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
MFR MFR '4-(4-methoxy-1H-pyrrolo[2,3-b]pyridi' non-polymer 29 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFR
#
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
MFR N6 N NH2 0.000 0.000 0.000 0.000
MFR HN6 H H 0.000 1.001 0.174 0.000
MFR HN6A H H 0.000 -0.331 -0.960 0.002
MFR C12 C CR6 0.000 -0.898 1.054 -0.002
MFR N5 N NRD6 0.000 -2.196 0.795 -0.005
MFR C11 C CR6 0.000 -3.085 1.787 -0.007
MFR C14 C CR16 0.000 -2.625 3.110 -0.009
MFR H14 H H 0.000 -3.322 3.939 -0.010
MFR C13 C CR16 0.000 -1.261 3.332 -0.007
MFR H13 H H 0.000 -0.871 4.342 -0.009
MFR N7 N NRD6 0.000 -0.436 2.296 -0.005
MFR C9 C CR5 0.000 -4.535 1.497 -0.002
MFR C10 C CR56 0.000 -5.167 0.169 -0.001
MFR C1 C CR6 0.000 -4.681 -1.144 -0.001
MFR O1 O O2 0.000 -3.348 -1.397 -0.004
MFR C15 C CH3 0.000 -2.948 -2.768 -0.005
MFR H15B H H 0.000 -3.330 -3.248 -0.868
MFR H15A H H 0.000 -1.890 -2.828 -0.007
MFR H15 H H 0.000 -3.326 -3.247 0.861
MFR C2 C CR16 0.000 -5.607 -2.181 0.002
MFR H2 H H 0.000 -5.275 -3.212 0.003
MFR C4 C CR56 0.000 -6.553 0.394 0.004
MFR N2 N NR15 0.000 -6.745 1.756 0.003
MFR HN2 H H 0.000 -7.673 2.225 0.005
MFR C8 C CR15 0.000 -5.546 2.404 0.001
MFR H8 H H 0.000 -5.418 3.480 0.000
MFR N1 N NRD6 0.000 -7.389 -0.638 0.006
MFR C3 C CR16 0.000 -6.957 -1.882 0.006
MFR H3 H H 0.000 -7.678 -2.691 0.009
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
MFR N6 n/a C12 START
MFR HN6 N6 . .
MFR HN6A N6 . .
MFR C12 N6 N5 .
MFR N5 C12 C11 .
MFR C11 N5 C9 .
MFR C14 C11 C13 .
MFR H14 C14 . .
MFR C13 C14 N7 .
MFR H13 C13 . .
MFR N7 C13 . .
MFR C9 C11 C10 .
MFR C10 C9 C4 .
MFR C1 C10 C2 .
MFR O1 C1 C15 .
MFR C15 O1 H15 .
MFR H15B C15 . .
MFR H15A C15 . .
MFR H15 C15 . .
MFR C2 C1 H2 .
MFR H2 C2 . .
MFR C4 C10 N1 .
MFR N2 C4 C8 .
MFR HN2 N2 . .
MFR C8 N2 H8 .
MFR H8 C8 . .
MFR N1 C4 C3 .
MFR C3 N1 H3 .
MFR H3 C3 . END
MFR C2 C3 . ADD
MFR C12 N7 . ADD
MFR C9 C8 . 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
MFR C2 C3 double 1.390 0.020
MFR C2 C1 single 1.390 0.020
MFR C3 N1 single 1.337 0.020
MFR C1 C10 double 1.490 0.020
MFR O1 C1 single 1.370 0.020
MFR C14 C11 single 1.390 0.020
MFR C11 N5 double 1.350 0.020
MFR C9 C11 single 1.490 0.020
MFR C12 N6 single 1.355 0.020
MFR C12 N7 double 1.350 0.020
MFR N5 C12 single 1.350 0.020
MFR N7 C13 single 1.337 0.020
MFR C13 C14 double 1.390 0.020
MFR C9 C8 double 1.387 0.020
MFR C10 C9 single 1.490 0.020
MFR C8 N2 single 1.350 0.020
MFR N2 C4 single 1.340 0.020
MFR C4 C10 single 1.490 0.020
MFR C15 O1 single 1.426 0.020
MFR N1 C4 double 1.355 0.020
MFR H2 C2 single 1.083 0.020
MFR H3 C3 single 1.083 0.020
MFR HN6 N6 single 1.010 0.020
MFR HN6A N6 single 1.010 0.020
MFR H13 C13 single 1.083 0.020
MFR H14 C14 single 1.083 0.020
MFR H8 C8 single 1.083 0.020
MFR HN2 N2 single 1.040 0.020
MFR H15 C15 single 1.059 0.020
MFR H15A C15 single 1.059 0.020
MFR H15B C15 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
MFR HN6 N6 HN6A 120.000 3.000
MFR HN6 N6 C12 120.000 3.000
MFR HN6A N6 C12 120.000 3.000
MFR N6 C12 N5 120.000 3.000
MFR N6 C12 N7 120.000 3.000
MFR N5 C12 N7 120.000 3.000
MFR C12 N5 C11 120.000 3.000
MFR N5 C11 C14 120.000 3.000
MFR N5 C11 C9 120.000 3.000
MFR C14 C11 C9 120.000 3.000
MFR C11 C14 H14 120.000 3.000
MFR C11 C14 C13 120.000 3.000
MFR H14 C14 C13 120.000 3.000
MFR C14 C13 H13 120.000 3.000
MFR C14 C13 N7 120.000 3.000
MFR H13 C13 N7 120.000 3.000
MFR C13 N7 C12 120.000 3.000
MFR C11 C9 C10 126.000 3.000
MFR C11 C9 C8 126.000 3.000
MFR C10 C9 C8 108.000 3.000
MFR C9 C10 C1 132.000 3.000
MFR C9 C10 C4 108.000 3.000
MFR C1 C10 C4 120.000 3.000
MFR C10 C1 O1 120.000 3.000
MFR C10 C1 C2 120.000 3.000
MFR O1 C1 C2 120.000 3.000
MFR C1 O1 C15 120.000 3.000
MFR O1 C15 H15B 109.470 3.000
MFR O1 C15 H15A 109.470 3.000
MFR O1 C15 H15 109.470 3.000
MFR H15B C15 H15A 109.470 3.000
MFR H15B C15 H15 109.470 3.000
MFR H15A C15 H15 109.470 3.000
MFR C1 C2 H2 120.000 3.000
MFR C1 C2 C3 120.000 3.000
MFR H2 C2 C3 120.000 3.000
MFR C10 C4 N2 108.000 3.000
MFR C10 C4 N1 120.000 3.000
MFR N2 C4 N1 132.000 3.000
MFR C4 N2 HN2 126.000 3.000
MFR C4 N2 C8 108.000 3.000
MFR HN2 N2 C8 126.000 3.000
MFR N2 C8 H8 126.000 3.000
MFR N2 C8 C9 108.000 3.000
MFR H8 C8 C9 126.000 3.000
MFR C4 N1 C3 120.000 3.000
MFR N1 C3 H3 120.000 3.000
MFR N1 C3 C2 120.000 3.000
MFR H3 C3 C2 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
MFR CONST_1 HN6A N6 C12 N5 -0.126 0.000 0
MFR CONST_2 N6 C12 N7 C13 180.000 0.000 0
MFR CONST_3 N6 C12 N5 C11 180.000 0.000 0
MFR CONST_4 C12 N5 C11 C9 180.000 0.000 0
MFR CONST_5 N5 C11 C14 C13 0.000 0.000 0
MFR CONST_6 C11 C14 C13 N7 0.000 0.000 0
MFR CONST_7 C14 C13 N7 C12 0.000 0.000 0
MFR var_1 N5 C11 C9 C10 -0.305 20.000 1
MFR CONST_8 C11 C9 C8 N2 180.000 0.000 0
MFR CONST_9 C11 C9 C10 C4 180.000 0.000 0
MFR CONST_10 C9 C10 C1 C2 180.000 0.000 0
MFR var_2 C10 C1 O1 C15 -179.999 20.000 1
MFR var_3 C1 O1 C15 H15 -60.035 20.000 1
MFR CONST_11 C10 C1 C2 C3 0.000 0.000 0
MFR CONST_12 C1 C2 C3 N1 0.000 0.000 0
MFR CONST_13 C9 C10 C4 N1 180.000 0.000 0
MFR CONST_14 C10 C4 N2 C8 0.000 0.000 0
MFR CONST_15 C4 N2 C8 C9 0.000 0.000 0
MFR CONST_16 C10 C4 N1 C3 0.000 0.000 0
MFR CONST_17 C4 N1 C3 C2 0.000 0.000 0
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
MFR plan-1 C2 0.020
MFR plan-1 C3 0.020
MFR plan-1 C1 0.020
MFR plan-1 H2 0.020
MFR plan-1 N1 0.020
MFR plan-1 H3 0.020
MFR plan-1 C10 0.020
MFR plan-1 O1 0.020
MFR plan-1 C9 0.020
MFR plan-1 C4 0.020
MFR plan-1 N2 0.020
MFR plan-1 C8 0.020
MFR plan-1 C11 0.020
MFR plan-1 H8 0.020
MFR plan-1 HN2 0.020
MFR plan-2 C11 0.020
MFR plan-2 C14 0.020
MFR plan-2 N5 0.020
MFR plan-2 C9 0.020
MFR plan-2 C12 0.020
MFR plan-2 N7 0.020
MFR plan-2 C13 0.020
MFR plan-2 N6 0.020
MFR plan-2 H13 0.020
MFR plan-2 H14 0.020
MFR plan-2 HN6 0.020
MFR plan-2 HN6A 0.020
MFR plan-3 N6 0.020
MFR plan-3 C12 0.020
MFR plan-3 HN6 0.020
MFR plan-3 HN6A 0.020
# ------------------------------------------------------
|
