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
|
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
PP2 PP2 '1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PP2
#
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
PP2 CL CL CL 0.000 0.000 0.000 0.000
PP2 C14 C CR6 0.000 -1.733 0.107 0.006
PP2 C13 C CR16 0.000 -2.372 0.981 -0.857
PP2 H13 H H 0.000 -1.791 1.595 -1.534
PP2 C12 C CR16 0.000 -3.749 1.070 -0.857
PP2 H12 H H 0.000 -4.249 1.753 -1.532
PP2 C15 C CR16 0.000 -2.470 -0.680 0.874
PP2 H15 H H 0.000 -1.965 -1.364 1.545
PP2 C16 C CR16 0.000 -3.847 -0.593 0.887
PP2 H16 H H 0.000 -4.422 -1.203 1.573
PP2 C11 C CR6 0.000 -4.497 0.280 0.015
PP2 C8 C CR5 0.000 -5.976 0.372 0.020
PP2 N9 N NR15 1.000 -6.686 1.474 0.087
PP2 H1 H H 0.000 -6.293 2.435 0.144
PP2 N10 N NR5 0.000 -8.050 1.163 0.069
PP2 C22 C CT 0.000 -9.141 2.139 0.128
PP2 C25 C CH3 0.000 -10.003 2.017 -1.129
PP2 H53 H H 0.000 -10.406 1.039 -1.188
PP2 H52 H H 0.000 -10.792 2.722 -1.087
PP2 H51 H H 0.000 -9.408 2.205 -1.986
PP2 C24 C CH3 0.000 -10.001 1.868 1.365
PP2 H43 H H 0.000 -10.404 0.890 1.308
PP2 H42 H H 0.000 -9.404 1.953 2.236
PP2 H41 H H 0.000 -10.790 2.573 1.409
PP2 C23 C CH3 0.000 -8.558 3.551 0.213
PP2 H33 H H 0.000 -7.962 3.740 -0.642
PP2 H32 H H 0.000 -9.346 4.258 0.255
PP2 H31 H H 0.000 -7.961 3.636 1.084
PP2 C1 C CR56 0.000 -8.205 -0.189 -0.006
PP2 C6 C CR56 0.000 -6.914 -0.748 -0.046
PP2 C5 C CR6 0.000 -6.790 -2.144 -0.130
PP2 N25 N NH2 0.000 -5.545 -2.743 -0.167
PP2 H3 H H 0.000 -5.455 -3.750 -0.081
PP2 H2 H H 0.000 -4.707 -2.182 -0.280
PP2 N4 N NRD6 0.000 -7.899 -2.876 -0.174
PP2 C3 C CR16 0.000 -9.092 -2.308 -0.140
PP2 H11 H H 0.000 -9.970 -2.941 -0.178
PP2 N2 N NRD6 0.000 -9.257 -1.006 -0.061
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
PP2 CL n/a C14 START
PP2 C14 CL C15 .
PP2 C13 C14 C12 .
PP2 H13 C13 . .
PP2 C12 C13 H12 .
PP2 H12 C12 . .
PP2 C15 C14 C16 .
PP2 H15 C15 . .
PP2 C16 C15 C11 .
PP2 H16 C16 . .
PP2 C11 C16 C8 .
PP2 C8 C11 C6 .
PP2 N9 C8 N10 .
PP2 H1 N9 . .
PP2 N10 N9 C1 .
PP2 C22 N10 C23 .
PP2 C25 C22 H51 .
PP2 H53 C25 . .
PP2 H52 C25 . .
PP2 H51 C25 . .
PP2 C24 C22 H41 .
PP2 H43 C24 . .
PP2 H42 C24 . .
PP2 H41 C24 . .
PP2 C23 C22 H31 .
PP2 H33 C23 . .
PP2 H32 C23 . .
PP2 H31 C23 . .
PP2 C1 N10 . .
PP2 C6 C8 C5 .
PP2 C5 C6 N4 .
PP2 N25 C5 H2 .
PP2 H3 N25 . .
PP2 H2 N25 . .
PP2 N4 C5 C3 .
PP2 C3 N4 N2 .
PP2 H11 C3 . .
PP2 N2 C3 . END
PP2 C1 N2 . ADD
PP2 C1 C6 . ADD
PP2 C11 C12 . 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
PP2 C1 N2 single 1.355 0.020
PP2 C1 C6 double 1.490 0.020
PP2 C1 N10 single 1.337 0.020
PP2 N2 C3 double 1.337 0.020
PP2 C3 N4 single 1.337 0.020
PP2 H11 C3 single 1.083 0.020
PP2 N4 C5 double 1.350 0.020
PP2 C5 C6 single 1.490 0.020
PP2 N25 C5 single 1.355 0.020
PP2 C6 C8 single 1.490 0.020
PP2 N9 C8 double 1.340 0.020
PP2 C8 C11 single 1.490 0.020
PP2 N10 N9 single 1.400 0.020
PP2 H1 N9 single 1.040 0.020
PP2 C22 N10 single 1.485 0.020
PP2 C11 C12 single 1.390 0.020
PP2 C11 C16 double 1.390 0.020
PP2 C12 C13 double 1.390 0.020
PP2 H12 C12 single 1.083 0.020
PP2 C13 C14 single 1.390 0.020
PP2 H13 C13 single 1.083 0.020
PP2 C15 C14 double 1.390 0.020
PP2 C14 CL single 1.795 0.020
PP2 C16 C15 single 1.390 0.020
PP2 H15 C15 single 1.083 0.020
PP2 H16 C16 single 1.083 0.020
PP2 C23 C22 single 1.524 0.020
PP2 C24 C22 single 1.524 0.020
PP2 C25 C22 single 1.524 0.020
PP2 H31 C23 single 1.059 0.020
PP2 H32 C23 single 1.059 0.020
PP2 H33 C23 single 1.059 0.020
PP2 H41 C24 single 1.059 0.020
PP2 H42 C24 single 1.059 0.020
PP2 H43 C24 single 1.059 0.020
PP2 H51 C25 single 1.059 0.020
PP2 H52 C25 single 1.059 0.020
PP2 H53 C25 single 1.059 0.020
PP2 H2 N25 single 1.010 0.020
PP2 H3 N25 single 1.010 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
PP2 CL C14 C13 120.000 3.000
PP2 CL C14 C15 120.000 3.000
PP2 C13 C14 C15 120.000 3.000
PP2 C14 C13 H13 120.000 3.000
PP2 C14 C13 C12 120.000 3.000
PP2 H13 C13 C12 120.000 3.000
PP2 C13 C12 H12 120.000 3.000
PP2 C13 C12 C11 120.000 3.000
PP2 H12 C12 C11 120.000 3.000
PP2 C14 C15 H15 120.000 3.000
PP2 C14 C15 C16 120.000 3.000
PP2 H15 C15 C16 120.000 3.000
PP2 C15 C16 H16 120.000 3.000
PP2 C15 C16 C11 120.000 3.000
PP2 H16 C16 C11 120.000 3.000
PP2 C16 C11 C8 120.000 3.000
PP2 C16 C11 C12 120.000 3.000
PP2 C8 C11 C12 120.000 3.000
PP2 C11 C8 N9 108.000 3.000
PP2 C11 C8 C6 126.000 3.000
PP2 N9 C8 C6 108.000 3.000
PP2 C8 N9 H1 126.000 3.000
PP2 C8 N9 N10 108.000 3.000
PP2 H1 N9 N10 108.000 3.000
PP2 N9 N10 C22 108.000 3.000
PP2 N9 N10 C1 108.000 3.000
PP2 C22 N10 C1 108.000 3.000
PP2 N10 C22 C25 109.500 3.000
PP2 N10 C22 C24 109.500 3.000
PP2 N10 C22 C23 109.500 3.000
PP2 C25 C22 C24 111.000 3.000
PP2 C25 C22 C23 111.000 3.000
PP2 C24 C22 C23 111.000 3.000
PP2 C22 C25 H53 109.470 3.000
PP2 C22 C25 H52 109.470 3.000
PP2 C22 C25 H51 109.470 3.000
PP2 H53 C25 H52 109.470 3.000
PP2 H53 C25 H51 109.470 3.000
PP2 H52 C25 H51 109.470 3.000
PP2 C22 C24 H43 109.470 3.000
PP2 C22 C24 H42 109.470 3.000
PP2 C22 C24 H41 109.470 3.000
PP2 H43 C24 H42 109.470 3.000
PP2 H43 C24 H41 109.470 3.000
PP2 H42 C24 H41 109.470 3.000
PP2 C22 C23 H33 109.470 3.000
PP2 C22 C23 H32 109.470 3.000
PP2 C22 C23 H31 109.470 3.000
PP2 H33 C23 H32 109.470 3.000
PP2 H33 C23 H31 109.470 3.000
PP2 H32 C23 H31 109.470 3.000
PP2 N10 C1 N2 132.000 3.000
PP2 N10 C1 C6 108.000 3.000
PP2 N2 C1 C6 120.000 3.000
PP2 C8 C6 C5 132.000 3.000
PP2 C8 C6 C1 108.000 3.000
PP2 C5 C6 C1 120.000 3.000
PP2 C6 C5 N25 120.000 3.000
PP2 C6 C5 N4 120.000 3.000
PP2 N25 C5 N4 120.000 3.000
PP2 C5 N25 H3 120.000 3.000
PP2 C5 N25 H2 120.000 3.000
PP2 H3 N25 H2 120.000 3.000
PP2 C5 N4 C3 120.000 3.000
PP2 N4 C3 H11 120.000 3.000
PP2 N4 C3 N2 120.000 3.000
PP2 H11 C3 N2 120.000 3.000
PP2 C3 N2 C1 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
PP2 CONST_1 CL C14 C13 C12 180.000 0.000 0
PP2 CONST_2 C14 C13 C12 C11 0.000 0.000 0
PP2 CONST_3 CL C14 C15 C16 180.000 0.000 0
PP2 CONST_4 C14 C15 C16 C11 0.000 0.000 0
PP2 CONST_5 C15 C16 C11 C8 180.000 0.000 0
PP2 CONST_6 C16 C11 C12 C13 0.000 0.000 0
PP2 var_1 C16 C11 C8 C6 -49.820 20.000 1
PP2 CONST_7 C11 C8 N9 N10 180.000 0.000 0
PP2 CONST_8 C8 N9 N10 C1 0.000 0.000 0
PP2 var_2 N9 N10 C22 C23 -0.046 20.000 1
PP2 var_3 N10 C22 C25 H51 -60.052 20.000 1
PP2 var_4 N10 C22 C24 H41 -179.994 20.000 1
PP2 var_5 N10 C22 C23 H31 -59.993 20.000 1
PP2 CONST_9 N9 N10 C1 N2 180.000 0.000 0
PP2 CONST_10 N10 C1 N2 C3 180.000 0.000 0
PP2 CONST_11 N10 C1 C6 C8 0.000 0.000 0
PP2 CONST_12 C11 C8 C6 C5 0.000 0.000 0
PP2 CONST_13 C8 C6 C5 N4 180.000 0.000 0
PP2 CONST_14 C6 C5 N25 H2 -9.645 0.000 0
PP2 CONST_15 C6 C5 N4 C3 0.000 0.000 0
PP2 CONST_16 C5 N4 C3 N2 0.000 0.000 0
PP2 CONST_17 N4 C3 N2 C1 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
PP2 chir_01 C22 N10 C23 C24 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
PP2 plan-1 C1 0.020
PP2 plan-1 N2 0.020
PP2 plan-1 C6 0.020
PP2 plan-1 N10 0.020
PP2 plan-1 C8 0.020
PP2 plan-1 N9 0.020
PP2 plan-1 C3 0.020
PP2 plan-1 N4 0.020
PP2 plan-1 C5 0.020
PP2 plan-1 H11 0.020
PP2 plan-1 N25 0.020
PP2 plan-1 C11 0.020
PP2 plan-1 H1 0.020
PP2 plan-1 C22 0.020
PP2 plan-1 H3 0.020
PP2 plan-1 H2 0.020
PP2 plan-2 C11 0.020
PP2 plan-2 C8 0.020
PP2 plan-2 C12 0.020
PP2 plan-2 C16 0.020
PP2 plan-2 C13 0.020
PP2 plan-2 C14 0.020
PP2 plan-2 C15 0.020
PP2 plan-2 H12 0.020
PP2 plan-2 H13 0.020
PP2 plan-2 CL 0.020
PP2 plan-2 H15 0.020
PP2 plan-2 H16 0.020
PP2 plan-3 N25 0.020
PP2 plan-3 C5 0.020
PP2 plan-3 H2 0.020
PP2 plan-3 H3 0.020
# ------------------------------------------------------
|
