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
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
|
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
DSK DSK '"(2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,' non-polymer 48 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSK
#
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
DSK OAI O OH1 0.000 0.000 0.000 0.000
DSK HOAI H H 0.000 0.734 -0.630 -0.011
DSK CAT C CH1 0.000 -0.724 -0.093 -1.228
DSK HAT H H 0.000 -0.033 0.090 -2.062
DSK CAP C CH1 0.000 -1.296 -1.505 -1.359
DSK HAP H H 0.000 -0.644 -2.217 -0.833
DSK OAE O OH1 0.000 -1.376 -1.863 -2.741
DSK HOAE H H 0.000 -1.724 -2.762 -2.821
DSK CAU C CH1 0.000 -1.818 0.988 -1.244
DSK HAU H H 0.000 -1.777 1.586 -0.323
DSK CAK C CH2 0.000 -1.657 1.888 -2.470
DSK HAK H H 0.000 -2.401 2.686 -2.434
DSK HAKA H H 0.000 -1.803 1.296 -3.376
DSK OAB O OH1 0.000 -0.346 2.456 -2.476
DSK HOAB H H 0.000 -0.246 3.025 -3.251
DSK SAV S ST 1.000 -3.398 0.061 -1.334
DSK HSAV H H 0.000 -3.986 0.050 -2.419
DSK CAM C CH2 0.000 -2.714 -1.536 -0.730
DSK HAMA H H 0.000 -3.257 -2.409 -1.096
DSK HAM H H 0.000 -2.630 -1.590 0.358
DSK CAL C CH2 0.000 -4.316 0.681 0.102
DSK HAL H H 0.000 -4.572 1.731 -0.055
DSK HALA H H 0.000 -3.696 0.589 0.997
DSK CAO C CH1 0.000 -5.596 -0.137 0.280
DSK HAO H H 0.000 -6.176 -0.117 -0.653
DSK OAD O OH1 0.000 -5.258 -1.488 0.602
DSK HOAD H H 0.000 -4.748 -1.505 1.423
DSK CAR C CH1 0.000 -6.432 0.462 1.413
DSK HAR H H 0.000 -5.852 0.443 2.346
DSK OAG O OH1 0.000 -6.771 1.814 1.091
DSK HOAG H H 0.000 -7.282 1.831 0.271
DSK CAS C CH1 0.000 -7.712 -0.356 1.592
DSK HAS H H 0.000 -7.455 -1.370 1.926
DSK OAH O OH1 0.000 -8.409 -0.427 0.346
DSK HOAH H H 0.000 -8.635 0.466 0.052
DSK CAQ C CH1 0.000 -8.604 0.315 2.637
DSK HAQ H H 0.000 -8.861 1.330 2.303
DSK OAF O OH1 0.000 -7.908 0.386 3.882
DSK HOAF H H 0.000 -7.683 -0.507 4.176
DSK CAN C CH1 0.000 -9.886 -0.503 2.816
DSK HAN H H 0.000 -10.466 -0.483 1.883
DSK OAC O OH1 0.000 -9.547 -1.853 3.137
DSK HOAC H H 0.000 -9.036 -1.870 3.958
DSK CAJ C CH2 0.000 -10.721 0.097 3.948
DSK HAJ H H 0.000 -10.903 1.154 3.744
DSK HAJA H H 0.000 -10.179 -0.002 4.891
DSK OAA O OH1 0.000 -11.968 -0.595 4.037
DSK HOAA H H 0.000 -12.496 -0.215 4.753
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
DSK OAI n/a CAT START
DSK HOAI OAI . .
DSK CAT OAI CAU .
DSK HAT CAT . .
DSK CAP CAT OAE .
DSK HAP CAP . .
DSK OAE CAP HOAE .
DSK HOAE OAE . .
DSK CAU CAT SAV .
DSK HAU CAU . .
DSK CAK CAU OAB .
DSK HAK CAK . .
DSK HAKA CAK . .
DSK OAB CAK HOAB .
DSK HOAB OAB . .
DSK SAV CAU CAL .
DSK HSAV SAV . .
DSK CAM SAV HAM .
DSK HAMA CAM . .
DSK HAM CAM . .
DSK CAL SAV CAO .
DSK HAL CAL . .
DSK HALA CAL . .
DSK CAO CAL CAR .
DSK HAO CAO . .
DSK OAD CAO HOAD .
DSK HOAD OAD . .
DSK CAR CAO CAS .
DSK HAR CAR . .
DSK OAG CAR HOAG .
DSK HOAG OAG . .
DSK CAS CAR CAQ .
DSK HAS CAS . .
DSK OAH CAS HOAH .
DSK HOAH OAH . .
DSK CAQ CAS CAN .
DSK HAQ CAQ . .
DSK OAF CAQ HOAF .
DSK HOAF OAF . .
DSK CAN CAQ CAJ .
DSK HAN CAN . .
DSK OAC CAN HOAC .
DSK HOAC OAC . .
DSK CAJ CAN OAA .
DSK HAJ CAJ . .
DSK HAJA CAJ . .
DSK OAA CAJ HOAA .
DSK HOAA OAA . END
DSK CAM CAP . 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
DSK OAA CAJ single 1.432 0.020
DSK OAB CAK single 1.432 0.020
DSK OAC CAN single 1.432 0.020
DSK OAD CAO single 1.432 0.020
DSK OAE CAP single 1.432 0.020
DSK OAF CAQ single 1.432 0.020
DSK OAG CAR single 1.432 0.020
DSK OAH CAS single 1.432 0.020
DSK CAT OAI single 1.432 0.020
DSK CAJ CAN single 1.524 0.020
DSK CAK CAU single 1.524 0.020
DSK CAO CAL single 1.524 0.020
DSK CAL SAV single 1.662 0.020
DSK CAM CAP single 1.524 0.020
DSK CAM SAV single 1.662 0.020
DSK CAN CAQ single 1.524 0.020
DSK CAR CAO single 1.524 0.020
DSK CAP CAT single 1.524 0.020
DSK CAQ CAS single 1.524 0.020
DSK CAS CAR single 1.524 0.020
DSK CAU CAT single 1.524 0.020
DSK SAV CAU single 1.665 0.020
DSK HOAA OAA single 0.967 0.020
DSK HOAB OAB single 0.967 0.020
DSK HOAC OAC single 0.967 0.020
DSK HOAD OAD single 0.967 0.020
DSK HOAE OAE single 0.967 0.020
DSK HOAF OAF single 0.967 0.020
DSK HOAG OAG single 0.967 0.020
DSK HOAH OAH single 0.967 0.020
DSK HOAI OAI single 0.967 0.020
DSK HAJ CAJ single 1.092 0.020
DSK HAJA CAJ single 1.092 0.020
DSK HAK CAK single 1.092 0.020
DSK HAKA CAK single 1.092 0.020
DSK HAL CAL single 1.092 0.020
DSK HALA CAL single 1.092 0.020
DSK HAM CAM single 1.092 0.020
DSK HAMA CAM single 1.092 0.020
DSK HAN CAN single 1.099 0.020
DSK HAO CAO single 1.099 0.020
DSK HAP CAP single 1.099 0.020
DSK HAQ CAQ single 1.099 0.020
DSK HAR CAR single 1.099 0.020
DSK HAS CAS single 1.099 0.020
DSK HAT CAT single 1.099 0.020
DSK HAU CAU single 1.099 0.020
DSK HSAV SAV single 1.234 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
DSK HOAI OAI CAT 109.470 3.000
DSK OAI CAT HAT 109.470 3.000
DSK OAI CAT CAP 109.470 3.000
DSK OAI CAT CAU 109.470 3.000
DSK HAT CAT CAP 108.340 3.000
DSK HAT CAT CAU 108.340 3.000
DSK CAP CAT CAU 111.000 3.000
DSK CAT CAP HAP 108.340 3.000
DSK CAT CAP OAE 109.470 3.000
DSK CAT CAP CAM 111.000 3.000
DSK HAP CAP OAE 109.470 3.000
DSK HAP CAP CAM 108.340 3.000
DSK OAE CAP CAM 109.470 3.000
DSK CAP OAE HOAE 109.470 3.000
DSK CAT CAU HAU 108.340 3.000
DSK CAT CAU CAK 111.000 3.000
DSK CAT CAU SAV 109.500 3.000
DSK HAU CAU CAK 108.340 3.000
DSK HAU CAU SAV 109.500 3.000
DSK CAK CAU SAV 109.500 3.000
DSK CAU CAK HAK 109.470 3.000
DSK CAU CAK HAKA 109.470 3.000
DSK CAU CAK OAB 109.470 3.000
DSK HAK CAK HAKA 107.900 3.000
DSK HAK CAK OAB 109.470 3.000
DSK HAKA CAK OAB 109.470 3.000
DSK CAK OAB HOAB 109.470 3.000
DSK CAU SAV HSAV 109.500 3.000
DSK CAU SAV CAM 109.500 3.000
DSK CAU SAV CAL 109.500 3.000
DSK HSAV SAV CAM 109.500 3.000
DSK HSAV SAV CAL 109.500 3.000
DSK CAM SAV CAL 109.500 3.000
DSK SAV CAM HAMA 109.500 3.000
DSK SAV CAM HAM 109.500 3.000
DSK SAV CAM CAP 109.500 3.000
DSK HAMA CAM HAM 107.900 3.000
DSK HAMA CAM CAP 109.470 3.000
DSK HAM CAM CAP 109.470 3.000
DSK SAV CAL HAL 109.500 3.000
DSK SAV CAL HALA 109.500 3.000
DSK SAV CAL CAO 109.500 3.000
DSK HAL CAL HALA 107.900 3.000
DSK HAL CAL CAO 109.470 3.000
DSK HALA CAL CAO 109.470 3.000
DSK CAL CAO HAO 108.340 3.000
DSK CAL CAO OAD 109.470 3.000
DSK CAL CAO CAR 111.000 3.000
DSK HAO CAO OAD 109.470 3.000
DSK HAO CAO CAR 108.340 3.000
DSK OAD CAO CAR 109.470 3.000
DSK CAO OAD HOAD 109.470 3.000
DSK CAO CAR HAR 108.340 3.000
DSK CAO CAR OAG 109.470 3.000
DSK CAO CAR CAS 111.000 3.000
DSK HAR CAR OAG 109.470 3.000
DSK HAR CAR CAS 108.340 3.000
DSK OAG CAR CAS 109.470 3.000
DSK CAR OAG HOAG 109.470 3.000
DSK CAR CAS HAS 108.340 3.000
DSK CAR CAS OAH 109.470 3.000
DSK CAR CAS CAQ 111.000 3.000
DSK HAS CAS OAH 109.470 3.000
DSK HAS CAS CAQ 108.340 3.000
DSK OAH CAS CAQ 109.470 3.000
DSK CAS OAH HOAH 109.470 3.000
DSK CAS CAQ HAQ 108.340 3.000
DSK CAS CAQ OAF 109.470 3.000
DSK CAS CAQ CAN 111.000 3.000
DSK HAQ CAQ OAF 109.470 3.000
DSK HAQ CAQ CAN 108.340 3.000
DSK OAF CAQ CAN 109.470 3.000
DSK CAQ OAF HOAF 109.470 3.000
DSK CAQ CAN HAN 108.340 3.000
DSK CAQ CAN OAC 109.470 3.000
DSK CAQ CAN CAJ 111.000 3.000
DSK HAN CAN OAC 109.470 3.000
DSK HAN CAN CAJ 108.340 3.000
DSK OAC CAN CAJ 109.470 3.000
DSK CAN OAC HOAC 109.470 3.000
DSK CAN CAJ HAJ 109.470 3.000
DSK CAN CAJ HAJA 109.470 3.000
DSK CAN CAJ OAA 109.470 3.000
DSK HAJ CAJ HAJA 107.900 3.000
DSK HAJ CAJ OAA 109.470 3.000
DSK HAJA CAJ OAA 109.470 3.000
DSK CAJ OAA HOAA 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
DSK var_1 HOAI OAI CAT CAU -175.573 20.000 1
DSK var_2 OAI CAT CAP OAE -150.000 20.000 3
DSK var_3 CAT CAP OAE HOAE 179.057 20.000 1
DSK var_4 OAI CAT CAU SAV -120.000 20.000 3
DSK var_5 CAT CAU CAK OAB -56.420 20.000 3
DSK var_6 CAU CAK OAB HOAB -179.968 20.000 1
DSK var_7 CAT CAU SAV CAL 120.000 20.000 1
DSK var_8 CAU SAV CAM CAP -30.000 20.000 1
DSK var_9 SAV CAM CAP CAT 30.000 20.000 3
DSK var_10 CAU SAV CAL CAO -172.389 20.000 1
DSK var_11 SAV CAL CAO CAR -174.969 20.000 3
DSK var_12 CAL CAO OAD HOAD 59.979 20.000 1
DSK var_13 CAL CAO CAR CAS -179.969 20.000 3
DSK var_14 CAO CAR OAG HOAG 60.038 20.000 1
DSK var_15 CAO CAR CAS CAQ -174.999 20.000 3
DSK var_16 CAR CAS OAH HOAH -60.048 20.000 1
DSK var_17 CAR CAS CAQ CAN 179.967 20.000 3
DSK var_18 CAS CAQ OAF HOAF -59.990 20.000 1
DSK var_19 CAS CAQ CAN CAJ 174.996 20.000 3
DSK var_20 CAQ CAN OAC HOAC 60.023 20.000 1
DSK var_21 CAQ CAN CAJ OAA 175.018 20.000 3
DSK var_22 CAN CAJ OAA HOAA -179.975 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
DSK chir_01 CAN OAC CAJ CAQ negativ
DSK chir_02 CAO OAD CAL CAR positiv
DSK chir_03 CAP OAE CAM CAT positiv
DSK chir_04 CAQ OAF CAN CAS positiv
DSK chir_05 CAR OAG CAO CAS positiv
DSK chir_06 CAS OAH CAQ CAR positiv
DSK chir_07 CAT OAI CAP CAU negativ
DSK chir_08 CAU CAK CAT SAV positiv
DSK chir_09 SAV CAL CAM CAU positiv
# ------------------------------------------------------
|
