07 N08 120.000 3.000
SC9 C06 C07 N08 120.000 3.000
SC9 C07 C06 H06 120.000 3.000
SC9 C07 C06 N02 120.000 3.000
SC9 H06 C06 N02 120.000 3.000
SC9 C06 N02 C01 132.000 3.000
SC9 C06 N02 C03 120.000 3.000
SC9 C01 N02 C03 108.000 3.000
SC9 C07 N08 C09 120.000 3.000
SC9 N08 C09 C03 120.000 3.000
SC9 N08 C09 N10 120.000 3.000
SC9 C03 C09 N10 120.000 3.000
SC9 C09 C03 N04 132.000 3.000
SC9 C09 C03 N02 120.000 3.000
SC9 N04 C03 N02 108.000 3.000
SC9 C03 N04 C05 108.000 3.000
SC9 N04 C05 H05 126.000 3.000
SC9 N04 C05 C01 108.000 3.000
SC9 H05 C05 C01 126.000 3.000
SC9 C05 C01 H01 126.000 3.000
SC9 C05 C01 N02 108.000 3.000
SC9 H01 C01 N02 108.000 3.000
SC9 C09 N10 HN10 120.000 3.000
SC9 C09 N10 C11 120.000 3.000
SC9 HN10 N10 C11 118.500 3.000
SC9 N10 C11 H111 109.470 3.000
SC9 N10 C11 H112 109.470 3.000
SC9 N10 C11 C12 109.500 3.000
SC9 H111 C11 H112 107.900 3.000
SC9 H111 C11 C12 109.470 3.000
SC9 H112 C11 C12 109.470 3.000
SC9 C11 C12 C17 120.000 3.000
SC9 C11 C12 C13 120.000 3.000
SC9 C17 C12 C13 120.000 3.000
SC9 C12 C17 H17 120.000 3.000
SC9 C12 C17 N16 120.000 3.000
SC9 H17 C17 N16 120.000 3.000
SC9 C17 N16 C15 120.000 3.000
SC9 N16 C15 H15 120.000 3.000
SC9 N16 C15 C14 120.000 3.000
SC9 H15 C15 C14 120.000 3.000
SC9 C15 C14 H14 120.000 3.000
SC9 C15 C14 C13 120.000 3.000
SC9 H14 C14 C13 120.000 3.000
SC9 C14 C13 H13 120.000 3.000
SC9 C14 C13 C12 120.000 3.000
SC9 H13 C13 C12 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
SC9 CONST_1 F24 C19 C20 C21 180.000 0.000 0
SC9 CONST_2 C19 C20 C21 C22 0.000 0.000 0
SC9 CONST_3 C20 C21 C22 C23 0.000 0.000 0
SC9 CONST_4 C21 C22 C23 C18 0.000 0.000 0
SC9 CONST_5 C22 C23 C18 C07 180.000 0.000 0
SC9 CONST_6 C23 C18 C19 F24 180.000 0.000 0
SC9 CONST_7 C23 C18 C07 N08 180.000 0.000 0
SC9 CONST_8 C18 C07 C06 N02 180.000 0.000 0
SC9 CONST_9 C07 C06 N02 C01 180.000 0.000 0
SC9 CONST_10 C06 N02 C03 C09 0.000 0.000 0
SC9 CONST_11 C18 C07 N08 C09 180.000 0.000 0
SC9 CONST_12 C07 N08 C09 N10 180.000 0.000 0
SC9 CONST_13 N08 C09 C03 N04 180.000 0.000 0
SC9 CONST_14 C09 C03 N04 C05 180.000 0.000 0
SC9 CONST_15 C03 N04 C05 C01 0.000 0.000 0
SC9 CONST_16 N04 C05 C01 N02 0.000 0.000 0
SC9 CONST_17 C05 C01 N02 C06 180.000 0.000 0
SC9 var_1 N08 C09 N10 C11 0.036 20.000 1
SC9 var_2 C09 N10 C11 C12 179.996 20.000 3
SC9 var_3 N10 C11 C12 C17 -90.301 20.000 2
SC9 CONST_18 C11 C12 C13 C14 180.000 0.000 0
SC9 CONST_19 C11 C12 C17 N16 180.000 0.000 0
SC9 CONST_20 C12 C17 N16 C15 0.000 0.000 0
SC9 CONST_21 C17 N16 C15 C14 0.000 0.000 0
SC9 CONST_22 N16 C15 C14 C13 0.000 0.000 0
SC9 CONST_23 C15 C14 C13 C12 0.000 0.000 0
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
SC9 plan-1 C01 0.020
SC9 plan-1 N02 0.020
SC9 plan-1 C05 0.020
SC9 plan-1 H01 0.020
SC9 plan-1 N04 0.020
SC9 plan-1 C03 0.020
SC9 plan-1 C06 0.020
SC9 plan-1 C07 0.020
SC9 plan-1 N08 0.020
SC9 plan-1 C09 0.020
SC9 plan-1 H05 0.020
SC9 plan-1 H06 0.020
SC9 plan-1 C18 0.020
SC9 plan-1 N10 0.020
SC9 plan-1 HN10 0.020
SC9 plan-2 N10 0.020
SC9 plan-2 C09 0.020
SC9 plan-2 C11 0.020
SC9 plan-2 HN10 0.020
SC9 plan-3 C12 0.020
SC9 plan-3 C11 0.020
SC9 plan-3 C13 0.020
SC9 plan-3 C17 0.020
SC9 plan-3 C14 0.020
SC9 plan-3 C15 0.020
SC9 plan-3 N16 0.020
SC9 plan-3 H13 0.020
SC9 plan-3 H14 0.020
SC9 plan-3 H15 0.020
SC9 plan-3 H17 0.020
SC9 plan-4 C18 0.020
SC9 plan-4 C07 0.020
SC9 plan-4 C19 0.020
SC9 plan-4 C23 0.020
SC9 plan-4 C20 0.020
SC9 plan-4 C21 0.020
SC9 plan-4 C22 0.020
SC9 plan-4 F24 0.020
SC9 plan-4 H20 0.020
SC9 plan-4 H21 0.020
SC9 plan-4 H22 0.020
SC9 plan-4 H23 0.020
# ------------------------------------------------------
|
