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
263
264
265
266
267
268
|
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
ADC ADC '(1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLO' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADC
#
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
ADC "O2'" O OH1 0.000 0.000 0.000 0.000
ADC HO2 H H 0.000 0.917 0.218 0.213
ADC "C2'" C CH1 0.000 -0.637 -0.556 1.152
ADC "H2'" H H 0.000 -0.668 0.173 1.974
ADC "C3'" C CH1 0.000 0.063 -1.863 1.596
ADC "H3'" H H 0.000 0.593 -2.319 0.749
ADC "O3'" O OH1 0.000 0.970 -1.607 2.670
ADC HO3 H H 0.000 1.359 -2.440 2.967
ADC "C4'" C C1 0.000 -1.060 -2.762 2.059
ADC "H4'" H H 0.000 -0.925 -3.644 2.662
ADC "C1'" C CH1 0.000 -2.055 -1.068 0.814
ADC "H1'" H H 0.000 -2.133 -1.295 -0.258
ADC "C5'" C C1 0.000 -2.215 -2.329 1.631
ADC "H5'" H H 0.000 -3.158 -2.807 1.835
ADC N9 N NR5 0.000 -3.062 -0.077 1.200
ADC C4 C CR56 0.000 -3.978 0.515 0.370
ADC C5 C CR56 0.000 -4.723 1.391 1.176
ADC N7 N NRD5 0.000 -4.237 1.284 2.435
ADC C8 C CR15 0.000 -3.260 0.424 2.451
ADC H8 H H 0.000 -2.689 0.148 3.329
ADC N3 N NRD6 0.000 -4.264 0.428 -0.925
ADC C2 C CR16 0.000 -5.234 1.149 -1.447
ADC H2 H H 0.000 -5.441 1.055 -2.506
ADC N1 N NRD6 0.000 -5.964 1.982 -0.729
ADC C6 C CR6 0.000 -5.752 2.134 0.574
ADC N6 N NH2 0.000 -6.522 3.010 1.319
ADC HN62 H H 0.000 -6.356 3.125 2.314
ADC HN61 H H 0.000 -7.263 3.548 0.879
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
ADC "O2'" n/a "C2'" START
ADC HO2 "O2'" . .
ADC "C2'" "O2'" "C1'" .
ADC "H2'" "C2'" . .
ADC "C3'" "C2'" "C4'" .
ADC "H3'" "C3'" . .
ADC "O3'" "C3'" HO3 .
ADC HO3 "O3'" . .
ADC "C4'" "C3'" "H4'" .
ADC "H4'" "C4'" . .
ADC "C1'" "C2'" N9 .
ADC "H1'" "C1'" . .
ADC "C5'" "C1'" "H5'" .
ADC "H5'" "C5'" . .
ADC N9 "C1'" C4 .
ADC C4 N9 N3 .
ADC C5 C4 N7 .
ADC N7 C5 C8 .
ADC C8 N7 H8 .
ADC H8 C8 . .
ADC N3 C4 C2 .
ADC C2 N3 N1 .
ADC H2 C2 . .
ADC N1 C2 C6 .
ADC C6 N1 N6 .
ADC N6 C6 HN61 .
ADC HN62 N6 . .
ADC HN61 N6 . END
ADC "C5'" "C4'" . ADD
ADC N9 C8 . ADD
ADC C5 C6 . 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
ADC "C5'" "C4'" double 1.330 0.020
ADC "C5'" "C1'" single 1.510 0.020
ADC "H5'" "C5'" single 1.077 0.020
ADC "C4'" "C3'" single 1.510 0.020
ADC "H4'" "C4'" single 1.077 0.020
ADC "O3'" "C3'" single 1.432 0.020
ADC "C3'" "C2'" single 1.524 0.020
ADC "H3'" "C3'" single 1.099 0.020
ADC HO3 "O3'" single 0.967 0.020
ADC "C2'" "O2'" single 1.432 0.020
ADC "C1'" "C2'" single 1.524 0.020
ADC "H2'" "C2'" single 1.099 0.020
ADC HO2 "O2'" single 0.967 0.020
ADC N9 "C1'" single 1.485 0.020
ADC "H1'" "C1'" single 1.099 0.020
ADC N9 C8 single 1.337 0.020
ADC C4 N9 single 1.337 0.020
ADC C8 N7 double 1.350 0.020
ADC H8 C8 single 1.083 0.020
ADC N7 C5 single 1.350 0.020
ADC C5 C6 single 1.490 0.020
ADC C5 C4 double 1.490 0.020
ADC N6 C6 single 1.355 0.020
ADC C6 N1 double 1.350 0.020
ADC HN61 N6 single 1.010 0.020
ADC HN62 N6 single 1.010 0.020
ADC N1 C2 single 1.337 0.020
ADC C2 N3 double 1.337 0.020
ADC H2 C2 single 1.083 0.020
ADC N3 C4 single 1.355 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
ADC HO2 "O2'" "C2'" 109.470 3.000
ADC "O2'" "C2'" "H2'" 109.470 3.000
ADC "O2'" "C2'" "C3'" 109.470 3.000
ADC "O2'" "C2'" "C1'" 109.470 3.000
ADC "H2'" "C2'" "C3'" 108.340 3.000
ADC "H2'" "C2'" "C1'" 108.340 3.000
ADC "C3'" "C2'" "C1'" 111.000 3.000
ADC "C2'" "C3'" "H3'" 108.340 3.000
ADC "C2'" "C3'" "O3'" 109.470 3.000
ADC "C2'" "C3'" "C4'" 109.470 3.000
ADC "H3'" "C3'" "O3'" 109.470 3.000
ADC "H3'" "C3'" "C4'" 108.810 3.000
ADC "O3'" "C3'" "C4'" 109.470 3.000
ADC "C3'" "O3'" HO3 109.470 3.000
ADC "C3'" "C4'" "H4'" 120.000 3.000
ADC "C3'" "C4'" "C5'" 120.000 3.000
ADC "H4'" "C4'" "C5'" 120.000 3.000
ADC "C2'" "C1'" "H1'" 108.340 3.000
ADC "C2'" "C1'" "C5'" 109.470 3.000
ADC "C2'" "C1'" N9 109.470 3.000
ADC "H1'" "C1'" "C5'" 108.810 3.000
ADC "H1'" "C1'" N9 109.470 3.000
ADC "C5'" "C1'" N9 109.500 3.000
ADC "C1'" "C5'" "H5'" 120.000 3.000
ADC "C1'" "C5'" "C4'" 120.000 3.000
ADC "H5'" "C5'" "C4'" 120.000 3.000
ADC "C1'" N9 C4 126.000 3.000
ADC "C1'" N9 C8 126.000 3.000
ADC C4 N9 C8 108.000 3.000
ADC N9 C4 C5 108.000 3.000
ADC N9 C4 N3 132.000 3.000
ADC C5 C4 N3 120.000 3.000
ADC C4 C5 N7 108.000 3.000
ADC C4 C5 C6 120.000 3.000
ADC N7 C5 C6 132.000 3.000
ADC C5 N7 C8 108.000 3.000
ADC N7 C8 H8 126.000 3.000
ADC N7 C8 N9 108.000 3.000
ADC H8 C8 N9 126.000 3.000
ADC C4 N3 C2 120.000 3.000
ADC N3 C2 H2 120.000 3.000
ADC N3 C2 N1 120.000 3.000
ADC H2 C2 N1 120.000 3.000
ADC C2 N1 C6 120.000 3.000
ADC N1 C6 N6 120.000 3.000
ADC N1 C6 C5 120.000 3.000
ADC N6 C6 C5 120.000 3.000
ADC C6 N6 HN62 120.000 3.000
ADC C6 N6 HN61 120.000 3.000
ADC HN62 N6 HN61 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
ADC var_1 HO2 "O2'" "C2'" "C1'" -173.482 20.000 1
ADC var_2 "O2'" "C2'" "C3'" "C4'" -150.000 20.000 3
ADC var_3 "C2'" "C3'" "O3'" HO3 176.837 20.000 1
ADC var_4 "C2'" "C3'" "C4'" "C5'" 30.000 20.000 1
ADC var_5 "O2'" "C2'" "C1'" N9 -90.000 20.000 3
ADC var_6 "C2'" "C1'" "C5'" "C4'" -30.000 20.000 1
ADC var_7 "C1'" "C5'" "C4'" "C3'" 0.000 20.000 1
ADC var_8 "C2'" "C1'" N9 C4 121.588 20.000 1
ADC CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ADC CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ADC CONST_3 N9 C4 C5 N7 0.000 0.000 0
ADC CONST_4 C4 C5 C6 N1 0.000 0.000 0
ADC CONST_5 C4 C5 N7 C8 0.000 0.000 0
ADC CONST_6 C5 N7 C8 N9 0.000 0.000 0
ADC CONST_7 N9 C4 N3 C2 180.000 0.000 0
ADC CONST_8 C4 N3 C2 N1 0.000 0.000 0
ADC CONST_9 N3 C2 N1 C6 0.000 0.000 0
ADC CONST_10 C2 N1 C6 N6 180.000 0.000 0
ADC CONST_11 N1 C6 N6 HN61 0.118 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
ADC chir_01 "C3'" "C4'" "O3'" "C2'" positiv
ADC chir_02 "C2'" "C3'" "O2'" "C1'" negativ
ADC chir_03 "C1'" "C5'" "C2'" N9 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
ADC plan-1 "C5'" 0.020
ADC plan-1 "C4'" 0.020
ADC plan-1 "C1'" 0.020
ADC plan-1 "H5'" 0.020
ADC plan-1 "H4'" 0.020
ADC plan-2 "C4'" 0.020
ADC plan-2 "C5'" 0.020
ADC plan-2 "C3'" 0.020
ADC plan-2 "H4'" 0.020
ADC plan-2 "H5'" 0.020
ADC plan-3 N9 0.020
ADC plan-3 "C1'" 0.020
ADC plan-3 C8 0.020
ADC plan-3 C4 0.020
ADC plan-3 N7 0.020
ADC plan-3 H8 0.020
ADC plan-3 C5 0.020
ADC plan-3 C6 0.020
ADC plan-3 N1 0.020
ADC plan-3 C2 0.020
ADC plan-3 N3 0.020
ADC plan-3 N6 0.020
ADC plan-3 H2 0.020
ADC plan-3 HN62 0.020
ADC plan-3 HN61 0.020
ADC plan-4 N6 0.020
ADC plan-4 C6 0.020
ADC plan-4 HN61 0.020
ADC plan-4 HN62 0.020
# ------------------------------------------------------
|
