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
|
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
M44 M44 '. ' non-polymer 28 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M44
#
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
M44 O2 O O 0.000 0.000 0.000 0.000
M44 P P P 0.000 -1.227 0.724 0.401
M44 O1 O OH1 0.000 -1.521 1.906 -0.652
M44 HO1 H H 0.000 -2.292 2.478 -0.534
M44 N2 N NH1 0.000 -1.015 1.380 1.936
M44 HN2 H H 0.000 -1.588 1.157 2.737
M44 C4 C CH1 0.000 0.114 2.320 1.955
M44 H4 H H 0.000 0.275 2.721 0.945
M44 C6 C CH3 0.000 1.376 1.591 2.422
M44 H6B H H 0.000 2.191 2.267 2.437
M44 H6A H H 0.000 1.222 1.204 3.396
M44 H6 H H 0.000 1.592 0.795 1.757
M44 C5 C CH3 0.000 -0.195 3.470 2.917
M44 H5B H H 0.000 0.618 4.148 2.932
M44 H5A H H 0.000 -1.069 3.975 2.595
M44 H5 H H 0.000 -0.350 3.085 3.892
M44 N1 N NH1 0.000 -2.527 -0.344 0.422
M44 HN1 H H 0.000 -3.085 -0.550 1.239
M44 C1 C CH1 0.000 -2.743 -0.938 -0.904
M44 H1 H H 0.000 -2.344 -0.265 -1.676
M44 C3 C CH3 0.000 -4.242 -1.144 -1.133
M44 H3B H H 0.000 -4.398 -1.572 -2.090
M44 H3A H H 0.000 -4.628 -1.793 -0.390
M44 H3 H H 0.000 -4.740 -0.211 -1.079
M44 C2 C CH3 0.000 -2.024 -2.286 -0.982
M44 H2B H H 0.000 -0.986 -2.144 -0.824
M44 H2A H H 0.000 -2.407 -2.936 -0.238
M44 H2 H H 0.000 -2.179 -2.716 -1.938
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
M44 O2 n/a P START
M44 P O2 N1 .
M44 O1 P HO1 .
M44 HO1 O1 . .
M44 N2 P C4 .
M44 HN2 N2 . .
M44 C4 N2 C5 .
M44 H4 C4 . .
M44 C6 C4 H6 .
M44 H6B C6 . .
M44 H6A C6 . .
M44 H6 C6 . .
M44 C5 C4 H5 .
M44 H5B C5 . .
M44 H5A C5 . .
M44 H5 C5 . .
M44 N1 P C1 .
M44 HN1 N1 . .
M44 C1 N1 C2 .
M44 H1 C1 . .
M44 C3 C1 H3 .
M44 H3B C3 . .
M44 H3A C3 . .
M44 H3 C3 . .
M44 C2 C1 H2 .
M44 H2B C2 . .
M44 H2A C2 . .
M44 H2 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
M44 N1 P single 1.750 0.020
M44 N2 P single 1.750 0.020
M44 P O2 double 1.480 0.020
M44 O1 P single 1.610 0.020
M44 C3 C1 single 1.524 0.020
M44 C1 N1 single 1.450 0.020
M44 C2 C1 single 1.524 0.020
M44 H1 C1 single 1.099 0.020
M44 HN1 N1 single 1.010 0.020
M44 HO1 O1 single 0.967 0.020
M44 H2 C2 single 1.059 0.020
M44 H2A C2 single 1.059 0.020
M44 H2B C2 single 1.059 0.020
M44 C4 N2 single 1.450 0.020
M44 HN2 N2 single 1.010 0.020
M44 H3 C3 single 1.059 0.020
M44 H3A C3 single 1.059 0.020
M44 H3B C3 single 1.059 0.020
M44 C5 C4 single 1.524 0.020
M44 C6 C4 single 1.524 0.020
M44 H4 C4 single 1.099 0.020
M44 H5 C5 single 1.059 0.020
M44 H5A C5 single 1.059 0.020
M44 H5B C5 single 1.059 0.020
M44 H6 C6 single 1.059 0.020
M44 H6A C6 single 1.059 0.020
M44 H6B C6 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
M44 O2 P O1 109.500 3.000
M44 O2 P N2 109.500 3.000
M44 O2 P N1 109.500 3.000
M44 O1 P N2 109.500 3.000
M44 O1 P N1 109.500 3.000
M44 N2 P N1 109.500 3.000
M44 P O1 HO1 120.000 3.000
M44 P N2 HN2 120.000 3.000
M44 P N2 C4 120.000 3.000
M44 HN2 N2 C4 118.500 3.000
M44 N2 C4 H4 108.550 3.000
M44 N2 C4 C6 110.000 3.000
M44 N2 C4 C5 110.000 3.000
M44 H4 C4 C6 108.340 3.000
M44 H4 C4 C5 108.340 3.000
M44 C6 C4 C5 111.000 3.000
M44 C4 C6 H6B 109.470 3.000
M44 C4 C6 H6A 109.470 3.000
M44 C4 C6 H6 109.470 3.000
M44 H6B C6 H6A 109.470 3.000
M44 H6B C6 H6 109.470 3.000
M44 H6A C6 H6 109.470 3.000
M44 C4 C5 H5B 109.470 3.000
M44 C4 C5 H5A 109.470 3.000
M44 C4 C5 H5 109.470 3.000
M44 H5B C5 H5A 109.470 3.000
M44 H5B C5 H5 109.470 3.000
M44 H5A C5 H5 109.470 3.000
M44 P N1 HN1 120.000 3.000
M44 P N1 C1 120.000 3.000
M44 HN1 N1 C1 118.500 3.000
M44 N1 C1 H1 108.550 3.000
M44 N1 C1 C3 110.000 3.000
M44 N1 C1 C2 110.000 3.000
M44 H1 C1 C3 108.340 3.000
M44 H1 C1 C2 108.340 3.000
M44 C3 C1 C2 111.000 3.000
M44 C1 C3 H3B 109.470 3.000
M44 C1 C3 H3A 109.470 3.000
M44 C1 C3 H3 109.470 3.000
M44 H3B C3 H3A 109.470 3.000
M44 H3B C3 H3 109.470 3.000
M44 H3A C3 H3 109.470 3.000
M44 C1 C2 H2B 109.470 3.000
M44 C1 C2 H2A 109.470 3.000
M44 C1 C2 H2 109.470 3.000
M44 H2B C2 H2A 109.470 3.000
M44 H2B C2 H2 109.470 3.000
M44 H2A C2 H2 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
M44 var_1 O2 P O1 HO1 179.993 20.000 1
M44 var_2 O2 P N2 C4 59.997 20.000 1
M44 var_3 P N2 C4 C5 144.997 20.000 3
M44 var_4 N2 C4 C6 H6 60.035 20.000 3
M44 var_5 N2 C4 C5 H5 60.004 20.000 3
M44 var_6 O2 P N1 C1 -60.027 20.000 1
M44 var_7 P N1 C1 C2 94.966 20.000 3
M44 var_8 N1 C1 C3 H3 59.983 20.000 3
M44 var_9 N1 C1 C2 H2 -179.998 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
M44 chir_01 C1 N1 C2 C3 negativ
M44 chir_02 C4 N2 C5 C6 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
M44 plan-1 N1 0.020
M44 plan-1 P 0.020
M44 plan-1 C1 0.020
M44 plan-1 HN1 0.020
M44 plan-2 N2 0.020
M44 plan-2 P 0.020
M44 plan-2 C4 0.020
M44 plan-2 HN2 0.020
# ------------------------------------------------------
|
