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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
G3E G3E '3-hydroxyquinolin-2(1H)-one ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G3E
#
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
G3E O12 O O 0.000 0.000 0.000 0.000
G3E C9 C CR6 0.000 -1.194 -0.243 -0.001
G3E N5 N NR16 0.000 -2.077 0.772 0.000
G3E HN5 H H 0.000 -1.729 1.752 0.000
G3E C2 C CR66 0.000 -3.436 0.535 0.000
G3E C6 C CR16 0.000 -4.337 1.596 0.000
G3E H6 H H 0.000 -3.974 2.617 0.000
G3E C10 C CR16 0.000 -5.691 1.345 0.001
G3E H10 H H 0.000 -6.390 2.173 0.001
G3E C8 C CR16 0.000 -6.170 0.042 0.001
G3E H8 H H 0.000 -7.238 -0.138 0.001
G3E C1 C CR66 0.000 -3.924 -0.784 0.000
G3E C4 C CR16 0.000 -5.305 -1.014 0.000
G3E H4 H H 0.000 -5.686 -2.028 0.000
G3E C3 C CR16 0.000 -2.980 -1.903 0.000
G3E H3 H H 0.000 -3.336 -2.926 0.000
G3E C7 C CR6 0.000 -1.648 -1.632 -0.001
G3E O11 O OH1 0.000 -0.744 -2.647 -0.001
G3E HO11 H H 0.000 0.151 -2.281 -0.002
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
G3E O12 n/a C9 START
G3E C9 O12 N5 .
G3E N5 C9 C2 .
G3E HN5 N5 . .
G3E C2 N5 C1 .
G3E C6 C2 C10 .
G3E H6 C6 . .
G3E C10 C6 C8 .
G3E H10 C10 . .
G3E C8 C10 H8 .
G3E H8 C8 . .
G3E C1 C2 C3 .
G3E C4 C1 H4 .
G3E H4 C4 . .
G3E C3 C1 C7 .
G3E H3 C3 . .
G3E C7 C3 O11 .
G3E O11 C7 HO11 .
G3E HO11 O11 . END
G3E C4 C8 . ADD
G3E C7 C9 . 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
G3E C4 C8 double 1.390 0.020
G3E C4 C1 single 1.390 0.020
G3E C7 C9 single 1.487 0.020
G3E C7 C3 double 1.390 0.020
G3E O11 C7 single 1.362 0.020
G3E C6 C2 single 1.390 0.020
G3E C10 C6 double 1.390 0.020
G3E N5 C9 single 1.337 0.020
G3E C9 O12 double 1.250 0.020
G3E C8 C10 single 1.390 0.020
G3E C2 N5 single 1.337 0.020
G3E C1 C2 double 1.490 0.020
G3E C3 C1 single 1.390 0.020
G3E H4 C4 single 1.083 0.020
G3E H6 C6 single 1.083 0.020
G3E H8 C8 single 1.083 0.020
G3E HN5 N5 single 1.040 0.020
G3E H3 C3 single 1.083 0.020
G3E H10 C10 single 1.083 0.020
G3E HO11 O11 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
G3E O12 C9 N5 120.000 3.000
G3E O12 C9 C7 120.000 3.000
G3E N5 C9 C7 120.000 3.000
G3E C9 N5 HN5 120.000 3.000
G3E C9 N5 C2 120.000 3.000
G3E HN5 N5 C2 120.000 3.000
G3E N5 C2 C6 120.000 3.000
G3E N5 C2 C1 120.000 3.000
G3E C6 C2 C1 120.000 3.000
G3E C2 C6 H6 120.000 3.000
G3E C2 C6 C10 120.000 3.000
G3E H6 C6 C10 120.000 3.000
G3E C6 C10 H10 120.000 3.000
G3E C6 C10 C8 120.000 3.000
G3E H10 C10 C8 120.000 3.000
G3E C10 C8 H8 120.000 3.000
G3E C10 C8 C4 120.000 3.000
G3E H8 C8 C4 120.000 3.000
G3E C2 C1 C4 120.000 3.000
G3E C2 C1 C3 120.000 3.000
G3E C4 C1 C3 120.000 3.000
G3E C1 C4 H4 120.000 3.000
G3E C1 C4 C8 120.000 3.000
G3E H4 C4 C8 120.000 3.000
G3E C1 C3 H3 120.000 3.000
G3E C1 C3 C7 120.000 3.000
G3E H3 C3 C7 120.000 3.000
G3E C3 C7 O11 120.000 3.000
G3E C3 C7 C9 120.000 3.000
G3E O11 C7 C9 120.000 3.000
G3E C7 O11 HO11 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
G3E CONST_1 O12 C9 N5 C2 180.000 0.000 0
G3E CONST_2 C9 N5 C2 C1 0.000 0.000 0
G3E CONST_3 N5 C2 C6 C10 180.000 0.000 0
G3E CONST_4 C2 C6 C10 C8 0.000 0.000 0
G3E CONST_5 C6 C10 C8 C4 0.000 0.000 0
G3E CONST_6 N5 C2 C1 C3 0.000 0.000 0
G3E CONST_7 C2 C1 C4 C8 0.000 0.000 0
G3E CONST_8 C1 C4 C8 C10 0.000 0.000 0
G3E CONST_9 C2 C1 C3 C7 0.000 0.000 0
G3E CONST_10 C1 C3 C7 O11 180.000 0.000 0
G3E CONST_11 C3 C7 C9 O12 180.000 0.000 0
G3E var_1 C3 C7 O11 HO11 179.935 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
G3E plan-1 C4 0.020
G3E plan-1 C8 0.020
G3E plan-1 C1 0.020
G3E plan-1 H4 0.020
G3E plan-1 C6 0.020
G3E plan-1 C10 0.020
G3E plan-1 C2 0.020
G3E plan-1 H6 0.020
G3E plan-1 H8 0.020
G3E plan-1 C3 0.020
G3E plan-1 N5 0.020
G3E plan-1 C7 0.020
G3E plan-1 H3 0.020
G3E plan-1 H10 0.020
G3E plan-1 C9 0.020
G3E plan-1 O11 0.020
G3E plan-1 O12 0.020
G3E plan-1 HN5 0.020
# ------------------------------------------------------
|
