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
|
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
S7B S7B '2-[(cyclopropylcarbonyl)oxy]-3-methy' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S7B
#
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
S7B O3 O OC -0.500 0.000 0.000 0.000
S7B C2 C C 0.000 -0.804 0.902 0.323
S7B O4 O OC -0.500 -0.384 2.051 0.584
S7B C1 C CR6 0.000 -2.248 0.610 0.395
S7B C5 C CR6 0.000 -2.724 -0.675 0.097
S7B C12 C CR6 0.000 -4.083 -0.939 0.175
S7B C13 C CH3 0.000 -4.599 -2.320 -0.138
S7B H13B H H 0.000 -3.863 -3.038 0.114
S7B H13A H H 0.000 -5.478 -2.504 0.423
S7B H13 H H 0.000 -4.820 -2.389 -1.172
S7B C14 C CR16 0.000 -4.964 0.062 0.531
S7B H14 H H 0.000 -6.025 -0.148 0.584
S7B C15 C CR16 0.000 -4.498 1.335 0.821
S7B H15 H H 0.000 -5.197 2.114 1.101
S7B C16 C CR16 0.000 -3.150 1.615 0.755
S7B H16 H H 0.000 -2.791 2.611 0.981
S7B O6 O O2 -0.500 -1.838 -1.668 -0.344
S7B C7 C C 0.000 -1.592 -1.798 -1.564
S7B O11 O O -0.500 -2.135 -1.040 -2.397
S7B C8 C CH1 0.000 -0.639 -2.868 -2.028
S7B H8 H H 0.000 0.207 -3.097 -1.364
S7B C9 C CH2 0.000 -1.223 -4.039 -2.821
S7B H9 H H 0.000 -2.223 -4.063 -3.259
S7B H9A H H 0.000 -0.753 -5.018 -2.935
S7B C10 C CH2 0.000 -0.379 -2.979 -3.533
S7B H10A H H 0.000 -0.775 -2.095 -4.037
S7B H10 H H 0.000 0.695 -3.049 -3.714
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
S7B O3 n/a C2 START
S7B C2 O3 C1 .
S7B O4 C2 . .
S7B C1 C2 C5 .
S7B C5 C1 O6 .
S7B C12 C5 C14 .
S7B C13 C12 H13 .
S7B H13B C13 . .
S7B H13A C13 . .
S7B H13 C13 . .
S7B C14 C12 C15 .
S7B H14 C14 . .
S7B C15 C14 C16 .
S7B H15 C15 . .
S7B C16 C15 H16 .
S7B H16 C16 . .
S7B O6 C5 C7 .
S7B C7 O6 C8 .
S7B O11 C7 . .
S7B C8 C7 C9 .
S7B H8 C8 . .
S7B C9 C8 C10 .
S7B H9 C9 . .
S7B H9A C9 . .
S7B C10 C9 H10 .
S7B H10A C10 . .
S7B H10 C10 . END
S7B C1 C16 . ADD
S7B C8 C10 . 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
S7B C5 C1 double 1.487 0.020
S7B C1 C16 single 1.390 0.020
S7B C1 C2 single 1.500 0.020
S7B C16 C15 double 1.390 0.020
S7B H16 C16 single 1.083 0.020
S7B C15 C14 single 1.390 0.020
S7B H15 C15 single 1.083 0.020
S7B C14 C12 double 1.390 0.020
S7B H14 C14 single 1.083 0.020
S7B C13 C12 single 1.506 0.020
S7B C12 C5 single 1.487 0.020
S7B H13 C13 single 1.059 0.020
S7B H13A C13 single 1.059 0.020
S7B H13B C13 single 1.059 0.020
S7B O6 C5 single 1.370 0.020
S7B C7 O6 deloc 1.454 0.020
S7B C8 C7 single 1.500 0.020
S7B O11 C7 deloc 1.220 0.020
S7B C8 C10 single 1.524 0.020
S7B C9 C8 single 1.524 0.020
S7B H8 C8 single 1.099 0.020
S7B C10 C9 single 1.524 0.020
S7B H10 C10 single 1.092 0.020
S7B H10A C10 single 1.092 0.020
S7B H9 C9 single 1.092 0.020
S7B H9A C9 single 1.092 0.020
S7B C2 O3 deloc 1.250 0.020
S7B O4 C2 deloc 1.250 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
S7B O3 C2 O4 123.000 3.000
S7B O3 C2 C1 120.000 3.000
S7B O4 C2 C1 120.000 3.000
S7B C2 C1 C5 120.000 3.000
S7B C2 C1 C16 120.000 3.000
S7B C5 C1 C16 120.000 3.000
S7B C1 C5 C12 120.000 3.000
S7B C1 C5 O6 120.000 3.000
S7B C12 C5 O6 120.000 3.000
S7B C5 C12 C13 120.000 3.000
S7B C5 C12 C14 120.000 3.000
S7B C13 C12 C14 120.000 3.000
S7B C12 C13 H13B 109.470 3.000
S7B C12 C13 H13A 109.470 3.000
S7B C12 C13 H13 109.470 3.000
S7B H13B C13 H13A 109.470 3.000
S7B H13B C13 H13 109.470 3.000
S7B H13A C13 H13 109.470 3.000
S7B C12 C14 H14 120.000 3.000
S7B C12 C14 C15 120.000 3.000
S7B H14 C14 C15 120.000 3.000
S7B C14 C15 H15 120.000 3.000
S7B C14 C15 C16 120.000 3.000
S7B H15 C15 C16 120.000 3.000
S7B C15 C16 H16 120.000 3.000
S7B C15 C16 C1 120.000 3.000
S7B H16 C16 C1 120.000 3.000
S7B C5 O6 C7 120.000 3.000
S7B O6 C7 O11 119.000 3.000
S7B O6 C7 C8 120.000 3.000
S7B O11 C7 C8 120.500 3.000
S7B C7 C8 H8 108.810 3.000
S7B C7 C8 C9 109.470 3.000
S7B C7 C8 C10 109.470 3.000
S7B H8 C8 C9 108.340 3.000
S7B H8 C8 C10 108.340 3.000
S7B C9 C8 C10 60.000 3.000
S7B C8 C9 H9 109.470 3.000
S7B C8 C9 H9A 109.470 3.000
S7B C8 C9 C10 60.000 3.000
S7B H9 C9 H9A 107.900 3.000
S7B H9 C9 C10 109.470 3.000
S7B H9A C9 C10 109.470 3.000
S7B C9 C10 H10A 109.470 3.000
S7B C9 C10 H10 109.470 3.000
S7B C9 C10 C8 60.000 3.000
S7B H10A C10 H10 107.900 3.000
S7B H10A C10 C8 109.470 3.000
S7B H10 C10 C8 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
S7B var_1 O3 C2 C1 C5 -0.274 20.000 1
S7B CONST_1 C2 C1 C16 C15 180.000 0.000 0
S7B CONST_2 C2 C1 C5 O6 0.000 0.000 0
S7B CONST_3 C1 C5 C12 C14 0.000 0.000 0
S7B var_2 C5 C12 C13 H13 -89.715 20.000 1
S7B CONST_4 C5 C12 C14 C15 0.000 0.000 0
S7B CONST_5 C12 C14 C15 C16 0.000 0.000 0
S7B CONST_6 C14 C15 C16 C1 0.000 0.000 0
S7B var_3 C1 C5 O6 C7 -88.627 20.000 1
S7B var_4 C5 O6 C7 C8 179.995 20.000 1
S7B var_5 O6 C7 C8 C9 111.317 20.000 3
S7B var_6 C7 C8 C10 C9 -107.461 20.000 3
S7B var_7 C7 C8 C9 C10 107.487 20.000 3
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
S7B chir_01 C8 C7 C10 C9 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
S7B plan-1 C1 0.020
S7B plan-1 C16 0.020
S7B plan-1 C5 0.020
S7B plan-1 C2 0.020
S7B plan-1 C15 0.020
S7B plan-1 C14 0.020
S7B plan-1 C12 0.020
S7B plan-1 H16 0.020
S7B plan-1 H15 0.020
S7B plan-1 H14 0.020
S7B plan-1 C13 0.020
S7B plan-1 O6 0.020
S7B plan-2 C7 0.020
S7B plan-2 O6 0.020
S7B plan-2 O11 0.020
S7B plan-2 C8 0.020
S7B plan-3 C2 0.020
S7B plan-3 C1 0.020
S7B plan-3 O4 0.020
S7B plan-3 O3 0.020
# ------------------------------------------------------
|
