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
|
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
DAC DAC '2-DECENOYL N-ACETYL CYSTEAMINE ' non-polymer 43 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAC
#
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
DAC "O4'" O O 0.000 0.000 0.000 0.000
DAC "C4'" C C 0.000 -0.561 0.574 -0.909
DAC "C5'" C CH3 0.000 0.242 1.143 -2.050
DAC "H5'3" H H 0.000 -0.064 0.693 -2.958
DAC "H5'2" H H 0.000 0.085 2.190 -2.106
DAC "H5'1" H H 0.000 1.272 0.950 -1.890
DAC "N3'" N NH1 0.000 -1.902 0.700 -0.899
DAC "HN'" H H 0.000 -2.370 1.177 -1.657
DAC "C2'" C CH2 0.000 -2.683 0.145 0.210
DAC "H2'1" H H 0.000 -2.366 0.610 1.146
DAC "H2'2" H H 0.000 -2.518 -0.933 0.267
DAC "C1'" C CH2 0.000 -4.169 0.425 -0.024
DAC "H1'1" H H 0.000 -4.483 -0.040 -0.960
DAC "H1'2" H H 0.000 -4.331 1.503 -0.081
DAC S S S2 0.000 -5.133 -0.261 1.346
DAC C1 C C 0.000 -6.757 0.191 0.834
DAC O1 O O 0.000 -6.919 0.801 -0.207
DAC C2 C C1 0.000 -7.916 -0.167 1.665
DAC H2 H H 0.000 -7.767 -0.613 2.634
DAC C3 C C1 0.000 -9.148 0.060 1.220
DAC H3 H H 0.000 -9.981 0.030 1.902
DAC C4 C CH2 0.000 -9.379 0.360 -0.239
DAC H41 H H 0.000 -8.537 -0.016 -0.825
DAC H42 H H 0.000 -9.465 1.439 -0.379
DAC C5 C CH2 0.000 -10.668 -0.321 -0.702
DAC H51 H H 0.000 -11.508 0.055 -0.114
DAC H52 H H 0.000 -10.580 -1.400 -0.560
DAC C6 C CH2 0.000 -10.903 -0.018 -2.182
DAC H61 H H 0.000 -10.061 -0.393 -2.767
DAC H62 H H 0.000 -10.989 1.062 -2.322
DAC C7 C CH2 0.000 -12.192 -0.699 -2.644
DAC H71 H H 0.000 -13.032 -0.322 -2.057
DAC H72 H H 0.000 -12.104 -1.778 -2.502
DAC C8 C CH2 0.000 -12.427 -0.395 -4.126
DAC H81 H H 0.000 -11.585 -0.771 -4.712
DAC H82 H H 0.000 -12.513 0.684 -4.267
DAC C9 C CH2 0.000 -13.716 -1.076 -4.589
DAC H91 H H 0.000 -14.557 -0.700 -4.002
DAC H92 H H 0.000 -13.628 -2.155 -4.447
DAC C10 C CH3 0.000 -13.951 -0.772 -6.070
DAC H103 H H 0.000 -14.037 0.275 -6.210
DAC H102 H H 0.000 -13.135 -1.135 -6.642
DAC H101 H H 0.000 -14.843 -1.243 -6.394
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
DAC "O4'" n/a "C4'" START
DAC "C4'" "O4'" "N3'" .
DAC "C5'" "C4'" "H5'1" .
DAC "H5'3" "C5'" . .
DAC "H5'2" "C5'" . .
DAC "H5'1" "C5'" . .
DAC "N3'" "C4'" "C2'" .
DAC "HN'" "N3'" . .
DAC "C2'" "N3'" "C1'" .
DAC "H2'1" "C2'" . .
DAC "H2'2" "C2'" . .
DAC "C1'" "C2'" S .
DAC "H1'1" "C1'" . .
DAC "H1'2" "C1'" . .
DAC S "C1'" C1 .
DAC C1 S C2 .
DAC O1 C1 . .
DAC C2 C1 C3 .
DAC H2 C2 . .
DAC C3 C2 C4 .
DAC H3 C3 . .
DAC C4 C3 C5 .
DAC H41 C4 . .
DAC H42 C4 . .
DAC C5 C4 C6 .
DAC H51 C5 . .
DAC H52 C5 . .
DAC C6 C5 C7 .
DAC H61 C6 . .
DAC H62 C6 . .
DAC C7 C6 C8 .
DAC H71 C7 . .
DAC H72 C7 . .
DAC C8 C7 C9 .
DAC H81 C8 . .
DAC H82 C8 . .
DAC C9 C8 C10 .
DAC H91 C9 . .
DAC H92 C9 . .
DAC C10 C9 H101 .
DAC H103 C10 . .
DAC H102 C10 . .
DAC H101 C10 . END
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
DAC O1 C1 double 1.220 0.020
DAC C2 C1 single 1.475 0.020
DAC C1 S single 1.665 0.020
DAC C3 C2 double 1.330 0.020
DAC H2 C2 single 1.077 0.020
DAC C4 C3 single 1.510 0.020
DAC H3 C3 single 1.077 0.020
DAC C5 C4 single 1.524 0.020
DAC H41 C4 single 1.092 0.020
DAC H42 C4 single 1.092 0.020
DAC C6 C5 single 1.524 0.020
DAC H51 C5 single 1.092 0.020
DAC H52 C5 single 1.092 0.020
DAC C7 C6 single 1.524 0.020
DAC H61 C6 single 1.092 0.020
DAC H62 C6 single 1.092 0.020
DAC C8 C7 single 1.524 0.020
DAC H71 C7 single 1.092 0.020
DAC H72 C7 single 1.092 0.020
DAC C9 C8 single 1.524 0.020
DAC H81 C8 single 1.092 0.020
DAC H82 C8 single 1.092 0.020
DAC C10 C9 single 1.513 0.020
DAC H91 C9 single 1.092 0.020
DAC H92 C9 single 1.092 0.020
DAC H101 C10 single 1.059 0.020
DAC H102 C10 single 1.059 0.020
DAC H103 C10 single 1.059 0.020
DAC S "C1'" single 1.762 0.020
DAC "C1'" "C2'" single 1.524 0.020
DAC "H1'1" "C1'" single 1.092 0.020
DAC "H1'2" "C1'" single 1.092 0.020
DAC "C2'" "N3'" single 1.450 0.020
DAC "H2'1" "C2'" single 1.092 0.020
DAC "H2'2" "C2'" single 1.092 0.020
DAC "N3'" "C4'" single 1.330 0.020
DAC "HN'" "N3'" single 1.010 0.020
DAC "C4'" "O4'" double 1.220 0.020
DAC "C5'" "C4'" single 1.500 0.020
DAC "H5'1" "C5'" single 1.059 0.020
DAC "H5'2" "C5'" single 1.059 0.020
DAC "H5'3" "C5'" 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
DAC "O4'" "C4'" "C5'" 123.000 3.000
DAC "O4'" "C4'" "N3'" 123.000 3.000
DAC "C5'" "C4'" "N3'" 116.500 3.000
DAC "C4'" "C5'" "H5'3" 109.470 3.000
DAC "C4'" "C5'" "H5'2" 109.470 3.000
DAC "C4'" "C5'" "H5'1" 109.470 3.000
DAC "H5'3" "C5'" "H5'2" 109.470 3.000
DAC "H5'3" "C5'" "H5'1" 109.470 3.000
DAC "H5'2" "C5'" "H5'1" 109.470 3.000
DAC "C4'" "N3'" "HN'" 120.000 3.000
DAC "C4'" "N3'" "C2'" 121.500 3.000
DAC "HN'" "N3'" "C2'" 118.500 3.000
DAC "N3'" "C2'" "H2'1" 109.470 3.000
DAC "N3'" "C2'" "H2'2" 109.470 3.000
DAC "N3'" "C2'" "C1'" 112.000 3.000
DAC "H2'1" "C2'" "H2'2" 107.900 3.000
DAC "H2'1" "C2'" "C1'" 109.470 3.000
DAC "H2'2" "C2'" "C1'" 109.470 3.000
DAC "C2'" "C1'" "H1'1" 109.470 3.000
DAC "C2'" "C1'" "H1'2" 109.470 3.000
DAC "C2'" "C1'" S 109.500 3.000
DAC "H1'1" "C1'" "H1'2" 107.900 3.000
DAC "H1'1" "C1'" S 109.500 3.000
DAC "H1'2" "C1'" S 109.500 3.000
DAC "C1'" S C1 100.006 3.000
DAC S C1 O1 120.000 3.000
DAC S C1 C2 120.000 3.000
DAC O1 C1 C2 120.500 3.000
DAC C1 C2 H2 120.000 3.000
DAC C1 C2 C3 120.000 3.000
DAC H2 C2 C3 120.000 3.000
DAC C2 C3 H3 120.000 3.000
DAC C2 C3 C4 120.000 3.000
DAC H3 C3 C4 120.000 3.000
DAC C3 C4 H41 109.470 3.000
DAC C3 C4 H42 109.470 3.000
DAC C3 C4 C5 109.470 3.000
DAC H41 C4 H42 107.900 3.000
DAC H41 C4 C5 109.470 3.000
DAC H42 C4 C5 109.470 3.000
DAC C4 C5 H51 109.470 3.000
DAC C4 C5 H52 109.470 3.000
DAC C4 C5 C6 111.000 3.000
DAC H51 C5 H52 107.900 3.000
DAC H51 C5 C6 109.470 3.000
DAC H52 C5 C6 109.470 3.000
DAC C5 C6 H61 109.470 3.000
DAC C5 C6 H62 109.470 3.000
DAC C5 C6 C7 111.000 3.000
DAC H61 C6 H62 107.900 3.000
DAC H61 C6 C7 109.470 3.000
DAC H62 C6 C7 109.470 3.000
DAC C6 C7 H71 109.470 3.000
DAC C6 C7 H72 109.470 3.000
DAC C6 C7 C8 111.000 3.000
DAC H71 C7 H72 107.900 3.000
DAC H71 C7 C8 109.470 3.000
DAC H72 C7 C8 109.470 3.000
DAC C7 C8 H81 109.470 3.000
DAC C7 C8 H82 109.470 3.000
DAC C7 C8 C9 111.000 3.000
DAC H81 C8 H82 107.900 3.000
DAC H81 C8 C9 109.470 3.000
DAC H82 C8 C9 109.470 3.000
DAC C8 C9 H91 109.470 3.000
DAC C8 C9 H92 109.470 3.000
DAC C8 C9 C10 111.000 3.000
DAC H91 C9 H92 107.900 3.000
DAC H91 C9 C10 109.470 3.000
DAC H92 C9 C10 109.470 3.000
DAC C9 C10 H103 109.470 3.000
DAC C9 C10 H102 109.470 3.000
DAC C9 C10 H101 109.470 3.000
DAC H103 C10 H102 109.470 3.000
DAC H103 C10 H101 109.470 3.000
DAC H102 C10 H101 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
DAC var_1 "O4'" "C4'" "C5'" "H5'1" -0.014 20.000 1
DAC CONST_1 "O4'" "C4'" "N3'" "C2'" 0.000 0.000 0
DAC var_2 "C4'" "N3'" "C2'" "C1'" 179.962 20.000 3
DAC var_3 "N3'" "C2'" "C1'" S 179.983 20.000 3
DAC var_4 "C2'" "C1'" S C1 -179.989 20.000 1
DAC var_5 "C1'" S C1 C2 -179.934 20.000 1
DAC var_6 S C1 C2 C3 -173.619 20.000 1
DAC CONST_2 C1 C2 C3 C4 15.015 0.000 0
DAC var_7 C2 C3 C4 C5 141.570 20.000 1
DAC var_8 C3 C4 C5 C6 -179.989 20.000 3
DAC var_9 C4 C5 C6 C7 180.000 20.000 3
DAC var_10 C5 C6 C7 C8 -179.985 20.000 3
DAC var_11 C6 C7 C8 C9 180.000 20.000 3
DAC var_12 C7 C8 C9 C10 179.966 20.000 3
DAC var_13 C8 C9 C10 H101 179.952 20.000 3
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
DAC plan-1 C1 0.020
DAC plan-1 O1 0.020
DAC plan-1 C2 0.020
DAC plan-1 S 0.020
DAC plan-1 H2 0.020
DAC plan-2 C2 0.020
DAC plan-2 C1 0.020
DAC plan-2 C3 0.020
DAC plan-2 H2 0.020
DAC plan-2 C4 0.020
DAC plan-2 H3 0.020
DAC plan-3 "N3'" 0.020
DAC plan-3 "C2'" 0.020
DAC plan-3 "C4'" 0.020
DAC plan-3 "HN'" 0.020
DAC plan-4 "C4'" 0.020
DAC plan-4 "N3'" 0.020
DAC plan-4 "O4'" 0.020
DAC plan-4 "C5'" 0.020
DAC plan-4 "HN'" 0.020
# ------------------------------------------------------
|
