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
|
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
NST NST '3-{[(3-NITROANILINE]SULFONYL}THIOPHE' non-polymer 28 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NST
#
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
NST O2 O O 0.000 0.000 0.000 0.000
NST N2 N N 1.000 -0.243 0.872 -0.814
NST O1 O O -1.000 0.588 1.173 -1.652
NST C6 C CR6 0.000 -1.550 1.567 -0.787
NST C7 C CR16 0.000 -1.826 2.557 -1.712
NST H7 H H 0.000 -1.085 2.822 -2.456
NST C5 C CR16 0.000 -3.045 3.208 -1.690
NST H5 H H 0.000 -3.258 3.984 -2.416
NST C3 C CR16 0.000 -3.993 2.872 -0.744
NST H3 H H 0.000 -4.948 3.382 -0.728
NST C4 C CR16 0.000 -2.491 1.229 0.167
NST H4 H H 0.000 -2.272 0.460 0.896
NST C2 C CR6 0.000 -3.719 1.879 0.188
NST N1 N NH1 0.000 -4.675 1.535 1.147
NST HN1 H H 0.000 -4.402 1.417 2.112
NST S13 S ST 0.000 -6.255 1.320 0.700
NST O16 O OS 0.000 -6.596 2.461 -0.075
NST O17 O OS 0.000 -6.932 0.890 1.873
NST C15 C CR5 0.000 -6.307 -0.047 -0.410
NST C19 C CR15 0.000 -6.685 0.108 -1.720
NST H19 H H 0.000 -6.961 1.084 -2.099
NST C22 C CR15 0.000 -6.710 -0.978 -2.536
NST H22 H H 0.000 -6.986 -1.027 -3.583
NST S20 S S2 0.000 -6.193 -2.266 -1.499
NST C18 C CR5 0.000 -5.957 -1.326 -0.002
NST C21 C C 0.000 -5.514 -1.785 1.316
NST O23 O OC -0.500 -5.333 -3.005 1.526
NST O24 O OC -0.500 -5.317 -0.957 2.233
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
NST O2 n/a N2 START
NST N2 O2 C6 .
NST O1 N2 . .
NST C6 N2 C4 .
NST C7 C6 C5 .
NST H7 C7 . .
NST C5 C7 C3 .
NST H5 C5 . .
NST C3 C5 H3 .
NST H3 C3 . .
NST C4 C6 C2 .
NST H4 C4 . .
NST C2 C4 N1 .
NST N1 C2 S13 .
NST HN1 N1 . .
NST S13 N1 C15 .
NST O16 S13 . .
NST O17 S13 . .
NST C15 S13 C19 .
NST C19 C15 C22 .
NST H19 C19 . .
NST C22 C19 S20 .
NST H22 C22 . .
NST S20 C22 C18 .
NST C18 S20 C21 .
NST C21 C18 O24 .
NST O23 C21 . .
NST O24 C21 . END
NST C2 C3 . ADD
NST C15 C18 . 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
NST N1 C2 single 1.350 0.020
NST S13 N1 single 1.600 0.020
NST HN1 N1 single 1.010 0.020
NST C2 C3 double 1.390 0.020
NST C2 C4 single 1.390 0.020
NST C3 C5 single 1.390 0.020
NST H3 C3 single 1.083 0.020
NST C4 C6 double 1.390 0.020
NST H4 C4 single 1.083 0.020
NST C5 C7 double 1.390 0.020
NST H5 C5 single 1.083 0.020
NST C7 C6 single 1.390 0.020
NST C6 N2 single 1.400 0.020
NST H7 C7 single 1.083 0.020
NST O1 N2 single 1.400 0.020
NST N2 O2 double 1.220 0.020
NST C15 S13 single 1.645 0.020
NST O16 S13 double 1.436 0.020
NST O17 S13 double 1.436 0.020
NST C15 C18 double 1.490 0.020
NST C19 C15 single 1.387 0.020
NST C18 S20 single 1.745 0.020
NST C21 C18 single 1.490 0.020
NST C22 C19 double 1.380 0.020
NST H19 C19 single 1.083 0.020
NST S20 C22 single 1.745 0.020
NST O23 C21 deloc 1.250 0.020
NST O24 C21 deloc 1.250 0.020
NST H22 C22 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
NST O2 N2 O1 120.000 3.000
NST O2 N2 C6 120.000 3.000
NST O1 N2 C6 120.000 3.000
NST N2 C6 C7 120.000 3.000
NST N2 C6 C4 120.000 3.000
NST C7 C6 C4 120.000 3.000
NST C6 C7 H7 120.000 3.000
NST C6 C7 C5 120.000 3.000
NST H7 C7 C5 120.000 3.000
NST C7 C5 H5 120.000 3.000
NST C7 C5 C3 120.000 3.000
NST H5 C5 C3 120.000 3.000
NST C5 C3 H3 120.000 3.000
NST C5 C3 C2 120.000 3.000
NST H3 C3 C2 120.000 3.000
NST C6 C4 H4 120.000 3.000
NST C6 C4 C2 120.000 3.000
NST H4 C4 C2 120.000 3.000
NST C4 C2 N1 120.000 3.000
NST C4 C2 C3 120.000 3.000
NST N1 C2 C3 120.000 3.000
NST C2 N1 HN1 120.000 3.000
NST C2 N1 S13 120.000 3.000
NST HN1 N1 S13 120.000 3.000
NST N1 S13 O16 109.500 3.000
NST N1 S13 O17 109.500 3.000
NST N1 S13 C15 109.500 3.000
NST O16 S13 O17 109.500 3.000
NST O16 S13 C15 109.500 3.000
NST O17 S13 C15 109.500 3.000
NST S13 C15 C19 108.000 3.000
NST S13 C15 C18 108.000 3.000
NST C19 C15 C18 108.000 3.000
NST C15 C19 H19 126.000 3.000
NST C15 C19 C22 108.000 3.000
NST H19 C19 C22 126.000 3.000
NST C19 C22 H22 126.000 3.000
NST C19 C22 S20 108.000 3.000
NST H22 C22 S20 108.000 3.000
NST C22 S20 C18 98.640 3.000
NST S20 C18 C21 108.000 3.000
NST S20 C18 C15 108.000 3.000
NST C21 C18 C15 117.000 3.000
NST C18 C21 O23 120.000 3.000
NST C18 C21 O24 120.000 3.000
NST O23 C21 O24 123.000 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
NST var_1 O2 N2 C6 C4 0.247 20.000 1
NST CONST_1 N2 C6 C7 C5 180.000 0.000 0
NST CONST_2 C6 C7 C5 C3 0.000 0.000 0
NST CONST_3 C7 C5 C3 C2 0.000 0.000 0
NST CONST_4 N2 C6 C4 C2 180.000 0.000 0
NST CONST_5 C6 C4 C2 N1 180.000 0.000 0
NST CONST_6 C4 C2 C3 C5 0.000 0.000 0
NST var_2 C4 C2 N1 S13 -134.845 20.000 1
NST var_3 C2 N1 S13 C15 63.357 20.000 1
NST var_4 N1 S13 C15 C19 -115.469 20.000 1
NST CONST_7 S13 C15 C18 S20 180.000 0.000 0
NST CONST_8 S13 C15 C19 C22 180.000 0.000 0
NST CONST_9 C15 C19 C22 S20 0.000 0.000 0
NST CONST_10 C19 C22 S20 C18 0.000 0.000 0
NST CONST_11 C22 S20 C18 C21 180.000 0.000 0
NST var_5 S20 C18 C21 O24 175.027 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
NST chir_01 S13 N1 C15 O16 positiv
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
NST plan-1 N1 0.020
NST plan-1 C2 0.020
NST plan-1 S13 0.020
NST plan-1 HN1 0.020
NST plan-2 C2 0.020
NST plan-2 N1 0.020
NST plan-2 C3 0.020
NST plan-2 C4 0.020
NST plan-2 C5 0.020
NST plan-2 C6 0.020
NST plan-2 C7 0.020
NST plan-2 H3 0.020
NST plan-2 H4 0.020
NST plan-2 H5 0.020
NST plan-2 N2 0.020
NST plan-2 H7 0.020
NST plan-2 HN1 0.020
NST plan-3 N2 0.020
NST plan-3 C6 0.020
NST plan-3 O1 0.020
NST plan-3 O2 0.020
NST plan-4 C15 0.020
NST plan-4 S13 0.020
NST plan-4 C18 0.020
NST plan-4 C19 0.020
NST plan-4 S20 0.020
NST plan-4 C22 0.020
NST plan-4 C21 0.020
NST plan-4 H19 0.020
NST plan-4 H22 0.020
NST plan-5 C21 0.020
NST plan-5 C18 0.020
NST plan-5 O23 0.020
NST plan-5 O24 0.020
# ------------------------------------------------------
|
