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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
DB1 DB1 '2,3-DIHYDROXYBENZAMIDE ' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DB1
#
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
DB1 O7 O O 0.000 0.000 0.000 0.000
DB1 C19 C C 0.000 -1.033 0.009 0.642
DB1 N1 N NH2 0.000 -0.989 0.027 1.988
DB1 HN12 H H 0.000 -1.846 0.035 2.528
DB1 HN11 H H 0.000 -0.098 0.034 2.470
DB1 C16 C CR6 0.000 -2.334 0.000 -0.054
DB1 C1 C CR6 0.000 -2.384 -0.014 -1.451
DB1 O1 O OH1 0.000 -1.236 -0.023 -2.175
DB1 HO1 H H 0.000 -0.966 0.886 -2.361
DB1 C13 C CR16 0.000 -3.523 0.009 0.680
DB1 H13 H H 0.000 -3.491 0.023 1.763
DB1 C10 C CR16 0.000 -4.735 0.000 0.028
DB1 H10 H H 0.000 -5.654 0.006 0.601
DB1 C7 C CR16 0.000 -4.785 -0.017 -1.356
DB1 H7 H H 0.000 -5.743 -0.023 -1.860
DB1 C4 C CR6 0.000 -3.617 -0.027 -2.097
DB1 O4 O OH1 0.000 -3.674 -0.046 -3.455
DB1 HO4 H H 0.000 -3.687 0.862 -3.789
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
DB1 O7 n/a C19 START
DB1 C19 O7 C16 .
DB1 N1 C19 HN11 .
DB1 HN12 N1 . .
DB1 HN11 N1 . .
DB1 C16 C19 C13 .
DB1 C1 C16 O1 .
DB1 O1 C1 HO1 .
DB1 HO1 O1 . .
DB1 C13 C16 C10 .
DB1 H13 C13 . .
DB1 C10 C13 C7 .
DB1 H10 C10 . .
DB1 C7 C10 C4 .
DB1 H7 C7 . .
DB1 C4 C7 O4 .
DB1 O4 C4 HO4 .
DB1 HO4 O4 . END
DB1 C1 C4 . 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
DB1 O1 C1 single 1.362 0.020
DB1 HO1 O1 single 0.967 0.020
DB1 O4 C4 single 1.362 0.020
DB1 HO4 O4 single 0.967 0.020
DB1 C19 O7 double 1.220 0.020
DB1 N1 C19 single 1.332 0.020
DB1 HN11 N1 single 1.010 0.020
DB1 HN12 N1 single 1.010 0.020
DB1 C1 C4 double 1.487 0.020
DB1 C1 C16 single 1.487 0.020
DB1 C4 C7 single 1.390 0.020
DB1 C7 C10 double 1.390 0.020
DB1 H7 C7 single 1.083 0.020
DB1 C10 C13 single 1.390 0.020
DB1 H10 C10 single 1.083 0.020
DB1 C13 C16 double 1.390 0.020
DB1 H13 C13 single 1.083 0.020
DB1 C16 C19 single 1.500 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
DB1 O7 C19 N1 123.000 3.000
DB1 O7 C19 C16 120.500 3.000
DB1 N1 C19 C16 120.000 3.000
DB1 C19 N1 HN12 120.000 3.000
DB1 C19 N1 HN11 120.000 3.000
DB1 HN12 N1 HN11 120.000 3.000
DB1 C19 C16 C1 120.000 3.000
DB1 C19 C16 C13 120.000 3.000
DB1 C1 C16 C13 120.000 3.000
DB1 C16 C1 O1 120.000 3.000
DB1 C16 C1 C4 120.000 3.000
DB1 O1 C1 C4 120.000 3.000
DB1 C1 O1 HO1 109.470 3.000
DB1 C16 C13 H13 120.000 3.000
DB1 C16 C13 C10 120.000 3.000
DB1 H13 C13 C10 120.000 3.000
DB1 C13 C10 H10 120.000 3.000
DB1 C13 C10 C7 120.000 3.000
DB1 H10 C10 C7 120.000 3.000
DB1 C10 C7 H7 120.000 3.000
DB1 C10 C7 C4 120.000 3.000
DB1 H7 C7 C4 120.000 3.000
DB1 C7 C4 O4 120.000 3.000
DB1 C7 C4 C1 120.000 3.000
DB1 O4 C4 C1 120.000 3.000
DB1 C4 O4 HO4 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
DB1 CONST_1 O7 C19 N1 HN11 0.000 0.000 0
DB1 var_1 O7 C19 C16 C13 179.943 20.000 1
DB1 CONST_2 C19 C16 C1 O1 0.000 0.000 0
DB1 CONST_3 C16 C1 C4 C7 0.000 0.000 0
DB1 var_2 C16 C1 O1 HO1 -90.420 20.000 1
DB1 CONST_4 C19 C16 C13 C10 180.000 0.000 0
DB1 CONST_5 C16 C13 C10 C7 0.000 0.000 0
DB1 CONST_6 C13 C10 C7 C4 0.000 0.000 0
DB1 CONST_7 C10 C7 C4 O4 180.000 0.000 0
DB1 var_3 C7 C4 O4 HO4 89.982 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
DB1 plan-1 N1 0.020
DB1 plan-1 C19 0.020
DB1 plan-1 HN11 0.020
DB1 plan-1 HN12 0.020
DB1 plan-2 C1 0.020
DB1 plan-2 O1 0.020
DB1 plan-2 C4 0.020
DB1 plan-2 C16 0.020
DB1 plan-2 C7 0.020
DB1 plan-2 C10 0.020
DB1 plan-2 C13 0.020
DB1 plan-2 O4 0.020
DB1 plan-2 H7 0.020
DB1 plan-2 H10 0.020
DB1 plan-2 H13 0.020
DB1 plan-2 C19 0.020
DB1 plan-3 C19 0.020
DB1 plan-3 O7 0.020
DB1 plan-3 N1 0.020
DB1 plan-3 C16 0.020
DB1 plan-3 HN12 0.020
DB1 plan-3 HN11 0.020
# ------------------------------------------------------
|
