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
HT5 HT5 '(4S)-4-(decanoylamino)-5-hydroxy-3,4' non-polymer 46 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HT5
#
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
HT5 O1 O O 0.000 0.000 0.000 0.000
HT5 C10 C C 0.000 -1.026 0.491 0.422
HT5 N2 N NH1 0.000 -1.096 0.910 1.701
HT5 HA H H 0.000 -1.950 1.319 2.052
HT5 C11 C CH1 0.000 0.067 0.771 2.582
HT5 H11 H H 0.000 0.985 0.912 1.996
HT5 C12 C C 0.000 0.070 -0.603 3.185
HT5 O2 O OH1 0.000 -0.263 -1.727 2.526
HT5 H2 H H 0.000 -0.184 -2.488 3.120
HT5 C13 C CH2 0.000 -0.001 1.838 3.679
HT5 H131 H H 0.000 -1.031 2.036 3.983
HT5 H132 H H 0.000 0.469 2.771 3.361
HT5 C14 C CH2 0.000 0.783 1.246 4.869
HT5 H141 H H 0.000 0.394 1.591 5.829
HT5 H142 H H 0.000 1.850 1.467 4.808
HT5 SD S ST 1.000 0.525 -0.547 4.718
HT5 HSD2 H H 0.000 -0.376 -0.995 5.432
HT5 HSD1 H H 0.000 1.544 -1.224 4.871
HT5 C9 C CH2 0.000 -2.219 0.639 -0.486
HT5 H9C1 H H 0.000 -2.489 1.694 -0.563
HT5 H9C2 H H 0.000 -3.060 0.078 -0.074
HT5 C2 C CH2 0.000 -1.874 0.097 -1.874
HT5 H2C1 H H 0.000 -1.603 -0.958 -1.796
HT5 H2C2 H H 0.000 -1.031 0.658 -2.284
HT5 C1 C CH2 0.000 -3.085 0.247 -2.796
HT5 H1C1 H H 0.000 -3.355 1.303 -2.873
HT5 H1C2 H H 0.000 -3.927 -0.313 -2.384
HT5 C50 C CH2 0.000 -2.740 -0.295 -4.185
HT5 H501 H H 0.000 -2.470 -1.350 -4.107
HT5 H502 H H 0.000 -1.898 0.265 -4.595
HT5 C3 C CH2 0.000 -3.952 -0.145 -5.107
HT5 H3C1 H H 0.000 -4.222 0.910 -5.184
HT5 H3C2 H H 0.000 -4.794 -0.705 -4.695
HT5 C4 C CH2 0.000 -3.606 -0.688 -6.495
HT5 H4C1 H H 0.000 -3.336 -1.743 -6.416
HT5 H4C2 H H 0.000 -2.764 -0.127 -6.905
HT5 C5 C CH2 0.000 -4.818 -0.537 -7.417
HT5 H5C1 H H 0.000 -5.088 0.518 -7.494
HT5 H5C2 H H 0.000 -5.660 -1.098 -7.005
HT5 C6 C CH2 0.000 -4.473 -1.080 -8.806
HT5 H6C1 H H 0.000 -4.203 -2.135 -8.727
HT5 H6C2 H H 0.000 -3.630 -0.519 -9.216
HT5 C8 C CH3 0.000 -5.685 -0.930 -9.728
HT5 H8C3 H H 0.000 -5.449 -1.305 -10.691
HT5 H8C2 H H 0.000 -6.504 -1.474 -9.331
HT5 H8C1 H H 0.000 -5.949 0.094 -9.806
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
HT5 O1 n/a C10 START
HT5 C10 O1 C9 .
HT5 N2 C10 C11 .
HT5 HA N2 . .
HT5 C11 N2 C13 .
HT5 H11 C11 . .
HT5 C12 C11 O2 .
HT5 O2 C12 H2 .
HT5 H2 O2 . .
HT5 C13 C11 C14 .
HT5 H131 C13 . .
HT5 H132 C13 . .
HT5 C14 C13 SD .
HT5 H141 C14 . .
HT5 H142 C14 . .
HT5 SD C14 HSD1 .
HT5 HSD2 SD . .
HT5 HSD1 SD . .
HT5 C9 C10 C2 .
HT5 H9C1 C9 . .
HT5 H9C2 C9 . .
HT5 C2 C9 C1 .
HT5 H2C1 C2 . .
HT5 H2C2 C2 . .
HT5 C1 C2 C50 .
HT5 H1C1 C1 . .
HT5 H1C2 C1 . .
HT5 C50 C1 C3 .
HT5 H501 C50 . .
HT5 H502 C50 . .
HT5 C3 C50 C4 .
HT5 H3C1 C3 . .
HT5 H3C2 C3 . .
HT5 C4 C3 C5 .
HT5 H4C1 C4 . .
HT5 H4C2 C4 . .
HT5 C5 C4 C6 .
HT5 H5C1 C5 . .
HT5 H5C2 C5 . .
HT5 C6 C5 C8 .
HT5 H6C1 C6 . .
HT5 H6C2 C6 . .
HT5 C8 C6 H8C1 .
HT5 H8C3 C8 . .
HT5 H8C2 C8 . .
HT5 H8C1 C8 . END
HT5 SD C12 . 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
HT5 O2 C12 single 1.330 0.020
HT5 SD C12 double 1.565 0.020
HT5 C12 C11 single 1.500 0.020
HT5 SD C14 single 1.662 0.020
HT5 C14 C13 single 1.524 0.020
HT5 C13 C11 single 1.524 0.020
HT5 C11 N2 single 1.450 0.020
HT5 N2 C10 single 1.330 0.020
HT5 C10 O1 double 1.220 0.020
HT5 C9 C10 single 1.510 0.020
HT5 C2 C9 single 1.524 0.020
HT5 C1 C2 single 1.524 0.020
HT5 C50 C1 single 1.524 0.020
HT5 C3 C50 single 1.524 0.020
HT5 C4 C3 single 1.524 0.020
HT5 C5 C4 single 1.524 0.020
HT5 C6 C5 single 1.524 0.020
HT5 C8 C6 single 1.513 0.020
HT5 H2 O2 single 0.967 0.020
HT5 H11 C11 single 1.099 0.020
HT5 H141 C14 single 1.092 0.020
HT5 H142 C14 single 1.092 0.020
HT5 H131 C13 single 1.092 0.020
HT5 H132 C13 single 1.092 0.020
HT5 HA N2 single 1.010 0.020
HT5 H9C1 C9 single 1.092 0.020
HT5 H9C2 C9 single 1.092 0.020
HT5 H2C1 C2 single 1.092 0.020
HT5 H2C2 C2 single 1.092 0.020
HT5 H1C1 C1 single 1.092 0.020
HT5 H1C2 C1 single 1.092 0.020
HT5 H501 C50 single 1.092 0.020
HT5 H502 C50 single 1.092 0.020
HT5 H3C1 C3 single 1.092 0.020
HT5 H3C2 C3 single 1.092 0.020
HT5 H4C1 C4 single 1.092 0.020
HT5 H4C2 C4 single 1.092 0.020
HT5 H5C1 C5 single 1.092 0.020
HT5 H5C2 C5 single 1.092 0.020
HT5 H6C1 C6 single 1.092 0.020
HT5 H6C2 C6 single 1.092 0.020
HT5 H8C1 C8 single 1.059 0.020
HT5 H8C2 C8 single 1.059 0.020
HT5 H8C3 C8 single 1.059 0.020
HT5 HSD1 SD single 1.234 0.020
HT5 HSD2 SD 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
HT5 O1 C10 N2 123.000 3.000
HT5 O1 C10 C9 120.500 3.000
HT5 N2 C10 C9 116.500 3.000
HT5 C10 N2 HA 120.000 3.000
HT5 C10 N2 C11 121.500 3.000
HT5 HA N2 C11 118.500 3.000
HT5 N2 C11 H11 108.550 3.000
HT5 N2 C11 C12 111.600 3.000
HT5 N2 C11 C13 110.000 3.000
HT5 H11 C11 C12 108.810 3.000
HT5 H11 C11 C13 108.340 3.000
HT5 C12 C11 C13 109.470 3.000
HT5 C11 C12 O2 120.000 3.000
HT5 C11 C12 SD 120.000 3.000
HT5 O2 C12 SD 120.000 3.000
HT5 C12 O2 H2 109.470 3.000
HT5 C11 C13 H131 109.470 3.000
HT5 C11 C13 H132 109.470 3.000
HT5 C11 C13 C14 111.000 3.000
HT5 H131 C13 H132 107.900 3.000
HT5 H131 C13 C14 109.470 3.000
HT5 H132 C13 C14 109.470 3.000
HT5 C13 C14 H141 109.470 3.000
HT5 C13 C14 H142 109.470 3.000
HT5 C13 C14 SD 109.500 3.000
HT5 H141 C14 H142 107.900 3.000
HT5 H141 C14 SD 109.500 3.000
HT5 H142 C14 SD 109.500 3.000
HT5 C14 SD HSD2 109.500 3.000
HT5 C14 SD HSD1 109.500 3.000
HT5 C14 SD C12 109.500 3.000
HT5 HSD2 SD HSD1 109.500 3.000
HT5 HSD2 SD C12 109.500 3.000
HT5 HSD1 SD C12 109.500 3.000
HT5 C10 C9 H9C1 109.470 3.000
HT5 C10 C9 H9C2 109.470 3.000
HT5 C10 C9 C2 109.470 3.000
HT5 H9C1 C9 H9C2 107.900 3.000
HT5 H9C1 C9 C2 109.470 3.000
HT5 H9C2 C9 C2 109.470 3.000
HT5 C9 C2 H2C1 109.470 3.000
HT5 C9 C2 H2C2 109.470 3.000
HT5 C9 C2 C1 111.000 3.000
HT5 H2C1 C2 H2C2 107.900 3.000
HT5 H2C1 C2 C1 109.470 3.000
HT5 H2C2 C2 C1 109.470 3.000
HT5 C2 C1 H1C1 109.470 3.000
HT5 C2 C1 H1C2 109.470 3.000
HT5 C2 C1 C50 111.000 3.000
HT5 H1C1 C1 H1C2 107.900 3.000
HT5 H1C1 C1 C50 109.470 3.000
HT5 H1C2 C1 C50 109.470 3.000
HT5 C1 C50 H501 109.470 3.000
HT5 C1 C50 H502 109.470 3.000
HT5 C1 C50 C3 111.000 3.000
HT5 H501 C50 H502 107.900 3.000
HT5 H501 C50 C3 109.470 3.000
HT5 H502 C50 C3 109.470 3.000
HT5 C50 C3 H3C1 109.470 3.000
HT5 C50 C3 H3C2 109.470 3.000
HT5 C50 C3 C4 111.000 3.000
HT5 H3C1 C3 H3C2 107.900 3.000
HT5 H3C1 C3 C4 109.470 3.000
HT5 H3C2 C3 C4 109.470 3.000
HT5 C3 C4 H4C1 109.470 3.000
HT5 C3 C4 H4C2 109.470 3.000
HT5 C3 C4 C5 111.000 3.000
HT5 H4C1 C4 H4C2 107.900 3.000
HT5 H4C1 C4 C5 109.470 3.000
HT5 H4C2 C4 C5 109.470 3.000
HT5 C4 C5 H5C1 109.470 3.000
HT5 C4 C5 H5C2 109.470 3.000
HT5 C4 C5 C6 111.000 3.000
HT5 H5C1 C5 H5C2 107.900 3.000
HT5 H5C1 C5 C6 109.470 3.000
HT5 H5C2 C5 C6 109.470 3.000
HT5 C5 C6 H6C1 109.470 3.000
HT5 C5 C6 H6C2 109.470 3.000
HT5 C5 C6 C8 111.000 3.000
HT5 H6C1 C6 H6C2 107.900 3.000
HT5 H6C1 C6 C8 109.470 3.000
HT5 H6C2 C6 C8 109.470 3.000
HT5 C6 C8 H8C3 109.470 3.000
HT5 C6 C8 H8C2 109.470 3.000
HT5 C6 C8 H8C1 109.470 3.000
HT5 H8C3 C8 H8C2 109.470 3.000
HT5 H8C3 C8 H8C1 109.470 3.000
HT5 H8C2 C8 H8C1 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
HT5 CONST_1 O1 C10 N2 C11 0.000 0.000 0
HT5 var_1 C10 N2 C11 C13 153.780 20.000 3
HT5 var_2 N2 C11 C12 O2 30.000 20.000 3
HT5 var_3 C11 C12 O2 H2 179.940 20.000 1
HT5 var_4 N2 C11 C13 C14 150.000 20.000 3
HT5 var_5 C11 C13 C14 SD -30.000 20.000 3
HT5 var_6 C13 C14 SD C12 30.000 20.000 1
HT5 var_7 C14 SD C12 C11 0.000 20.000 1
HT5 var_8 O1 C10 C9 C2 -0.063 20.000 3
HT5 var_9 C10 C9 C2 C1 -179.987 20.000 3
HT5 var_10 C9 C2 C1 C50 -179.969 20.000 3
HT5 var_11 C2 C1 C50 C3 180.000 20.000 3
HT5 var_12 C1 C50 C3 C4 -179.997 20.000 3
HT5 var_13 C50 C3 C4 C5 180.000 20.000 3
HT5 var_14 C3 C4 C5 C6 179.997 20.000 3
HT5 var_15 C4 C5 C6 C8 180.000 20.000 3
HT5 var_16 C5 C6 C8 H8C1 59.986 20.000 3
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
HT5 chir_01 C11 N2 C12 C13 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
HT5 plan-1 C10 0.020
HT5 plan-1 O1 0.020
HT5 plan-1 N2 0.020
HT5 plan-1 C9 0.020
HT5 plan-1 HA 0.020
HT5 plan-2 N2 0.020
HT5 plan-2 C10 0.020
HT5 plan-2 C11 0.020
HT5 plan-2 HA 0.020
HT5 plan-3 C12 0.020
HT5 plan-3 SD 0.020
HT5 plan-3 C11 0.020
HT5 plan-3 O2 0.020
# ------------------------------------------------------
|
