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
340
341
342
343
344
345
346
347
348
|
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
GG3 GG3 '{1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)A' non-polymer 49 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GG3
#
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
GG3 O10 O O 0.000 0.000 0.000 0.000
GG3 P9 P P 0.000 -1.173 0.536 -0.765
GG3 O11 O OH1 0.000 -0.890 0.785 -2.338
GG3 HO11 H H 0.000 -0.123 1.306 -2.618
GG3 O12 O OH1 0.000 -1.736 1.964 -0.258
GG3 HO12 H H 0.000 -1.131 2.710 -0.140
GG3 C8 C CT 0.000 -2.648 -0.557 -0.772
GG3 O13 O OH1 0.000 -3.637 0.255 -1.423
GG3 HO13 H H 0.000 -3.750 1.081 -0.933
GG3 P14 P P 0.000 -2.651 -2.038 -1.854
GG3 O17 O O 0.000 -1.808 -3.169 -1.340
GG3 O15 O OH1 0.000 -2.235 -1.481 -3.312
GG3 HO15 H H 0.000 -2.129 -2.094 -4.053
GG3 O16 O OH1 0.000 -4.219 -2.392 -2.008
GG3 HO16 H H 0.000 -4.492 -3.180 -2.500
GG3 C7 C CH2 0.000 -3.177 -0.823 0.654
GG3 H71 H H 0.000 -4.145 -1.316 0.542
GG3 H72 H H 0.000 -3.320 0.154 1.122
GG3 C2 C CH2 0.000 -2.266 -1.679 1.527
GG3 H21 H H 0.000 -1.300 -1.181 1.635
GG3 H22 H H 0.000 -2.122 -2.651 1.051
GG3 N13 N NT 0.000 -2.868 -1.865 2.844
GG3 C21 C CH3 0.000 -3.100 -0.574 3.491
GG3 H213 H H 0.000 -3.230 -0.719 4.531
GG3 H212 H H 0.000 -2.266 0.057 3.323
GG3 H211 H H 0.000 -3.969 -0.128 3.084
GG3 C6 C CH2 0.000 -2.018 -2.710 3.683
GG3 H61 H H 0.000 -2.513 -2.835 4.648
GG3 H62 H H 0.000 -1.067 -2.192 3.828
GG3 C22 C CH2 0.000 -1.763 -4.079 3.060
GG3 H221 H H 0.000 -1.096 -4.631 3.726
GG3 H222 H H 0.000 -1.267 -3.922 2.100
GG3 C26 C CH2 0.000 -3.051 -4.879 2.848
GG3 H261 H H 0.000 -3.714 -4.305 2.196
GG3 H262 H H 0.000 -3.534 -5.026 3.816
GG3 C27 C CH2 0.000 -2.758 -6.239 2.210
GG3 H271 H H 0.000 -2.105 -6.799 2.882
GG3 H272 H H 0.000 -2.244 -6.069 1.262
GG3 C28 C CR6 0.000 -4.022 -7.024 1.965
GG3 C29 C CR16 0.000 -4.688 -6.884 0.757
GG3 H29 H H 0.000 -4.303 -6.217 -0.005
GG3 C30 C CR16 0.000 -5.857 -7.610 0.531
GG3 H30 H H 0.000 -6.385 -7.508 -0.410
GG3 C31 C CR16 0.000 -6.347 -8.468 1.515
GG3 H31 H H 0.000 -7.255 -9.031 1.340
GG3 C32 C CR16 0.000 -5.668 -8.599 2.726
GG3 H32 H H 0.000 -6.048 -9.265 3.490
GG3 C33 C CR16 0.000 -4.499 -7.874 2.953
GG3 H33 H H 0.000 -3.968 -7.972 3.892
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
GG3 O10 n/a P9 START
GG3 P9 O10 C8 .
GG3 O11 P9 HO11 .
GG3 HO11 O11 . .
GG3 O12 P9 HO12 .
GG3 HO12 O12 . .
GG3 C8 P9 C7 .
GG3 O13 C8 HO13 .
GG3 HO13 O13 . .
GG3 P14 C8 O16 .
GG3 O17 P14 . .
GG3 O15 P14 HO15 .
GG3 HO15 O15 . .
GG3 O16 P14 HO16 .
GG3 HO16 O16 . .
GG3 C7 C8 C2 .
GG3 H71 C7 . .
GG3 H72 C7 . .
GG3 C2 C7 N13 .
GG3 H21 C2 . .
GG3 H22 C2 . .
GG3 N13 C2 C6 .
GG3 C21 N13 H211 .
GG3 H213 C21 . .
GG3 H212 C21 . .
GG3 H211 C21 . .
GG3 C6 N13 C22 .
GG3 H61 C6 . .
GG3 H62 C6 . .
GG3 C22 C6 C26 .
GG3 H221 C22 . .
GG3 H222 C22 . .
GG3 C26 C22 C27 .
GG3 H261 C26 . .
GG3 H262 C26 . .
GG3 C27 C26 C28 .
GG3 H271 C27 . .
GG3 H272 C27 . .
GG3 C28 C27 C29 .
GG3 C29 C28 C30 .
GG3 H29 C29 . .
GG3 C30 C29 C31 .
GG3 H30 C30 . .
GG3 C31 C30 C32 .
GG3 H31 C31 . .
GG3 C32 C31 C33 .
GG3 H32 C32 . .
GG3 C33 C32 H33 .
GG3 H33 C33 . END
GG3 C28 C33 . 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
GG3 N13 C2 single 1.469 0.020
GG3 C2 C7 single 1.524 0.020
GG3 H21 C2 single 1.092 0.020
GG3 H22 C2 single 1.092 0.020
GG3 C22 C6 single 1.524 0.020
GG3 C6 N13 single 1.469 0.020
GG3 H61 C6 single 1.092 0.020
GG3 H62 C6 single 1.092 0.020
GG3 C7 C8 single 1.524 0.020
GG3 H71 C7 single 1.092 0.020
GG3 H72 C7 single 1.092 0.020
GG3 O13 C8 single 1.432 0.020
GG3 C8 P9 single 1.812 0.020
GG3 P14 C8 single 1.812 0.020
GG3 O16 P14 single 1.610 0.020
GG3 HO16 O16 single 0.967 0.020
GG3 O17 P14 double 1.480 0.020
GG3 O15 P14 single 1.610 0.020
GG3 HO15 O15 single 0.967 0.020
GG3 P9 O10 double 1.480 0.020
GG3 O12 P9 single 1.610 0.020
GG3 O11 P9 single 1.610 0.020
GG3 HO11 O11 single 0.967 0.020
GG3 HO12 O12 single 0.967 0.020
GG3 HO13 O13 single 0.967 0.020
GG3 C21 N13 single 1.469 0.020
GG3 H211 C21 single 1.059 0.020
GG3 H212 C21 single 1.059 0.020
GG3 H213 C21 single 1.059 0.020
GG3 C26 C22 single 1.524 0.020
GG3 H221 C22 single 1.092 0.020
GG3 H222 C22 single 1.092 0.020
GG3 C27 C26 single 1.524 0.020
GG3 H261 C26 single 1.092 0.020
GG3 H262 C26 single 1.092 0.020
GG3 C28 C27 single 1.511 0.020
GG3 H271 C27 single 1.092 0.020
GG3 H272 C27 single 1.092 0.020
GG3 C28 C33 double 1.390 0.020
GG3 C29 C28 single 1.390 0.020
GG3 C33 C32 single 1.390 0.020
GG3 H33 C33 single 1.083 0.020
GG3 C32 C31 double 1.390 0.020
GG3 H32 C32 single 1.083 0.020
GG3 C31 C30 single 1.390 0.020
GG3 H31 C31 single 1.083 0.020
GG3 C30 C29 double 1.390 0.020
GG3 H30 C30 single 1.083 0.020
GG3 H29 C29 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
GG3 O10 P9 O11 109.500 3.000
GG3 O10 P9 O12 109.500 3.000
GG3 O10 P9 C8 109.500 3.000
GG3 O11 P9 O12 109.500 3.000
GG3 O11 P9 C8 109.500 3.000
GG3 O12 P9 C8 109.500 3.000
GG3 P9 O11 HO11 120.000 3.000
GG3 P9 O12 HO12 120.000 3.000
GG3 P9 C8 O13 109.500 3.000
GG3 P9 C8 P14 109.500 3.000
GG3 P9 C8 C7 109.500 3.000
GG3 O13 C8 P14 109.500 3.000
GG3 O13 C8 C7 109.470 3.000
GG3 P14 C8 C7 109.500 3.000
GG3 C8 O13 HO13 109.470 3.000
GG3 C8 P14 O17 109.500 3.000
GG3 C8 P14 O15 109.500 3.000
GG3 C8 P14 O16 109.500 3.000
GG3 O17 P14 O15 109.500 3.000
GG3 O17 P14 O16 109.500 3.000
GG3 O15 P14 O16 109.500 3.000
GG3 P14 O15 HO15 120.000 3.000
GG3 P14 O16 HO16 120.000 3.000
GG3 C8 C7 H71 109.470 3.000
GG3 C8 C7 H72 109.470 3.000
GG3 C8 C7 C2 111.000 3.000
GG3 H71 C7 H72 107.900 3.000
GG3 H71 C7 C2 109.470 3.000
GG3 H72 C7 C2 109.470 3.000
GG3 C7 C2 H21 109.470 3.000
GG3 C7 C2 H22 109.470 3.000
GG3 C7 C2 N13 109.470 3.000
GG3 H21 C2 H22 107.900 3.000
GG3 H21 C2 N13 109.470 3.000
GG3 H22 C2 N13 109.470 3.000
GG3 C2 N13 C21 109.470 3.000
GG3 C2 N13 C6 109.470 3.000
GG3 C21 N13 C6 109.470 3.000
GG3 N13 C21 H213 109.470 3.000
GG3 N13 C21 H212 109.470 3.000
GG3 N13 C21 H211 109.470 3.000
GG3 H213 C21 H212 109.470 3.000
GG3 H213 C21 H211 109.470 3.000
GG3 H212 C21 H211 109.470 3.000
GG3 N13 C6 H61 109.470 3.000
GG3 N13 C6 H62 109.470 3.000
GG3 N13 C6 C22 109.470 3.000
GG3 H61 C6 H62 107.900 3.000
GG3 H61 C6 C22 109.470 3.000
GG3 H62 C6 C22 109.470 3.000
GG3 C6 C22 H221 109.470 3.000
GG3 C6 C22 H222 109.470 3.000
GG3 C6 C22 C26 111.000 3.000
GG3 H221 C22 H222 107.900 3.000
GG3 H221 C22 C26 109.470 3.000
GG3 H222 C22 C26 109.470 3.000
GG3 C22 C26 H261 109.470 3.000
GG3 C22 C26 H262 109.470 3.000
GG3 C22 C26 C27 111.000 3.000
GG3 H261 C26 H262 107.900 3.000
GG3 H261 C26 C27 109.470 3.000
GG3 H262 C26 C27 109.470 3.000
GG3 C26 C27 H271 109.470 3.000
GG3 C26 C27 H272 109.470 3.000
GG3 C26 C27 C28 109.470 3.000
GG3 H271 C27 H272 107.900 3.000
GG3 H271 C27 C28 109.470 3.000
GG3 H272 C27 C28 109.470 3.000
GG3 C27 C28 C29 120.000 3.000
GG3 C27 C28 C33 120.000 3.000
GG3 C29 C28 C33 120.000 3.000
GG3 C28 C29 H29 120.000 3.000
GG3 C28 C29 C30 120.000 3.000
GG3 H29 C29 C30 120.000 3.000
GG3 C29 C30 H30 120.000 3.000
GG3 C29 C30 C31 120.000 3.000
GG3 H30 C30 C31 120.000 3.000
GG3 C30 C31 H31 120.000 3.000
GG3 C30 C31 C32 120.000 3.000
GG3 H31 C31 C32 120.000 3.000
GG3 C31 C32 H32 120.000 3.000
GG3 C31 C32 C33 120.000 3.000
GG3 H32 C32 C33 120.000 3.000
GG3 C32 C33 H33 120.000 3.000
GG3 C32 C33 C28 120.000 3.000
GG3 H33 C33 C28 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
GG3 var_1 O10 P9 O11 HO11 -51.726 20.000 1
GG3 var_2 O10 P9 O12 HO12 51.159 20.000 1
GG3 var_3 O10 P9 C8 C7 60.025 20.000 1
GG3 var_4 P9 C8 O13 HO13 -57.851 20.000 1
GG3 var_5 P9 C8 P14 O16 -159.652 20.000 1
GG3 var_6 C8 P14 O15 HO15 177.255 20.000 1
GG3 var_7 C8 P14 O16 HO16 -176.408 20.000 1
GG3 var_8 P9 C8 C7 C2 -68.713 20.000 1
GG3 var_9 C8 C7 C2 N13 -179.832 20.000 3
GG3 var_10 C7 C2 N13 C6 178.755 20.000 1
GG3 var_11 C2 N13 C21 H211 78.368 20.000 1
GG3 var_12 C2 N13 C6 C22 -58.180 20.000 1
GG3 var_13 N13 C6 C22 C26 -60.975 20.000 3
GG3 var_14 C6 C22 C26 C27 179.473 20.000 3
GG3 var_15 C22 C26 C27 C28 -178.660 20.000 3
GG3 var_16 C26 C27 C28 C29 89.953 20.000 2
GG3 CONST_1 C27 C28 C33 C32 180.000 0.000 0
GG3 CONST_2 C27 C28 C29 C30 180.000 0.000 0
GG3 CONST_3 C28 C29 C30 C31 0.000 0.000 0
GG3 CONST_4 C29 C30 C31 C32 0.000 0.000 0
GG3 CONST_5 C30 C31 C32 C33 0.000 0.000 0
GG3 CONST_6 C31 C32 C33 C28 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
GG3 chir_01 C8 C7 P14 P9 positiv
GG3 chir_02 N13 C2 C6 C21 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
GG3 plan-1 C28 0.020
GG3 plan-1 C27 0.020
GG3 plan-1 C33 0.020
GG3 plan-1 C29 0.020
GG3 plan-1 C32 0.020
GG3 plan-1 C31 0.020
GG3 plan-1 C30 0.020
GG3 plan-1 H33 0.020
GG3 plan-1 H32 0.020
GG3 plan-1 H31 0.020
GG3 plan-1 H30 0.020
GG3 plan-1 H29 0.020
# ------------------------------------------------------
|
