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
|
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
MZB MZB '(1R,2R,3R,4S,5R)-4-amino-5-[(R)-meth' non-polymer 25 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MZB
#
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
MZB O6 O O 0.000 0.000 0.000 0.000
MZB S6 S S3 0.000 -1.218 0.593 -0.428
MZB C7 C CH3 0.000 -1.387 2.235 0.321
MZB H7B H H 0.000 -2.325 2.672 0.062
MZB H7A H H 0.000 -1.331 2.171 1.384
MZB H7 H H 0.000 -0.611 2.884 -0.017
MZB C1 C CH1 0.000 -2.617 -0.323 0.276
MZB H1 H H 0.000 -2.501 -0.409 1.365
MZB C2 C CH1 0.000 -3.938 0.391 -0.060
MZB H2 H H 0.000 -3.737 1.296 -0.650
MZB O2 O OH1 0.000 -4.628 0.735 1.143
MZB HO2 H H 0.000 -5.456 1.183 0.922
MZB C3 C CH1 0.000 -4.779 -0.604 -0.885
MZB H3 H H 0.000 -4.638 -0.427 -1.961
MZB O3 O OH1 0.000 -6.161 -0.502 -0.539
MZB HO3 H H 0.000 -6.664 -1.171 -1.022
MZB C4 C CH1 0.000 -4.222 -1.993 -0.488
MZB H4 H H 0.000 -4.421 -2.733 -1.276
MZB O4 O OH1 0.000 -4.771 -2.422 0.760
MZB HO4 H H 0.000 -5.718 -2.582 0.655
MZB C5 C CH1 0.000 -2.701 -1.727 -0.358
MZB H5 H H 0.000 -2.223 -1.733 -1.347
MZB N5 N NH2 0.000 -2.078 -2.726 0.521
MZB HN5A H H 0.000 -1.671 -2.446 1.406
MZB HN5 H H 0.000 -2.052 -3.702 0.249
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
MZB O6 n/a S6 START
MZB S6 O6 C1 .
MZB C7 S6 H7 .
MZB H7B C7 . .
MZB H7A C7 . .
MZB H7 C7 . .
MZB C1 S6 C2 .
MZB H1 C1 . .
MZB C2 C1 C3 .
MZB H2 C2 . .
MZB O2 C2 HO2 .
MZB HO2 O2 . .
MZB C3 C2 C4 .
MZB H3 C3 . .
MZB O3 C3 HO3 .
MZB HO3 O3 . .
MZB C4 C3 C5 .
MZB H4 C4 . .
MZB O4 C4 HO4 .
MZB HO4 O4 . .
MZB C5 C4 N5 .
MZB H5 C5 . .
MZB N5 C5 HN5 .
MZB HN5A N5 . .
MZB HN5 N5 . END
MZB C1 C5 . 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
MZB S6 O6 double 1.480 0.020
MZB C1 S6 single 1.710 0.020
MZB C7 S6 single 1.707 0.020
MZB H7 C7 single 1.059 0.020
MZB H7A C7 single 1.059 0.020
MZB H7B C7 single 1.059 0.020
MZB C1 C5 single 1.524 0.020
MZB H1 C1 single 1.099 0.020
MZB C5 C4 single 1.524 0.020
MZB N5 C5 single 1.450 0.020
MZB H5 C5 single 1.099 0.020
MZB HN5 N5 single 1.010 0.020
MZB HN5A N5 single 1.010 0.020
MZB O4 C4 single 1.432 0.020
MZB H4 C4 single 1.099 0.020
MZB HO4 O4 single 0.967 0.020
MZB C4 C3 single 1.524 0.020
MZB H3 C3 single 1.099 0.020
MZB O3 C3 single 1.432 0.020
MZB HO3 O3 single 0.967 0.020
MZB C2 C1 single 1.524 0.020
MZB C3 C2 single 1.524 0.020
MZB H2 C2 single 1.099 0.020
MZB O2 C2 single 1.432 0.020
MZB HO2 O2 single 0.967 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
MZB O6 S6 C7 109.476 3.000
MZB O6 S6 C1 109.471 3.000
MZB C7 S6 C1 103.023 3.000
MZB S6 C7 H7B 109.500 3.000
MZB S6 C7 H7A 109.500 3.000
MZB S6 C7 H7 109.500 3.000
MZB H7B C7 H7A 109.470 3.000
MZB H7B C7 H7 109.470 3.000
MZB H7A C7 H7 109.470 3.000
MZB S6 C1 H1 109.500 3.000
MZB S6 C1 C2 109.500 3.000
MZB S6 C1 C5 109.500 3.000
MZB H1 C1 C2 108.340 3.000
MZB H1 C1 C5 108.340 3.000
MZB C2 C1 C5 111.000 3.000
MZB C1 C2 H2 108.340 3.000
MZB C1 C2 O2 109.470 3.000
MZB C1 C2 C3 111.000 3.000
MZB H2 C2 O2 109.470 3.000
MZB H2 C2 C3 108.340 3.000
MZB O2 C2 C3 109.470 3.000
MZB C2 O2 HO2 109.470 3.000
MZB C2 C3 H3 108.340 3.000
MZB C2 C3 O3 109.470 3.000
MZB C2 C3 C4 111.000 3.000
MZB H3 C3 O3 109.470 3.000
MZB H3 C3 C4 108.340 3.000
MZB O3 C3 C4 109.470 3.000
MZB C3 O3 HO3 109.470 3.000
MZB C3 C4 H4 108.340 3.000
MZB C3 C4 O4 109.470 3.000
MZB C3 C4 C5 111.000 3.000
MZB H4 C4 O4 109.470 3.000
MZB H4 C4 C5 108.340 3.000
MZB O4 C4 C5 109.470 3.000
MZB C4 O4 HO4 109.470 3.000
MZB C4 C5 H5 108.340 3.000
MZB C4 C5 N5 109.470 3.000
MZB C4 C5 C1 111.000 3.000
MZB H5 C5 N5 109.470 3.000
MZB H5 C5 C1 108.340 3.000
MZB N5 C5 C1 109.470 3.000
MZB C5 N5 HN5A 120.000 3.000
MZB C5 N5 HN5 120.000 3.000
MZB HN5A N5 HN5 120.000 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
MZB var_1 O6 S6 C7 H7 63.609 20.000 1
MZB var_2 O6 S6 C1 C2 174.189 20.000 1
MZB var_3 S6 C1 C5 C4 -150.000 20.000 3
MZB var_4 S6 C1 C2 C3 120.000 20.000 3
MZB var_5 C1 C2 O2 HO2 179.984 20.000 1
MZB var_6 C1 C2 C3 C4 30.000 20.000 3
MZB var_7 C2 C3 O3 HO3 -176.261 20.000 1
MZB var_8 C2 C3 C4 C5 -30.000 20.000 3
MZB var_9 C3 C4 O4 HO4 66.689 20.000 1
MZB var_10 C3 C4 C5 N5 150.000 20.000 3
MZB var_11 C4 C5 N5 HN5 65.202 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
MZB chir_01 S6 O6 C7 C1 positiv
MZB chir_02 C1 S6 C5 C2 positiv
MZB chir_03 C5 C1 N5 C4 negativ
MZB chir_04 C4 C5 O4 C3 negativ
MZB chir_05 C3 C4 O3 C2 negativ
MZB chir_06 C2 C1 C3 O2 negativ
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
MZB plan-1 N5 0.020
MZB plan-1 C5 0.000
MZB plan-1 HN5 0.000
MZB plan-1 HN5A 0.000
# ------------------------------------------------------
|
