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
|
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
ALQ ALQ '2-METHYL-PROPIONIC ACID ' non-polymer 13 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALQ
#
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
ALQ OXT O OC -0.500 0.000 0.000 0.000
ALQ C C C 0.000 -1.236 0.114 0.155
ALQ O O OC -0.500 -2.010 -0.721 -0.364
ALQ CA C CH1 0.000 -1.792 1.255 0.967
ALQ HA H H 0.000 -1.400 1.201 1.992
ALQ CB C CH3 0.000 -3.319 1.161 0.998
ALQ HB3 H H 0.000 -3.608 0.241 1.438
ALQ HB2 H H 0.000 -3.712 1.962 1.569
ALQ HB1 H H 0.000 -3.698 1.214 0.010
ALQ CM C CH3 0.000 -1.376 2.582 0.331
ALQ HM3 H H 0.000 -0.319 2.648 0.308
ALQ HM2 H H 0.000 -1.753 2.635 -0.658
ALQ HM1 H H 0.000 -1.767 3.386 0.900
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
ALQ OXT n/a C START
ALQ C OXT CA .
ALQ O C . .
ALQ CA C CM .
ALQ HA CA . .
ALQ CB CA HB1 .
ALQ HB3 CB . .
ALQ HB2 CB . .
ALQ HB1 CB . .
ALQ CM CA HM1 .
ALQ HM3 CM . .
ALQ HM2 CM . .
ALQ HM1 CM . 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
ALQ CM CA single 1.524 0.020
ALQ HM1 CM single 1.059 0.020
ALQ HM2 CM single 1.059 0.020
ALQ HM3 CM single 1.059 0.020
ALQ CB CA single 1.524 0.020
ALQ CA C single 1.500 0.020
ALQ HA CA single 1.099 0.020
ALQ HB1 CB single 1.059 0.020
ALQ HB2 CB single 1.059 0.020
ALQ HB3 CB single 1.059 0.020
ALQ O C deloc 1.250 0.020
ALQ C OXT deloc 1.250 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
ALQ OXT C O 123.000 3.000
ALQ OXT C CA 118.500 3.000
ALQ O C CA 118.500 3.000
ALQ C CA HA 108.810 3.000
ALQ C CA CB 109.470 3.000
ALQ C CA CM 109.470 3.000
ALQ HA CA CB 108.340 3.000
ALQ HA CA CM 108.340 3.000
ALQ CB CA CM 111.000 3.000
ALQ CA CB HB3 109.470 3.000
ALQ CA CB HB2 109.470 3.000
ALQ CA CB HB1 109.470 3.000
ALQ HB3 CB HB2 109.470 3.000
ALQ HB3 CB HB1 109.470 3.000
ALQ HB2 CB HB1 109.470 3.000
ALQ CA CM HM3 109.470 3.000
ALQ CA CM HM2 109.470 3.000
ALQ CA CM HM1 109.470 3.000
ALQ HM3 CM HM2 109.470 3.000
ALQ HM3 CM HM1 109.470 3.000
ALQ HM2 CM HM1 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
ALQ var_1 OXT C CA CM 60.018 20.000 3
ALQ var_2 C CA CB HB1 -60.019 20.000 3
ALQ var_3 C CA CM HM1 179.965 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
ALQ chir_01 CA CM CB C 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
ALQ plan-1 C 0.020
ALQ plan-1 CA 0.000
ALQ plan-1 O 0.000
ALQ plan-1 OXT 0.000
# ------------------------------------------------------
|
