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
|
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
M25 M25 'N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}' non-polymer 30 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M25
#
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
M25 O3 O O 0.000 0.000 0.000 0.000
M25 C9 C C 0.000 -0.786 -0.930 -0.144
M25 C10 C CH3 0.000 -1.227 -1.314 -1.517
M25 H103 H H 0.000 -0.385 -1.606 -2.088
M25 H102 H H 0.000 -1.910 -2.120 -1.454
M25 H101 H H 0.000 -1.698 -0.486 -1.979
M25 N2 N NH1 0.000 -1.336 -1.700 0.868
M25 HN2 H H 0.000 -1.974 -2.440 0.613
M25 C8 C CH2 0.000 -1.044 -1.500 2.262
M25 H81 H H 0.000 -0.024 -1.118 2.342
M25 H82 H H 0.000 -1.110 -2.468 2.763
M25 C7 C CH2 0.000 -2.014 -0.514 2.925
M25 H71 H H 0.000 -1.915 0.441 2.403
M25 H72 H H 0.000 -1.698 -0.394 3.963
M25 C4 C CR6 0.000 -3.437 -0.958 2.885
M25 C3 C CR16 0.000 -4.249 -0.601 1.809
M25 H3 H H 0.000 -3.847 -0.001 1.003
M25 C2 C CR16 0.000 -5.580 -1.018 1.771
M25 H2 H H 0.000 -6.211 -0.740 0.936
M25 C5 C CR16 0.000 -3.955 -1.732 3.923
M25 H5 H H 0.000 -3.324 -2.010 4.759
M25 C6 C CR16 0.000 -5.286 -2.149 3.886
M25 H6 H H 0.000 -5.688 -2.749 4.692
M25 C1 C CR6 0.000 -6.099 -1.792 2.810
M25 S S ST 0.000 -7.764 -2.313 2.763
M25 O1 O OS 0.000 -8.204 -2.567 4.128
M25 O2 O OS 0.000 -8.514 -1.391 1.921
M25 N1 N NH2 0.000 -7.615 -3.805 1.944
M25 HN12 H H 0.000 -7.396 -3.850 0.941
M25 HN11 H H 0.000 -7.740 -4.702 2.430
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
M25 O3 n/a C9 START
M25 C9 O3 N2 .
M25 C10 C9 H101 .
M25 H103 C10 . .
M25 H102 C10 . .
M25 H101 C10 . .
M25 N2 C9 C8 .
M25 HN2 N2 . .
M25 C8 N2 C7 .
M25 H81 C8 . .
M25 H82 C8 . .
M25 C7 C8 C4 .
M25 H71 C7 . .
M25 H72 C7 . .
M25 C4 C7 C5 .
M25 C3 C4 C2 .
M25 H3 C3 . .
M25 C2 C3 H2 .
M25 H2 C2 . .
M25 C5 C4 C6 .
M25 H5 C5 . .
M25 C6 C5 C1 .
M25 H6 C6 . .
M25 C1 C6 S .
M25 S C1 N1 .
M25 O1 S . .
M25 O2 S . .
M25 N1 S HN11 .
M25 HN12 N1 . .
M25 HN11 N1 . END
M25 C1 C2 . 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
M25 S C1 single 1.595 0.020
M25 C1 C6 double 1.390 0.020
M25 C1 C2 single 1.390 0.020
M25 C2 C3 double 1.390 0.020
M25 H2 C2 single 1.083 0.020
M25 C3 C4 single 1.390 0.020
M25 H3 C3 single 1.083 0.020
M25 C5 C4 double 1.390 0.020
M25 C4 C7 single 1.511 0.020
M25 C6 C5 single 1.390 0.020
M25 H5 C5 single 1.083 0.020
M25 H6 C6 single 1.083 0.020
M25 O1 S double 1.436 0.020
M25 O2 S double 1.436 0.020
M25 N1 S single 1.600 0.020
M25 HN11 N1 single 1.010 0.020
M25 HN12 N1 single 1.010 0.020
M25 C7 C8 single 1.524 0.020
M25 H71 C7 single 1.092 0.020
M25 H72 C7 single 1.092 0.020
M25 C8 N2 single 1.450 0.020
M25 H81 C8 single 1.092 0.020
M25 H82 C8 single 1.092 0.020
M25 N2 C9 single 1.330 0.020
M25 HN2 N2 single 1.010 0.020
M25 C9 O3 double 1.220 0.020
M25 C10 C9 single 1.500 0.020
M25 H101 C10 single 1.059 0.020
M25 H102 C10 single 1.059 0.020
M25 H103 C10 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
M25 O3 C9 C10 123.000 3.000
M25 O3 C9 N2 123.000 3.000
M25 C10 C9 N2 116.500 3.000
M25 C9 C10 H103 109.470 3.000
M25 C9 C10 H102 109.470 3.000
M25 C9 C10 H101 109.470 3.000
M25 H103 C10 H102 109.470 3.000
M25 H103 C10 H101 109.470 3.000
M25 H102 C10 H101 109.470 3.000
M25 C9 N2 HN2 120.000 3.000
M25 C9 N2 C8 121.500 3.000
M25 HN2 N2 C8 118.500 3.000
M25 N2 C8 H81 109.470 3.000
M25 N2 C8 H82 109.470 3.000
M25 N2 C8 C7 112.000 3.000
M25 H81 C8 H82 107.900 3.000
M25 H81 C8 C7 109.470 3.000
M25 H82 C8 C7 109.470 3.000
M25 C8 C7 H71 109.470 3.000
M25 C8 C7 H72 109.470 3.000
M25 C8 C7 C4 109.470 3.000
M25 H71 C7 H72 107.900 3.000
M25 H71 C7 C4 109.470 3.000
M25 H72 C7 C4 109.470 3.000
M25 C7 C4 C3 120.000 3.000
M25 C7 C4 C5 120.000 3.000
M25 C3 C4 C5 120.000 3.000
M25 C4 C3 H3 120.000 3.000
M25 C4 C3 C2 120.000 3.000
M25 H3 C3 C2 120.000 3.000
M25 C3 C2 H2 120.000 3.000
M25 C3 C2 C1 120.000 3.000
M25 H2 C2 C1 120.000 3.000
M25 C4 C5 H5 120.000 3.000
M25 C4 C5 C6 120.000 3.000
M25 H5 C5 C6 120.000 3.000
M25 C5 C6 H6 120.000 3.000
M25 C5 C6 C1 120.000 3.000
M25 H6 C6 C1 120.000 3.000
M25 C6 C1 S 120.000 3.000
M25 C6 C1 C2 120.000 3.000
M25 S C1 C2 120.000 3.000
M25 C1 S O1 109.500 3.000
M25 C1 S O2 109.500 3.000
M25 C1 S N1 109.500 3.000
M25 O1 S O2 109.500 3.000
M25 O1 S N1 109.500 3.000
M25 O2 S N1 109.500 3.000
M25 S N1 HN12 120.000 3.000
M25 S N1 HN11 120.000 3.000
M25 HN12 N1 HN11 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
M25 var_1 O3 C9 C10 H101 -59.215 20.000 1
M25 CONST_1 O3 C9 N2 C8 0.000 0.000 0
M25 var_2 C9 N2 C8 C7 90.000 20.000 3
M25 var_3 N2 C8 C7 C4 60.850 20.000 3
M25 var_4 C8 C7 C4 C5 89.987 20.000 2
M25 CONST_2 C7 C4 C3 C2 180.000 0.000 0
M25 CONST_3 C4 C3 C2 C1 0.000 0.000 0
M25 CONST_4 C7 C4 C5 C6 180.000 0.000 0
M25 CONST_5 C4 C5 C6 C1 0.000 0.000 0
M25 CONST_6 C5 C6 C1 S 180.000 0.000 0
M25 CONST_7 C6 C1 C2 C3 0.000 0.000 0
M25 var_5 C6 C1 S N1 -90.006 20.000 1
M25 var_6 C1 S N1 HN11 108.397 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
M25 chir_01 S C1 O1 O2 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
M25 plan-1 C1 0.020
M25 plan-1 C2 0.020
M25 plan-1 C6 0.020
M25 plan-1 S 0.020
M25 plan-1 C3 0.020
M25 plan-1 C4 0.020
M25 plan-1 C5 0.020
M25 plan-1 H2 0.020
M25 plan-1 H3 0.020
M25 plan-1 C7 0.020
M25 plan-1 H5 0.020
M25 plan-1 H6 0.020
M25 plan-2 N1 0.020
M25 plan-2 S 0.020
M25 plan-2 HN11 0.020
M25 plan-2 HN12 0.020
M25 plan-3 N2 0.020
M25 plan-3 C8 0.020
M25 plan-3 C9 0.020
M25 plan-3 HN2 0.020
M25 plan-4 C9 0.020
M25 plan-4 N2 0.020
M25 plan-4 C10 0.020
M25 plan-4 O3 0.020
M25 plan-4 HN2 0.020
# ------------------------------------------------------
|
