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
|
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
G30 G30 '(1S,2R)-2-[(2,5-difluorophenyl)carba' non-polymer 25 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G30
#
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
G30 O7 O OC -0.500 0.000 0.000 0.000
G30 C6 C C 0.000 0.926 0.096 -0.835
G30 O8 O OC -0.500 2.113 0.170 -0.446
G30 C1 C CH1 0.000 0.614 0.120 -2.309
G30 H1 H H 0.000 1.200 0.816 -2.925
G30 C2 C CH2 0.000 0.204 -1.200 -2.966
G30 H2 H H 0.000 -0.085 -2.106 -2.430
G30 H2A H H 0.000 0.268 -1.416 -4.035
G30 C3 C CH1 0.000 -0.840 -0.108 -2.726
G30 H3 H H 0.000 -1.190 0.442 -3.611
G30 C4 C C 0.000 -1.851 -0.339 -1.631
G30 O15 O O 0.000 -1.784 -1.338 -0.947
G30 N5 N NH1 0.000 -2.827 0.563 -1.415
G30 HN5 H H 0.000 -2.916 1.367 -2.020
G30 C9 C CR6 0.000 -3.719 0.387 -0.349
G30 C10 C CR16 0.000 -4.108 -0.890 0.029
G30 H10 H H 0.000 -3.718 -1.753 -0.497
G30 C11 C CR6 0.000 -4.994 -1.061 1.078
G30 F11 F F 0.000 -5.375 -2.304 1.442
G30 C14 C CR6 0.000 -4.214 1.492 0.336
G30 F14 F F 0.000 -3.834 2.737 -0.025
G30 C13 C CR16 0.000 -5.095 1.315 1.387
G30 H13 H H 0.000 -5.480 2.175 1.921
G30 C12 C CR16 0.000 -5.484 0.041 1.758
G30 H12 H H 0.000 -6.175 -0.096 2.581
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
G30 O7 n/a C6 START
G30 C6 O7 C1 .
G30 O8 C6 . .
G30 C1 C6 C2 .
G30 H1 C1 . .
G30 C2 C1 C3 .
G30 H2 C2 . .
G30 H2A C2 . .
G30 C3 C2 C4 .
G30 H3 C3 . .
G30 C4 C3 N5 .
G30 O15 C4 . .
G30 N5 C4 C9 .
G30 HN5 N5 . .
G30 C9 N5 C14 .
G30 C10 C9 C11 .
G30 H10 C10 . .
G30 C11 C10 F11 .
G30 F11 C11 . .
G30 C14 C9 C13 .
G30 F14 C14 . .
G30 C13 C14 C12 .
G30 H13 C13 . .
G30 C12 C13 H12 .
G30 H12 C12 . END
G30 C11 C12 . ADD
G30 C3 C1 . 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
G30 F11 C11 single 1.345 0.020
G30 C11 C12 double 1.390 0.020
G30 C11 C10 single 1.390 0.020
G30 C12 C13 single 1.390 0.020
G30 H12 C12 single 1.083 0.020
G30 C13 C14 double 1.390 0.020
G30 H13 C13 single 1.083 0.020
G30 F14 C14 single 1.345 0.020
G30 C14 C9 single 1.487 0.020
G30 C10 C9 double 1.390 0.020
G30 H10 C10 single 1.083 0.020
G30 C9 N5 single 1.350 0.020
G30 N5 C4 single 1.330 0.020
G30 HN5 N5 single 1.010 0.020
G30 C4 C3 single 1.500 0.020
G30 O15 C4 double 1.220 0.020
G30 C3 C1 single 1.524 0.020
G30 C3 C2 single 1.524 0.020
G30 H3 C3 single 1.099 0.020
G30 C1 C6 single 1.500 0.020
G30 C2 C1 single 1.524 0.020
G30 H1 C1 single 1.099 0.020
G30 H2 C2 single 1.092 0.020
G30 H2A C2 single 1.092 0.020
G30 C6 O7 deloc 1.250 0.020
G30 O8 C6 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
G30 O7 C6 O8 123.000 3.000
G30 O7 C6 C1 118.500 3.000
G30 O8 C6 C1 118.500 3.000
G30 C6 C1 H1 108.810 3.000
G30 C6 C1 C2 109.470 3.000
G30 C6 C1 C3 109.470 3.000
G30 H1 C1 C2 108.340 3.000
G30 H1 C1 C3 108.340 3.000
G30 C2 C1 C3 60.000 3.000
G30 C1 C2 H2 109.470 3.000
G30 C1 C2 H2A 109.470 3.000
G30 C1 C2 C3 60.000 3.000
G30 H2 C2 H2A 107.900 3.000
G30 H2 C2 C3 109.470 3.000
G30 H2A C2 C3 109.470 3.000
G30 C2 C3 H3 108.340 3.000
G30 C2 C3 C4 109.470 3.000
G30 C2 C3 C1 60.000 3.000
G30 H3 C3 C4 108.810 3.000
G30 H3 C3 C1 108.340 3.000
G30 C4 C3 C1 109.470 3.000
G30 C3 C4 O15 120.500 3.000
G30 C3 C4 N5 116.500 3.000
G30 O15 C4 N5 123.000 3.000
G30 C4 N5 HN5 120.000 3.000
G30 C4 N5 C9 120.000 3.000
G30 HN5 N5 C9 120.000 3.000
G30 N5 C9 C10 120.000 3.000
G30 N5 C9 C14 120.000 3.000
G30 C10 C9 C14 120.000 3.000
G30 C9 C10 H10 120.000 3.000
G30 C9 C10 C11 120.000 3.000
G30 H10 C10 C11 120.000 3.000
G30 C10 C11 F11 120.000 3.000
G30 C10 C11 C12 120.000 3.000
G30 F11 C11 C12 120.000 3.000
G30 C9 C14 F14 120.000 3.000
G30 C9 C14 C13 120.000 3.000
G30 F14 C14 C13 120.000 3.000
G30 C14 C13 H13 120.000 3.000
G30 C14 C13 C12 120.000 3.000
G30 H13 C13 C12 120.000 3.000
G30 C13 C12 H12 120.000 3.000
G30 C13 C12 C11 120.000 3.000
G30 H12 C12 C11 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
G30 var_1 O7 C6 C1 C2 -74.228 20.000 3
G30 var_2 C6 C1 C2 C3 107.470 20.000 3
G30 var_3 C1 C2 C3 C4 -107.498 20.000 3
G30 var_4 C2 C3 C1 C6 -107.490 20.000 3
G30 var_5 C2 C3 C4 N5 -177.201 20.000 3
G30 CONST_1 C3 C4 N5 C9 180.000 0.000 0
G30 var_6 C4 N5 C9 C14 145.663 20.000 1
G30 CONST_2 N5 C9 C10 C11 180.000 0.000 0
G30 CONST_3 C9 C10 C11 F11 180.000 0.000 0
G30 CONST_4 C10 C11 C12 C13 0.000 0.000 0
G30 CONST_5 N5 C9 C14 C13 180.000 0.000 0
G30 CONST_6 C9 C14 C13 C12 0.000 0.000 0
G30 CONST_7 C14 C13 C12 C11 0.000 0.000 0
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
G30 chir_01 C3 C4 C1 C2 negativ
G30 chir_02 C1 C3 C2 C6 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
G30 plan-1 C11 0.020
G30 plan-1 F11 0.020
G30 plan-1 C12 0.020
G30 plan-1 C10 0.020
G30 plan-1 C13 0.020
G30 plan-1 C14 0.020
G30 plan-1 C9 0.020
G30 plan-1 H12 0.020
G30 plan-1 H13 0.020
G30 plan-1 F14 0.020
G30 plan-1 H10 0.020
G30 plan-1 N5 0.020
G30 plan-1 HN5 0.020
G30 plan-2 N5 0.020
G30 plan-2 C9 0.020
G30 plan-2 C4 0.020
G30 plan-2 HN5 0.020
G30 plan-3 C4 0.020
G30 plan-3 N5 0.020
G30 plan-3 O15 0.020
G30 plan-3 C3 0.020
G30 plan-3 HN5 0.020
G30 plan-4 C6 0.020
G30 plan-4 C1 0.020
G30 plan-4 O8 0.020
G30 plan-4 O7 0.020
# ------------------------------------------------------
|
