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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
OXQ OXQ '4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXY' non-polymer 10 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OXQ
#
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
OXQ O8 O OC -0.500 0.000 0.000 0.000
OXQ C6 C C 0.000 -0.522 -0.011 -1.137
OXQ O9 O OC -0.500 0.202 -0.033 -2.157
OXQ C2 C CR5 0.000 -1.996 0.004 -1.273
OXQ N3 N NRD5 0.000 -2.720 -0.002 -2.371
OXQ O4 O O2 0.000 -3.892 0.016 -2.077
OXQ N5 N NRD5 0.000 -4.143 0.036 -0.895
OXQ C1 C CR5 0.000 -3.024 0.027 -0.211
OXQ O7 O OH1 0.000 -2.854 0.042 1.134
OXQ HO7 H H 0.000 -2.813 -0.790 1.585
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
OXQ O8 n/a C6 START
OXQ C6 O8 C2 .
OXQ O9 C6 . .
OXQ C2 C6 N3 .
OXQ N3 C2 O4 .
OXQ O4 N3 N5 .
OXQ N5 O4 C1 .
OXQ C1 N5 O7 .
OXQ O7 C1 HO7 .
OXQ HO7 O7 . END
OXQ C2 C1 . 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
OXQ O9 C6 deloc 1.250 0.020
OXQ C6 O8 deloc 1.250 0.020
OXQ C2 C6 single 1.490 0.020
OXQ C2 C1 single 1.490 0.020
OXQ N3 C2 double 1.350 0.020
OXQ O7 C1 single 1.480 0.020
OXQ C1 N5 double 1.350 0.020
OXQ HO7 O7 single 0.967 0.020
OXQ O4 N3 single 1.337 0.020
OXQ N5 O4 single 1.337 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
OXQ O8 C6 O9 123.000 3.000
OXQ O8 C6 C2 120.000 3.000
OXQ O9 C6 C2 120.000 3.000
OXQ C6 C2 N3 126.000 3.000
OXQ C6 C2 C1 117.000 3.000
OXQ N3 C2 C1 108.000 3.000
OXQ C2 N3 O4 108.000 3.000
OXQ N3 O4 N5 120.000 3.000
OXQ O4 N5 C1 108.000 3.000
OXQ N5 C1 O7 108.000 3.000
OXQ N5 C1 C2 108.000 3.000
OXQ O7 C1 C2 108.000 3.000
OXQ C1 O7 HO7 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
OXQ var_1 O8 C6 C2 N3 179.918 20.000 1
OXQ CONST_1 C6 C2 C1 N5 180.000 0.000 0
OXQ CONST_2 C6 C2 N3 O4 180.000 0.000 0
OXQ CONST_3 C2 N3 O4 N5 0.000 0.000 0
OXQ CONST_4 N3 O4 N5 C1 0.000 0.000 0
OXQ CONST_5 O4 N5 C1 O7 180.000 0.000 0
OXQ var_2 N5 C1 O7 HO7 89.930 20.000 1
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
OXQ plan-1 C6 0.020
OXQ plan-1 O9 0.020
OXQ plan-1 O8 0.020
OXQ plan-1 C2 0.020
OXQ plan-2 C2 0.020
OXQ plan-2 C6 0.020
OXQ plan-2 C1 0.020
OXQ plan-2 N3 0.020
OXQ plan-2 O4 0.020
OXQ plan-2 N5 0.020
OXQ plan-2 O7 0.020
# ------------------------------------------------------
|
