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
NHT NHT '(3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-' non-polymer 32 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NHT
#
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
NHT O6 O OH1 0.000 0.000 0.000 0.000
NHT H6 H H 0.000 0.962 0.084 0.056
NHT C6 C CH2 0.000 -0.602 1.281 0.198
NHT H6C1 H H 0.000 -0.250 1.971 -0.573
NHT H6C2 H H 0.000 -0.325 1.665 1.182
NHT C5 C CH1 0.000 -2.124 1.149 0.109
NHT H5 H H 0.000 -2.405 0.695 -0.851
NHT C4 C CH1 0.000 -2.775 2.531 0.245
NHT H4 H H 0.000 -2.568 2.943 1.242
NHT O4 O OH1 0.000 -2.257 3.409 -0.758
NHT HA H H 0.000 -1.303 3.509 -0.636
NHT C3 C CH1 0.000 -4.279 2.368 0.058
NHT H3 H H 0.000 -4.475 2.021 -0.966
NHT O3 O OH1 0.000 -4.911 3.635 0.248
NHT HB H H 0.000 -4.540 4.276 -0.373
NHT O5 O O2 0.000 -2.596 0.352 1.174
NHT C1 C CH1 0.000 -3.972 0.177 1.337
NHT H1 H H 0.000 -4.159 -0.148 2.371
NHT S1 S S2 0.000 -4.633 -1.094 0.207
NHT C7 C C 0.000 -6.228 -0.327 0.080
NHT N2 N N 0.000 -6.147 0.887 0.513
NHT C2 C CH1 0.000 -4.871 1.368 1.039
NHT H2 H H 0.000 -5.067 1.893 1.984
NHT N1 N NH1 0.000 -7.367 -0.929 -0.402
NHT H13 H H 0.000 -8.235 -0.413 -0.437
NHT C9 C CH2 0.000 -7.322 -2.319 -0.863
NHT H9C1 H H 0.000 -7.009 -2.965 -0.040
NHT H9C2 H H 0.000 -6.608 -2.406 -1.685
NHT C10 C CH3 0.000 -8.712 -2.741 -1.346
NHT H12 H H 0.000 -9.018 -2.115 -2.144
NHT H11 H H 0.000 -8.683 -3.747 -1.681
NHT H8 H H 0.000 -9.407 -2.657 -0.549
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
NHT O6 n/a C6 START
NHT H6 O6 . .
NHT C6 O6 C5 .
NHT H6C1 C6 . .
NHT H6C2 C6 . .
NHT C5 C6 O5 .
NHT H5 C5 . .
NHT C4 C5 C3 .
NHT H4 C4 . .
NHT O4 C4 HA .
NHT HA O4 . .
NHT C3 C4 O3 .
NHT H3 C3 . .
NHT O3 C3 HB .
NHT HB O3 . .
NHT O5 C5 C1 .
NHT C1 O5 S1 .
NHT H1 C1 . .
NHT S1 C1 C7 .
NHT C7 S1 N1 .
NHT N2 C7 C2 .
NHT C2 N2 H2 .
NHT H2 C2 . .
NHT N1 C7 C9 .
NHT H13 N1 . .
NHT C9 N1 C10 .
NHT H9C1 C9 . .
NHT H9C2 C9 . .
NHT C10 C9 H8 .
NHT H12 C10 . .
NHT H11 C10 . .
NHT H8 C10 . END
NHT C1 C2 . ADD
NHT 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
NHT C6 O6 single 1.432 0.020
NHT C5 C6 single 1.524 0.020
NHT O5 C5 single 1.426 0.020
NHT C4 C5 single 1.524 0.020
NHT C1 O5 single 1.426 0.020
NHT O4 C4 single 1.432 0.020
NHT C3 C4 single 1.524 0.020
NHT O3 C3 single 1.432 0.020
NHT C2 C3 single 1.524 0.020
NHT C2 N2 single 1.455 0.020
NHT C1 C2 single 1.524 0.020
NHT N2 C7 double 1.260 0.020
NHT S1 C1 single 1.765 0.020
NHT C7 S1 single 1.665 0.020
NHT N1 C7 single 1.330 0.020
NHT C9 N1 single 1.450 0.020
NHT C10 C9 single 1.513 0.020
NHT H6 O6 single 0.967 0.020
NHT H6C1 C6 single 1.092 0.020
NHT H6C2 C6 single 1.092 0.020
NHT H5 C5 single 1.099 0.020
NHT H4 C4 single 1.099 0.020
NHT H1 C1 single 1.099 0.020
NHT HA O4 single 0.967 0.020
NHT H3 C3 single 1.099 0.020
NHT HB O3 single 0.967 0.020
NHT H2 C2 single 1.099 0.020
NHT H9C1 C9 single 1.092 0.020
NHT H9C2 C9 single 1.092 0.020
NHT H8 C10 single 1.059 0.020
NHT H11 C10 single 1.059 0.020
NHT H12 C10 single 1.059 0.020
NHT H13 N1 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
NHT H6 O6 C6 109.470 3.000
NHT O6 C6 H6C1 109.470 3.000
NHT O6 C6 H6C2 109.470 3.000
NHT O6 C6 C5 109.470 3.000
NHT H6C1 C6 H6C2 107.900 3.000
NHT H6C1 C6 C5 109.470 3.000
NHT H6C2 C6 C5 109.470 3.000
NHT C6 C5 H5 108.340 3.000
NHT C6 C5 C4 111.000 3.000
NHT C6 C5 O5 109.470 3.000
NHT H5 C5 C4 108.340 3.000
NHT H5 C5 O5 109.470 3.000
NHT C4 C5 O5 109.470 3.000
NHT C5 C4 H4 108.340 3.000
NHT C5 C4 O4 109.470 3.000
NHT C5 C4 C3 111.000 3.000
NHT H4 C4 O4 109.470 3.000
NHT H4 C4 C3 108.340 3.000
NHT O4 C4 C3 109.470 3.000
NHT C4 O4 HA 109.470 3.000
NHT C4 C3 H3 108.340 3.000
NHT C4 C3 O3 109.470 3.000
NHT C4 C3 C2 111.000 3.000
NHT H3 C3 O3 109.470 3.000
NHT H3 C3 C2 108.340 3.000
NHT O3 C3 C2 109.470 3.000
NHT C3 O3 HB 109.470 3.000
NHT C5 O5 C1 111.800 3.000
NHT O5 C1 H1 109.470 3.000
NHT O5 C1 S1 109.500 3.000
NHT O5 C1 C2 109.470 3.000
NHT H1 C1 S1 109.500 3.000
NHT H1 C1 C2 108.340 3.000
NHT S1 C1 C2 109.500 3.000
NHT C1 S1 C7 93.968 3.000
NHT S1 C7 N2 120.000 3.000
NHT S1 C7 N1 120.000 3.000
NHT N2 C7 N1 120.000 3.000
NHT C7 N2 C2 121.000 3.000
NHT N2 C2 H2 109.470 3.000
NHT N2 C2 C1 105.000 3.000
NHT N2 C2 C3 105.000 3.000
NHT C1 C2 C3 111.000 3.000
NHT H2 C2 C1 108.340 3.000
NHT H2 C2 C3 108.340 3.000
NHT C7 N1 H13 120.000 3.000
NHT C7 N1 C9 121.500 3.000
NHT H13 N1 C9 118.500 3.000
NHT N1 C9 H9C1 109.470 3.000
NHT N1 C9 H9C2 109.470 3.000
NHT N1 C9 C10 112.000 3.000
NHT H9C1 C9 H9C2 107.900 3.000
NHT H9C1 C9 C10 109.470 3.000
NHT H9C2 C9 C10 109.470 3.000
NHT C9 C10 H12 109.470 3.000
NHT C9 C10 H11 109.470 3.000
NHT C9 C10 H8 109.470 3.000
NHT H12 C10 H11 109.470 3.000
NHT H12 C10 H8 109.470 3.000
NHT H11 C10 H8 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
NHT var_1 H6 O6 C6 C5 179.993 20.000 1
NHT var_2 O6 C6 C5 O5 65.077 20.000 3
NHT var_3 C6 C5 C4 C3 180.000 20.000 3
NHT var_4 C5 C4 O4 HA -61.292 20.000 1
NHT var_5 C5 C4 C3 O3 180.000 20.000 3
NHT var_6 C4 C3 O3 HB 57.476 20.000 1
NHT var_7 C6 C5 O5 C1 180.000 20.000 1
NHT var_8 C5 O5 C1 S1 90.000 20.000 1
NHT var_9 O5 C1 C2 N2 150.000 20.000 3
NHT var_10 O5 C1 S1 C7 -150.000 20.000 1
NHT var_11 C1 S1 C7 N1 -150.000 20.000 1
NHT CONST_1 S1 C7 N2 C2 0.000 0.000 0
NHT var_12 C7 N2 C2 C1 -30.000 20.000 3
NHT var_13 N2 C2 C3 C4 -150.000 20.000 3
NHT CONST_2 S1 C7 N1 C9 0.000 0.000 0
NHT var_14 C7 N1 C9 C10 -179.981 20.000 3
NHT var_15 N1 C9 C10 H8 -60.010 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
NHT chir_01 C1 C2 O5 S1 positiv
NHT chir_02 C2 C1 C3 N2 negativ
NHT chir_03 C3 C2 C4 O3 positiv
NHT chir_04 C4 C3 C5 O4 negativ
NHT chir_05 C5 C4 C6 O5 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
NHT plan-1 C7 0.020
NHT plan-1 N2 0.020
NHT plan-1 N1 0.020
NHT plan-1 S1 0.020
NHT plan-1 H13 0.020
NHT plan-2 N2 0.020
NHT plan-2 C2 0.020
NHT plan-2 C7 0.020
NHT plan-3 N1 0.020
NHT plan-3 C7 0.020
NHT plan-3 C9 0.020
NHT plan-3 H13 0.020
# ------------------------------------------------------
|
