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
|
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
MS4 MS4 '. ' non-polymer 38 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS4
#
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
MS4 CL CL CL 0.000 0.000 0.000 0.000
MS4 C13 C CR6 0.000 -1.712 -0.215 0.196
MS4 C14 C CR6 0.000 -2.199 -0.988 1.243
MS4 O3 O O2 0.000 -1.335 -1.573 2.113
MS4 S2 S ST 0.000 -0.991 -0.710 3.319
MS4 O2 O OS 0.000 -0.880 0.622 2.840
MS4 N1 N NH2 0.000 -2.302 -0.737 4.331
MS4 H12N H H 0.000 -2.387 -1.447 5.057
MS4 H11N H H 0.000 -3.044 -0.044 4.243
MS4 O1 O OS 0.000 0.059 -1.380 4.005
MS4 C15 C CR16 0.000 -3.567 -1.162 1.402
MS4 H15 H H 0.000 -3.944 -1.765 2.220
MS4 C16 C CR16 0.000 -4.447 -0.570 0.522
MS4 H16 H H 0.000 -5.514 -0.707 0.647
MS4 CAV C CR6 0.000 -3.961 0.206 -0.531
MS4 C12 C CR16 0.000 -2.586 0.380 -0.689
MS4 H12 H H 0.000 -2.206 0.983 -1.504
MS4 C7 C CR6 0.000 -4.904 0.843 -1.479
MS4 C6 C CR6 0.000 -4.786 2.212 -1.782
MS4 C5 C CR16 0.000 -5.681 2.798 -2.679
MS4 H5 H H 0.000 -5.596 3.851 -2.918
MS4 C4 C CR16 0.000 -6.673 2.037 -3.260
MS4 H4 H H 0.000 -7.366 2.495 -3.955
MS4 C9 C CSP 0.000 -3.754 2.998 -1.177
MS4 N6 N NS 0.000 -2.934 3.621 -0.697
MS4 C8 C CR16 0.000 -5.912 0.092 -2.076
MS4 H8 H H 0.000 -6.009 -0.963 -1.847
MS4 C3 C CR6 0.000 -6.789 0.689 -2.960
MS4 CAO C CH2 0.000 -7.881 -0.129 -3.599
MS4 HAO1 H H 0.000 -8.744 0.511 -3.798
MS4 HAO2 H H 0.000 -8.175 -0.934 -2.922
MS4 N5 N NR5 0.000 -7.394 -0.699 -4.856
MS4 C2 C CR15 0.000 -7.391 -1.998 -5.205
MS4 H2 H H 0.000 -7.755 -2.819 -4.600
MS4 N3 N NRD5 0.000 -6.873 -2.096 -6.402
MS4 N4 N NRD5 0.000 -6.835 0.001 -5.937
MS4 C1 C CR15 0.000 -6.535 -0.887 -6.849
MS4 H1 H H 0.000 -6.085 -0.674 -7.811
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
MS4 CL n/a C13 START
MS4 C13 CL C14 .
MS4 C14 C13 C15 .
MS4 O3 C14 S2 .
MS4 S2 O3 O1 .
MS4 O2 S2 . .
MS4 N1 S2 H11N .
MS4 H12N N1 . .
MS4 H11N N1 . .
MS4 O1 S2 . .
MS4 C15 C14 C16 .
MS4 H15 C15 . .
MS4 C16 C15 CAV .
MS4 H16 C16 . .
MS4 CAV C16 C7 .
MS4 C12 CAV H12 .
MS4 H12 C12 . .
MS4 C7 CAV C8 .
MS4 C6 C7 C9 .
MS4 C5 C6 C4 .
MS4 H5 C5 . .
MS4 C4 C5 H4 .
MS4 H4 C4 . .
MS4 C9 C6 N6 .
MS4 N6 C9 . .
MS4 C8 C7 C3 .
MS4 H8 C8 . .
MS4 C3 C8 CAO .
MS4 CAO C3 N5 .
MS4 HAO1 CAO . .
MS4 HAO2 CAO . .
MS4 N5 CAO N4 .
MS4 C2 N5 N3 .
MS4 H2 C2 . .
MS4 N3 C2 . .
MS4 N4 N5 C1 .
MS4 C1 N4 H1 .
MS4 H1 C1 . END
MS4 N3 C1 . ADD
MS4 C3 C4 . ADD
MS4 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
MS4 O1 S2 double 1.436 0.020
MS4 O2 S2 double 1.436 0.020
MS4 S2 O3 single 1.535 0.020
MS4 N1 S2 single 1.600 0.020
MS4 O3 C14 single 1.370 0.020
MS4 N3 C1 single 1.350 0.020
MS4 N3 C2 double 1.350 0.020
MS4 N4 N5 single 1.402 0.020
MS4 C1 N4 double 1.350 0.020
MS4 C2 N5 single 1.337 0.020
MS4 N5 CAO single 1.462 0.020
MS4 N6 C9 triple 1.158 0.020
MS4 C3 C4 single 1.390 0.020
MS4 C3 C8 double 1.390 0.020
MS4 CAO C3 single 1.511 0.020
MS4 C4 C5 double 1.390 0.020
MS4 C5 C6 single 1.390 0.020
MS4 C6 C7 double 1.487 0.020
MS4 C9 C6 single 1.285 0.020
MS4 C8 C7 single 1.390 0.020
MS4 C7 CAV single 1.487 0.020
MS4 C13 CL single 1.795 0.020
MS4 C12 C13 double 1.390 0.020
MS4 C12 CAV single 1.390 0.020
MS4 C14 C13 single 1.487 0.020
MS4 C15 C14 double 1.390 0.020
MS4 C16 C15 single 1.390 0.020
MS4 CAV C16 double 1.390 0.020
MS4 H11N N1 single 1.010 0.020
MS4 H12N N1 single 1.010 0.020
MS4 H1 C1 single 1.083 0.020
MS4 H2 C2 single 1.083 0.020
MS4 HAO1 CAO single 1.092 0.020
MS4 HAO2 CAO single 1.092 0.020
MS4 H4 C4 single 1.083 0.020
MS4 H8 C8 single 1.083 0.020
MS4 H5 C5 single 1.083 0.020
MS4 H12 C12 single 1.083 0.020
MS4 H15 C15 single 1.083 0.020
MS4 H16 C16 single 1.083 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
MS4 CL C13 C14 120.000 3.000
MS4 CL C13 C12 120.000 3.000
MS4 C14 C13 C12 120.000 3.000
MS4 C13 C14 O3 120.000 3.000
MS4 C13 C14 C15 120.000 3.000
MS4 O3 C14 C15 120.000 3.000
MS4 C14 O3 S2 120.000 3.000
MS4 O3 S2 N1 109.500 3.000
MS4 O3 S2 O2 109.500 3.000
MS4 O3 S2 O1 109.500 3.000
MS4 N1 S2 O2 109.500 3.000
MS4 N1 S2 O1 109.500 3.000
MS4 O2 S2 O1 109.500 3.000
MS4 S2 N1 H12N 120.000 3.000
MS4 S2 N1 H11N 120.000 3.000
MS4 H12N N1 H11N 120.000 3.000
MS4 C14 C15 H15 120.000 3.000
MS4 C14 C15 C16 120.000 3.000
MS4 H15 C15 C16 120.000 3.000
MS4 C15 C16 H16 120.000 3.000
MS4 C15 C16 CAV 120.000 3.000
MS4 H16 C16 CAV 120.000 3.000
MS4 C16 CAV C12 120.000 3.000
MS4 C16 CAV C7 120.000 3.000
MS4 C12 CAV C7 120.000 3.000
MS4 CAV C12 H12 120.000 3.000
MS4 CAV C12 C13 120.000 3.000
MS4 H12 C12 C13 120.000 3.000
MS4 CAV C7 C6 120.000 3.000
MS4 CAV C7 C8 120.000 3.000
MS4 C6 C7 C8 120.000 3.000
MS4 C7 C6 C5 120.000 3.000
MS4 C7 C6 C9 120.000 3.000
MS4 C5 C6 C9 120.000 3.000
MS4 C6 C5 H5 120.000 3.000
MS4 C6 C5 C4 120.000 3.000
MS4 H5 C5 C4 120.000 3.000
MS4 C5 C4 H4 120.000 3.000
MS4 C5 C4 C3 120.000 3.000
MS4 H4 C4 C3 120.000 3.000
MS4 C6 C9 N6 180.000 3.000
MS4 C7 C8 H8 120.000 3.000
MS4 C7 C8 C3 120.000 3.000
MS4 H8 C8 C3 120.000 3.000
MS4 C8 C3 CAO 120.000 3.000
MS4 C8 C3 C4 120.000 3.000
MS4 CAO C3 C4 120.000 3.000
MS4 C3 CAO HAO1 109.470 3.000
MS4 C3 CAO HAO2 109.470 3.000
MS4 C3 CAO N5 109.500 3.000
MS4 HAO1 CAO HAO2 107.900 3.000
MS4 HAO1 CAO N5 109.500 3.000
MS4 HAO2 CAO N5 109.500 3.000
MS4 CAO N5 C2 126.000 3.000
MS4 CAO N5 N4 108.000 3.000
MS4 C2 N5 N4 108.000 3.000
MS4 N5 C2 H2 126.000 3.000
MS4 N5 C2 N3 108.000 3.000
MS4 H2 C2 N3 126.000 3.000
MS4 C2 N3 C1 108.000 3.000
MS4 N5 N4 C1 108.000 3.000
MS4 N4 C1 H1 126.000 3.000
MS4 N4 C1 N3 108.000 3.000
MS4 H1 C1 N3 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
MS4 CONST_1 CL C13 C14 C15 180.000 0.000 0
MS4 var_1 C13 C14 O3 S2 89.976 20.000 1
MS4 var_2 C14 O3 S2 O1 -171.450 20.000 1
MS4 var_3 O3 S2 N1 H11N -90.042 20.000 1
MS4 CONST_2 C13 C14 C15 C16 0.000 0.000 0
MS4 CONST_3 C14 C15 C16 CAV 0.000 0.000 0
MS4 CONST_4 C15 C16 CAV C7 180.000 0.000 0
MS4 CONST_5 C16 CAV C12 C13 0.000 0.000 0
MS4 CONST_6 CAV C12 C13 CL 180.000 0.000 0
MS4 CONST_7 C16 CAV C7 C8 0.000 0.000 0
MS4 CONST_8 CAV C7 C6 C9 0.000 0.000 0
MS4 CONST_9 C7 C6 C5 C4 0.000 0.000 0
MS4 CONST_10 C6 C5 C4 C3 0.000 0.000 0
MS4 var_4 C7 C6 C9 N6 67.022 20.000 1
MS4 CONST_11 CAV C7 C8 C3 180.000 0.000 0
MS4 CONST_12 C7 C8 C3 CAO 180.000 0.000 0
MS4 CONST_13 C8 C3 C4 C5 0.000 0.000 0
MS4 var_5 C8 C3 CAO N5 -90.271 20.000 2
MS4 var_6 C3 CAO N5 N4 -55.006 20.000 1
MS4 CONST_14 CAO N5 C2 N3 180.000 0.000 0
MS4 CONST_15 N5 C2 N3 C1 0.000 0.000 0
MS4 CONST_16 C2 N3 C1 N4 0.000 0.000 0
MS4 CONST_17 CAO N5 N4 C1 180.000 0.000 0
MS4 CONST_18 N5 N4 C1 N3 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
MS4 chir_01 S2 O1 O2 O3 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
MS4 plan-1 N1 0.020
MS4 plan-1 S2 0.020
MS4 plan-1 H11N 0.020
MS4 plan-1 H12N 0.020
MS4 plan-2 N3 0.020
MS4 plan-2 C1 0.020
MS4 plan-2 C2 0.020
MS4 plan-2 N4 0.020
MS4 plan-2 N5 0.020
MS4 plan-2 CAO 0.020
MS4 plan-2 H1 0.020
MS4 plan-2 H2 0.020
MS4 plan-3 C3 0.020
MS4 plan-3 C4 0.020
MS4 plan-3 C8 0.020
MS4 plan-3 CAO 0.020
MS4 plan-3 C5 0.020
MS4 plan-3 C6 0.020
MS4 plan-3 C7 0.020
MS4 plan-3 H4 0.020
MS4 plan-3 H5 0.020
MS4 plan-3 C9 0.020
MS4 plan-3 CAV 0.020
MS4 plan-3 H8 0.020
MS4 plan-4 C12 0.020
MS4 plan-4 C13 0.020
MS4 plan-4 CAV 0.020
MS4 plan-4 H12 0.020
MS4 plan-4 C14 0.020
MS4 plan-4 C15 0.020
MS4 plan-4 C16 0.020
MS4 plan-4 CL 0.020
MS4 plan-4 O3 0.020
MS4 plan-4 H15 0.020
MS4 plan-4 H16 0.020
MS4 plan-4 C7 0.020
# ------------------------------------------------------
|
