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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
DHQ DHQ '3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHQ
#
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
DHQ O O O 0.000 0.000 0.000 0.000
DHQ C1 C C 0.000 -1.063 0.545 0.311
DHQ C8A C CR6 0.000 -1.686 0.171 1.624
DHQ C4A C CR6 0.000 -3.067 0.417 1.813
DHQ C4 C CH2 0.000 -3.837 1.066 0.652
DHQ H41 H H 0.000 -4.722 1.576 1.040
DHQ H42 H H 0.000 -4.145 0.295 -0.058
DHQ C3 C CH2 0.000 -2.918 2.093 -0.063
DHQ H31 H H 0.000 -2.709 2.913 0.628
DHQ H32 H H 0.000 -3.443 2.481 -0.938
DHQ N2 N NH1 0.000 -1.666 1.477 -0.480
DHQ HN2 H H 0.000 -1.244 1.741 -1.358
DHQ C8 C CR16 0.000 -0.920 -0.420 2.641
DHQ H8 H H 0.000 0.135 -0.609 2.491
DHQ C7 C CR16 0.000 -1.530 -0.760 3.844
DHQ H7 H H 0.000 -0.943 -1.200 4.640
DHQ C6 C CR16 0.000 -2.904 -0.537 4.032
DHQ H6 H H 0.000 -3.367 -0.825 4.967
DHQ C5 C CR6 0.000 -3.684 0.052 3.030
DHQ C9 C CH3 0.000 -5.188 0.288 3.283
DHQ H93 H H 0.000 -5.409 1.324 3.210
DHQ H92 H H 0.000 -5.763 -0.240 2.562
DHQ H91 H H 0.000 -5.450 -0.055 4.253
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
DHQ O n/a C1 START
DHQ C1 O C8A .
DHQ C8A C1 C8 .
DHQ C4A C8A C4 .
DHQ C4 C4A C3 .
DHQ H41 C4 . .
DHQ H42 C4 . .
DHQ C3 C4 N2 .
DHQ H31 C3 . .
DHQ H32 C3 . .
DHQ N2 C3 HN2 .
DHQ HN2 N2 . .
DHQ C8 C8A C7 .
DHQ H8 C8 . .
DHQ C7 C8 C6 .
DHQ H7 C7 . .
DHQ C6 C7 C5 .
DHQ H6 C6 . .
DHQ C5 C6 C9 .
DHQ C9 C5 H91 .
DHQ H93 C9 . .
DHQ H92 C9 . .
DHQ H91 C9 . END
DHQ C1 N2 . ADD
DHQ C4A C5 . 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
DHQ C1 O double 1.220 0.020
DHQ C1 N2 single 1.330 0.020
DHQ C8A C1 single 1.500 0.020
DHQ N2 C3 single 1.450 0.020
DHQ HN2 N2 single 1.010 0.020
DHQ C3 C4 single 1.524 0.020
DHQ H31 C3 single 1.092 0.020
DHQ H32 C3 single 1.092 0.020
DHQ C4 C4A single 1.511 0.020
DHQ H41 C4 single 1.092 0.020
DHQ H42 C4 single 1.092 0.020
DHQ C4A C5 double 1.487 0.020
DHQ C4A C8A single 1.487 0.020
DHQ C5 C6 single 1.390 0.020
DHQ C9 C5 single 1.506 0.020
DHQ C6 C7 double 1.390 0.020
DHQ H6 C6 single 1.083 0.020
DHQ C7 C8 single 1.390 0.020
DHQ H7 C7 single 1.083 0.020
DHQ C8 C8A double 1.390 0.020
DHQ H8 C8 single 1.083 0.020
DHQ H91 C9 single 1.059 0.020
DHQ H92 C9 single 1.059 0.020
DHQ H93 C9 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
DHQ O C1 C8A 120.500 3.000
DHQ O C1 N2 123.000 3.000
DHQ C8A C1 N2 120.000 3.000
DHQ C1 C8A C4A 120.000 3.000
DHQ C1 C8A C8 120.000 3.000
DHQ C4A C8A C8 120.000 3.000
DHQ C8A C4A C4 120.000 3.000
DHQ C8A C4A C5 120.000 3.000
DHQ C4 C4A C5 120.000 3.000
DHQ C4A C4 H41 109.470 3.000
DHQ C4A C4 H42 109.470 3.000
DHQ C4A C4 C3 109.470 3.000
DHQ H41 C4 H42 107.900 3.000
DHQ H41 C4 C3 109.470 3.000
DHQ H42 C4 C3 109.470 3.000
DHQ C4 C3 H31 109.470 3.000
DHQ C4 C3 H32 109.470 3.000
DHQ C4 C3 N2 112.000 3.000
DHQ H31 C3 H32 107.900 3.000
DHQ H31 C3 N2 109.470 3.000
DHQ H32 C3 N2 109.470 3.000
DHQ C3 N2 HN2 118.500 3.000
DHQ C3 N2 C1 121.500 3.000
DHQ HN2 N2 C1 120.000 3.000
DHQ C8A C8 H8 120.000 3.000
DHQ C8A C8 C7 120.000 3.000
DHQ H8 C8 C7 120.000 3.000
DHQ C8 C7 H7 120.000 3.000
DHQ C8 C7 C6 120.000 3.000
DHQ H7 C7 C6 120.000 3.000
DHQ C7 C6 H6 120.000 3.000
DHQ C7 C6 C5 120.000 3.000
DHQ H6 C6 C5 120.000 3.000
DHQ C6 C5 C9 120.000 3.000
DHQ C6 C5 C4A 120.000 3.000
DHQ C9 C5 C4A 120.000 3.000
DHQ C5 C9 H93 109.470 3.000
DHQ C5 C9 H92 109.470 3.000
DHQ C5 C9 H91 109.470 3.000
DHQ H93 C9 H92 109.470 3.000
DHQ H93 C9 H91 109.470 3.000
DHQ H92 C9 H91 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
DHQ CONST_1 O C1 N2 C3 180.000 0.000 0
DHQ var_1 O C1 C8A C8 30.000 20.000 1
DHQ CONST_2 C1 C8A C4A C4 0.000 0.000 0
DHQ CONST_3 C8A C4A C5 C6 0.000 0.000 0
DHQ var_2 C8A C4A C4 C3 -30.000 20.000 2
DHQ var_3 C4A C4 C3 N2 60.000 20.000 3
DHQ var_4 C4 C3 N2 C1 -30.000 20.000 3
DHQ CONST_4 C1 C8A C8 C7 180.000 0.000 0
DHQ CONST_5 C8A C8 C7 C6 0.000 0.000 0
DHQ CONST_6 C8 C7 C6 C5 0.000 0.000 0
DHQ CONST_7 C7 C6 C5 C9 180.000 0.000 0
DHQ var_5 C6 C5 C9 H91 -0.082 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
DHQ plan-1 C1 0.020
DHQ plan-1 O 0.020
DHQ plan-1 N2 0.020
DHQ plan-1 C8A 0.020
DHQ plan-1 HN2 0.020
DHQ plan-2 N2 0.020
DHQ plan-2 C1 0.020
DHQ plan-2 C3 0.020
DHQ plan-2 HN2 0.020
DHQ plan-3 C4A 0.020
DHQ plan-3 C4 0.020
DHQ plan-3 C5 0.020
DHQ plan-3 C8A 0.020
DHQ plan-3 C6 0.020
DHQ plan-3 C7 0.020
DHQ plan-3 C8 0.020
DHQ plan-3 C9 0.020
DHQ plan-3 H6 0.020
DHQ plan-3 H7 0.020
DHQ plan-3 H8 0.020
DHQ plan-3 C1 0.020
# ------------------------------------------------------
|
