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
|
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
MB9 MB9 '"(4R)-7-chloro-9-methyl-1-oxo-1,2,4,' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MB9
#
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
MB9 N1B N NS 0.000 0.000 0.000 0.000
MB9 C1E C CSP 0.000 -1.082 -0.342 0.057
MB9 C1U C CH1 0.000 -2.484 -0.786 0.129
MB9 H1U H H 0.000 -2.982 -0.293 0.976
MB9 C1W C CT 0.000 -3.205 -0.423 -1.173
MB9 C1L C CH2 0.000 -4.717 -0.563 -0.961
MB9 H1L H H 0.000 -5.028 0.065 -0.123
MB9 H1LA H H 0.000 -4.961 -1.605 -0.744
MB9 C1J C CH2 0.000 -5.447 -0.121 -2.231
MB9 H1J H H 0.000 -6.524 -0.212 -2.080
MB9 H1JA H H 0.000 -5.142 -0.758 -3.064
MB9 N1M N NH1 0.000 -5.109 1.277 -2.532
MB9 HN1M H H 0.000 -5.779 2.032 -2.564
MB9 C1I C CH2 0.000 -3.669 1.433 -2.779
MB9 H1IA H H 0.000 -3.454 2.474 -3.029
MB9 H1I H H 0.000 -3.373 0.792 -3.612
MB9 C1K C CH2 0.000 -2.889 1.036 -1.524
MB9 H1KA H H 0.000 -1.819 1.144 -1.710
MB9 H1K H H 0.000 -3.180 1.683 -0.694
MB9 C1R C CR5 0.000 -2.531 -2.281 0.316
MB9 C1Q C CR5 0.000 -2.575 -3.138 -0.757
MB9 C1O C C 0.000 -2.596 -2.611 -2.132
MB9 O1C O O 0.000 -2.442 -3.340 -3.093
MB9 N1N N NH1 0.000 -2.793 -1.282 -2.281
MB9 HN1N H H 0.000 -2.650 -0.868 -3.191
MB9 C1S C CR56 0.000 -2.529 -3.055 1.474
MB9 C1T C CR56 0.000 -2.553 -4.416 1.060
MB9 N1V N NR5 0.000 -2.572 -4.434 -0.305
MB9 C1A C CH3 0.000 -2.586 -5.633 -1.146
MB9 H1AB H H 0.000 -3.080 -6.414 -0.631
MB9 H1AA H H 0.000 -3.097 -5.421 -2.047
MB9 H1A H H 0.000 -1.591 -5.920 -1.359
MB9 C1G C CR16 0.000 -2.507 -2.719 2.837
MB9 H1G H H 0.000 -2.491 -1.687 3.164
MB9 C1F C CR16 0.000 -2.507 -3.754 3.736
MB9 H1F H H 0.000 -2.490 -3.528 4.795
MB9 C1P C CR6 0.000 -2.530 -5.082 3.334
MB9 CL1D CL CL 0.000 -2.528 -6.326 4.544
MB9 C1H C CR16 0.000 -2.552 -5.447 1.998
MB9 H1H H H 0.000 -2.568 -6.487 1.695
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
MB9 N1B n/a C1E START
MB9 C1E N1B C1U .
MB9 C1U C1E C1R .
MB9 H1U C1U . .
MB9 C1W C1U C1K .
MB9 C1L C1W C1J .
MB9 H1L C1L . .
MB9 H1LA C1L . .
MB9 C1J C1L N1M .
MB9 H1J C1J . .
MB9 H1JA C1J . .
MB9 N1M C1J C1I .
MB9 HN1M N1M . .
MB9 C1I N1M H1I .
MB9 H1IA C1I . .
MB9 H1I C1I . .
MB9 C1K C1W H1K .
MB9 H1KA C1K . .
MB9 H1K C1K . .
MB9 C1R C1U C1S .
MB9 C1Q C1R C1O .
MB9 C1O C1Q N1N .
MB9 O1C C1O . .
MB9 N1N C1O HN1N .
MB9 HN1N N1N . .
MB9 C1S C1R C1G .
MB9 C1T C1S N1V .
MB9 N1V C1T C1A .
MB9 C1A N1V H1A .
MB9 H1AB C1A . .
MB9 H1AA C1A . .
MB9 H1A C1A . .
MB9 C1G C1S C1F .
MB9 H1G C1G . .
MB9 C1F C1G C1P .
MB9 H1F C1F . .
MB9 C1P C1F C1H .
MB9 CL1D C1P . .
MB9 C1H C1P H1H .
MB9 H1H C1H . END
MB9 C1K C1I . ADD
MB9 C1W N1N . ADD
MB9 C1Q N1V . ADD
MB9 C1T C1H . 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
MB9 C1K C1I single 1.524 0.020
MB9 C1K C1W single 1.524 0.020
MB9 C1I N1M single 1.450 0.020
MB9 N1M C1J single 1.450 0.020
MB9 C1J C1L single 1.524 0.020
MB9 C1L C1W single 1.524 0.020
MB9 C1W N1N single 1.450 0.020
MB9 C1W C1U single 1.524 0.020
MB9 N1N C1O single 1.330 0.020
MB9 O1C C1O double 1.220 0.020
MB9 C1O C1Q single 1.490 0.020
MB9 C1Q N1V single 1.337 0.020
MB9 C1Q C1R double 1.490 0.020
MB9 C1A N1V single 1.485 0.020
MB9 N1V C1T single 1.337 0.020
MB9 C1T C1H double 1.390 0.020
MB9 C1T C1S single 1.490 0.020
MB9 C1H C1P single 1.390 0.020
MB9 CL1D C1P single 1.795 0.020
MB9 C1P C1F double 1.390 0.020
MB9 C1F C1G single 1.390 0.020
MB9 C1G C1S double 1.390 0.020
MB9 C1S C1R single 1.490 0.020
MB9 C1R C1U single 1.480 0.020
MB9 C1U C1E single 1.470 0.020
MB9 C1E N1B triple 1.158 0.020
MB9 H1K C1K single 1.092 0.020
MB9 H1KA C1K single 1.092 0.020
MB9 H1I C1I single 1.092 0.020
MB9 H1IA C1I single 1.092 0.020
MB9 HN1M N1M single 1.010 0.020
MB9 H1J C1J single 1.092 0.020
MB9 H1JA C1J single 1.092 0.020
MB9 H1L C1L single 1.092 0.020
MB9 H1LA C1L single 1.092 0.020
MB9 HN1N N1N single 1.010 0.020
MB9 H1A C1A single 1.059 0.020
MB9 H1AA C1A single 1.059 0.020
MB9 H1AB C1A single 1.059 0.020
MB9 H1H C1H single 1.083 0.020
MB9 H1F C1F single 1.083 0.020
MB9 H1G C1G single 1.083 0.020
MB9 H1U C1U single 1.099 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
MB9 N1B C1E C1U 180.000 3.000
MB9 C1E C1U H1U 109.500 3.000
MB9 C1E C1U C1W 109.500 3.000
MB9 C1E C1U C1R 109.500 3.000
MB9 H1U C1U C1W 108.340 3.000
MB9 H1U C1U C1R 109.470 3.000
MB9 C1W C1U C1R 109.470 3.000
MB9 C1U C1W C1L 111.000 3.000
MB9 C1U C1W C1K 111.000 3.000
MB9 C1U C1W N1N 110.000 3.000
MB9 C1L C1W C1K 111.000 3.000
MB9 C1L C1W N1N 110.000 3.000
MB9 C1K C1W N1N 110.000 3.000
MB9 C1W C1L H1L 109.470 3.000
MB9 C1W C1L H1LA 109.470 3.000
MB9 C1W C1L C1J 111.000 3.000
MB9 H1L C1L H1LA 107.900 3.000
MB9 H1L C1L C1J 109.470 3.000
MB9 H1LA C1L C1J 109.470 3.000
MB9 C1L C1J H1J 109.470 3.000
MB9 C1L C1J H1JA 109.470 3.000
MB9 C1L C1J N1M 112.000 3.000
MB9 H1J C1J H1JA 107.900 3.000
MB9 H1J C1J N1M 109.470 3.000
MB9 H1JA C1J N1M 109.470 3.000
MB9 C1J N1M HN1M 118.500 3.000
MB9 C1J N1M C1I 120.000 3.000
MB9 HN1M N1M C1I 118.500 3.000
MB9 N1M C1I H1IA 109.470 3.000
MB9 N1M C1I H1I 109.470 3.000
MB9 N1M C1I C1K 112.000 3.000
MB9 H1IA C1I H1I 107.900 3.000
MB9 H1IA C1I C1K 109.470 3.000
MB9 H1I C1I C1K 109.470 3.000
MB9 C1W C1K H1KA 109.470 3.000
MB9 C1W C1K H1K 109.470 3.000
MB9 C1W C1K C1I 111.000 3.000
MB9 H1KA C1K H1K 107.900 3.000
MB9 H1KA C1K C1I 109.470 3.000
MB9 H1K C1K C1I 109.470 3.000
MB9 C1U C1R C1Q 126.000 3.000
MB9 C1U C1R C1S 108.000 3.000
MB9 C1Q C1R C1S 108.000 3.000
MB9 C1R C1Q C1O 117.000 3.000
MB9 C1R C1Q N1V 108.000 3.000
MB9 C1O C1Q N1V 126.000 3.000
MB9 C1Q C1O O1C 120.500 3.000
MB9 C1Q C1O N1N 120.000 3.000
MB9 O1C C1O N1N 123.000 3.000
MB9 C1O N1N HN1N 120.000 3.000
MB9 C1O N1N C1W 121.500 3.000
MB9 HN1N N1N C1W 118.500 3.000
MB9 C1R C1S C1T 108.000 3.000
MB9 C1R C1S C1G 126.000 3.000
MB9 C1T C1S C1G 120.000 3.000
MB9 C1S C1T N1V 108.000 3.000
MB9 C1S C1T C1H 120.000 3.000
MB9 N1V C1T C1H 132.000 3.000
MB9 C1T N1V C1A 126.000 3.000
MB9 C1T N1V C1Q 108.000 3.000
MB9 C1A N1V C1Q 126.000 3.000
MB9 N1V C1A H1AB 109.470 3.000
MB9 N1V C1A H1AA 109.470 3.000
MB9 N1V C1A H1A 109.470 3.000
MB9 H1AB C1A H1AA 109.470 3.000
MB9 H1AB C1A H1A 109.470 3.000
MB9 H1AA C1A H1A 109.470 3.000
MB9 C1S C1G H1G 120.000 3.000
MB9 C1S C1G C1F 120.000 3.000
MB9 H1G C1G C1F 120.000 3.000
MB9 C1G C1F H1F 120.000 3.000
MB9 C1G C1F C1P 120.000 3.000
MB9 H1F C1F C1P 120.000 3.000
MB9 C1F C1P CL1D 120.000 3.000
MB9 C1F C1P C1H 120.000 3.000
MB9 CL1D C1P C1H 120.000 3.000
MB9 C1P C1H H1H 120.000 3.000
MB9 C1P C1H C1T 120.000 3.000
MB9 H1H C1H C1T 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
MB9 var_1 N1B C1E C1U C1R 47.006 20.000 1
MB9 var_2 C1E C1U C1W C1K -60.000 20.000 1
MB9 var_3 C1U C1W N1N C1O 30.000 20.000 1
MB9 var_4 C1U C1W C1L C1J 180.000 20.000 1
MB9 var_5 C1W C1L C1J N1M -60.000 20.000 3
MB9 var_6 C1L C1J N1M C1I 60.000 20.000 3
MB9 var_7 C1J N1M C1I C1K -60.000 20.000 3
MB9 var_8 C1U C1W C1K C1I 180.000 20.000 1
MB9 var_9 C1W C1K C1I N1M 60.000 20.000 3
MB9 var_10 C1E C1U C1R C1S 90.000 20.000 1
MB9 CONST_1 C1U C1R C1Q C1O 0.000 0.000 0
MB9 CONST_2 C1R C1Q N1V C1T 0.000 0.000 0
MB9 var_11 C1R C1Q C1O N1N 0.000 20.000 1
MB9 CONST_3 C1Q C1O N1N C1W 0.000 0.000 0
MB9 CONST_4 C1U C1R C1S C1G 0.000 0.000 0
MB9 CONST_5 C1R C1S C1T N1V 0.000 0.000 0
MB9 CONST_6 C1S C1T C1H C1P 0.000 0.000 0
MB9 CONST_7 C1S C1T N1V C1A 180.000 0.000 0
MB9 var_12 C1T N1V C1A H1A -89.949 20.000 1
MB9 CONST_8 C1R C1S C1G C1F 180.000 0.000 0
MB9 CONST_9 C1S C1G C1F C1P 0.000 0.000 0
MB9 CONST_10 C1G C1F C1P C1H 0.000 0.000 0
MB9 CONST_11 C1F C1P C1H C1T 0.000 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
MB9 chir_01 C1W C1K C1L N1N negativ
MB9 chir_02 C1U C1W C1R C1E 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
MB9 plan-1 N1M 0.020
MB9 plan-1 C1I 0.020
MB9 plan-1 C1J 0.020
MB9 plan-1 HN1M 0.020
MB9 plan-2 N1N 0.020
MB9 plan-2 C1W 0.020
MB9 plan-2 C1O 0.020
MB9 plan-2 HN1N 0.020
MB9 plan-3 C1O 0.020
MB9 plan-3 N1N 0.020
MB9 plan-3 O1C 0.020
MB9 plan-3 C1Q 0.020
MB9 plan-3 HN1N 0.020
MB9 plan-4 C1Q 0.020
MB9 plan-4 C1O 0.020
MB9 plan-4 N1V 0.020
MB9 plan-4 C1R 0.020
MB9 plan-4 C1A 0.020
MB9 plan-4 C1T 0.020
MB9 plan-4 C1H 0.020
MB9 plan-4 C1S 0.020
MB9 plan-4 C1P 0.020
MB9 plan-4 C1F 0.020
MB9 plan-4 C1G 0.020
MB9 plan-4 H1H 0.020
MB9 plan-4 CL1D 0.020
MB9 plan-4 H1F 0.020
MB9 plan-4 H1G 0.020
MB9 plan-4 C1U 0.020
# ------------------------------------------------------
|
