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
|
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
DPA DPA '. ' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPA
#
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
DPA O8 O O 0.000 0.000 0.000 0.000
DPA C8 C C 0.000 -0.705 0.360 0.923
DPA C9 C C 0.000 -0.099 0.704 2.222
DPA O9 O O2 0.000 1.247 0.621 2.388
DPA C13 C CH3 0.000 1.522 1.013 3.735
DPA H133 H H 0.000 1.185 2.005 3.891
DPA H132 H H 0.000 1.021 0.361 4.402
DPA H131 H H 0.000 2.566 0.963 3.912
DPA C10 C C2 0.000 -0.873 1.097 3.234
DPA H102 H H 0.000 -0.434 1.350 4.187
DPA H101 H H 0.000 -1.943 1.165 3.107
DPA N7 N NH1 0.000 -2.039 0.442 0.757
DPA HN7 H H 0.000 -2.633 0.654 1.546
DPA C7 C CR6 0.000 -2.600 0.235 -0.499
DPA C2 C CR6 0.000 -3.932 -0.202 -0.614
DPA C1 C C1 0.000 -4.736 -0.434 0.587
DPA H1 H H 0.000 -4.306 -0.278 1.562
DPA O1 O O 0.000 -5.888 -0.803 0.485
DPA C6 C CR16 0.000 -1.846 0.452 -1.640
DPA H6 H H 0.000 -0.818 0.784 -1.555
DPA C5 C CR6 0.000 -2.404 0.246 -2.892
DPA O5 O O2 0.000 -1.660 0.461 -4.007
DPA C12 C CH3 0.000 -0.368 0.886 -3.566
DPA H123 H H 0.000 -0.462 1.776 -3.000
DPA H122 H H 0.000 0.067 0.130 -2.964
DPA H121 H H 0.000 0.251 1.066 -4.407
DPA C4 C CR6 0.000 -3.729 -0.181 -3.011
DPA C3 C CR16 0.000 -4.490 -0.402 -1.885
DPA H3 H H 0.000 -5.517 -0.730 -1.981
DPA O4 O O2 0.000 -4.267 -0.382 -4.244
DPA C11 C CH3 0.000 -5.614 -0.811 -4.042
DPA H113 H H 0.000 -5.619 -1.708 -3.479
DPA H112 H H 0.000 -6.148 -0.062 -3.516
DPA H111 H H 0.000 -6.076 -0.980 -4.980
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
DPA O8 n/a C8 START
DPA C8 O8 N7 .
DPA C9 C8 C10 .
DPA O9 C9 C13 .
DPA C13 O9 H131 .
DPA H133 C13 . .
DPA H132 C13 . .
DPA H131 C13 . .
DPA C10 C9 H101 .
DPA H102 C10 . .
DPA H101 C10 . .
DPA N7 C8 C7 .
DPA HN7 N7 . .
DPA C7 N7 C6 .
DPA C2 C7 C1 .
DPA C1 C2 O1 .
DPA H1 C1 . .
DPA O1 C1 . .
DPA C6 C7 C5 .
DPA H6 C6 . .
DPA C5 C6 C4 .
DPA O5 C5 C12 .
DPA C12 O5 H121 .
DPA H123 C12 . .
DPA H122 C12 . .
DPA H121 C12 . .
DPA C4 C5 O4 .
DPA C3 C4 H3 .
DPA H3 C3 . .
DPA O4 C4 C11 .
DPA C11 O4 H111 .
DPA H113 C11 . .
DPA H112 C11 . .
DPA H111 C11 . END
DPA C2 C3 . 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
DPA C1 C2 single 1.480 0.020
DPA O1 C1 double 1.220 0.020
DPA H1 C1 single 1.077 0.020
DPA C2 C3 double 1.390 0.020
DPA C2 C7 single 1.487 0.020
DPA C3 C4 single 1.390 0.020
DPA H3 C3 single 1.083 0.020
DPA C4 C5 double 1.487 0.020
DPA O4 C4 single 1.370 0.020
DPA C5 C6 single 1.390 0.020
DPA O5 C5 single 1.370 0.020
DPA C6 C7 double 1.390 0.020
DPA H6 C6 single 1.083 0.020
DPA C7 N7 single 1.350 0.020
DPA C9 C8 single 1.460 0.020
DPA N7 C8 single 1.330 0.020
DPA C8 O8 double 1.220 0.020
DPA C10 C9 double 1.320 0.020
DPA O9 C9 single 1.454 0.020
DPA H101 C10 single 1.077 0.020
DPA H102 C10 single 1.077 0.020
DPA C11 O4 single 1.426 0.020
DPA H111 C11 single 1.059 0.020
DPA H112 C11 single 1.059 0.020
DPA H113 C11 single 1.059 0.020
DPA C12 O5 single 1.426 0.020
DPA H121 C12 single 1.059 0.020
DPA H122 C12 single 1.059 0.020
DPA H123 C12 single 1.059 0.020
DPA C13 O9 single 1.426 0.020
DPA H131 C13 single 1.059 0.020
DPA H132 C13 single 1.059 0.020
DPA H133 C13 single 1.059 0.020
DPA HN7 N7 single 1.010 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
DPA O8 C8 C9 120.500 3.000
DPA O8 C8 N7 123.000 3.000
DPA C9 C8 N7 120.000 3.000
DPA C8 C9 O9 120.000 3.000
DPA C8 C9 C10 120.000 3.000
DPA O9 C9 C10 120.000 3.000
DPA C9 O9 C13 120.000 3.000
DPA O9 C13 H133 109.470 3.000
DPA O9 C13 H132 109.470 3.000
DPA O9 C13 H131 109.470 3.000
DPA H133 C13 H132 109.470 3.000
DPA H133 C13 H131 109.470 3.000
DPA H132 C13 H131 109.470 3.000
DPA C9 C10 H102 120.000 3.000
DPA C9 C10 H101 120.000 3.000
DPA H102 C10 H101 120.000 3.000
DPA C8 N7 HN7 120.000 3.000
DPA C8 N7 C7 120.000 3.000
DPA HN7 N7 C7 120.000 3.000
DPA N7 C7 C2 120.000 3.000
DPA N7 C7 C6 120.000 3.000
DPA C2 C7 C6 120.000 3.000
DPA C7 C2 C1 120.000 3.000
DPA C7 C2 C3 120.000 3.000
DPA C1 C2 C3 120.000 3.000
DPA C2 C1 H1 120.000 3.000
DPA C2 C1 O1 120.000 3.000
DPA H1 C1 O1 123.000 3.000
DPA C7 C6 H6 120.000 3.000
DPA C7 C6 C5 120.000 3.000
DPA H6 C6 C5 120.000 3.000
DPA C6 C5 O5 120.000 3.000
DPA C6 C5 C4 120.000 3.000
DPA O5 C5 C4 120.000 3.000
DPA C5 O5 C12 120.000 3.000
DPA O5 C12 H123 109.470 3.000
DPA O5 C12 H122 109.470 3.000
DPA O5 C12 H121 109.470 3.000
DPA H123 C12 H122 109.470 3.000
DPA H123 C12 H121 109.470 3.000
DPA H122 C12 H121 109.470 3.000
DPA C5 C4 C3 120.000 3.000
DPA C5 C4 O4 120.000 3.000
DPA C3 C4 O4 120.000 3.000
DPA C4 C3 H3 120.000 3.000
DPA C4 C3 C2 120.000 3.000
DPA H3 C3 C2 120.000 3.000
DPA C4 O4 C11 120.000 3.000
DPA O4 C11 H113 109.470 3.000
DPA O4 C11 H112 109.470 3.000
DPA O4 C11 H111 109.470 3.000
DPA H113 C11 H112 109.470 3.000
DPA H113 C11 H111 109.470 3.000
DPA H112 C11 H111 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
DPA var_1 O8 C8 C9 C10 -179.933 20.000 1
DPA var_2 C8 C9 O9 C13 179.999 20.000 1
DPA var_3 C9 O9 C13 H131 179.999 20.000 1
DPA CONST_1 C8 C9 C10 H101 0.009 0.000 0
DPA CONST_2 O8 C8 N7 C7 0.000 0.000 0
DPA var_4 C8 N7 C7 C6 -24.788 20.000 1
DPA CONST_3 N7 C7 C2 C1 0.000 0.000 0
DPA CONST_4 C7 C2 C3 C4 0.000 0.000 0
DPA var_5 C7 C2 C1 O1 179.499 20.000 1
DPA CONST_5 N7 C7 C6 C5 180.000 0.000 0
DPA CONST_6 C7 C6 C5 C4 0.000 0.000 0
DPA var_6 C6 C5 O5 C12 -0.018 20.000 1
DPA var_7 C5 O5 C12 H121 179.998 20.000 1
DPA CONST_7 C6 C5 C4 O4 180.000 0.000 0
DPA CONST_8 C5 C4 C3 C2 0.000 0.000 0
DPA var_8 C5 C4 O4 C11 179.949 20.000 1
DPA var_9 C4 O4 C11 H111 -179.987 20.000 1
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
DPA plan-1 C1 0.020
DPA plan-1 C2 0.020
DPA plan-1 O1 0.020
DPA plan-1 H1 0.020
DPA plan-2 C2 0.020
DPA plan-2 C1 0.020
DPA plan-2 C3 0.020
DPA plan-2 C7 0.020
DPA plan-2 C4 0.020
DPA plan-2 C5 0.020
DPA plan-2 C6 0.020
DPA plan-2 H3 0.020
DPA plan-2 O4 0.020
DPA plan-2 O5 0.020
DPA plan-2 H6 0.020
DPA plan-2 N7 0.020
DPA plan-2 H1 0.020
DPA plan-2 HN7 0.020
DPA plan-3 C8 0.020
DPA plan-3 C9 0.020
DPA plan-3 N7 0.020
DPA plan-3 O8 0.020
DPA plan-3 HN7 0.020
DPA plan-4 C9 0.020
DPA plan-4 C8 0.020
DPA plan-4 C10 0.020
DPA plan-4 O9 0.020
DPA plan-4 H101 0.020
DPA plan-4 H102 0.020
DPA plan-5 N7 0.020
DPA plan-5 C7 0.020
DPA plan-5 C8 0.020
DPA plan-5 HN7 0.020
# ------------------------------------------------------
|
