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
|
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
DDC DDC '7-HYDROXY-2-PHENYL-CHROMAN-4-ONE ' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDC
#
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
DDC O3 O O 0.000 0.000 0.000 0.000
DDC C7 C C 0.000 -1.177 0.169 -0.245
DDC C4 C CR6 0.000 -1.719 0.083 -1.612
DDC C3 C CR16 0.000 -0.854 -0.075 -2.700
DDC H3 H H 0.000 0.216 -0.118 -2.541
DDC C2 C CR16 0.000 -1.361 -0.175 -3.964
DDC H2 H H 0.000 -0.693 -0.294 -4.808
DDC C8 C CH2 0.000 -2.197 0.487 0.837
DDC H81 H H 0.000 -2.378 1.561 0.906
DDC H82 H H 0.000 -1.872 0.110 1.809
DDC C9 C CH1 0.000 -3.491 -0.226 0.416
DDC H9 H H 0.000 -3.287 -1.296 0.268
DDC O1 O O2 0.000 -3.978 0.332 -0.793
DDC C5 C CR6 0.000 -3.107 0.151 -1.806
DDC C6 C CR16 0.000 -3.604 0.043 -3.099
DDC H6 H H 0.000 -4.672 0.089 -3.273
DDC C1 C CR6 0.000 -2.737 -0.125 -4.167
DDC O2 O OH1 0.000 -3.234 -0.237 -5.425
DDC HO2 H H 0.000 -3.399 -1.169 -5.623
DDC C10 C CR6 0.000 -4.528 -0.061 1.496
DDC C15 C CR16 0.000 -4.624 -0.993 2.512
DDC H15 H H 0.000 -3.956 -1.845 2.529
DDC C14 C CR16 0.000 -5.572 -0.838 3.506
DDC H14 H H 0.000 -5.640 -1.565 4.307
DDC C13 C CR16 0.000 -6.431 0.243 3.478
DDC H13 H H 0.000 -7.177 0.362 4.255
DDC C12 C CR16 0.000 -6.340 1.172 2.460
DDC H12 H H 0.000 -7.014 2.020 2.439
DDC C11 C CR16 0.000 -5.389 1.020 1.469
DDC H11 H H 0.000 -5.318 1.749 0.670
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
DDC O3 n/a C7 START
DDC C7 O3 C8 .
DDC C4 C7 C3 .
DDC C3 C4 C2 .
DDC H3 C3 . .
DDC C2 C3 H2 .
DDC H2 C2 . .
DDC C8 C7 C9 .
DDC H81 C8 . .
DDC H82 C8 . .
DDC C9 C8 C10 .
DDC H9 C9 . .
DDC O1 C9 C5 .
DDC C5 O1 C6 .
DDC C6 C5 C1 .
DDC H6 C6 . .
DDC C1 C6 O2 .
DDC O2 C1 HO2 .
DDC HO2 O2 . .
DDC C10 C9 C15 .
DDC C15 C10 C14 .
DDC H15 C15 . .
DDC C14 C15 C13 .
DDC H14 C14 . .
DDC C13 C14 C12 .
DDC H13 C13 . .
DDC C12 C13 C11 .
DDC H12 C12 . .
DDC C11 C12 H11 .
DDC H11 C11 . END
DDC C1 C2 . ADD
DDC C4 C5 . ADD
DDC 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
DDC C1 C2 double 1.390 0.020
DDC C1 C6 single 1.390 0.020
DDC O2 C1 single 1.362 0.020
DDC C2 C3 single 1.390 0.020
DDC H2 C2 single 1.083 0.020
DDC C3 C4 double 1.390 0.020
DDC H3 C3 single 1.083 0.020
DDC C4 C5 single 1.487 0.020
DDC C4 C7 single 1.500 0.020
DDC C6 C5 double 1.390 0.020
DDC C5 O1 single 1.370 0.020
DDC H6 C6 single 1.083 0.020
DDC C8 C7 single 1.510 0.020
DDC C7 O3 double 1.220 0.020
DDC C9 C8 single 1.524 0.020
DDC H81 C8 single 1.092 0.020
DDC H82 C8 single 1.092 0.020
DDC O1 C9 single 1.426 0.020
DDC C10 C9 single 1.480 0.020
DDC H9 C9 single 1.099 0.020
DDC HO2 O2 single 0.967 0.020
DDC C10 C11 double 1.390 0.020
DDC C15 C10 single 1.390 0.020
DDC C11 C12 single 1.390 0.020
DDC H11 C11 single 1.083 0.020
DDC C12 C13 double 1.390 0.020
DDC H12 C12 single 1.083 0.020
DDC C13 C14 single 1.390 0.020
DDC H13 C13 single 1.083 0.020
DDC C14 C15 double 1.390 0.020
DDC H14 C14 single 1.083 0.020
DDC H15 C15 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
DDC O3 C7 C4 120.500 3.000
DDC O3 C7 C8 120.500 3.000
DDC C4 C7 C8 120.000 3.000
DDC C7 C4 C3 120.000 3.000
DDC C7 C4 C5 120.000 3.000
DDC C3 C4 C5 120.000 3.000
DDC C4 C3 H3 120.000 3.000
DDC C4 C3 C2 120.000 3.000
DDC H3 C3 C2 120.000 3.000
DDC C3 C2 H2 120.000 3.000
DDC C3 C2 C1 120.000 3.000
DDC H2 C2 C1 120.000 3.000
DDC C7 C8 H81 109.470 3.000
DDC C7 C8 H82 109.470 3.000
DDC C7 C8 C9 109.470 3.000
DDC H81 C8 H82 107.900 3.000
DDC H81 C8 C9 109.470 3.000
DDC H82 C8 C9 109.470 3.000
DDC C8 C9 H9 108.340 3.000
DDC C8 C9 O1 109.470 3.000
DDC C8 C9 C10 109.470 3.000
DDC H9 C9 O1 109.470 3.000
DDC H9 C9 C10 109.470 3.000
DDC O1 C9 C10 109.470 3.000
DDC C9 O1 C5 120.000 3.000
DDC O1 C5 C6 120.000 3.000
DDC O1 C5 C4 120.000 3.000
DDC C6 C5 C4 120.000 3.000
DDC C5 C6 H6 120.000 3.000
DDC C5 C6 C1 120.000 3.000
DDC H6 C6 C1 120.000 3.000
DDC C6 C1 O2 120.000 3.000
DDC C6 C1 C2 120.000 3.000
DDC O2 C1 C2 120.000 3.000
DDC C1 O2 HO2 109.470 3.000
DDC C9 C10 C15 120.000 3.000
DDC C9 C10 C11 120.000 3.000
DDC C15 C10 C11 120.000 3.000
DDC C10 C15 H15 120.000 3.000
DDC C10 C15 C14 120.000 3.000
DDC H15 C15 C14 120.000 3.000
DDC C15 C14 H14 120.000 3.000
DDC C15 C14 C13 120.000 3.000
DDC H14 C14 C13 120.000 3.000
DDC C14 C13 H13 120.000 3.000
DDC C14 C13 C12 120.000 3.000
DDC H13 C13 C12 120.000 3.000
DDC C13 C12 H12 120.000 3.000
DDC C13 C12 C11 120.000 3.000
DDC H12 C12 C11 120.000 3.000
DDC C12 C11 H11 120.000 3.000
DDC C12 C11 C10 120.000 3.000
DDC 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
DDC var_1 O3 C7 C4 C3 0.000 20.000 1
DDC CONST_1 C7 C4 C5 O1 0.000 0.000 0
DDC CONST_2 C7 C4 C3 C2 180.000 0.000 0
DDC CONST_3 C4 C3 C2 C1 0.000 0.000 0
DDC var_2 O3 C7 C8 C9 -150.000 20.000 3
DDC var_3 C7 C8 C9 C10 180.000 20.000 3
DDC var_4 C8 C9 O1 C5 60.000 20.000 1
DDC var_5 C9 O1 C5 C6 150.000 20.000 1
DDC CONST_4 O1 C5 C6 C1 180.000 0.000 0
DDC CONST_5 C5 C6 C1 O2 180.000 0.000 0
DDC CONST_6 C6 C1 C2 C3 0.000 0.000 0
DDC var_6 C6 C1 O2 HO2 -90.250 20.000 1
DDC var_7 C8 C9 C10 C15 -90.237 20.000 1
DDC CONST_7 C9 C10 C11 C12 180.000 0.000 0
DDC CONST_8 C9 C10 C15 C14 180.000 0.000 0
DDC CONST_9 C10 C15 C14 C13 0.000 0.000 0
DDC CONST_10 C15 C14 C13 C12 0.000 0.000 0
DDC CONST_11 C14 C13 C12 C11 0.000 0.000 0
DDC CONST_12 C13 C12 C11 C10 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
DDC chir_01 C9 C8 O1 C10 positiv
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
DDC plan-1 C1 0.020
DDC plan-1 C2 0.020
DDC plan-1 C6 0.020
DDC plan-1 O2 0.020
DDC plan-1 C3 0.020
DDC plan-1 C4 0.020
DDC plan-1 C5 0.020
DDC plan-1 H2 0.020
DDC plan-1 H3 0.020
DDC plan-1 C7 0.020
DDC plan-1 O1 0.020
DDC plan-1 H6 0.020
DDC plan-2 C7 0.020
DDC plan-2 C4 0.020
DDC plan-2 C8 0.020
DDC plan-2 O3 0.020
DDC plan-3 C10 0.020
DDC plan-3 C9 0.020
DDC plan-3 C11 0.020
DDC plan-3 C15 0.020
DDC plan-3 C12 0.020
DDC plan-3 C13 0.020
DDC plan-3 C14 0.020
DDC plan-3 H11 0.020
DDC plan-3 H12 0.020
DDC plan-3 H13 0.020
DDC plan-3 H14 0.020
DDC plan-3 H15 0.020
# ------------------------------------------------------
|
