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
|
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
P32 P32 '4-{[(2S)-3-(tert-butylamino)-2-hydro' non-polymer 42 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P32
#
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
P32 N3 N NS 0.000 0.000 0.000 0.000
P32 C16 C CSP 0.000 0.655 -0.445 -0.817
P32 C1 C CR5 0.000 1.418 -0.881 -1.956
P32 N1 N NRD5 0.000 0.914 -1.206 -3.133
P32 C8 C CR56 0.000 1.928 -1.585 -3.904
P32 C7 C CR16 0.000 2.012 -2.041 -5.213
P32 H7 H H 0.000 1.119 -2.145 -5.816
P32 C6 C CR16 0.000 3.263 -2.365 -5.744
P32 H6 H H 0.000 3.333 -2.717 -6.766
P32 C5 C CR16 0.000 4.419 -2.245 -4.982
P32 H5 H H 0.000 5.383 -2.502 -5.403
P32 C2 C CH2 0.000 2.750 -1.012 -1.940
P32 H1 H H 0.000 3.066 -1.730 -1.181
P32 H2 H H 0.000 3.238 -0.052 -1.758
P32 C3 C CR56 0.000 3.087 -1.459 -3.143
P32 C4 C CR6 0.000 4.320 -1.791 -3.679
P32 O1 O O2 0.000 5.420 -1.716 -2.902
P32 C9 C CH2 0.000 6.621 -1.162 -3.403
P32 H9C1 H H 0.000 6.452 -0.200 -3.891
P32 H9C2 H H 0.000 7.121 -1.839 -4.100
P32 C10 C CH1 0.000 7.494 -0.963 -2.173
P32 H10 H H 0.000 7.210 -1.674 -1.385
P32 O2 O OH1 0.000 8.821 -1.182 -2.570
P32 HA H H 0.000 8.893 -1.036 -3.521
P32 C11 C CH2 0.000 7.245 0.488 -1.700
P32 H111 H H 0.000 6.267 0.547 -1.217
P32 H112 H H 0.000 7.265 1.158 -2.562
P32 N2 N NH1 0.000 8.284 0.884 -0.751
P32 HB H H 0.000 9.121 0.346 -0.579
P32 C12 C CT 0.000 7.972 2.157 -0.071
P32 C15 C CH3 0.000 9.273 2.644 0.603
P32 H153 H H 0.000 9.889 3.124 -0.114
P32 H152 H H 0.000 9.039 3.330 1.378
P32 H151 H H 0.000 9.794 1.817 1.014
P32 C14 C CH3 0.000 7.528 3.232 -1.097
P32 H143 H H 0.000 8.380 3.731 -1.485
P32 H142 H H 0.000 7.002 2.771 -1.895
P32 H141 H H 0.000 6.894 3.939 -0.625
P32 C13 C CH3 0.000 6.873 1.935 1.007
P32 H133 H H 0.000 6.563 2.869 1.404
P32 H132 H H 0.000 6.036 1.447 0.573
P32 H131 H H 0.000 7.255 1.333 1.793
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
P32 N3 n/a C16 START
P32 C16 N3 C1 .
P32 C1 C16 C2 .
P32 N1 C1 C8 .
P32 C8 N1 C7 .
P32 C7 C8 C6 .
P32 H7 C7 . .
P32 C6 C7 C5 .
P32 H6 C6 . .
P32 C5 C6 H5 .
P32 H5 C5 . .
P32 C2 C1 C3 .
P32 H1 C2 . .
P32 H2 C2 . .
P32 C3 C2 C4 .
P32 C4 C3 O1 .
P32 O1 C4 C9 .
P32 C9 O1 C10 .
P32 H9C1 C9 . .
P32 H9C2 C9 . .
P32 C10 C9 C11 .
P32 H10 C10 . .
P32 O2 C10 HA .
P32 HA O2 . .
P32 C11 C10 N2 .
P32 H111 C11 . .
P32 H112 C11 . .
P32 N2 C11 C12 .
P32 HB N2 . .
P32 C12 N2 C13 .
P32 C15 C12 H151 .
P32 H153 C15 . .
P32 H152 C15 . .
P32 H151 C15 . .
P32 C14 C12 H141 .
P32 H143 C14 . .
P32 H142 C14 . .
P32 H141 C14 . .
P32 C13 C12 H131 .
P32 H133 C13 . .
P32 H132 C13 . .
P32 H131 C13 . END
P32 C4 C5 . ADD
P32 C8 C3 . 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
P32 C16 N3 triple 1.158 0.020
P32 C1 C16 single 1.335 0.020
P32 N1 C1 double 1.350 0.020
P32 C8 N1 single 1.350 0.020
P32 C2 C1 single 1.510 0.020
P32 C3 C2 single 1.457 0.020
P32 C4 C3 single 1.490 0.020
P32 C8 C3 double 1.490 0.020
P32 C4 C5 double 1.390 0.020
P32 O1 C4 single 1.370 0.020
P32 C5 C6 single 1.390 0.020
P32 C6 C7 double 1.390 0.020
P32 C7 C8 single 1.390 0.020
P32 C9 O1 single 1.426 0.020
P32 C10 C9 single 1.524 0.020
P32 O2 C10 single 1.432 0.020
P32 C11 C10 single 1.524 0.020
P32 N2 C11 single 1.450 0.020
P32 C12 N2 single 1.450 0.020
P32 C13 C12 single 1.524 0.020
P32 C14 C12 single 1.524 0.020
P32 C15 C12 single 1.524 0.020
P32 H2 C2 single 1.092 0.020
P32 H1 C2 single 1.092 0.020
P32 H5 C5 single 1.083 0.020
P32 H6 C6 single 1.083 0.020
P32 H7 C7 single 1.083 0.020
P32 H9C1 C9 single 1.092 0.020
P32 H9C2 C9 single 1.092 0.020
P32 H10 C10 single 1.099 0.020
P32 HA O2 single 0.967 0.020
P32 H111 C11 single 1.092 0.020
P32 H112 C11 single 1.092 0.020
P32 HB N2 single 1.010 0.020
P32 H131 C13 single 1.059 0.020
P32 H132 C13 single 1.059 0.020
P32 H133 C13 single 1.059 0.020
P32 H141 C14 single 1.059 0.020
P32 H142 C14 single 1.059 0.020
P32 H143 C14 single 1.059 0.020
P32 H151 C15 single 1.059 0.020
P32 H152 C15 single 1.059 0.020
P32 H153 C15 single 1.059 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
P32 N3 C16 C1 180.000 3.000
P32 C16 C1 N1 108.000 3.000
P32 C16 C1 C2 108.000 3.000
P32 N1 C1 C2 126.000 3.000
P32 C1 N1 C8 108.000 3.000
P32 N1 C8 C7 132.000 3.000
P32 N1 C8 C3 108.000 3.000
P32 C7 C8 C3 120.000 3.000
P32 C8 C7 H7 120.000 3.000
P32 C8 C7 C6 120.000 3.000
P32 H7 C7 C6 120.000 3.000
P32 C7 C6 H6 120.000 3.000
P32 C7 C6 C5 120.000 3.000
P32 H6 C6 C5 120.000 3.000
P32 C6 C5 H5 120.000 3.000
P32 C6 C5 C4 120.000 3.000
P32 H5 C5 C4 120.000 3.000
P32 C1 C2 H1 109.470 3.000
P32 C1 C2 H2 109.470 3.000
P32 C1 C2 C3 109.500 3.000
P32 H1 C2 H2 107.900 3.000
P32 H1 C2 C3 109.500 3.000
P32 H2 C2 C3 109.500 3.000
P32 C2 C3 C4 120.000 3.000
P32 C2 C3 C8 120.000 3.000
P32 C4 C3 C8 120.000 3.000
P32 C3 C4 O1 120.000 3.000
P32 C3 C4 C5 120.000 3.000
P32 O1 C4 C5 120.000 3.000
P32 C4 O1 C9 120.000 3.000
P32 O1 C9 H9C1 109.470 3.000
P32 O1 C9 H9C2 109.470 3.000
P32 O1 C9 C10 109.470 3.000
P32 H9C1 C9 H9C2 107.900 3.000
P32 H9C1 C9 C10 109.470 3.000
P32 H9C2 C9 C10 109.470 3.000
P32 C9 C10 H10 108.340 3.000
P32 C9 C10 O2 109.470 3.000
P32 C9 C10 C11 109.470 3.000
P32 H10 C10 O2 109.470 3.000
P32 H10 C10 C11 108.340 3.000
P32 O2 C10 C11 109.470 3.000
P32 C10 O2 HA 109.470 3.000
P32 C10 C11 H111 109.470 3.000
P32 C10 C11 H112 109.470 3.000
P32 C10 C11 N2 110.000 3.000
P32 H111 C11 H112 107.900 3.000
P32 H111 C11 N2 109.470 3.000
P32 H112 C11 N2 109.470 3.000
P32 C11 N2 HB 118.500 3.000
P32 C11 N2 C12 120.000 3.000
P32 HB N2 C12 118.500 3.000
P32 N2 C12 C15 110.000 3.000
P32 N2 C12 C14 110.000 3.000
P32 N2 C12 C13 110.000 3.000
P32 C15 C12 C14 111.000 3.000
P32 C15 C12 C13 111.000 3.000
P32 C14 C12 C13 111.000 3.000
P32 C12 C15 H153 109.470 3.000
P32 C12 C15 H152 109.470 3.000
P32 C12 C15 H151 109.470 3.000
P32 H153 C15 H152 109.470 3.000
P32 H153 C15 H151 109.470 3.000
P32 H152 C15 H151 109.470 3.000
P32 C12 C14 H143 109.470 3.000
P32 C12 C14 H142 109.470 3.000
P32 C12 C14 H141 109.470 3.000
P32 H143 C14 H142 109.470 3.000
P32 H143 C14 H141 109.470 3.000
P32 H142 C14 H141 109.470 3.000
P32 C12 C13 H133 109.470 3.000
P32 C12 C13 H132 109.470 3.000
P32 C12 C13 H131 109.470 3.000
P32 H133 C13 H132 109.470 3.000
P32 H133 C13 H131 109.470 3.000
P32 H132 C13 H131 109.470 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
P32 var_1 N3 C16 C1 C2 125.159 20.000 1
P32 CONST_1 C16 C1 N1 C8 180.000 0.000 0
P32 CONST_2 C1 N1 C8 C7 180.000 0.000 0
P32 CONST_3 N1 C8 C3 C2 0.000 0.000 0
P32 CONST_4 N1 C8 C7 C6 180.000 0.000 0
P32 CONST_5 C8 C7 C6 C5 0.000 0.000 0
P32 CONST_6 C7 C6 C5 C4 0.000 0.000 0
P32 CONST_7 C16 C1 C2 C3 180.000 0.000 0
P32 CONST_8 C1 C2 C3 C4 180.000 0.000 0
P32 CONST_9 C2 C3 C4 O1 0.000 0.000 0
P32 CONST_10 C3 C4 C5 C6 0.000 0.000 0
P32 var_2 C3 C4 O1 C9 -137.111 20.000 1
P32 var_3 C4 O1 C9 C10 167.399 20.000 1
P32 var_4 O1 C9 C10 C11 -93.207 20.000 3
P32 var_5 C9 C10 O2 HA 23.365 20.000 1
P32 var_6 C9 C10 C11 N2 -165.254 20.000 3
P32 var_7 C10 C11 N2 C12 -169.375 20.000 3
P32 var_8 C11 N2 C12 C13 75.105 20.000 1
P32 var_9 N2 C12 C15 H151 -39.169 20.000 1
P32 var_10 N2 C12 C14 H141 153.321 20.000 1
P32 var_11 N2 C12 C13 H131 67.290 20.000 1
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
P32 chir_01 C10 O2 C11 C9 negativ
P32 chir_02 C12 N2 C15 C13 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
P32 plan-1 N2 0.020
P32 plan-1 C11 0.020
P32 plan-1 C12 0.020
P32 plan-1 HB 0.020
P32 plan-2 C4 0.020
P32 plan-2 O1 0.020
P32 plan-2 C5 0.020
P32 plan-2 C3 0.020
P32 plan-2 C6 0.020
P32 plan-2 C7 0.020
P32 plan-2 H5 0.020
P32 plan-2 H6 0.020
P32 plan-2 C8 0.020
P32 plan-2 H7 0.020
P32 plan-2 N1 0.020
P32 plan-2 C1 0.020
P32 plan-2 C2 0.020
P32 plan-2 C16 0.020
# ------------------------------------------------------
|
