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
|
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
ZEC ZEC '6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFON' non-polymer 20 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZEC
#
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
ZEC O12 O OS 0.000 0.000 0.000 0.000
ZEC S11 S ST 0.000 -1.041 0.324 0.911
ZEC O13 O OS 0.000 -1.196 -0.224 2.213
ZEC N14 N NH2 0.000 -0.963 1.964 1.120
ZEC H142 H H 0.000 -0.169 2.393 1.593
ZEC H141 H H 0.000 -1.707 2.570 0.779
ZEC C9 C CR5 0.000 -2.546 -0.027 0.062
ZEC S8 S S2 0.000 -3.199 -1.610 -0.451
ZEC N10 N NRD5 0.000 -3.467 0.802 -0.345
ZEC C5 C CR56 0.000 -4.580 0.394 -0.994
ZEC C6 C CR56 0.000 -4.694 -1.000 -1.196
ZEC C7 C CR16 0.000 -5.767 -1.571 -1.834
ZEC H7 H H 0.000 -5.815 -2.645 -1.968
ZEC C4 C CR16 0.000 -5.644 1.186 -1.488
ZEC H4 H H 0.000 -5.612 2.261 -1.362
ZEC C3 C CR16 0.000 -6.704 0.616 -2.118
ZEC H3 H H 0.000 -7.503 1.249 -2.485
ZEC C2 C CR6 0.000 -6.790 -0.761 -2.304
ZEC O1 O OH1 0.000 -7.862 -1.305 -2.938
ZEC HO1 H H 0.000 -8.547 -1.515 -2.288
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
ZEC O12 n/a S11 START
ZEC S11 O12 C9 .
ZEC O13 S11 . .
ZEC N14 S11 H141 .
ZEC H142 N14 . .
ZEC H141 N14 . .
ZEC C9 S11 N10 .
ZEC S8 C9 . .
ZEC N10 C9 C5 .
ZEC C5 N10 C4 .
ZEC C6 C5 C7 .
ZEC C7 C6 H7 .
ZEC H7 C7 . .
ZEC C4 C5 C3 .
ZEC H4 C4 . .
ZEC C3 C4 C2 .
ZEC H3 C3 . .
ZEC C2 C3 O1 .
ZEC O1 C2 HO1 .
ZEC HO1 O1 . END
ZEC C2 C7 . ADD
ZEC C6 S8 . 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
ZEC O1 C2 single 1.362 0.020
ZEC HO1 O1 single 0.967 0.020
ZEC C2 C7 double 1.390 0.020
ZEC C2 C3 single 1.390 0.020
ZEC C7 C6 single 1.390 0.020
ZEC H7 C7 single 1.083 0.020
ZEC C6 S8 single 1.695 0.020
ZEC C6 C5 double 1.490 0.020
ZEC S8 C9 single 1.745 0.020
ZEC C9 S11 single 1.645 0.020
ZEC N10 C9 double 1.350 0.020
ZEC N14 S11 single 1.600 0.020
ZEC O13 S11 double 1.436 0.020
ZEC S11 O12 double 1.436 0.020
ZEC H141 N14 single 1.010 0.020
ZEC H142 N14 single 1.010 0.020
ZEC C5 N10 single 1.350 0.020
ZEC C4 C5 single 1.390 0.020
ZEC C3 C4 double 1.390 0.020
ZEC H4 C4 single 1.083 0.020
ZEC H3 C3 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
ZEC O12 S11 O13 109.500 3.000
ZEC O12 S11 N14 109.500 3.000
ZEC O12 S11 C9 109.500 3.000
ZEC O13 S11 N14 109.500 3.000
ZEC O13 S11 C9 109.500 3.000
ZEC N14 S11 C9 109.500 3.000
ZEC S11 N14 H142 120.000 3.000
ZEC S11 N14 H141 120.000 3.000
ZEC H142 N14 H141 120.000 3.000
ZEC S11 C9 S8 108.000 3.000
ZEC S11 C9 N10 108.000 3.000
ZEC S8 C9 N10 108.000 3.000
ZEC C9 S8 C6 97.142 3.000
ZEC C9 N10 C5 108.000 3.000
ZEC N10 C5 C6 108.000 3.000
ZEC N10 C5 C4 132.000 3.000
ZEC C6 C5 C4 120.000 3.000
ZEC C5 C6 C7 120.000 3.000
ZEC C5 C6 S8 120.000 3.000
ZEC C7 C6 S8 120.000 3.000
ZEC C6 C7 H7 120.000 3.000
ZEC C6 C7 C2 120.000 3.000
ZEC H7 C7 C2 120.000 3.000
ZEC C5 C4 H4 120.000 3.000
ZEC C5 C4 C3 120.000 3.000
ZEC H4 C4 C3 120.000 3.000
ZEC C4 C3 H3 120.000 3.000
ZEC C4 C3 C2 120.000 3.000
ZEC H3 C3 C2 120.000 3.000
ZEC C3 C2 O1 120.000 3.000
ZEC C3 C2 C7 120.000 3.000
ZEC O1 C2 C7 120.000 3.000
ZEC C2 O1 HO1 109.470 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
ZEC var_1 O12 S11 N14 H141 112.583 20.000 1
ZEC var_2 O12 S11 C9 N10 -112.942 20.000 1
ZEC CONST_1 S11 C9 S8 C6 180.000 0.000 0
ZEC CONST_2 S11 C9 N10 C5 180.000 0.000 0
ZEC CONST_3 C9 N10 C5 C4 180.000 0.000 0
ZEC CONST_4 N10 C5 C6 C7 180.000 0.000 0
ZEC CONST_5 C5 C6 S8 C9 0.000 0.000 0
ZEC CONST_6 C5 C6 C7 C2 0.000 0.000 0
ZEC CONST_7 N10 C5 C4 C3 180.000 0.000 0
ZEC CONST_8 C5 C4 C3 C2 0.000 0.000 0
ZEC CONST_9 C4 C3 C2 O1 180.000 0.000 0
ZEC CONST_10 C3 C2 C7 C6 0.000 0.000 0
ZEC var_3 C3 C2 O1 HO1 -90.044 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
ZEC chir_01 S11 C9 N14 O13 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
ZEC plan-1 C2 0.020
ZEC plan-1 O1 0.020
ZEC plan-1 C7 0.020
ZEC plan-1 C3 0.020
ZEC plan-1 C4 0.020
ZEC plan-1 C6 0.020
ZEC plan-1 H7 0.020
ZEC plan-1 S8 0.020
ZEC plan-1 C5 0.020
ZEC plan-1 C9 0.020
ZEC plan-1 N10 0.020
ZEC plan-1 S11 0.020
ZEC plan-1 H4 0.020
ZEC plan-1 H3 0.020
ZEC plan-2 N14 0.020
ZEC plan-2 S11 0.020
ZEC plan-2 H141 0.020
ZEC plan-2 H142 0.020
# ------------------------------------------------------
|
