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
|
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
224 224 '1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-' non-polymer 37 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_224
#
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
224 CL CL CL 0.000 0.000 0.000 0.000
224 C15 C CR6 0.000 -1.601 0.117 -0.618
224 C14 C CR16 0.000 -2.586 0.777 0.115
224 H14 H H 0.000 -2.344 1.216 1.075
224 C11 C CR16 0.000 -3.884 0.873 -0.387
224 H11 H H 0.000 -4.652 1.385 0.179
224 C13 C CR16 0.000 -1.914 -0.448 -1.855
224 H13 H H 0.000 -1.149 -0.960 -2.425
224 C12 C CR16 0.000 -3.212 -0.354 -2.357
224 H12 H H 0.000 -3.459 -0.791 -3.316
224 C10 C CR6 0.000 -4.182 0.306 -1.617
224 C9 C CH2 0.000 -5.584 0.408 -2.160
224 H91 H H 0.000 -5.533 0.432 -3.250
224 H92 H H 0.000 -6.029 1.337 -1.797
224 C8 C CH2 0.000 -6.442 -0.777 -1.714
224 H81 H H 0.000 -6.458 -0.802 -0.622
224 H82 H H 0.000 -5.988 -1.695 -2.092
224 C5 C CT 0.000 -7.867 -0.659 -2.241
224 O2 O O2 0.000 -8.461 0.550 -1.741
224 C6 C CH2 0.000 -9.391 0.114 -0.752
224 H61 H H 0.000 -10.260 0.772 -0.679
224 H62 H H 0.000 -8.932 0.008 0.233
224 C7 C CH2 0.000 -9.824 -1.236 -1.253
224 H72 H H 0.000 -10.574 -1.166 -2.044
224 H71 H H 0.000 -10.201 -1.876 -0.452
224 O1 O O2 0.000 -8.622 -1.793 -1.783
224 C4 C CH2 0.000 -7.892 -0.619 -3.764
224 H41 H H 0.000 -7.443 -1.543 -4.136
224 H42 H H 0.000 -7.293 0.233 -4.092
224 N1 N NR5 0.000 -9.246 -0.492 -4.286
224 C3 C CR15 0.000 -10.077 -1.521 -4.599
224 H3 H H 0.000 -9.821 -2.567 -4.493
224 N2 N NRD5 0.000 -11.233 -1.082 -5.047
224 C2 C CR15 0.000 -11.123 0.285 -5.016
224 H2 H H 0.000 -11.905 0.969 -5.322
224 C1 C CR15 0.000 -9.891 0.675 -4.545
224 H1 H H 0.000 -9.520 1.683 -4.411
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
224 CL n/a C15 START
224 C15 CL C13 .
224 C14 C15 C11 .
224 H14 C14 . .
224 C11 C14 H11 .
224 H11 C11 . .
224 C13 C15 C12 .
224 H13 C13 . .
224 C12 C13 C10 .
224 H12 C12 . .
224 C10 C12 C9 .
224 C9 C10 C8 .
224 H91 C9 . .
224 H92 C9 . .
224 C8 C9 C5 .
224 H81 C8 . .
224 H82 C8 . .
224 C5 C8 C4 .
224 O2 C5 C6 .
224 C6 O2 C7 .
224 H61 C6 . .
224 H62 C6 . .
224 C7 C6 O1 .
224 H72 C7 . .
224 H71 C7 . .
224 O1 C7 . .
224 C4 C5 N1 .
224 H41 C4 . .
224 H42 C4 . .
224 N1 C4 C3 .
224 C3 N1 N2 .
224 H3 C3 . .
224 N2 C3 C2 .
224 C2 N2 C1 .
224 H2 C2 . .
224 C1 C2 H1 .
224 H1 C1 . END
224 C1 N1 . ADD
224 C5 O1 . ADD
224 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
224 C1 N1 single 1.337 0.020
224 C1 C2 double 1.380 0.020
224 H1 C1 single 1.083 0.020
224 C3 N1 single 1.337 0.020
224 N1 C4 single 1.462 0.020
224 C2 N2 single 1.350 0.020
224 H2 C2 single 1.083 0.020
224 N2 C3 double 1.350 0.020
224 H3 C3 single 1.083 0.020
224 C4 C5 single 1.524 0.020
224 H41 C4 single 1.092 0.020
224 H42 C4 single 1.092 0.020
224 O2 C5 single 1.426 0.020
224 C5 C8 single 1.524 0.020
224 C5 O1 single 1.426 0.020
224 O1 C7 single 1.426 0.020
224 C6 O2 single 1.426 0.020
224 C7 C6 single 1.524 0.020
224 H61 C6 single 1.092 0.020
224 H62 C6 single 1.092 0.020
224 H71 C7 single 1.092 0.020
224 H72 C7 single 1.092 0.020
224 C8 C9 single 1.524 0.020
224 H81 C8 single 1.092 0.020
224 H82 C8 single 1.092 0.020
224 C9 C10 single 1.511 0.020
224 H91 C9 single 1.092 0.020
224 H92 C9 single 1.092 0.020
224 C10 C11 double 1.390 0.020
224 C10 C12 single 1.390 0.020
224 C11 C14 single 1.390 0.020
224 H11 C11 single 1.083 0.020
224 C12 C13 double 1.390 0.020
224 H12 C12 single 1.083 0.020
224 C13 C15 single 1.390 0.020
224 H13 C13 single 1.083 0.020
224 C14 C15 double 1.390 0.020
224 H14 C14 single 1.083 0.020
224 C15 CL single 1.795 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
224 CL C15 C14 120.000 3.000
224 CL C15 C13 120.000 3.000
224 C14 C15 C13 120.000 3.000
224 C15 C14 H14 120.000 3.000
224 C15 C14 C11 120.000 3.000
224 H14 C14 C11 120.000 3.000
224 C14 C11 H11 120.000 3.000
224 C14 C11 C10 120.000 3.000
224 H11 C11 C10 120.000 3.000
224 C15 C13 H13 120.000 3.000
224 C15 C13 C12 120.000 3.000
224 H13 C13 C12 120.000 3.000
224 C13 C12 H12 120.000 3.000
224 C13 C12 C10 120.000 3.000
224 H12 C12 C10 120.000 3.000
224 C12 C10 C9 120.000 3.000
224 C12 C10 C11 120.000 3.000
224 C9 C10 C11 120.000 3.000
224 C10 C9 H91 109.470 3.000
224 C10 C9 H92 109.470 3.000
224 C10 C9 C8 109.470 3.000
224 H91 C9 H92 107.900 3.000
224 H91 C9 C8 109.470 3.000
224 H92 C9 C8 109.470 3.000
224 C9 C8 H81 109.470 3.000
224 C9 C8 H82 109.470 3.000
224 C9 C8 C5 111.000 3.000
224 H81 C8 H82 107.900 3.000
224 H81 C8 C5 109.470 3.000
224 H82 C8 C5 109.470 3.000
224 C8 C5 O2 109.470 3.000
224 C8 C5 C4 111.000 3.000
224 C8 C5 O1 109.470 3.000
224 O2 C5 C4 109.470 3.000
224 O2 C5 O1 109.500 3.000
224 C4 C5 O1 109.470 3.000
224 C5 O2 C6 111.800 3.000
224 O2 C6 H61 109.470 3.000
224 O2 C6 H62 109.470 3.000
224 O2 C6 C7 109.470 3.000
224 H61 C6 H62 107.900 3.000
224 H61 C6 C7 109.470 3.000
224 H62 C6 C7 109.470 3.000
224 C6 C7 H72 109.470 3.000
224 C6 C7 H71 109.470 3.000
224 C6 C7 O1 109.470 3.000
224 H72 C7 H71 107.900 3.000
224 H72 C7 O1 109.470 3.000
224 H71 C7 O1 109.470 3.000
224 C7 O1 C5 111.800 3.000
224 C5 C4 H41 109.470 3.000
224 C5 C4 H42 109.470 3.000
224 C5 C4 N1 109.500 3.000
224 H41 C4 H42 107.900 3.000
224 H41 C4 N1 109.500 3.000
224 H42 C4 N1 109.500 3.000
224 C4 N1 C3 126.000 3.000
224 C4 N1 C1 126.000 3.000
224 C3 N1 C1 108.000 3.000
224 N1 C3 H3 126.000 3.000
224 N1 C3 N2 108.000 3.000
224 H3 C3 N2 126.000 3.000
224 C3 N2 C2 108.000 3.000
224 N2 C2 H2 126.000 3.000
224 N2 C2 C1 108.000 3.000
224 H2 C2 C1 126.000 3.000
224 C2 C1 H1 126.000 3.000
224 C2 C1 N1 108.000 3.000
224 H1 C1 N1 126.000 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
224 CONST_1 CL C15 C14 C11 180.000 0.000 0
224 CONST_2 C15 C14 C11 C10 0.000 0.000 0
224 CONST_3 CL C15 C13 C12 180.000 0.000 0
224 CONST_4 C15 C13 C12 C10 0.000 0.000 0
224 CONST_5 C13 C12 C10 C9 180.000 0.000 0
224 CONST_6 C12 C10 C11 C14 0.000 0.000 0
224 var_1 C12 C10 C9 C8 90.031 20.000 2
224 var_2 C10 C9 C8 C5 178.950 20.000 3
224 var_3 C9 C8 C5 C4 59.949 20.000 1
224 var_4 C8 C5 O1 C7 120.000 20.000 1
224 var_5 C8 C5 O2 C6 -120.000 20.000 1
224 var_6 C5 O2 C6 C7 -30.000 20.000 1
224 var_7 O2 C6 C7 O1 30.000 20.000 3
224 var_8 C6 C7 O1 C5 -30.000 20.000 1
224 var_9 C8 C5 C4 N1 -179.358 20.000 1
224 var_10 C5 C4 N1 C3 -90.044 20.000 1
224 CONST_7 C4 N1 C3 N2 180.000 0.000 0
224 CONST_8 N1 C3 N2 C2 0.000 0.000 0
224 CONST_9 C3 N2 C2 C1 0.000 0.000 0
224 CONST_10 N2 C2 C1 N1 0.000 0.000 0
224 CONST_11 C2 C1 N1 C4 180.000 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
224 chir_01 C5 C4 O1 O2 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
224 plan-1 C1 0.020
224 plan-1 N1 0.020
224 plan-1 C2 0.020
224 plan-1 H1 0.020
224 plan-1 N2 0.020
224 plan-1 C3 0.020
224 plan-1 C4 0.020
224 plan-1 H2 0.020
224 plan-1 H3 0.020
224 plan-2 C10 0.020
224 plan-2 C9 0.020
224 plan-2 C11 0.020
224 plan-2 C12 0.020
224 plan-2 C13 0.020
224 plan-2 C14 0.020
224 plan-2 C15 0.020
224 plan-2 H11 0.020
224 plan-2 H12 0.020
224 plan-2 H13 0.020
224 plan-2 H14 0.020
224 plan-2 CL 0.020
# ------------------------------------------------------
|
