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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
DBQ DBQ 'DEBROMOHYMENIALDISINE ' non-polymer 29 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBQ
#
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
DBQ O2 O O 0.000 0.000 0.000 0.000
DBQ C10 C CR5 0.000 -1.029 0.570 -0.309
DBQ N3 N NR15 0.000 -1.162 1.626 -1.141
DBQ HN3 H H 0.000 -0.388 2.107 -1.643
DBQ C11 C CR5 0.000 -2.490 1.956 -1.211
DBQ N5 N NH2 0.000 -2.996 2.990 -1.965
DBQ HN52 H H 0.000 -2.376 3.572 -2.518
DBQ HN51 H H 0.000 -3.992 3.178 -1.975
DBQ N4 N NRD5 0.000 -3.215 1.157 -0.473
DBQ C9 C CR5 0.000 -2.400 0.247 0.138
DBQ C8 C C 0.000 -2.778 -0.760 0.995
DBQ C7 C CH2 0.000 -1.761 -1.704 1.607
DBQ H71 H H 0.000 -1.541 -1.392 2.630
DBQ H72 H H 0.000 -0.843 -1.686 1.016
DBQ C6 C CH2 0.000 -2.336 -3.124 1.617
DBQ H61 H H 0.000 -3.054 -3.182 2.438
DBQ H62 H H 0.000 -1.509 -3.811 1.810
DBQ N2 N NH1 0.000 -2.992 -3.489 0.371
DBQ HN2 H H 0.000 -2.477 -4.001 -0.332
DBQ C3 C CR5 0.000 -4.179 -0.966 1.363
DBQ C4 C CR5 0.000 -4.889 -2.132 1.011
DBQ C5 C C 0.000 -4.287 -3.151 0.140
DBQ O1 O O 0.000 -4.926 -3.672 -0.755
DBQ C2 C CR15 0.000 -5.055 -0.179 2.118
DBQ H2 H H 0.000 -4.845 0.804 2.522
DBQ C1 C CR15 0.000 -6.213 -0.868 2.251
DBQ H1 H H 0.000 -7.087 -0.524 2.790
DBQ N1 N NR15 0.000 -6.108 -2.062 1.601
DBQ HN1 H H 0.000 -6.842 -2.798 1.564
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
DBQ O2 n/a C10 START
DBQ C10 O2 C9 .
DBQ N3 C10 C11 .
DBQ HN3 N3 . .
DBQ C11 N3 N4 .
DBQ N5 C11 HN51 .
DBQ HN52 N5 . .
DBQ HN51 N5 . .
DBQ N4 C11 . .
DBQ C9 C10 C8 .
DBQ C8 C9 C3 .
DBQ C7 C8 C6 .
DBQ H71 C7 . .
DBQ H72 C7 . .
DBQ C6 C7 N2 .
DBQ H61 C6 . .
DBQ H62 C6 . .
DBQ N2 C6 HN2 .
DBQ HN2 N2 . .
DBQ C3 C8 C2 .
DBQ C4 C3 C5 .
DBQ C5 C4 O1 .
DBQ O1 C5 . .
DBQ C2 C3 C1 .
DBQ H2 C2 . .
DBQ C1 C2 N1 .
DBQ H1 C1 . .
DBQ N1 C1 HN1 .
DBQ HN1 N1 . END
DBQ C5 N2 . ADD
DBQ C4 N1 . ADD
DBQ C9 N4 . 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
DBQ O1 C5 double 1.220 0.020
DBQ C5 N2 single 1.330 0.020
DBQ C5 C4 single 1.490 0.020
DBQ N2 C6 single 1.450 0.020
DBQ HN2 N2 single 1.010 0.020
DBQ C6 C7 single 1.524 0.020
DBQ H61 C6 single 1.092 0.020
DBQ H62 C6 single 1.092 0.020
DBQ C7 C8 single 1.510 0.020
DBQ H71 C7 single 1.092 0.020
DBQ H72 C7 single 1.092 0.020
DBQ C4 N1 single 1.340 0.020
DBQ C4 C3 double 1.490 0.020
DBQ N1 C1 single 1.350 0.020
DBQ HN1 N1 single 1.040 0.020
DBQ C1 C2 double 1.380 0.020
DBQ H1 C1 single 1.083 0.020
DBQ C2 C3 single 1.387 0.020
DBQ H2 C2 single 1.083 0.020
DBQ C3 C8 single 1.490 0.020
DBQ C8 C9 double 1.490 0.020
DBQ C9 N4 single 1.350 0.020
DBQ C9 C10 single 1.490 0.020
DBQ N4 C11 double 1.350 0.020
DBQ N5 C11 single 1.355 0.020
DBQ C11 N3 single 1.340 0.020
DBQ HN51 N5 single 1.010 0.020
DBQ HN52 N5 single 1.010 0.020
DBQ N3 C10 single 1.340 0.020
DBQ HN3 N3 single 1.040 0.020
DBQ C10 O2 double 1.285 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
DBQ O2 C10 N3 108.000 3.000
DBQ O2 C10 C9 108.000 3.000
DBQ N3 C10 C9 108.000 3.000
DBQ C10 N3 HN3 126.000 3.000
DBQ C10 N3 C11 108.000 3.000
DBQ HN3 N3 C11 126.000 3.000
DBQ N3 C11 N5 108.000 3.000
DBQ N3 C11 N4 108.000 3.000
DBQ N5 C11 N4 108.000 3.000
DBQ C11 N5 HN52 120.000 3.000
DBQ C11 N5 HN51 120.000 3.000
DBQ HN52 N5 HN51 120.000 3.000
DBQ C11 N4 C9 108.000 3.000
DBQ C10 C9 C8 117.000 3.000
DBQ C10 C9 N4 108.000 3.000
DBQ C8 C9 N4 126.000 3.000
DBQ C9 C8 C7 116.500 3.000
DBQ C9 C8 C3 120.000 3.000
DBQ C7 C8 C3 116.500 3.000
DBQ C8 C7 H71 109.470 3.000
DBQ C8 C7 H72 109.470 3.000
DBQ C8 C7 C6 109.470 3.000
DBQ H71 C7 H72 107.900 3.000
DBQ H71 C7 C6 109.470 3.000
DBQ H72 C7 C6 109.470 3.000
DBQ C7 C6 H61 109.470 3.000
DBQ C7 C6 H62 109.470 3.000
DBQ C7 C6 N2 112.000 3.000
DBQ H61 C6 H62 107.900 3.000
DBQ H61 C6 N2 109.470 3.000
DBQ H62 C6 N2 109.470 3.000
DBQ C6 N2 HN2 118.500 3.000
DBQ C6 N2 C5 121.500 3.000
DBQ HN2 N2 C5 120.000 3.000
DBQ C8 C3 C4 117.000 3.000
DBQ C8 C3 C2 126.000 3.000
DBQ C4 C3 C2 108.000 3.000
DBQ C3 C4 C5 117.000 3.000
DBQ C3 C4 N1 108.000 3.000
DBQ C5 C4 N1 126.000 3.000
DBQ C4 C5 O1 120.500 3.000
DBQ C4 C5 N2 120.000 3.000
DBQ O1 C5 N2 123.000 3.000
DBQ C3 C2 H2 126.000 3.000
DBQ C3 C2 C1 108.000 3.000
DBQ H2 C2 C1 126.000 3.000
DBQ C2 C1 H1 126.000 3.000
DBQ C2 C1 N1 108.000 3.000
DBQ H1 C1 N1 126.000 3.000
DBQ C1 N1 HN1 126.000 3.000
DBQ C1 N1 C4 108.000 3.000
DBQ HN1 N1 C4 126.000 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
DBQ CONST_1 O2 C10 N3 C11 180.000 0.000 0
DBQ CONST_2 C10 N3 C11 N4 0.000 0.000 0
DBQ CONST_3 N3 C11 N5 HN51 179.778 0.000 0
DBQ CONST_4 N3 C11 N4 C9 0.000 0.000 0
DBQ CONST_5 O2 C10 C9 C8 0.000 0.000 0
DBQ CONST_6 C10 C9 N4 C11 0.000 0.000 0
DBQ CONST_7 C10 C9 C8 C3 179.659 0.000 0
DBQ var_1 C9 C8 C7 C6 -139.730 20.000 3
DBQ var_2 C8 C7 C6 N2 44.208 20.000 3
DBQ var_3 C7 C6 N2 C5 -84.349 20.000 3
DBQ var_4 C9 C8 C3 C2 -67.396 20.000 1
DBQ CONST_8 C8 C3 C4 C5 0.000 0.000 0
DBQ CONST_9 C3 C4 N1 C1 0.000 0.000 0
DBQ var_5 C3 C4 C5 O1 -136.904 20.000 1
DBQ CONST_10 C4 C5 N2 C6 0.000 0.000 0
DBQ CONST_11 C8 C3 C2 C1 180.000 0.000 0
DBQ CONST_12 C3 C2 C1 N1 0.000 0.000 0
DBQ CONST_13 C2 C1 N1 C4 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
DBQ plan-1 C5 0.020
DBQ plan-1 O1 0.020
DBQ plan-1 N2 0.020
DBQ plan-1 C4 0.020
DBQ plan-1 HN2 0.020
DBQ plan-2 N2 0.020
DBQ plan-2 C5 0.020
DBQ plan-2 C6 0.020
DBQ plan-2 HN2 0.020
DBQ plan-3 C4 0.020
DBQ plan-3 C5 0.020
DBQ plan-3 N1 0.020
DBQ plan-3 C3 0.020
DBQ plan-3 C1 0.020
DBQ plan-3 C2 0.020
DBQ plan-3 HN1 0.020
DBQ plan-3 H1 0.020
DBQ plan-3 H2 0.020
DBQ plan-3 C8 0.020
DBQ plan-4 C8 0.020
DBQ plan-4 C7 0.020
DBQ plan-4 C3 0.020
DBQ plan-4 C9 0.020
DBQ plan-4 N4 0.020
DBQ plan-4 C10 0.020
DBQ plan-4 C11 0.020
DBQ plan-4 N3 0.020
DBQ plan-4 N5 0.020
DBQ plan-4 HN3 0.020
DBQ plan-4 O2 0.020
DBQ plan-4 HN52 0.020
DBQ plan-4 HN51 0.020
DBQ plan-5 N5 0.020
DBQ plan-5 C11 0.020
DBQ plan-5 HN51 0.020
DBQ plan-5 HN52 0.020
# ------------------------------------------------------
|
