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
|
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
PSP PSP '1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDIN' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSP
#
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
PSP O16 O OH1 0.000 0.000 0.000 0.000
PSP H16 H H 0.000 0.446 -0.041 0.859
PSP N15 N N 0.000 -1.350 0.388 0.180
PSP C14 C C1 0.000 -2.131 0.506 -0.844
PSP H14 H H 0.000 -1.755 0.309 -1.833
PSP C11 C CR6 0.000 -3.540 0.910 -0.656
PSP C10 C CR16 0.000 -4.050 1.170 0.622
PSP H10 H H 0.000 -3.417 1.075 1.496
PSP C9 C CR16 0.000 -5.370 1.549 0.750
PSP H9 H H 0.000 -5.772 1.760 1.733
PSP C12 C CR16 0.000 -4.402 1.042 -1.750
PSP H12 H H 0.000 -4.048 0.849 -2.756
PSP C13 C CR16 0.000 -5.710 1.423 -1.530
PSP H13 H H 0.000 -6.384 1.529 -2.370
PSP N8 N NR6 1.000 -6.149 1.658 -0.309
PSP C5 C CH2 0.000 -7.546 2.059 -0.123
PSP H6 H H 0.000 -7.888 2.607 -1.003
PSP H7 H H 0.000 -7.626 2.701 0.757
PSP C2 C CH2 0.000 -8.413 0.813 0.073
PSP H3 H H 0.000 -8.069 0.266 0.953
PSP H4 H H 0.000 -8.331 0.172 -0.807
PSP C1 C CH2 0.000 -9.871 1.231 0.267
PSP H1A H H 0.000 -10.212 1.779 -0.614
PSP H2A H H 0.000 -9.951 1.873 1.147
PSP N2 N NR6 1.000 -10.701 0.039 0.453
PSP C3 C CR16 0.000 -11.232 -0.543 -0.605
PSP H3A H H 0.000 -11.050 -0.129 -1.589
PSP C4 C CR16 0.000 -12.015 -1.671 -0.476
PSP H4A H H 0.000 -12.441 -2.147 -1.351
PSP C7 C CR16 0.000 -10.894 -0.422 1.675
PSP H7A H H 0.000 -10.439 0.087 2.516
PSP C6 C CR16 0.000 -11.668 -1.542 1.896
PSP H6A H H 0.000 -11.822 -1.914 2.901
PSP C5A C CR6 0.000 -12.252 -2.190 0.802
PSP C8 C C1 0.000 -13.089 -3.393 0.990
PSP H8 H H 0.000 -13.257 -3.783 1.980
PSP N9 N N 0.000 -13.618 -3.979 -0.033
PSP O10 O OH1 0.000 -14.421 -5.132 0.148
PSP H10A H H 0.000 -14.740 -5.447 -0.711
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
PSP O16 n/a N15 START
PSP H16 O16 . .
PSP N15 O16 C14 .
PSP C14 N15 C11 .
PSP H14 C14 . .
PSP C11 C14 C12 .
PSP C10 C11 C9 .
PSP H10 C10 . .
PSP C9 C10 H9 .
PSP H9 C9 . .
PSP C12 C11 C13 .
PSP H12 C12 . .
PSP C13 C12 N8 .
PSP H13 C13 . .
PSP N8 C13 C5 .
PSP C5 N8 C2 .
PSP H6 C5 . .
PSP H7 C5 . .
PSP C2 C5 C1 .
PSP H3 C2 . .
PSP H4 C2 . .
PSP C1 C2 N2 .
PSP H1A C1 . .
PSP H2A C1 . .
PSP N2 C1 C7 .
PSP C3 N2 C4 .
PSP H3A C3 . .
PSP C4 C3 H4A .
PSP H4A C4 . .
PSP C7 N2 C6 .
PSP H7A C7 . .
PSP C6 C7 C5A .
PSP H6A C6 . .
PSP C5A C6 C8 .
PSP C8 C5A N9 .
PSP H8 C8 . .
PSP N9 C8 O10 .
PSP O10 N9 H10A .
PSP H10A O10 . END
PSP C5A C4 . ADD
PSP N8 C9 . 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
PSP N2 C1 single 1.465 0.020
PSP C1 C2 single 1.524 0.020
PSP H1A C1 single 1.092 0.020
PSP H2A C1 single 1.092 0.020
PSP C8 C5A single 1.480 0.020
PSP C5A C4 single 1.390 0.020
PSP C5A C6 double 1.390 0.020
PSP O10 N9 single 1.392 0.020
PSP H10A O10 single 0.967 0.020
PSP N9 C8 double 1.260 0.020
PSP H8 C8 single 1.077 0.020
PSP C4 C3 double 1.390 0.020
PSP H4A C4 single 1.083 0.020
PSP C3 N2 single 1.337 0.020
PSP H3A C3 single 1.083 0.020
PSP C7 N2 double 1.337 0.020
PSP C6 C7 single 1.390 0.020
PSP H7A C7 single 1.083 0.020
PSP H6A C6 single 1.083 0.020
PSP C2 C5 single 1.524 0.020
PSP H3 C2 single 1.092 0.020
PSP H4 C2 single 1.092 0.020
PSP C5 N8 single 1.465 0.020
PSP H6 C5 single 1.092 0.020
PSP H7 C5 single 1.092 0.020
PSP N8 C9 double 1.337 0.020
PSP N8 C13 single 1.337 0.020
PSP C9 C10 single 1.390 0.020
PSP H9 C9 single 1.083 0.020
PSP C10 C11 double 1.390 0.020
PSP H10 C10 single 1.083 0.020
PSP C12 C11 single 1.390 0.020
PSP C11 C14 single 1.480 0.020
PSP C13 C12 double 1.390 0.020
PSP H12 C12 single 1.083 0.020
PSP H13 C13 single 1.083 0.020
PSP C14 N15 double 1.260 0.020
PSP H14 C14 single 1.077 0.020
PSP N15 O16 single 1.392 0.020
PSP H16 O16 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
PSP H16 O16 N15 109.470 3.000
PSP O16 N15 C14 120.000 3.000
PSP N15 C14 H14 120.000 3.000
PSP N15 C14 C11 120.000 3.000
PSP H14 C14 C11 120.000 3.000
PSP C14 C11 C10 120.000 3.000
PSP C14 C11 C12 120.000 3.000
PSP C10 C11 C12 120.000 3.000
PSP C11 C10 H10 120.000 3.000
PSP C11 C10 C9 120.000 3.000
PSP H10 C10 C9 120.000 3.000
PSP C10 C9 H9 120.000 3.000
PSP C10 C9 N8 120.000 3.000
PSP H9 C9 N8 120.000 3.000
PSP C11 C12 H12 120.000 3.000
PSP C11 C12 C13 120.000 3.000
PSP H12 C12 C13 120.000 3.000
PSP C12 C13 H13 120.000 3.000
PSP C12 C13 N8 120.000 3.000
PSP H13 C13 N8 120.000 3.000
PSP C13 N8 C5 120.000 3.000
PSP C13 N8 C9 120.000 3.000
PSP C5 N8 C9 120.000 3.000
PSP N8 C5 H6 109.470 3.000
PSP N8 C5 H7 109.470 3.000
PSP N8 C5 C2 109.470 3.000
PSP H6 C5 H7 107.900 3.000
PSP H6 C5 C2 109.470 3.000
PSP H7 C5 C2 109.470 3.000
PSP C5 C2 H3 109.470 3.000
PSP C5 C2 H4 109.470 3.000
PSP C5 C2 C1 111.000 3.000
PSP H3 C2 H4 107.900 3.000
PSP H3 C2 C1 109.470 3.000
PSP H4 C2 C1 109.470 3.000
PSP C2 C1 H1A 109.470 3.000
PSP C2 C1 H2A 109.470 3.000
PSP C2 C1 N2 109.470 3.000
PSP H1A C1 H2A 107.900 3.000
PSP H1A C1 N2 109.470 3.000
PSP H2A C1 N2 109.470 3.000
PSP C1 N2 C3 120.000 3.000
PSP C1 N2 C7 120.000 3.000
PSP C3 N2 C7 120.000 3.000
PSP N2 C3 H3A 120.000 3.000
PSP N2 C3 C4 120.000 3.000
PSP H3A C3 C4 120.000 3.000
PSP C3 C4 H4A 120.000 3.000
PSP C3 C4 C5A 120.000 3.000
PSP H4A C4 C5A 120.000 3.000
PSP N2 C7 H7A 120.000 3.000
PSP N2 C7 C6 120.000 3.000
PSP H7A C7 C6 120.000 3.000
PSP C7 C6 H6A 120.000 3.000
PSP C7 C6 C5A 120.000 3.000
PSP H6A C6 C5A 120.000 3.000
PSP C6 C5A C8 120.000 3.000
PSP C6 C5A C4 120.000 3.000
PSP C8 C5A C4 120.000 3.000
PSP C5A C8 H8 120.000 3.000
PSP C5A C8 N9 120.000 3.000
PSP H8 C8 N9 120.000 3.000
PSP C8 N9 O10 120.000 3.000
PSP N9 O10 H10A 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
PSP var_1 H16 O16 N15 C14 179.954 20.000 1
PSP CONST_1 O16 N15 C14 C11 179.982 0.000 0
PSP var_2 N15 C14 C11 C12 -179.962 20.000 1
PSP CONST_2 C14 C11 C10 C9 180.000 0.000 0
PSP CONST_3 C11 C10 C9 N8 0.000 0.000 0
PSP CONST_4 C14 C11 C12 C13 180.000 0.000 0
PSP CONST_5 C11 C12 C13 N8 0.000 0.000 0
PSP CONST_6 C12 C13 N8 C5 180.000 0.000 0
PSP CONST_7 C13 N8 C9 C10 0.000 0.000 0
PSP var_3 C13 N8 C5 C2 90.008 20.000 1
PSP var_4 N8 C5 C2 C1 -179.982 20.000 3
PSP var_5 C5 C2 C1 N2 179.978 20.000 3
PSP var_6 C2 C1 N2 C7 89.982 20.000 1
PSP CONST_8 C1 N2 C3 C4 180.000 0.000 0
PSP CONST_9 N2 C3 C4 C5A 0.000 0.000 0
PSP CONST_10 C1 N2 C7 C6 180.000 0.000 0
PSP CONST_11 N2 C7 C6 C5A 0.000 0.000 0
PSP CONST_12 C7 C6 C5A C8 180.000 0.000 0
PSP CONST_13 C6 C5A C4 C3 0.000 0.000 0
PSP var_7 C6 C5A C8 N9 -179.930 20.000 1
PSP CONST_14 C5A C8 N9 O10 -179.953 0.000 0
PSP var_8 C8 N9 O10 H10A 179.953 20.000 1
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
PSP plan-1 C5A 0.020
PSP plan-1 C8 0.020
PSP plan-1 C4 0.020
PSP plan-1 C6 0.020
PSP plan-1 C3 0.020
PSP plan-1 N2 0.020
PSP plan-1 C7 0.020
PSP plan-1 H4A 0.020
PSP plan-1 H3A 0.020
PSP plan-1 C1 0.020
PSP plan-1 H7A 0.020
PSP plan-1 H6A 0.020
PSP plan-1 H8 0.020
PSP plan-2 N9 0.020
PSP plan-2 O10 0.020
PSP plan-2 C8 0.020
PSP plan-2 C5A 0.020
PSP plan-2 H8 0.020
PSP plan-3 N8 0.020
PSP plan-3 C5 0.020
PSP plan-3 C9 0.020
PSP plan-3 C13 0.020
PSP plan-3 C10 0.020
PSP plan-3 C11 0.020
PSP plan-3 C12 0.020
PSP plan-3 H9 0.020
PSP plan-3 H10 0.020
PSP plan-3 C14 0.020
PSP plan-3 H12 0.020
PSP plan-3 H13 0.020
PSP plan-3 H14 0.020
PSP plan-4 C14 0.020
PSP plan-4 C11 0.020
PSP plan-4 N15 0.020
PSP plan-4 H14 0.020
PSP plan-4 O16 0.020
# ------------------------------------------------------
|
