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
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
|
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
P29 P29 '4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2' non-polymer 41 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P29
#
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
P29 N26 N NS 0.000 0.000 0.000 0.000
P29 C25 C CSP 0.000 -0.952 -0.619 -0.014
P29 C03 C CR5 0.000 -2.153 -1.399 -0.034
P29 C02 C CR15 0.000 -2.714 -2.104 1.052
P29 H02 H H 0.000 -2.305 -2.150 2.053
P29 C04 C CR56 0.000 -2.997 -1.607 -1.135
P29 N06 N NRD6 0.000 -2.972 -1.194 -2.405
P29 C07 C CR6 0.000 -3.932 -1.560 -3.241
P29 N18 N NH1 0.000 -3.893 -1.126 -4.551
P29 HN18 H H 0.000 -4.572 -1.468 -5.216
P29 C19 C CR6 0.000 -2.915 -0.215 -4.957
P29 C24 C CR16 0.000 -2.461 0.759 -4.076
P29 H24 H H 0.000 -2.868 0.815 -3.074
P29 C23 C CR16 0.000 -1.491 1.654 -4.478
P29 H23 H H 0.000 -1.131 2.408 -3.789
P29 C22 C CR16 0.000 -0.978 1.591 -5.761
P29 H22 H H 0.000 -0.219 2.297 -6.076
P29 C21 C CR16 0.000 -1.432 0.627 -6.643
P29 H21 H H 0.000 -1.029 0.580 -7.647
P29 C20 C CR16 0.000 -2.398 -0.276 -6.245
P29 H20 H H 0.000 -2.753 -1.030 -6.937
P29 N08 N NRD6 0.000 -4.936 -2.343 -2.836
P29 C09 C CR6 0.000 -4.998 -2.772 -1.590
P29 N05 N NR56 0.000 -4.021 -2.409 -0.703
P29 N01 N NRD5 0.000 -3.809 -2.692 0.649
P29 N10 N NH1 0.000 -6.034 -3.573 -1.186
P29 HN10 H H 0.000 -6.078 -3.899 -0.231
P29 C11 C CH2 0.000 -7.076 -3.958 -2.141
P29 H111 H H 0.000 -6.626 -4.505 -2.971
P29 H112 H H 0.000 -7.569 -3.061 -2.522
P29 C12 C CH2 0.000 -8.105 -4.848 -1.439
P29 H121 H H 0.000 -8.554 -4.300 -0.608
P29 H122 H H 0.000 -7.611 -5.744 -1.058
P29 C13 C CR5 0.000 -9.178 -5.243 -2.421
P29 C17 C CR15 0.000 -10.279 -4.534 -2.736
P29 H17 H H 0.000 -10.555 -3.571 -2.324
P29 N16 N NRD5 0.000 -10.974 -5.230 -3.648
P29 C15 C CR15 0.000 -10.350 -6.347 -3.905
P29 H15 H H 0.000 -10.680 -7.109 -4.600
P29 N14 N NR15 0.000 -9.224 -6.394 -3.160
P29 HN14 H H 0.000 -8.523 -7.162 -3.150
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
P29 N26 n/a C25 START
P29 C25 N26 C03 .
P29 C03 C25 C04 .
P29 C02 C03 H02 .
P29 H02 C02 . .
P29 C04 C03 N06 .
P29 N06 C04 C07 .
P29 C07 N06 N08 .
P29 N18 C07 C19 .
P29 HN18 N18 . .
P29 C19 N18 C24 .
P29 C24 C19 C23 .
P29 H24 C24 . .
P29 C23 C24 C22 .
P29 H23 C23 . .
P29 C22 C23 C21 .
P29 H22 C22 . .
P29 C21 C22 C20 .
P29 H21 C21 . .
P29 C20 C21 H20 .
P29 H20 C20 . .
P29 N08 C07 C09 .
P29 C09 N08 N10 .
P29 N05 C09 N01 .
P29 N01 N05 . .
P29 N10 C09 C11 .
P29 HN10 N10 . .
P29 C11 N10 C12 .
P29 H111 C11 . .
P29 H112 C11 . .
P29 C12 C11 C13 .
P29 H121 C12 . .
P29 H122 C12 . .
P29 C13 C12 C17 .
P29 C17 C13 N16 .
P29 H17 C17 . .
P29 N16 C17 C15 .
P29 C15 N16 N14 .
P29 H15 C15 . .
P29 N14 C15 HN14 .
P29 HN14 N14 . END
P29 N01 C02 . ADD
P29 C04 N05 . ADD
P29 C13 N14 . ADD
P29 C19 C20 . 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
P29 N01 C02 double 1.350 0.020
P29 N01 N05 single 1.402 0.020
P29 C02 C03 single 1.387 0.020
P29 H02 C02 single 1.083 0.020
P29 C03 C25 single 1.335 0.020
P29 C04 C03 double 1.490 0.020
P29 N06 C04 single 1.355 0.020
P29 C04 N05 single 1.337 0.020
P29 N05 C09 single 1.337 0.020
P29 C07 N06 double 1.350 0.020
P29 N18 C07 single 1.350 0.020
P29 N08 C07 single 1.350 0.020
P29 C09 N08 double 1.350 0.020
P29 N10 C09 single 1.350 0.020
P29 C11 N10 single 1.450 0.020
P29 HN10 N10 single 1.010 0.020
P29 C12 C11 single 1.524 0.020
P29 H111 C11 single 1.092 0.020
P29 H112 C11 single 1.092 0.020
P29 C13 C12 single 1.510 0.020
P29 H121 C12 single 1.092 0.020
P29 H122 C12 single 1.092 0.020
P29 C13 N14 single 1.340 0.020
P29 C17 C13 double 1.387 0.020
P29 N14 C15 single 1.350 0.020
P29 HN14 N14 single 1.040 0.020
P29 C15 N16 double 1.350 0.020
P29 H15 C15 single 1.083 0.020
P29 N16 C17 single 1.350 0.020
P29 H17 C17 single 1.083 0.020
P29 C19 N18 single 1.350 0.020
P29 HN18 N18 single 1.010 0.020
P29 C19 C20 single 1.390 0.020
P29 C24 C19 double 1.390 0.020
P29 C20 C21 double 1.390 0.020
P29 H20 C20 single 1.083 0.020
P29 C21 C22 single 1.390 0.020
P29 H21 C21 single 1.083 0.020
P29 C22 C23 double 1.390 0.020
P29 H22 C22 single 1.083 0.020
P29 C23 C24 single 1.390 0.020
P29 H23 C23 single 1.083 0.020
P29 H24 C24 single 1.083 0.020
P29 C25 N26 triple 1.158 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
P29 N26 C25 C03 180.000 3.000
P29 C25 C03 C02 108.000 3.000
P29 C25 C03 C04 108.000 3.000
P29 C02 C03 C04 108.000 3.000
P29 C03 C02 H02 126.000 3.000
P29 C03 C02 N01 108.000 3.000
P29 H02 C02 N01 126.000 3.000
P29 C03 C04 N06 120.000 3.000
P29 C03 C04 N05 108.000 3.000
P29 N06 C04 N05 120.000 3.000
P29 C04 N06 C07 120.000 3.000
P29 N06 C07 N18 120.000 3.000
P29 N06 C07 N08 120.000 3.000
P29 N18 C07 N08 120.000 3.000
P29 C07 N18 HN18 120.000 3.000
P29 C07 N18 C19 120.000 3.000
P29 HN18 N18 C19 120.000 3.000
P29 N18 C19 C24 120.000 3.000
P29 N18 C19 C20 120.000 3.000
P29 C24 C19 C20 120.000 3.000
P29 C19 C24 H24 120.000 3.000
P29 C19 C24 C23 120.000 3.000
P29 H24 C24 C23 120.000 3.000
P29 C24 C23 H23 120.000 3.000
P29 C24 C23 C22 120.000 3.000
P29 H23 C23 C22 120.000 3.000
P29 C23 C22 H22 120.000 3.000
P29 C23 C22 C21 120.000 3.000
P29 H22 C22 C21 120.000 3.000
P29 C22 C21 H21 120.000 3.000
P29 C22 C21 C20 120.000 3.000
P29 H21 C21 C20 120.000 3.000
P29 C21 C20 H20 120.000 3.000
P29 C21 C20 C19 120.000 3.000
P29 H20 C20 C19 120.000 3.000
P29 C07 N08 C09 120.000 3.000
P29 N08 C09 N05 120.000 3.000
P29 N08 C09 N10 120.000 3.000
P29 N05 C09 N10 120.000 3.000
P29 C09 N05 N01 120.000 3.000
P29 C09 N05 C04 120.000 3.000
P29 N01 N05 C04 120.000 3.000
P29 N05 N01 C02 108.000 3.000
P29 C09 N10 HN10 120.000 3.000
P29 C09 N10 C11 120.000 3.000
P29 HN10 N10 C11 118.500 3.000
P29 N10 C11 H111 109.470 3.000
P29 N10 C11 H112 109.470 3.000
P29 N10 C11 C12 112.000 3.000
P29 H111 C11 H112 107.900 3.000
P29 H111 C11 C12 109.470 3.000
P29 H112 C11 C12 109.470 3.000
P29 C11 C12 H121 109.470 3.000
P29 C11 C12 H122 109.470 3.000
P29 C11 C12 C13 109.470 3.000
P29 H121 C12 H122 107.900 3.000
P29 H121 C12 C13 109.470 3.000
P29 H122 C12 C13 109.470 3.000
P29 C12 C13 C17 126.000 3.000
P29 C12 C13 N14 126.000 3.000
P29 C17 C13 N14 108.000 3.000
P29 C13 C17 H17 126.000 3.000
P29 C13 C17 N16 108.000 3.000
P29 H17 C17 N16 126.000 3.000
P29 C17 N16 C15 108.000 3.000
P29 N16 C15 H15 126.000 3.000
P29 N16 C15 N14 108.000 3.000
P29 H15 C15 N14 126.000 3.000
P29 C15 N14 HN14 126.000 3.000
P29 C15 N14 C13 108.000 3.000
P29 HN14 N14 C13 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
P29 var_1 N26 C25 C03 C04 1.440 20.000 1
P29 CONST_1 C25 C03 C02 N01 180.000 0.000 0
P29 CONST_2 C25 C03 C04 N06 0.000 0.000 0
P29 CONST_3 C03 C04 N05 C09 180.000 0.000 0
P29 CONST_4 C03 C04 N06 C07 180.000 0.000 0
P29 CONST_5 C04 N06 C07 N08 0.000 0.000 0
P29 var_2 N06 C07 N18 C19 -5.578 20.000 1
P29 var_3 C07 N18 C19 C24 -33.715 20.000 1
P29 CONST_6 N18 C19 C20 C21 180.000 0.000 0
P29 CONST_7 N18 C19 C24 C23 180.000 0.000 0
P29 CONST_8 C19 C24 C23 C22 0.000 0.000 0
P29 CONST_9 C24 C23 C22 C21 0.000 0.000 0
P29 CONST_10 C23 C22 C21 C20 0.000 0.000 0
P29 CONST_11 C22 C21 C20 C19 0.000 0.000 0
P29 CONST_12 N06 C07 N08 C09 0.000 0.000 0
P29 CONST_13 C07 N08 C09 N10 180.000 0.000 0
P29 CONST_14 N08 C09 N05 N01 180.000 0.000 0
P29 CONST_15 C09 N05 N01 C02 180.000 0.000 0
P29 CONST_16 N05 N01 C02 C03 0.000 0.000 0
P29 var_4 N08 C09 N10 C11 0.068 20.000 1
P29 var_5 C09 N10 C11 C12 179.976 20.000 3
P29 var_6 N10 C11 C12 C13 179.976 20.000 3
P29 var_7 C11 C12 C13 C17 -85.349 20.000 2
P29 CONST_17 C12 C13 N14 C15 180.000 0.000 0
P29 CONST_18 C12 C13 C17 N16 180.000 0.000 0
P29 CONST_19 C13 C17 N16 C15 0.000 0.000 0
P29 CONST_20 C17 N16 C15 N14 0.000 0.000 0
P29 CONST_21 N16 C15 N14 C13 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
P29 plan-1 N01 0.020
P29 plan-1 C02 0.020
P29 plan-1 N05 0.020
P29 plan-1 C03 0.020
P29 plan-1 H02 0.020
P29 plan-1 C04 0.020
P29 plan-1 C25 0.020
P29 plan-1 N06 0.020
P29 plan-1 C07 0.020
P29 plan-1 N08 0.020
P29 plan-1 C09 0.020
P29 plan-1 N18 0.020
P29 plan-1 N10 0.020
P29 plan-1 HN18 0.020
P29 plan-1 HN10 0.020
P29 plan-2 N10 0.020
P29 plan-2 C09 0.020
P29 plan-2 C11 0.020
P29 plan-2 HN10 0.020
P29 plan-3 C13 0.020
P29 plan-3 C12 0.020
P29 plan-3 N14 0.020
P29 plan-3 C17 0.020
P29 plan-3 C15 0.020
P29 plan-3 N16 0.020
P29 plan-3 HN14 0.020
P29 plan-3 H15 0.020
P29 plan-3 H17 0.020
P29 plan-4 N18 0.020
P29 plan-4 C07 0.020
P29 plan-4 C19 0.020
P29 plan-4 HN18 0.020
P29 plan-5 C19 0.020
P29 plan-5 N18 0.020
P29 plan-5 C20 0.020
P29 plan-5 C24 0.020
P29 plan-5 C21 0.020
P29 plan-5 C22 0.020
P29 plan-5 C23 0.020
P29 plan-5 H20 0.020
P29 plan-5 H21 0.020
P29 plan-5 H22 0.020
P29 plan-5 H23 0.020
P29 plan-5 H24 0.020
P29 plan-5 HN18 0.020
# ------------------------------------------------------
|
