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
|
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
M29 M29 'ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PRO' non-polymer 32 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M29
#
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
M29 O4 O O -0.500 0.000 0.000 0.000
M29 C9 C C 0.000 0.238 -1.059 0.622
M29 O3 O O2 -0.500 0.166 -2.217 0.152
M29 C10 C CH2 0.000 -0.234 -2.408 -1.264
M29 H101 H H 0.000 0.485 -1.872 -1.886
M29 H102 H H 0.000 -1.224 -1.966 -1.391
M29 C11 C CH3 0.000 -0.274 -3.864 -1.676
M29 H113 H H 0.000 0.687 -4.292 -1.553
M29 H112 H H 0.000 -0.971 -4.384 -1.071
M29 H111 H H 0.000 -0.565 -3.937 -2.691
M29 C8 C CH2 0.000 0.660 -1.144 2.071
M29 H81 H H 0.000 1.618 -1.666 2.116
M29 H82 H H 0.000 -0.093 -1.721 2.611
M29 C7 C CH2 0.000 0.800 0.239 2.710
M29 H71 H H 0.000 -0.166 0.742 2.642
M29 H72 H H 0.000 1.543 0.801 2.139
M29 C4 C CR6 0.000 1.225 0.162 4.145
M29 C3 C CR16 0.000 0.263 0.086 5.147
M29 H3 H H 0.000 -0.789 0.082 4.891
M29 C2 C CR16 0.000 0.659 0.014 6.482
M29 H2 H H 0.000 -0.087 -0.044 7.266
M29 C5 C CR16 0.000 2.580 0.165 4.465
M29 H5 H H 0.000 3.324 0.223 3.680
M29 C6 C CR16 0.000 2.975 0.093 5.801
M29 H6 H H 0.000 4.028 0.095 6.055
M29 C1 C CR6 0.000 2.015 0.017 6.809
M29 S S ST 0.000 2.509 -0.074 8.481
M29 O1 O OS 0.000 3.838 0.510 8.599
M29 O2 O OS 0.000 1.423 0.426 9.313
M29 N N NH2 0.000 2.630 -1.765 8.694
M29 HN2 H H 0.000 1.796 -2.364 8.733
M29 HN1 H H 0.000 3.540 -2.232 8.790
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
M29 O4 n/a C9 START
M29 C9 O4 C8 .
M29 O3 C9 C10 .
M29 C10 O3 C11 .
M29 H101 C10 . .
M29 H102 C10 . .
M29 C11 C10 H111 .
M29 H113 C11 . .
M29 H112 C11 . .
M29 H111 C11 . .
M29 C8 C9 C7 .
M29 H81 C8 . .
M29 H82 C8 . .
M29 C7 C8 C4 .
M29 H71 C7 . .
M29 H72 C7 . .
M29 C4 C7 C5 .
M29 C3 C4 C2 .
M29 H3 C3 . .
M29 C2 C3 H2 .
M29 H2 C2 . .
M29 C5 C4 C6 .
M29 H5 C5 . .
M29 C6 C5 C1 .
M29 H6 C6 . .
M29 C1 C6 S .
M29 S C1 N .
M29 O1 S . .
M29 O2 S . .
M29 N S HN1 .
M29 HN2 N . .
M29 HN1 N . END
M29 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
M29 S C1 single 1.595 0.020
M29 C1 C2 double 1.390 0.020
M29 C1 C6 single 1.390 0.020
M29 C2 C3 single 1.390 0.020
M29 H2 C2 single 1.083 0.020
M29 C3 C4 double 1.390 0.020
M29 H3 C3 single 1.083 0.020
M29 C5 C4 single 1.390 0.020
M29 C4 C7 single 1.511 0.020
M29 C6 C5 double 1.390 0.020
M29 H5 C5 single 1.083 0.020
M29 H6 C6 single 1.083 0.020
M29 O1 S double 1.436 0.020
M29 O2 S double 1.436 0.020
M29 N S single 1.600 0.020
M29 HN1 N single 1.010 0.020
M29 HN2 N single 1.010 0.020
M29 C7 C8 single 1.524 0.020
M29 H71 C7 single 1.092 0.020
M29 H72 C7 single 1.092 0.020
M29 C8 C9 single 1.510 0.020
M29 H81 C8 single 1.092 0.020
M29 H82 C8 single 1.092 0.020
M29 O3 C9 deloc 1.454 0.020
M29 C9 O4 deloc 1.220 0.020
M29 C10 O3 single 1.426 0.020
M29 C11 C10 single 1.513 0.020
M29 H101 C10 single 1.092 0.020
M29 H102 C10 single 1.092 0.020
M29 H111 C11 single 1.059 0.020
M29 H112 C11 single 1.059 0.020
M29 H113 C11 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
M29 O4 C9 O3 119.000 3.000
M29 O4 C9 C8 120.500 3.000
M29 O3 C9 C8 120.000 3.000
M29 C9 O3 C10 120.000 3.000
M29 O3 C10 H101 109.470 3.000
M29 O3 C10 H102 109.470 3.000
M29 O3 C10 C11 109.470 3.000
M29 H101 C10 H102 107.900 3.000
M29 H101 C10 C11 109.470 3.000
M29 H102 C10 C11 109.470 3.000
M29 C10 C11 H113 109.470 3.000
M29 C10 C11 H112 109.470 3.000
M29 C10 C11 H111 109.470 3.000
M29 H113 C11 H112 109.470 3.000
M29 H113 C11 H111 109.470 3.000
M29 H112 C11 H111 109.470 3.000
M29 C9 C8 H81 109.470 3.000
M29 C9 C8 H82 109.470 3.000
M29 C9 C8 C7 109.470 3.000
M29 H81 C8 H82 107.900 3.000
M29 H81 C8 C7 109.470 3.000
M29 H82 C8 C7 109.470 3.000
M29 C8 C7 H71 109.470 3.000
M29 C8 C7 H72 109.470 3.000
M29 C8 C7 C4 109.470 3.000
M29 H71 C7 H72 107.900 3.000
M29 H71 C7 C4 109.470 3.000
M29 H72 C7 C4 109.470 3.000
M29 C7 C4 C3 120.000 3.000
M29 C7 C4 C5 120.000 3.000
M29 C3 C4 C5 120.000 3.000
M29 C4 C3 H3 120.000 3.000
M29 C4 C3 C2 120.000 3.000
M29 H3 C3 C2 120.000 3.000
M29 C3 C2 H2 120.000 3.000
M29 C3 C2 C1 120.000 3.000
M29 H2 C2 C1 120.000 3.000
M29 C4 C5 H5 120.000 3.000
M29 C4 C5 C6 120.000 3.000
M29 H5 C5 C6 120.000 3.000
M29 C5 C6 H6 120.000 3.000
M29 C5 C6 C1 120.000 3.000
M29 H6 C6 C1 120.000 3.000
M29 C6 C1 S 120.000 3.000
M29 C6 C1 C2 120.000 3.000
M29 S C1 C2 120.000 3.000
M29 C1 S O1 109.500 3.000
M29 C1 S O2 109.500 3.000
M29 C1 S N 109.500 3.000
M29 O1 S O2 109.500 3.000
M29 O1 S N 109.500 3.000
M29 O2 S N 109.500 3.000
M29 S N HN2 120.000 3.000
M29 S N HN1 120.000 3.000
M29 HN2 N HN1 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
M29 var_1 O4 C9 O3 C10 -0.051 20.000 1
M29 var_2 C9 O3 C10 C11 -179.973 20.000 1
M29 var_3 O3 C10 C11 H111 179.959 20.000 3
M29 var_4 O4 C9 C8 C7 -1.301 20.000 3
M29 var_5 C9 C8 C7 C4 -179.706 20.000 3
M29 var_6 C8 C7 C4 C5 89.946 20.000 2
M29 CONST_1 C7 C4 C3 C2 180.000 0.000 0
M29 CONST_2 C4 C3 C2 C1 0.000 0.000 0
M29 CONST_3 C7 C4 C5 C6 180.000 0.000 0
M29 CONST_4 C4 C5 C6 C1 0.000 0.000 0
M29 CONST_5 C5 C6 C1 S 180.000 0.000 0
M29 CONST_6 C6 C1 C2 C3 0.000 0.000 0
M29 var_7 C6 C1 S N -89.971 20.000 1
M29 var_8 C1 S N HN1 108.383 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
M29 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
M29 plan-1 C1 0.020
M29 plan-1 C2 0.020
M29 plan-1 C6 0.020
M29 plan-1 S 0.020
M29 plan-1 C3 0.020
M29 plan-1 C4 0.020
M29 plan-1 C5 0.020
M29 plan-1 H2 0.020
M29 plan-1 H3 0.020
M29 plan-1 C7 0.020
M29 plan-1 H5 0.020
M29 plan-1 H6 0.020
M29 plan-2 N 0.020
M29 plan-2 S 0.020
M29 plan-2 HN1 0.020
M29 plan-2 HN2 0.020
M29 plan-3 C9 0.020
M29 plan-3 C8 0.020
M29 plan-3 O3 0.020
M29 plan-3 O4 0.020
# ------------------------------------------------------
|
