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
|
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
G50 G50 '3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDR' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G50
#
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
G50 O2 O O 0.000 0.000 0.000 0.000
G50 C7 C C 0.000 -0.770 0.153 0.968
G50 C5 C CR6 0.000 -2.063 0.805 0.791
G50 C4 C CR6 0.000 -2.173 2.188 0.945
G50 O5 O OH1 0.000 -1.085 2.947 1.258
G50 H5 H H 0.000 -0.292 2.393 1.250
G50 C3 C CR16 0.000 -3.410 2.811 0.776
G50 H3 H H 0.000 -3.496 3.884 0.895
G50 C2 C CR6 0.000 -4.535 2.053 0.454
G50 O4 O OH1 0.000 -5.741 2.661 0.289
G50 H4 H H 0.000 -5.855 2.906 -0.640
G50 C6 C CR6 0.000 -3.188 0.047 0.469
G50 O1 O OH1 0.000 -3.103 -1.305 0.316
G50 HA H H 0.000 -3.993 -1.683 0.292
G50 C1 C CR16 0.000 -4.425 0.671 0.301
G50 H1 H H 0.000 -5.299 0.082 0.052
G50 C8 C CH2 0.000 -0.353 -0.355 2.358
G50 H8C1 H H 0.000 -0.739 -1.371 2.467
G50 H8C2 H H 0.000 -0.825 0.294 3.100
G50 C9 C CH2 0.000 1.163 -0.358 2.570
G50 H9C1 H H 0.000 1.528 0.664 2.451
G50 H9C2 H H 0.000 1.615 -0.996 1.808
G50 C10 C CR6 0.000 1.532 -0.869 3.939
G50 C15 C CR16 0.000 1.760 -2.225 4.122
G50 H15 H H 0.000 1.672 -2.911 3.289
G50 C14 C CR16 0.000 2.102 -2.698 5.389
G50 H14 H H 0.000 2.280 -3.755 5.542
G50 C13 C CR6 0.000 2.214 -1.810 6.459
G50 O3 O OH1 0.000 2.550 -2.271 7.694
G50 HB H H 0.000 3.033 -1.584 8.173
G50 C12 C CR16 0.000 1.983 -0.447 6.261
G50 H12 H H 0.000 2.071 0.243 7.091
G50 C11 C CR16 0.000 1.641 0.025 4.994
G50 H11 H H 0.000 1.460 1.081 4.836
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
G50 O2 n/a C7 START
G50 C7 O2 C8 .
G50 C5 C7 C6 .
G50 C4 C5 C3 .
G50 O5 C4 H5 .
G50 H5 O5 . .
G50 C3 C4 C2 .
G50 H3 C3 . .
G50 C2 C3 O4 .
G50 O4 C2 H4 .
G50 H4 O4 . .
G50 C6 C5 C1 .
G50 O1 C6 HA .
G50 HA O1 . .
G50 C1 C6 H1 .
G50 H1 C1 . .
G50 C8 C7 C9 .
G50 H8C1 C8 . .
G50 H8C2 C8 . .
G50 C9 C8 C10 .
G50 H9C1 C9 . .
G50 H9C2 C9 . .
G50 C10 C9 C15 .
G50 C15 C10 C14 .
G50 H15 C15 . .
G50 C14 C15 C13 .
G50 H14 C14 . .
G50 C13 C14 C12 .
G50 O3 C13 HB .
G50 HB O3 . .
G50 C12 C13 C11 .
G50 H12 C12 . .
G50 C11 C12 H11 .
G50 H11 C11 . END
G50 C1 C2 . ADD
G50 C10 C11 . 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
G50 C1 C2 double 1.390 0.020
G50 C2 C3 single 1.390 0.020
G50 C3 C4 double 1.390 0.020
G50 C4 C5 single 1.487 0.020
G50 C6 C5 double 1.487 0.020
G50 C1 C6 single 1.390 0.020
G50 C5 C7 single 1.500 0.020
G50 C8 C7 single 1.510 0.020
G50 C9 C8 single 1.524 0.020
G50 O1 C6 single 1.362 0.020
G50 C7 O2 double 1.220 0.020
G50 C10 C9 single 1.511 0.020
G50 C10 C11 single 1.390 0.020
G50 C11 C12 double 1.390 0.020
G50 C12 C13 single 1.390 0.020
G50 C13 C14 double 1.390 0.020
G50 C15 C10 double 1.390 0.020
G50 C14 C15 single 1.390 0.020
G50 O3 C13 single 1.362 0.020
G50 O4 C2 single 1.362 0.020
G50 O5 C4 single 1.362 0.020
G50 H3 C3 single 1.083 0.020
G50 H1 C1 single 1.083 0.020
G50 H4 O4 single 0.967 0.020
G50 HA O1 single 0.967 0.020
G50 H5 O5 single 0.967 0.020
G50 H8C1 C8 single 1.092 0.020
G50 H8C2 C8 single 1.092 0.020
G50 H9C1 C9 single 1.092 0.020
G50 H9C2 C9 single 1.092 0.020
G50 H11 C11 single 1.083 0.020
G50 H15 C15 single 1.083 0.020
G50 H12 C12 single 1.083 0.020
G50 H14 C14 single 1.083 0.020
G50 HB O3 single 0.967 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
G50 O2 C7 C5 120.500 3.000
G50 O2 C7 C8 120.500 3.000
G50 C5 C7 C8 120.000 3.000
G50 C7 C5 C4 120.000 3.000
G50 C7 C5 C6 120.000 3.000
G50 C4 C5 C6 120.000 3.000
G50 C5 C4 O5 120.000 3.000
G50 C5 C4 C3 120.000 3.000
G50 O5 C4 C3 120.000 3.000
G50 C4 O5 H5 109.470 3.000
G50 C4 C3 H3 120.000 3.000
G50 C4 C3 C2 120.000 3.000
G50 H3 C3 C2 120.000 3.000
G50 C3 C2 O4 120.000 3.000
G50 C3 C2 C1 120.000 3.000
G50 O4 C2 C1 120.000 3.000
G50 C2 O4 H4 109.470 3.000
G50 C5 C6 O1 120.000 3.000
G50 C5 C6 C1 120.000 3.000
G50 O1 C6 C1 120.000 3.000
G50 C6 O1 HA 109.470 3.000
G50 C6 C1 H1 120.000 3.000
G50 C6 C1 C2 120.000 3.000
G50 H1 C1 C2 120.000 3.000
G50 C7 C8 H8C1 109.470 3.000
G50 C7 C8 H8C2 109.470 3.000
G50 C7 C8 C9 109.470 3.000
G50 H8C1 C8 H8C2 107.900 3.000
G50 H8C1 C8 C9 109.470 3.000
G50 H8C2 C8 C9 109.470 3.000
G50 C8 C9 H9C1 109.470 3.000
G50 C8 C9 H9C2 109.470 3.000
G50 C8 C9 C10 109.470 3.000
G50 H9C1 C9 H9C2 107.900 3.000
G50 H9C1 C9 C10 109.470 3.000
G50 H9C2 C9 C10 109.470 3.000
G50 C9 C10 C15 120.000 3.000
G50 C9 C10 C11 120.000 3.000
G50 C15 C10 C11 120.000 3.000
G50 C10 C15 H15 120.000 3.000
G50 C10 C15 C14 120.000 3.000
G50 H15 C15 C14 120.000 3.000
G50 C15 C14 H14 120.000 3.000
G50 C15 C14 C13 120.000 3.000
G50 H14 C14 C13 120.000 3.000
G50 C14 C13 O3 120.000 3.000
G50 C14 C13 C12 120.000 3.000
G50 O3 C13 C12 120.000 3.000
G50 C13 O3 HB 109.470 3.000
G50 C13 C12 H12 120.000 3.000
G50 C13 C12 C11 120.000 3.000
G50 H12 C12 C11 120.000 3.000
G50 C12 C11 H11 120.000 3.000
G50 C12 C11 C10 120.000 3.000
G50 H11 C11 C10 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
G50 var_1 O2 C7 C5 C6 89.901 20.000 1
G50 CONST_1 C7 C5 C4 C3 180.000 0.000 0
G50 var_2 C5 C4 O5 H5 5.808 20.000 1
G50 CONST_2 C5 C4 C3 C2 0.000 0.000 0
G50 CONST_3 C4 C3 C2 O4 180.000 0.000 0
G50 var_3 C3 C2 O4 H4 90.846 20.000 1
G50 CONST_4 C7 C5 C6 C1 180.000 0.000 0
G50 var_4 C5 C6 O1 HA 167.540 20.000 1
G50 CONST_5 C5 C6 C1 C2 0.000 0.000 0
G50 CONST_6 C6 C1 C2 C3 0.000 0.000 0
G50 var_5 O2 C7 C8 C9 28.861 20.000 3
G50 var_6 C7 C8 C9 C10 -179.641 20.000 3
G50 var_7 C8 C9 C10 C15 90.044 20.000 2
G50 CONST_7 C9 C10 C11 C12 180.000 0.000 0
G50 CONST_8 C9 C10 C15 C14 180.000 0.000 0
G50 CONST_9 C10 C15 C14 C13 0.000 0.000 0
G50 CONST_10 C15 C14 C13 C12 0.000 0.000 0
G50 var_8 C14 C13 O3 HB 149.919 20.000 1
G50 CONST_11 C14 C13 C12 C11 0.000 0.000 0
G50 CONST_12 C13 C12 C11 C10 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
G50 plan-1 C1 0.020
G50 plan-1 C2 0.020
G50 plan-1 C6 0.020
G50 plan-1 H1 0.020
G50 plan-1 C3 0.020
G50 plan-1 C4 0.020
G50 plan-1 C5 0.020
G50 plan-1 O4 0.020
G50 plan-1 H3 0.020
G50 plan-1 O5 0.020
G50 plan-1 C7 0.020
G50 plan-1 O1 0.020
G50 plan-2 C7 0.020
G50 plan-2 C5 0.020
G50 plan-2 C8 0.020
G50 plan-2 O2 0.020
G50 plan-3 C10 0.020
G50 plan-3 C9 0.020
G50 plan-3 C11 0.020
G50 plan-3 C15 0.020
G50 plan-3 C12 0.020
G50 plan-3 C13 0.020
G50 plan-3 C14 0.020
G50 plan-3 H11 0.020
G50 plan-3 H12 0.020
G50 plan-3 O3 0.020
G50 plan-3 H14 0.020
G50 plan-3 H15 0.020
# ------------------------------------------------------
|
