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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
HQD HQD '3-HYDROXY-2-METHYLQUINOLIN-4(1H)-ONE' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HQD
#
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
HQD O13 O O 0.000 0.000 0.000 0.000
HQD C4 C CR6 0.000 -1.191 -0.269 0.001
HQD C3 C CR6 0.000 -2.173 0.753 -0.002
HQD O3 O OH1 0.000 -1.794 2.060 -0.006
HQD H3 H H 0.000 -0.829 2.116 -0.005
HQD C2 C CR6 0.000 -3.486 0.429 -0.002
HQD C C CH3 0.000 -4.506 1.538 -0.004
HQD HC3 H H 0.000 -4.109 2.383 -0.504
HQD HC2 H H 0.000 -5.382 1.212 -0.504
HQD HC1 H H 0.000 -4.746 1.800 0.994
HQD C10 C CR66 0.000 -1.654 -1.667 0.005
HQD C5 C CR16 0.000 -0.752 -2.732 0.008
HQD H5 H H 0.000 0.314 -2.542 0.008
HQD C9 C CR66 0.000 -3.038 -1.915 0.005
HQD N1 N NR16 0.000 -3.918 -0.859 0.002
HQD H1N H H 0.000 -4.941 -1.050 0.002
HQD C8 C CR16 0.000 -3.494 -3.231 0.008
HQD H8 H H 0.000 -4.557 -3.438 0.006
HQD C7 C CR16 0.000 -2.587 -4.268 0.012
HQD H7 H H 0.000 -2.943 -5.291 0.015
HQD C6 C CR16 0.000 -1.221 -4.016 0.013
HQD H6 H H 0.000 -0.522 -4.843 0.017
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
HQD O13 n/a C4 START
HQD C4 O13 C10 .
HQD C3 C4 C2 .
HQD O3 C3 H3 .
HQD H3 O3 . .
HQD C2 C3 C .
HQD C C2 HC1 .
HQD HC3 C . .
HQD HC2 C . .
HQD HC1 C . .
HQD C10 C4 C9 .
HQD C5 C10 H5 .
HQD H5 C5 . .
HQD C9 C10 C8 .
HQD N1 C9 H1N .
HQD H1N N1 . .
HQD C8 C9 C7 .
HQD H8 C8 . .
HQD C7 C8 C6 .
HQD H7 C7 . .
HQD C6 C7 H6 .
HQD H6 C6 . END
HQD N1 C2 . ADD
HQD C5 C6 . 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
HQD N1 C2 single 1.337 0.020
HQD N1 C9 single 1.337 0.020
HQD H1N N1 single 1.040 0.020
HQD C2 C3 double 1.487 0.020
HQD C C2 single 1.506 0.020
HQD C3 C4 single 1.487 0.020
HQD O3 C3 single 1.362 0.020
HQD C10 C4 single 1.490 0.020
HQD C4 O13 double 1.250 0.020
HQD C5 C6 double 1.390 0.020
HQD C5 C10 single 1.390 0.020
HQD C6 C7 single 1.390 0.020
HQD C7 C8 double 1.390 0.020
HQD C8 C9 single 1.390 0.020
HQD C9 C10 double 1.490 0.020
HQD HC1 C single 1.059 0.020
HQD HC2 C single 1.059 0.020
HQD HC3 C single 1.059 0.020
HQD H3 O3 single 0.967 0.020
HQD H5 C5 single 1.083 0.020
HQD H6 C6 single 1.083 0.020
HQD H7 C7 single 1.083 0.020
HQD H8 C8 single 1.083 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
HQD O13 C4 C3 120.000 3.000
HQD O13 C4 C10 120.000 3.000
HQD C3 C4 C10 120.000 3.000
HQD C4 C3 O3 120.000 3.000
HQD C4 C3 C2 120.000 3.000
HQD O3 C3 C2 120.000 3.000
HQD C3 O3 H3 109.470 3.000
HQD C3 C2 C 120.000 3.000
HQD C3 C2 N1 120.000 3.000
HQD C C2 N1 120.000 3.000
HQD C2 C HC3 109.470 3.000
HQD C2 C HC2 109.470 3.000
HQD C2 C HC1 109.470 3.000
HQD HC3 C HC2 109.470 3.000
HQD HC3 C HC1 109.470 3.000
HQD HC2 C HC1 109.470 3.000
HQD C4 C10 C5 120.000 3.000
HQD C4 C10 C9 120.000 3.000
HQD C5 C10 C9 120.000 3.000
HQD C10 C5 H5 120.000 3.000
HQD C10 C5 C6 120.000 3.000
HQD H5 C5 C6 120.000 3.000
HQD C10 C9 N1 120.000 3.000
HQD C10 C9 C8 120.000 3.000
HQD N1 C9 C8 120.000 3.000
HQD C9 N1 H1N 120.000 3.000
HQD C9 N1 C2 120.000 3.000
HQD H1N N1 C2 120.000 3.000
HQD C9 C8 H8 120.000 3.000
HQD C9 C8 C7 120.000 3.000
HQD H8 C8 C7 120.000 3.000
HQD C8 C7 H7 120.000 3.000
HQD C8 C7 C6 120.000 3.000
HQD H7 C7 C6 120.000 3.000
HQD C7 C6 H6 120.000 3.000
HQD C7 C6 C5 120.000 3.000
HQD H6 C6 C5 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
HQD CONST_1 O13 C4 C3 C2 180.000 0.000 0
HQD var_1 C4 C3 O3 H3 0.000 20.000 1
HQD CONST_2 C4 C3 C2 C 180.000 0.000 0
HQD var_2 C3 C2 C HC1 -90.046 20.000 1
HQD CONST_3 O13 C4 C10 C9 180.000 0.000 0
HQD CONST_4 C4 C10 C5 C6 180.000 0.000 0
HQD CONST_5 C10 C5 C6 C7 0.000 0.000 0
HQD CONST_6 C4 C10 C9 C8 180.000 0.000 0
HQD CONST_7 C10 C9 N1 C2 0.000 0.000 0
HQD CONST_8 C9 N1 C2 C3 0.000 0.000 0
HQD CONST_9 C10 C9 C8 C7 0.000 0.000 0
HQD CONST_10 C9 C8 C7 C6 0.000 0.000 0
HQD CONST_11 C8 C7 C6 C5 0.000 0.000 0
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
HQD plan-1 N1 0.020
HQD plan-1 C2 0.020
HQD plan-1 C9 0.020
HQD plan-1 H1N 0.020
HQD plan-1 C3 0.020
HQD plan-1 C4 0.020
HQD plan-1 C 0.020
HQD plan-1 O3 0.020
HQD plan-1 C10 0.020
HQD plan-1 O13 0.020
HQD plan-1 C5 0.020
HQD plan-1 C6 0.020
HQD plan-1 H5 0.020
HQD plan-1 C7 0.020
HQD plan-1 C8 0.020
HQD plan-1 H6 0.020
HQD plan-1 H7 0.020
HQD plan-1 H8 0.020
# ------------------------------------------------------
|
