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
|
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
HTQ HTQ 'HOMOTROPINE ' non-polymer 41 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTQ
#
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
HTQ O12 O O -0.500 0.000 0.000 0.000
HTQ C11 C C 0.000 -1.195 -0.191 0.316
HTQ O10 O O2 -0.500 -1.813 0.671 0.978
HTQ C3 C CH1 0.000 -1.189 1.958 1.429
HTQ H31 H H 0.000 -0.412 2.244 0.705
HTQ C2 C CH2 0.000 -2.212 3.093 1.522
HTQ H22 H H 0.000 -2.763 3.170 0.582
HTQ H21 H H 0.000 -1.700 4.036 1.721
HTQ C4 C CH2 0.000 -0.515 1.752 2.834
HTQ H41 H H 0.000 0.069 2.635 3.102
HTQ H42 H H 0.000 0.138 0.877 2.813
HTQ C5 C CH1 0.000 -1.629 1.538 3.872
HTQ H51 H H 0.000 -1.231 1.245 4.853
HTQ C6 C CH2 0.000 -2.622 0.494 3.311
HTQ H61 H H 0.000 -3.128 -0.052 4.109
HTQ H62 H H 0.000 -2.129 -0.214 2.642
HTQ C7 C CH2 0.000 -3.655 1.321 2.516
HTQ H72 H H 0.000 -4.662 1.212 2.926
HTQ H71 H H 0.000 -3.663 1.048 1.458
HTQ N8 N NT 0.000 -2.418 2.796 3.939
HTQ C9 C CH3 0.000 -3.391 2.626 5.026
HTQ H93 H H 0.000 -3.980 3.502 5.112
HTQ H92 H H 0.000 -4.018 1.799 4.813
HTQ H91 H H 0.000 -2.878 2.455 5.936
HTQ C1 C CH1 0.000 -3.190 2.788 2.668
HTQ H11 H H 0.000 -4.035 3.491 2.691
HTQ C13 C CH1 0.000 -1.891 -1.460 -0.102
HTQ H131 H H 0.000 -2.308 -1.959 0.785
HTQ O20 O OH1 0.000 -0.954 -2.331 -0.741
HTQ H201 H H 0.000 -0.587 -1.892 -1.520
HTQ C14 C CR6 0.000 -3.004 -1.131 -1.063
HTQ C16 C CR16 0.000 -2.734 -0.986 -2.410
HTQ H161 H H 0.000 -1.721 -1.105 -2.775
HTQ C18 C CR16 0.000 -3.757 -0.689 -3.292
HTQ H181 H H 0.000 -3.547 -0.583 -4.349
HTQ C19 C CR16 0.000 -5.048 -0.527 -2.825
HTQ H191 H H 0.000 -5.848 -0.291 -3.515
HTQ C17 C CR16 0.000 -5.316 -0.666 -1.476
HTQ H171 H H 0.000 -6.327 -0.539 -1.110
HTQ C15 C CR16 0.000 -4.295 -0.968 -0.595
HTQ H151 H H 0.000 -4.506 -1.076 0.462
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
HTQ O12 n/a C11 START
HTQ C11 O12 C13 .
HTQ O10 C11 C3 .
HTQ C3 O10 C4 .
HTQ H31 C3 . .
HTQ C2 C3 H21 .
HTQ H22 C2 . .
HTQ H21 C2 . .
HTQ C4 C3 C5 .
HTQ H41 C4 . .
HTQ H42 C4 . .
HTQ C5 C4 N8 .
HTQ H51 C5 . .
HTQ C6 C5 C7 .
HTQ H61 C6 . .
HTQ H62 C6 . .
HTQ C7 C6 H71 .
HTQ H72 C7 . .
HTQ H71 C7 . .
HTQ N8 C5 C1 .
HTQ C9 N8 H91 .
HTQ H93 C9 . .
HTQ H92 C9 . .
HTQ H91 C9 . .
HTQ C1 N8 H11 .
HTQ H11 C1 . .
HTQ C13 C11 C14 .
HTQ H131 C13 . .
HTQ O20 C13 H201 .
HTQ H201 O20 . .
HTQ C14 C13 C16 .
HTQ C16 C14 C18 .
HTQ H161 C16 . .
HTQ C18 C16 C19 .
HTQ H181 C18 . .
HTQ C19 C18 C17 .
HTQ H191 C19 . .
HTQ C17 C19 C15 .
HTQ H171 C17 . .
HTQ C15 C17 H151 .
HTQ H151 C15 . END
HTQ C1 C2 . ADD
HTQ C1 C7 . ADD
HTQ C14 C15 . 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
HTQ C1 C2 single 1.524 0.020
HTQ C1 C7 single 1.524 0.020
HTQ C1 N8 single 1.469 0.020
HTQ H11 C1 single 1.099 0.020
HTQ C2 C3 single 1.524 0.020
HTQ H21 C2 single 1.092 0.020
HTQ H22 C2 single 1.092 0.020
HTQ C4 C3 single 1.524 0.020
HTQ C3 O10 single 1.426 0.020
HTQ H31 C3 single 1.099 0.020
HTQ C5 C4 single 1.524 0.020
HTQ H41 C4 single 1.092 0.020
HTQ H42 C4 single 1.092 0.020
HTQ C6 C5 single 1.524 0.020
HTQ N8 C5 single 1.469 0.020
HTQ H51 C5 single 1.099 0.020
HTQ C7 C6 single 1.524 0.020
HTQ H61 C6 single 1.092 0.020
HTQ H62 C6 single 1.092 0.020
HTQ H71 C7 single 1.092 0.020
HTQ H72 C7 single 1.092 0.020
HTQ C9 N8 single 1.469 0.020
HTQ H91 C9 single 1.059 0.020
HTQ H92 C9 single 1.059 0.020
HTQ H93 C9 single 1.059 0.020
HTQ O10 C11 deloc 1.454 0.020
HTQ C11 O12 deloc 1.220 0.020
HTQ C13 C11 single 1.500 0.020
HTQ C14 C13 single 1.480 0.020
HTQ O20 C13 single 1.432 0.020
HTQ H131 C13 single 1.099 0.020
HTQ C14 C15 double 1.390 0.020
HTQ C16 C14 single 1.390 0.020
HTQ C15 C17 single 1.390 0.020
HTQ H151 C15 single 1.083 0.020
HTQ C18 C16 double 1.390 0.020
HTQ H161 C16 single 1.083 0.020
HTQ C17 C19 double 1.390 0.020
HTQ H171 C17 single 1.083 0.020
HTQ C19 C18 single 1.390 0.020
HTQ H181 C18 single 1.083 0.020
HTQ H191 C19 single 1.083 0.020
HTQ H201 O20 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
HTQ O12 C11 O10 119.000 3.000
HTQ O12 C11 C13 120.500 3.000
HTQ O10 C11 C13 120.000 3.000
HTQ C11 O10 C3 111.800 3.000
HTQ O10 C3 H31 109.470 3.000
HTQ O10 C3 C2 109.470 3.000
HTQ O10 C3 C4 109.470 3.000
HTQ H31 C3 C2 108.340 3.000
HTQ H31 C3 C4 108.340 3.000
HTQ C2 C3 C4 109.470 3.000
HTQ C3 C2 H22 109.470 3.000
HTQ C3 C2 H21 109.470 3.000
HTQ C3 C2 C1 111.000 3.000
HTQ H22 C2 H21 107.900 3.000
HTQ H22 C2 C1 109.470 3.000
HTQ H21 C2 C1 109.470 3.000
HTQ C3 C4 H41 109.470 3.000
HTQ C3 C4 H42 109.470 3.000
HTQ C3 C4 C5 111.000 3.000
HTQ H41 C4 H42 107.900 3.000
HTQ H41 C4 C5 109.470 3.000
HTQ H42 C4 C5 109.470 3.000
HTQ C4 C5 H51 108.340 3.000
HTQ C4 C5 C6 109.470 3.000
HTQ C4 C5 N8 109.500 3.000
HTQ H51 C5 C6 108.340 3.000
HTQ H51 C5 N8 109.500 3.000
HTQ C6 C5 N8 109.500 3.000
HTQ C5 C6 H61 109.470 3.000
HTQ C5 C6 H62 109.470 3.000
HTQ C5 C6 C7 111.000 3.000
HTQ H61 C6 H62 107.900 3.000
HTQ H61 C6 C7 109.470 3.000
HTQ H62 C6 C7 109.470 3.000
HTQ C6 C7 H72 109.470 3.000
HTQ C6 C7 H71 109.470 3.000
HTQ C6 C7 C1 111.000 3.000
HTQ H72 C7 H71 107.900 3.000
HTQ H72 C7 C1 109.470 3.000
HTQ H71 C7 C1 109.470 3.000
HTQ C5 N8 C9 109.470 3.000
HTQ C5 N8 C1 109.500 3.000
HTQ C9 N8 C1 109.470 3.000
HTQ N8 C9 H93 109.470 3.000
HTQ N8 C9 H92 109.470 3.000
HTQ N8 C9 H91 109.470 3.000
HTQ H93 C9 H92 109.470 3.000
HTQ H93 C9 H91 109.470 3.000
HTQ H92 C9 H91 109.470 3.000
HTQ N8 C1 H11 109.500 3.000
HTQ N8 C1 C2 109.500 3.000
HTQ N8 C1 C7 109.500 3.000
HTQ C2 C1 C7 109.470 3.000
HTQ H11 C1 C2 108.340 3.000
HTQ H11 C1 C7 108.340 3.000
HTQ C11 C13 H131 108.810 3.000
HTQ C11 C13 O20 109.470 3.000
HTQ C11 C13 C14 109.500 3.000
HTQ H131 C13 O20 109.470 3.000
HTQ H131 C13 C14 109.470 3.000
HTQ O20 C13 C14 109.470 3.000
HTQ C13 O20 H201 109.470 3.000
HTQ C13 C14 C16 120.000 3.000
HTQ C13 C14 C15 120.000 3.000
HTQ C16 C14 C15 120.000 3.000
HTQ C14 C16 H161 120.000 3.000
HTQ C14 C16 C18 120.000 3.000
HTQ H161 C16 C18 120.000 3.000
HTQ C16 C18 H181 120.000 3.000
HTQ C16 C18 C19 120.000 3.000
HTQ H181 C18 C19 120.000 3.000
HTQ C18 C19 H191 120.000 3.000
HTQ C18 C19 C17 120.000 3.000
HTQ H191 C19 C17 120.000 3.000
HTQ C19 C17 H171 120.000 3.000
HTQ C19 C17 C15 120.000 3.000
HTQ H171 C17 C15 120.000 3.000
HTQ C17 C15 H151 120.000 3.000
HTQ C17 C15 C14 120.000 3.000
HTQ H151 C15 C14 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
HTQ var_1 O12 C11 O10 C3 0.004 20.000 1
HTQ var_2 C11 O10 C3 C4 -89.203 20.000 1
HTQ var_3 O10 C3 C2 C1 60.000 20.000 3
HTQ var_4 O10 C3 C4 C5 -60.000 20.000 3
HTQ var_5 C3 C4 C5 N8 -60.000 20.000 3
HTQ var_6 C4 C5 C6 C7 -88.872 20.000 3
HTQ var_7 C5 C6 C7 C1 0.047 20.000 3
HTQ var_8 C4 C5 N8 C1 60.000 20.000 1
HTQ var_9 C5 N8 C9 H91 60.001 20.000 1
HTQ var_10 C5 N8 C1 C2 -60.000 20.000 1
HTQ var_11 N8 C1 C2 C3 60.000 20.000 3
HTQ var_12 N8 C1 C7 C6 -25.221 20.000 3
HTQ var_13 O12 C11 C13 C14 -114.974 20.000 3
HTQ var_14 C11 C13 O20 H201 -59.974 20.000 1
HTQ var_15 C11 C13 C14 C16 84.691 20.000 1
HTQ CONST_1 C13 C14 C15 C17 180.000 0.000 0
HTQ CONST_2 C13 C14 C16 C18 180.000 0.000 0
HTQ CONST_3 C14 C16 C18 C19 0.000 0.000 0
HTQ CONST_4 C16 C18 C19 C17 0.000 0.000 0
HTQ CONST_5 C18 C19 C17 C15 0.000 0.000 0
HTQ CONST_6 C19 C17 C15 C14 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
HTQ chir_01 C1 C2 C7 N8 negativ
HTQ chir_02 C3 C2 C4 O10 negativ
HTQ chir_03 C5 C4 C6 N8 positiv
HTQ chir_04 N8 C1 C5 C9 positiv
HTQ chir_05 C13 C11 C14 O20 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
HTQ plan-1 C11 0.020
HTQ plan-1 O10 0.020
HTQ plan-1 O12 0.020
HTQ plan-1 C13 0.020
HTQ plan-2 C14 0.020
HTQ plan-2 C13 0.020
HTQ plan-2 C15 0.020
HTQ plan-2 C16 0.020
HTQ plan-2 C17 0.020
HTQ plan-2 C18 0.020
HTQ plan-2 C19 0.020
HTQ plan-2 H151 0.020
HTQ plan-2 H161 0.020
HTQ plan-2 H171 0.020
HTQ plan-2 H181 0.020
HTQ plan-2 H191 0.020
# ------------------------------------------------------
|
