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
|
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
RB3 RB3 '"(1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-' non-polymer 42 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RB3
#
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
RB3 O1C O O -0.500 0.000 0.000 0.000
RB3 C1C C C 0.000 -0.722 0.140 1.012
RB3 C2C C CH2 0.000 -0.371 -0.322 2.411
RB3 H2C1 H H 0.000 0.616 -0.787 2.373
RB3 H2C2 H H 0.000 -1.111 -1.065 2.715
RB3 C3C C CH1 0.000 -0.357 0.828 3.418
RB3 H1 H H 0.000 -1.355 1.284 3.469
RB3 O3C O OH1 0.000 0.590 1.803 2.983
RB3 H3C H H 0.000 1.256 1.932 3.671
RB3 C4C C CH3 0.000 0.051 0.340 4.803
RB3 H4C3 H H 0.000 0.045 1.154 5.480
RB3 H4C2 H H 0.000 -0.633 -0.399 5.132
RB3 H4C1 H H 0.000 1.024 -0.076 4.758
RB3 O3B O O2 -0.500 -1.847 0.687 1.033
RB3 C3B C CH1 0.000 -2.426 1.232 -0.216
RB3 H3B H H 0.000 -2.519 0.418 -0.948
RB3 C4B C CH3 0.000 -1.426 2.255 -0.742
RB3 H4B3 H H 0.000 -0.486 1.789 -0.886
RB3 H4B2 H H 0.000 -1.772 2.645 -1.664
RB3 H4B1 H H 0.000 -1.326 3.043 -0.042
RB3 C2B C CH2 0.000 -3.802 1.865 -0.003
RB3 H2B1 H H 0.000 -4.158 2.230 -0.969
RB3 H2B2 H H 0.000 -3.683 2.708 0.682
RB3 C1B C C 0.000 -4.805 0.886 0.570
RB3 O1B O O -0.500 -4.789 -0.353 0.394
RB3 O3A O O2 -0.500 -5.651 1.516 1.243
RB3 C3A C CH1 0.000 -6.305 0.864 2.400
RB3 H3A H H 0.000 -6.814 -0.045 2.052
RB3 C4A C CH3 0.000 -7.325 1.766 3.084
RB3 H4A3 H H 0.000 -8.088 2.020 2.396
RB3 H4A2 H H 0.000 -7.748 1.257 3.910
RB3 H4A1 H H 0.000 -6.845 2.648 3.421
RB3 C2A C CH2 0.000 -5.187 0.464 3.364
RB3 H2A1 H H 0.000 -4.478 -0.160 2.817
RB3 H2A2 H H 0.000 -5.633 -0.117 4.174
RB3 C1A C C 0.000 -4.466 1.665 3.940
RB3 O1A O O -0.500 -4.334 2.772 3.374
RB3 O1M O O2 -0.500 -4.023 1.364 5.071
RB3 C1 C CH3 0.000 -3.266 2.375 5.854
RB3 H13 H H 0.000 -2.358 2.620 5.357
RB3 H12 H H 0.000 -3.844 3.261 5.966
RB3 H11 H H 0.000 -3.035 1.994 6.820
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
RB3 O1C n/a C1C START
RB3 C1C O1C O3B .
RB3 C2C C1C C3C .
RB3 H2C1 C2C . .
RB3 H2C2 C2C . .
RB3 C3C C2C C4C .
RB3 H1 C3C . .
RB3 O3C C3C H3C .
RB3 H3C O3C . .
RB3 C4C C3C H4C1 .
RB3 H4C3 C4C . .
RB3 H4C2 C4C . .
RB3 H4C1 C4C . .
RB3 O3B C1C C3B .
RB3 C3B O3B C2B .
RB3 H3B C3B . .
RB3 C4B C3B H4B1 .
RB3 H4B3 C4B . .
RB3 H4B2 C4B . .
RB3 H4B1 C4B . .
RB3 C2B C3B C1B .
RB3 H2B1 C2B . .
RB3 H2B2 C2B . .
RB3 C1B C2B O3A .
RB3 O1B C1B . .
RB3 O3A C1B C3A .
RB3 C3A O3A C2A .
RB3 H3A C3A . .
RB3 C4A C3A H4A1 .
RB3 H4A3 C4A . .
RB3 H4A2 C4A . .
RB3 H4A1 C4A . .
RB3 C2A C3A C1A .
RB3 H2A1 C2A . .
RB3 H2A2 C2A . .
RB3 C1A C2A O1M .
RB3 O1A C1A . .
RB3 O1M C1A C1 .
RB3 C1 O1M H11 .
RB3 H13 C1 . .
RB3 H12 C1 . .
RB3 H11 C1 . END
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
RB3 O1M C1A deloc 1.454 0.020
RB3 C1 O1M single 1.426 0.020
RB3 O1A C1A deloc 1.220 0.020
RB3 C1A C2A single 1.510 0.020
RB3 C2A C3A single 1.524 0.020
RB3 H2A1 C2A single 1.092 0.020
RB3 H2A2 C2A single 1.092 0.020
RB3 C4A C3A single 1.524 0.020
RB3 C3A O3A single 1.426 0.020
RB3 H3A C3A single 1.099 0.020
RB3 H4A1 C4A single 1.059 0.020
RB3 H4A2 C4A single 1.059 0.020
RB3 H4A3 C4A single 1.059 0.020
RB3 O3A C1B deloc 1.454 0.020
RB3 O1B C1B deloc 1.220 0.020
RB3 C1B C2B single 1.510 0.020
RB3 C2B C3B single 1.524 0.020
RB3 H2B1 C2B single 1.092 0.020
RB3 H2B2 C2B single 1.092 0.020
RB3 C4B C3B single 1.524 0.020
RB3 C3B O3B single 1.426 0.020
RB3 H3B C3B single 1.099 0.020
RB3 H4B1 C4B single 1.059 0.020
RB3 H4B2 C4B single 1.059 0.020
RB3 H4B3 C4B single 1.059 0.020
RB3 O3B C1C deloc 1.454 0.020
RB3 C1C O1C deloc 1.220 0.020
RB3 C2C C1C single 1.510 0.020
RB3 C3C C2C single 1.524 0.020
RB3 H2C1 C2C single 1.092 0.020
RB3 H2C2 C2C single 1.092 0.020
RB3 C4C C3C single 1.524 0.020
RB3 O3C C3C single 1.432 0.020
RB3 H1 C3C single 1.099 0.020
RB3 H4C1 C4C single 1.059 0.020
RB3 H4C2 C4C single 1.059 0.020
RB3 H4C3 C4C single 1.059 0.020
RB3 H3C O3C single 0.967 0.020
RB3 H11 C1 single 1.059 0.020
RB3 H12 C1 single 1.059 0.020
RB3 H13 C1 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
RB3 O1C C1C C2C 120.500 3.000
RB3 O1C C1C O3B 119.000 3.000
RB3 C2C C1C O3B 120.000 3.000
RB3 C1C C2C H2C1 109.470 3.000
RB3 C1C C2C H2C2 109.470 3.000
RB3 C1C C2C C3C 109.470 3.000
RB3 H2C1 C2C H2C2 107.900 3.000
RB3 H2C1 C2C C3C 109.470 3.000
RB3 H2C2 C2C C3C 109.470 3.000
RB3 C2C C3C H1 108.340 3.000
RB3 C2C C3C O3C 109.470 3.000
RB3 C2C C3C C4C 111.000 3.000
RB3 H1 C3C O3C 109.470 3.000
RB3 H1 C3C C4C 108.340 3.000
RB3 O3C C3C C4C 109.470 3.000
RB3 C3C O3C H3C 109.470 3.000
RB3 C3C C4C H4C3 109.470 3.000
RB3 C3C C4C H4C2 109.470 3.000
RB3 C3C C4C H4C1 109.470 3.000
RB3 H4C3 C4C H4C2 109.470 3.000
RB3 H4C3 C4C H4C1 109.470 3.000
RB3 H4C2 C4C H4C1 109.470 3.000
RB3 C1C O3B C3B 111.800 3.000
RB3 O3B C3B H3B 109.470 3.000
RB3 O3B C3B C4B 109.470 3.000
RB3 O3B C3B C2B 109.470 3.000
RB3 H3B C3B C4B 108.340 3.000
RB3 H3B C3B C2B 108.340 3.000
RB3 C4B C3B C2B 111.000 3.000
RB3 C3B C4B H4B3 109.470 3.000
RB3 C3B C4B H4B2 109.470 3.000
RB3 C3B C4B H4B1 109.470 3.000
RB3 H4B3 C4B H4B2 109.470 3.000
RB3 H4B3 C4B H4B1 109.470 3.000
RB3 H4B2 C4B H4B1 109.470 3.000
RB3 C3B C2B H2B1 109.470 3.000
RB3 C3B C2B H2B2 109.470 3.000
RB3 C3B C2B C1B 109.470 3.000
RB3 H2B1 C2B H2B2 107.900 3.000
RB3 H2B1 C2B C1B 109.470 3.000
RB3 H2B2 C2B C1B 109.470 3.000
RB3 C2B C1B O1B 120.500 3.000
RB3 C2B C1B O3A 120.000 3.000
RB3 O1B C1B O3A 119.000 3.000
RB3 C1B O3A C3A 111.800 3.000
RB3 O3A C3A H3A 109.470 3.000
RB3 O3A C3A C4A 109.470 3.000
RB3 O3A C3A C2A 109.470 3.000
RB3 H3A C3A C4A 108.340 3.000
RB3 H3A C3A C2A 108.340 3.000
RB3 C4A C3A C2A 111.000 3.000
RB3 C3A C4A H4A3 109.470 3.000
RB3 C3A C4A H4A2 109.470 3.000
RB3 C3A C4A H4A1 109.470 3.000
RB3 H4A3 C4A H4A2 109.470 3.000
RB3 H4A3 C4A H4A1 109.470 3.000
RB3 H4A2 C4A H4A1 109.470 3.000
RB3 C3A C2A H2A1 109.470 3.000
RB3 C3A C2A H2A2 109.470 3.000
RB3 C3A C2A C1A 109.470 3.000
RB3 H2A1 C2A H2A2 107.900 3.000
RB3 H2A1 C2A C1A 109.470 3.000
RB3 H2A2 C2A C1A 109.470 3.000
RB3 C2A C1A O1A 120.500 3.000
RB3 C2A C1A O1M 120.000 3.000
RB3 O1A C1A O1M 119.000 3.000
RB3 C1A O1M C1 120.000 3.000
RB3 O1M C1 H13 109.470 3.000
RB3 O1M C1 H12 109.470 3.000
RB3 O1M C1 H11 109.470 3.000
RB3 H13 C1 H12 109.470 3.000
RB3 H13 C1 H11 109.470 3.000
RB3 H12 C1 H11 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
RB3 var_1 O1C C1C C2C C3C 121.264 20.000 3
RB3 var_2 C1C C2C C3C C4C -177.859 20.000 3
RB3 var_3 C2C C3C O3C H3C -121.761 20.000 1
RB3 var_4 C2C C3C C4C H4C1 60.432 20.000 3
RB3 var_5 O1C C1C O3B C3B 0.058 20.000 1
RB3 var_6 C1C O3B C3B C2B -179.875 20.000 1
RB3 var_7 O3B C3B C4B H4B1 -62.667 20.000 3
RB3 var_8 O3B C3B C2B C1B -58.495 20.000 3
RB3 var_9 C3B C2B C1B O3A 151.379 20.000 3
RB3 var_10 C2B C1B O3A C3A -150.100 20.000 1
RB3 var_11 C1B O3A C3A C2A 59.005 20.000 1
RB3 var_12 O3A C3A C4A H4A1 -59.116 20.000 3
RB3 var_13 O3A C3A C2A C1A 65.293 20.000 3
RB3 var_14 C3A C2A C1A O1M 151.413 20.000 3
RB3 var_15 C2A C1A O1M C1 179.841 20.000 1
RB3 var_16 C1A O1M C1 H11 175.051 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
RB3 chir_01 C3A C2A C4A O3A negativ
RB3 chir_02 C3B C2B C4B O3B negativ
RB3 chir_03 C3C C2C C4C O3C 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
RB3 plan-1 C1A 0.020
RB3 plan-1 O1M 0.020
RB3 plan-1 O1A 0.020
RB3 plan-1 C2A 0.020
RB3 plan-2 C1B 0.020
RB3 plan-2 O3A 0.020
RB3 plan-2 O1B 0.020
RB3 plan-2 C2B 0.020
RB3 plan-3 C1C 0.020
RB3 plan-3 O3B 0.020
RB3 plan-3 O1C 0.020
RB3 plan-3 C2C 0.020
# ------------------------------------------------------
|
