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
|
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
MUD MUD 'N-{[(1R)-1-carboxy-2-(methylsulfanyl' non-polymer 33 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MUD
#
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
MUD O19 O OC -0.500 0.000 0.000 0.000
MUD C17 C C 0.000 0.222 1.227 0.098
MUD O18 O OC -0.500 1.342 1.687 -0.214
MUD C13 C CH1 0.000 -0.861 2.152 0.591
MUD H13 H H 0.000 -1.087 2.898 -0.184
MUD C14 C CH2 0.000 -0.387 2.862 1.860
MUD H14 H H 0.000 0.513 3.439 1.638
MUD H14A H H 0.000 -0.162 2.120 2.628
MUD S15 S S2 0.000 -1.692 3.975 2.454
MUD C16 C CH3 0.000 -0.954 4.712 3.938
MUD H16B H H 0.000 -0.064 5.232 3.682
MUD H16A H H 0.000 -1.636 5.395 4.383
MUD H16 H H 0.000 -0.719 3.953 4.643
MUD N12 N NH1 0.000 -2.068 1.376 0.887
MUD HN12 H H 0.000 -2.246 1.059 1.830
MUD C11 C C 0.000 -2.942 1.087 -0.097
MUD O20 O O 0.000 -2.729 1.469 -1.232
MUD N10 N NH1 0.000 -4.053 0.372 0.176
MUD HN10 H H 0.000 -4.230 0.054 1.118
MUD C6 C CH1 0.000 -5.002 0.058 -0.895
MUD H6 H H 0.000 -4.454 -0.109 -1.833
MUD C7 C C 0.000 -5.960 1.208 -1.070
MUD O9 O OC -0.500 -6.859 1.148 -1.938
MUD O8 O OC -0.500 -5.856 2.225 -0.349
MUD C5 C CH2 0.000 -5.784 -1.205 -0.528
MUD H5 H H 0.000 -6.553 -1.388 -1.282
MUD H5A H H 0.000 -6.257 -1.070 0.447
MUD C4 C CH2 0.000 -4.828 -2.398 -0.472
MUD H4 H H 0.000 -4.059 -2.212 0.281
MUD H4A H H 0.000 -4.356 -2.531 -1.448
MUD C2 C C 0.000 -5.599 -3.642 -0.110
MUD O3 O OC -0.500 -5.005 -4.738 -0.010
MUD O1 O OC -0.500 -6.832 -3.578 0.089
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
MUD O19 n/a C17 START
MUD C17 O19 C13 .
MUD O18 C17 . .
MUD C13 C17 N12 .
MUD H13 C13 . .
MUD C14 C13 S15 .
MUD H14 C14 . .
MUD H14A C14 . .
MUD S15 C14 C16 .
MUD C16 S15 H16 .
MUD H16B C16 . .
MUD H16A C16 . .
MUD H16 C16 . .
MUD N12 C13 C11 .
MUD HN12 N12 . .
MUD C11 N12 N10 .
MUD O20 C11 . .
MUD N10 C11 C6 .
MUD HN10 N10 . .
MUD C6 N10 C5 .
MUD H6 C6 . .
MUD C7 C6 O8 .
MUD O9 C7 . .
MUD O8 C7 . .
MUD C5 C6 C4 .
MUD H5 C5 . .
MUD H5A C5 . .
MUD C4 C5 C2 .
MUD H4 C4 . .
MUD H4A C4 . .
MUD C2 C4 O1 .
MUD O3 C2 . .
MUD O1 C2 . 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
MUD O3 C2 deloc 1.250 0.020
MUD O1 C2 deloc 1.250 0.020
MUD C2 C4 single 1.510 0.020
MUD C4 C5 single 1.524 0.020
MUD H4 C4 single 1.092 0.020
MUD H4A C4 single 1.092 0.020
MUD C5 C6 single 1.524 0.020
MUD H5 C5 single 1.092 0.020
MUD H5A C5 single 1.092 0.020
MUD C7 C6 single 1.500 0.020
MUD C6 N10 single 1.450 0.020
MUD H6 C6 single 1.099 0.020
MUD O8 C7 deloc 1.250 0.020
MUD O9 C7 deloc 1.250 0.020
MUD N10 C11 single 1.330 0.020
MUD HN10 N10 single 1.010 0.020
MUD O20 C11 double 1.220 0.020
MUD C11 N12 single 1.330 0.020
MUD N12 C13 single 1.450 0.020
MUD HN12 N12 single 1.010 0.020
MUD C14 C13 single 1.524 0.020
MUD C13 C17 single 1.500 0.020
MUD H13 C13 single 1.099 0.020
MUD C17 O19 deloc 1.250 0.020
MUD O18 C17 deloc 1.250 0.020
MUD S15 C14 single 1.762 0.020
MUD H14 C14 single 1.092 0.020
MUD H14A C14 single 1.092 0.020
MUD C16 S15 single 1.762 0.020
MUD H16 C16 single 1.059 0.020
MUD H16A C16 single 1.059 0.020
MUD H16B C16 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
MUD O19 C17 O18 123.000 3.000
MUD O19 C17 C13 118.500 3.000
MUD O18 C17 C13 118.500 3.000
MUD C17 C13 H13 108.810 3.000
MUD C17 C13 C14 109.470 3.000
MUD C17 C13 N12 111.600 3.000
MUD H13 C13 C14 108.340 3.000
MUD H13 C13 N12 108.550 3.000
MUD C14 C13 N12 110.000 3.000
MUD C13 C14 H14 109.470 3.000
MUD C13 C14 H14A 109.470 3.000
MUD C13 C14 S15 109.500 3.000
MUD H14 C14 H14A 107.900 3.000
MUD H14 C14 S15 109.500 3.000
MUD H14A C14 S15 109.500 3.000
MUD C14 S15 C16 103.007 3.000
MUD S15 C16 H16B 109.500 3.000
MUD S15 C16 H16A 109.500 3.000
MUD S15 C16 H16 109.500 3.000
MUD H16B C16 H16A 109.470 3.000
MUD H16B C16 H16 109.470 3.000
MUD H16A C16 H16 109.470 3.000
MUD C13 N12 HN12 118.500 3.000
MUD C13 N12 C11 121.500 3.000
MUD HN12 N12 C11 120.000 3.000
MUD N12 C11 O20 123.000 3.000
MUD N12 C11 N10 120.000 3.000
MUD O20 C11 N10 123.000 3.000
MUD C11 N10 HN10 120.000 3.000
MUD C11 N10 C6 121.500 3.000
MUD HN10 N10 C6 118.500 3.000
MUD N10 C6 H6 108.550 3.000
MUD N10 C6 C7 111.600 3.000
MUD N10 C6 C5 110.000 3.000
MUD H6 C6 C7 108.810 3.000
MUD H6 C6 C5 108.340 3.000
MUD C7 C6 C5 109.470 3.000
MUD C6 C7 O9 118.500 3.000
MUD C6 C7 O8 118.500 3.000
MUD O9 C7 O8 123.000 3.000
MUD C6 C5 H5 109.470 3.000
MUD C6 C5 H5A 109.470 3.000
MUD C6 C5 C4 111.000 3.000
MUD H5 C5 H5A 107.900 3.000
MUD H5 C5 C4 109.470 3.000
MUD H5A C5 C4 109.470 3.000
MUD C5 C4 H4 109.470 3.000
MUD C5 C4 H4A 109.470 3.000
MUD C5 C4 C2 109.470 3.000
MUD H4 C4 H4A 107.900 3.000
MUD H4 C4 C2 109.470 3.000
MUD H4A C4 C2 109.470 3.000
MUD C4 C2 O3 118.500 3.000
MUD C4 C2 O1 118.500 3.000
MUD O3 C2 O1 123.000 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
MUD var_1 O19 C17 C13 N12 0.057 20.000 3
MUD var_2 C17 C13 C14 S15 -179.965 20.000 3
MUD var_3 C13 C14 S15 C16 -179.995 20.000 1
MUD var_4 C14 S15 C16 H16 -60.024 20.000 1
MUD var_5 C17 C13 N12 C11 -84.971 20.000 3
MUD CONST_1 C13 N12 C11 N10 180.000 0.000 0
MUD CONST_2 N12 C11 N10 C6 180.000 0.000 0
MUD var_6 C11 N10 C6 C5 155.007 20.000 3
MUD var_7 N10 C6 C7 O8 0.032 20.000 3
MUD var_8 N10 C6 C5 C4 -64.998 20.000 3
MUD var_9 C6 C5 C4 C2 179.972 20.000 3
MUD var_10 C5 C4 C2 O1 0.015 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
MUD chir_01 C6 C5 C7 N10 negativ
MUD chir_02 C13 N12 C17 C14 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
MUD plan-1 C2 0.020
MUD plan-1 O3 0.020
MUD plan-1 O1 0.020
MUD plan-1 C4 0.020
MUD plan-2 C7 0.020
MUD plan-2 C6 0.020
MUD plan-2 O8 0.020
MUD plan-2 O9 0.020
MUD plan-3 N10 0.020
MUD plan-3 C6 0.020
MUD plan-3 C11 0.020
MUD plan-3 HN10 0.020
MUD plan-4 C11 0.020
MUD plan-4 N10 0.020
MUD plan-4 O20 0.020
MUD plan-4 N12 0.020
MUD plan-4 HN10 0.020
MUD plan-4 HN12 0.020
MUD plan-5 N12 0.020
MUD plan-5 C11 0.020
MUD plan-5 C13 0.020
MUD plan-5 HN12 0.020
MUD plan-6 C17 0.020
MUD plan-6 C13 0.020
MUD plan-6 O18 0.020
MUD plan-6 O19 0.020
# ------------------------------------------------------
|
