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
269
270
271
272
273
274
275
276
277
278
279
280
|
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
GC2 GC2 '6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE ' non-polymer 34 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GC2
#
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
GC2 O1 O O 0.000 0.000 0.000 0.000
GC2 C8 C C 0.000 -0.160 0.916 0.778
GC2 C10 C CH3 0.000 1.033 1.612 1.379
GC2 H103 H H 0.000 1.015 2.639 1.117
GC2 H102 H H 0.000 1.005 1.518 2.434
GC2 H101 H H 0.000 1.923 1.171 1.011
GC2 N2 N NH1 0.000 -1.406 1.317 1.099
GC2 H2 H H 0.000 -1.540 2.081 1.746
GC2 C2 C CH1 0.000 -2.567 0.644 0.510
GC2 HA H H 0.000 -2.333 0.335 -0.519
GC2 C1 C CH2 0.000 -2.931 -0.583 1.347
GC2 H11C H H 0.000 -3.123 -0.258 2.372
GC2 H12C H H 0.000 -2.085 -1.273 1.337
GC2 N1 N NT 0.000 -4.107 -1.249 0.821
GC2 C9 C CH2 0.000 -3.908 -1.844 -0.516
GC2 H91C H H 0.000 -3.314 -2.759 -0.475
GC2 H92C H H 0.000 -3.447 -1.143 -1.215
GC2 C7 C CH2 0.000 -5.342 -2.180 -0.990
GC2 H71C H H 0.000 -5.604 -3.217 -0.774
GC2 H72C H H 0.000 -5.467 -1.988 -2.058
GC2 C6 C CH1 0.000 -6.262 -1.236 -0.185
GC2 H6 H H 0.000 -6.941 -1.818 0.454
GC2 O3 O OH1 0.000 -7.007 -0.396 -1.068
GC2 HD H H 0.000 -7.603 -0.938 -1.602
GC2 C5 C CH1 0.000 -5.297 -0.387 0.683
GC2 H5 H H 0.000 -5.737 -0.140 1.660
GC2 C4 C CH1 0.000 -4.959 0.871 -0.121
GC2 HB H H 0.000 -4.710 0.585 -1.153
GC2 O2 O OH1 0.000 -6.091 1.744 -0.133
GC2 HC H H 0.000 -5.883 2.532 -0.653
GC2 C3 C CH1 0.000 -3.767 1.597 0.502
GC2 H3 H H 0.000 -4.012 1.893 1.532
GC2 O4 O OH1 0.000 -3.455 2.758 -0.270
GC2 H4 H H 0.000 -4.214 3.357 -0.273
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
GC2 O1 n/a C8 START
GC2 C8 O1 N2 .
GC2 C10 C8 H101 .
GC2 H103 C10 . .
GC2 H102 C10 . .
GC2 H101 C10 . .
GC2 N2 C8 C2 .
GC2 H2 N2 . .
GC2 C2 N2 C1 .
GC2 HA C2 . .
GC2 C1 C2 N1 .
GC2 H11C C1 . .
GC2 H12C C1 . .
GC2 N1 C1 C9 .
GC2 C9 N1 C7 .
GC2 H91C C9 . .
GC2 H92C C9 . .
GC2 C7 C9 C6 .
GC2 H71C C7 . .
GC2 H72C C7 . .
GC2 C6 C7 C5 .
GC2 H6 C6 . .
GC2 O3 C6 HD .
GC2 HD O3 . .
GC2 C5 C6 C4 .
GC2 H5 C5 . .
GC2 C4 C5 C3 .
GC2 HB C4 . .
GC2 O2 C4 HC .
GC2 HC O2 . .
GC2 C3 C4 O4 .
GC2 H3 C3 . .
GC2 O4 C3 H4 .
GC2 H4 O4 . END
GC2 C2 C3 . ADD
GC2 N1 C5 . 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
GC2 C8 O1 double 1.220 0.020
GC2 C10 C8 single 1.500 0.020
GC2 N2 C8 single 1.330 0.020
GC2 C2 N2 single 1.450 0.020
GC2 C2 C3 single 1.524 0.020
GC2 C1 C2 single 1.524 0.020
GC2 O4 C3 single 1.432 0.020
GC2 C3 C4 single 1.524 0.020
GC2 O2 C4 single 1.432 0.020
GC2 C4 C5 single 1.524 0.020
GC2 N1 C1 single 1.469 0.020
GC2 N1 C5 single 1.469 0.020
GC2 C9 N1 single 1.469 0.020
GC2 C5 C6 single 1.524 0.020
GC2 C7 C9 single 1.524 0.020
GC2 C6 C7 single 1.524 0.020
GC2 O3 C6 single 1.432 0.020
GC2 H101 C10 single 1.059 0.020
GC2 H102 C10 single 1.059 0.020
GC2 H103 C10 single 1.059 0.020
GC2 H2 N2 single 1.010 0.020
GC2 HA C2 single 1.099 0.020
GC2 H3 C3 single 1.099 0.020
GC2 H11C C1 single 1.092 0.020
GC2 H12C C1 single 1.092 0.020
GC2 H4 O4 single 0.967 0.020
GC2 HB C4 single 1.099 0.020
GC2 HC O2 single 0.967 0.020
GC2 H5 C5 single 1.099 0.020
GC2 H91C C9 single 1.092 0.020
GC2 H92C C9 single 1.092 0.020
GC2 H6 C6 single 1.099 0.020
GC2 H71C C7 single 1.092 0.020
GC2 H72C C7 single 1.092 0.020
GC2 HD O3 single 0.967 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
GC2 O1 C8 C10 123.000 3.000
GC2 O1 C8 N2 123.000 3.000
GC2 C10 C8 N2 116.500 3.000
GC2 C8 C10 H103 109.470 3.000
GC2 C8 C10 H102 109.470 3.000
GC2 C8 C10 H101 109.470 3.000
GC2 H103 C10 H102 109.470 3.000
GC2 H103 C10 H101 109.470 3.000
GC2 H102 C10 H101 109.470 3.000
GC2 C8 N2 H2 120.000 3.000
GC2 C8 N2 C2 121.500 3.000
GC2 H2 N2 C2 118.500 3.000
GC2 N2 C2 HA 108.550 3.000
GC2 N2 C2 C1 110.000 3.000
GC2 N2 C2 C3 110.000 3.000
GC2 HA C2 C1 108.340 3.000
GC2 HA C2 C3 108.340 3.000
GC2 C1 C2 C3 111.000 3.000
GC2 C2 C1 H11C 109.470 3.000
GC2 C2 C1 H12C 109.470 3.000
GC2 C2 C1 N1 109.500 3.000
GC2 H11C C1 H12C 107.900 3.000
GC2 H11C C1 N1 109.470 3.000
GC2 H12C C1 N1 109.470 3.000
GC2 C1 N1 C9 109.470 3.000
GC2 C1 N1 C5 109.470 3.000
GC2 C9 N1 C5 109.470 3.000
GC2 N1 C9 H91C 109.470 3.000
GC2 N1 C9 H92C 109.470 3.000
GC2 N1 C9 C7 109.470 3.000
GC2 H91C C9 H92C 107.900 3.000
GC2 H91C C9 C7 109.470 3.000
GC2 H92C C9 C7 109.470 3.000
GC2 C9 C7 H71C 109.470 3.000
GC2 C9 C7 H72C 109.470 3.000
GC2 C9 C7 C6 111.000 3.000
GC2 H71C C7 H72C 107.900 3.000
GC2 H71C C7 C6 109.470 3.000
GC2 H72C C7 C6 109.470 3.000
GC2 C7 C6 H6 108.340 3.000
GC2 C7 C6 O3 109.470 3.000
GC2 C7 C6 C5 111.000 3.000
GC2 H6 C6 O3 109.470 3.000
GC2 H6 C6 C5 108.340 3.000
GC2 O3 C6 C5 109.470 3.000
GC2 C6 O3 HD 109.470 3.000
GC2 C6 C5 H5 108.340 3.000
GC2 C6 C5 C4 111.000 3.000
GC2 C6 C5 N1 109.500 3.000
GC2 H5 C5 C4 108.340 3.000
GC2 H5 C5 N1 109.500 3.000
GC2 C4 C5 N1 109.500 3.000
GC2 C5 C4 HB 108.340 3.000
GC2 C5 C4 O2 109.470 3.000
GC2 C5 C4 C3 111.000 3.000
GC2 HB C4 O2 109.470 3.000
GC2 HB C4 C3 108.340 3.000
GC2 O2 C4 C3 109.470 3.000
GC2 C4 O2 HC 109.470 3.000
GC2 C4 C3 H3 108.340 3.000
GC2 C4 C3 O4 109.470 3.000
GC2 C4 C3 C2 111.000 3.000
GC2 H3 C3 O4 109.470 3.000
GC2 H3 C3 C2 108.340 3.000
GC2 O4 C3 C2 109.470 3.000
GC2 C3 O4 H4 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
GC2 var_1 O1 C8 C10 H101 0.002 20.000 1
GC2 CONST_1 O1 C8 N2 C2 0.000 0.000 0
GC2 var_2 C8 N2 C2 C1 86.059 20.000 3
GC2 var_3 N2 C2 C3 C4 180.000 20.000 3
GC2 var_4 N2 C2 C1 N1 180.000 20.000 3
GC2 var_5 C2 C1 N1 C9 60.000 20.000 1
GC2 var_6 C1 N1 C5 C6 180.000 20.000 1
GC2 var_7 C1 N1 C9 C7 180.000 20.000 1
GC2 var_8 N1 C9 C7 C6 30.000 20.000 3
GC2 var_9 C9 C7 C6 C5 0.000 20.000 3
GC2 var_10 C7 C6 O3 HD 64.602 20.000 1
GC2 var_11 C7 C6 C5 C4 90.000 20.000 3
GC2 var_12 C6 C5 C4 C3 180.000 20.000 3
GC2 var_13 C5 C4 O2 HC -179.088 20.000 1
GC2 var_14 C5 C4 C3 O4 180.000 20.000 3
GC2 var_15 C4 C3 O4 H4 60.953 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
GC2 chir_01 C2 N2 C3 C1 positiv
GC2 chir_02 C3 C2 O4 C4 negativ
GC2 chir_03 C4 C3 O2 C5 positiv
GC2 chir_04 N1 C1 C5 C9 negativ
GC2 chir_05 C5 C4 N1 C6 positiv
GC2 chir_06 C6 C5 C7 O3 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
GC2 plan-1 C8 0.020
GC2 plan-1 O1 0.020
GC2 plan-1 C10 0.020
GC2 plan-1 N2 0.020
GC2 plan-1 H2 0.020
GC2 plan-2 N2 0.020
GC2 plan-2 C8 0.020
GC2 plan-2 C2 0.020
GC2 plan-2 H2 0.020
# ------------------------------------------------------
|
