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
|
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
NFP NFP '(1E,3S)-5-phenyl-1-(phenylsulfonyl)p' non-polymer 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFP
#
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
NFP O2 O OS 0.000 0.000 0.000 0.000
NFP S1 S ST 0.000 -0.336 -0.075 1.379
NFP O1 O OS 0.000 0.466 -0.746 2.339
NFP C15 C CR6 0.000 -0.500 1.588 1.941
NFP C14 C CR16 0.000 -0.341 1.882 3.282
NFP H18 H H 0.000 -0.115 1.091 3.987
NFP C13 C CR16 0.000 -0.470 3.186 3.724
NFP H17 H H 0.000 -0.346 3.417 4.774
NFP C16 C CR16 0.000 -0.788 2.596 1.040
NFP H19 H H 0.000 -0.913 2.365 -0.010
NFP C17 C CR16 0.000 -0.916 3.901 1.482
NFP H20 H H 0.000 -1.141 4.691 0.777
NFP C12 C CR16 0.000 -0.757 4.195 2.824
NFP H16 H H 0.000 -0.857 5.216 3.169
NFP C1 C C1 0.000 -1.935 -0.812 1.461
NFP H1 H H 0.000 -2.415 -0.952 2.415
NFP C2 C C1 0.000 -2.540 -1.191 0.362
NFP H3 H H 0.000 -2.058 -1.055 -0.592
NFP C3 C CH1 0.000 -3.908 -1.817 0.433
NFP H5 H H 0.000 -3.852 -2.860 0.091
NFP N1 N NH2 0.000 -4.392 -1.781 1.819
NFP H21 H H 0.000 -4.615 -2.641 2.305
NFP H6 H H 0.000 -4.506 -0.895 2.298
NFP C4 C CH2 0.000 -4.872 -1.036 -0.465
NFP H7 H H 0.000 -4.466 -0.987 -1.478
NFP H8 H H 0.000 -4.994 -0.024 -0.073
NFP C5 C CH2 0.000 -6.228 -1.743 -0.491
NFP H9 H H 0.000 -6.631 -1.793 0.523
NFP H10 H H 0.000 -6.103 -2.755 -0.882
NFP C6 C CR6 0.000 -7.178 -0.975 -1.374
NFP C11 C CR16 0.000 -7.972 0.019 -0.835
NFP H15 H H 0.000 -7.914 0.245 0.223
NFP C10 C CR16 0.000 -8.839 0.726 -1.647
NFP H14 H H 0.000 -9.457 1.510 -1.226
NFP C9 C CR16 0.000 -8.919 0.433 -2.995
NFP H13 H H 0.000 -9.601 0.985 -3.630
NFP C8 C CR16 0.000 -8.129 -0.565 -3.533
NFP H12 H H 0.000 -8.191 -0.795 -4.589
NFP C7 C CR16 0.000 -7.257 -1.270 -2.722
NFP H11 H H 0.000 -6.638 -2.052 -3.144
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
NFP O2 n/a S1 START
NFP S1 O2 C1 .
NFP O1 S1 . .
NFP C15 S1 C16 .
NFP C14 C15 C13 .
NFP H18 C14 . .
NFP C13 C14 H17 .
NFP H17 C13 . .
NFP C16 C15 C17 .
NFP H19 C16 . .
NFP C17 C16 C12 .
NFP H20 C17 . .
NFP C12 C17 H16 .
NFP H16 C12 . .
NFP C1 S1 C2 .
NFP H1 C1 . .
NFP C2 C1 C3 .
NFP H3 C2 . .
NFP C3 C2 C4 .
NFP H5 C3 . .
NFP N1 C3 H6 .
NFP H21 N1 . .
NFP H6 N1 . .
NFP C4 C3 C5 .
NFP H7 C4 . .
NFP H8 C4 . .
NFP C5 C4 C6 .
NFP H9 C5 . .
NFP H10 C5 . .
NFP C6 C5 C11 .
NFP C11 C6 C10 .
NFP H15 C11 . .
NFP C10 C11 C9 .
NFP H14 C10 . .
NFP C9 C10 C8 .
NFP H13 C9 . .
NFP C8 C9 C7 .
NFP H12 C8 . .
NFP C7 C8 H11 .
NFP H11 C7 . END
NFP C6 C7 . ADD
NFP C12 C13 . 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
NFP C2 C1 double 1.330 0.020
NFP H1 C1 single 1.077 0.020
NFP C1 S1 single 1.565 0.020
NFP C3 C2 single 1.510 0.020
NFP H3 C2 single 1.077 0.020
NFP N1 C3 single 1.450 0.020
NFP C4 C3 single 1.524 0.020
NFP H5 C3 single 1.099 0.020
NFP H6 N1 single 1.010 0.020
NFP C5 C4 single 1.524 0.020
NFP H7 C4 single 1.092 0.020
NFP H8 C4 single 1.092 0.020
NFP C6 C5 single 1.511 0.020
NFP H9 C5 single 1.092 0.020
NFP H10 C5 single 1.092 0.020
NFP C6 C7 double 1.390 0.020
NFP C11 C6 single 1.390 0.020
NFP C7 C8 single 1.390 0.020
NFP H11 C7 single 1.083 0.020
NFP C8 C9 double 1.390 0.020
NFP H12 C8 single 1.083 0.020
NFP C9 C10 single 1.390 0.020
NFP H13 C9 single 1.083 0.020
NFP C10 C11 double 1.390 0.020
NFP H14 C10 single 1.083 0.020
NFP H15 C11 single 1.083 0.020
NFP C12 C13 double 1.390 0.020
NFP C12 C17 single 1.390 0.020
NFP H16 C12 single 1.083 0.020
NFP C13 C14 single 1.390 0.020
NFP H17 C13 single 1.083 0.020
NFP C14 C15 double 1.390 0.020
NFP H18 C14 single 1.083 0.020
NFP C15 S1 single 1.595 0.020
NFP C16 C15 single 1.390 0.020
NFP O1 S1 double 1.436 0.020
NFP S1 O2 double 1.436 0.020
NFP C17 C16 double 1.390 0.020
NFP H19 C16 single 1.083 0.020
NFP H20 C17 single 1.083 0.020
NFP H21 N1 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
NFP O2 S1 O1 109.500 3.000
NFP O2 S1 C15 109.500 3.000
NFP O2 S1 C1 109.500 3.000
NFP O1 S1 C15 109.500 3.000
NFP O1 S1 C1 109.500 3.000
NFP C15 S1 C1 109.500 3.000
NFP S1 C15 C14 120.000 3.000
NFP S1 C15 C16 120.000 3.000
NFP C14 C15 C16 120.000 3.000
NFP C15 C14 H18 120.000 3.000
NFP C15 C14 C13 120.000 3.000
NFP H18 C14 C13 120.000 3.000
NFP C14 C13 H17 120.000 3.000
NFP C14 C13 C12 120.000 3.000
NFP H17 C13 C12 120.000 3.000
NFP C15 C16 H19 120.000 3.000
NFP C15 C16 C17 120.000 3.000
NFP H19 C16 C17 120.000 3.000
NFP C16 C17 H20 120.000 3.000
NFP C16 C17 C12 120.000 3.000
NFP H20 C17 C12 120.000 3.000
NFP C17 C12 H16 120.000 3.000
NFP C17 C12 C13 120.000 3.000
NFP H16 C12 C13 120.000 3.000
NFP S1 C1 H1 120.000 3.000
NFP S1 C1 C2 120.000 3.000
NFP H1 C1 C2 120.000 3.000
NFP C1 C2 H3 120.000 3.000
NFP C1 C2 C3 120.000 3.000
NFP H3 C2 C3 120.000 3.000
NFP C2 C3 H5 108.810 3.000
NFP C2 C3 N1 109.470 3.000
NFP C2 C3 C4 109.470 3.000
NFP H5 C3 N1 109.470 3.000
NFP H5 C3 C4 108.340 3.000
NFP N1 C3 C4 109.470 3.000
NFP C3 N1 H21 120.000 3.000
NFP C3 N1 H6 120.000 3.000
NFP H21 N1 H6 120.000 3.000
NFP C3 C4 H7 109.470 3.000
NFP C3 C4 H8 109.470 3.000
NFP C3 C4 C5 111.000 3.000
NFP H7 C4 H8 107.900 3.000
NFP H7 C4 C5 109.470 3.000
NFP H8 C4 C5 109.470 3.000
NFP C4 C5 H9 109.470 3.000
NFP C4 C5 H10 109.470 3.000
NFP C4 C5 C6 109.470 3.000
NFP H9 C5 H10 107.900 3.000
NFP H9 C5 C6 109.470 3.000
NFP H10 C5 C6 109.470 3.000
NFP C5 C6 C11 120.000 3.000
NFP C5 C6 C7 120.000 3.000
NFP C11 C6 C7 120.000 3.000
NFP C6 C11 H15 120.000 3.000
NFP C6 C11 C10 120.000 3.000
NFP H15 C11 C10 120.000 3.000
NFP C11 C10 H14 120.000 3.000
NFP C11 C10 C9 120.000 3.000
NFP H14 C10 C9 120.000 3.000
NFP C10 C9 H13 120.000 3.000
NFP C10 C9 C8 120.000 3.000
NFP H13 C9 C8 120.000 3.000
NFP C9 C8 H12 120.000 3.000
NFP C9 C8 C7 120.000 3.000
NFP H12 C8 C7 120.000 3.000
NFP C8 C7 H11 120.000 3.000
NFP C8 C7 C6 120.000 3.000
NFP H11 C7 C6 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
NFP var_1 O2 S1 C15 C16 23.553 20.000 1
NFP CONST_1 S1 C15 C14 C13 180.000 0.000 0
NFP CONST_2 C15 C14 C13 C12 0.000 0.000 0
NFP CONST_3 S1 C15 C16 C17 180.000 0.000 0
NFP CONST_4 C15 C16 C17 C12 0.000 0.000 0
NFP CONST_5 C16 C17 C12 C13 0.000 0.000 0
NFP CONST_6 C17 C12 C13 C14 0.000 0.000 0
NFP var_2 O2 S1 C1 C2 1.493 20.000 1
NFP CONST_7 S1 C1 C2 C3 -179.776 0.000 0
NFP var_3 C1 C2 C3 C4 125.019 20.000 1
NFP var_4 C2 C3 N1 H6 60.014 20.000 1
NFP var_5 C2 C3 C4 C5 175.026 20.000 3
NFP var_6 C3 C4 C5 C6 179.982 20.000 3
NFP var_7 C4 C5 C6 C11 -90.250 20.000 2
NFP CONST_8 C5 C6 C7 C8 180.000 0.000 0
NFP CONST_9 C5 C6 C11 C10 180.000 0.000 0
NFP CONST_10 C6 C11 C10 C9 0.000 0.000 0
NFP CONST_11 C11 C10 C9 C8 0.000 0.000 0
NFP CONST_12 C10 C9 C8 C7 0.000 0.000 0
NFP CONST_13 C9 C8 C7 C6 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
NFP chir_01 C3 C2 N1 C4 negativ
NFP chir_02 S1 C1 C15 O1 negativ
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
NFP plan-1 C1 0.020
NFP plan-1 C2 0.020
NFP plan-1 S1 0.020
NFP plan-1 H1 0.020
NFP plan-1 C3 0.020
NFP plan-1 H3 0.020
NFP plan-2 N1 0.020
NFP plan-2 C3 0.020
NFP plan-2 H6 0.020
NFP plan-2 H21 0.020
NFP plan-3 C6 0.020
NFP plan-3 C5 0.020
NFP plan-3 C7 0.020
NFP plan-3 C11 0.020
NFP plan-3 C8 0.020
NFP plan-3 C9 0.020
NFP plan-3 C10 0.020
NFP plan-3 H11 0.020
NFP plan-3 H12 0.020
NFP plan-3 H13 0.020
NFP plan-3 H14 0.020
NFP plan-3 H15 0.020
NFP plan-4 C12 0.020
NFP plan-4 C13 0.020
NFP plan-4 C17 0.020
NFP plan-4 H16 0.020
NFP plan-4 C14 0.020
NFP plan-4 C15 0.020
NFP plan-4 C16 0.020
NFP plan-4 H17 0.020
NFP plan-4 H18 0.020
NFP plan-4 S1 0.020
NFP plan-4 H19 0.020
NFP plan-4 H20 0.020
# ------------------------------------------------------
|
