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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
DHB DHB '3,4-DIHYDROXYBENZOIC ACID ' non-polymer 16 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHB
#
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
DHB O2 O OC -0.500 0.000 0.000 0.000
DHB C C C 0.000 -1.172 0.007 0.438
DHB O1 O OC -0.500 -1.377 0.010 1.672
DHB C1 C CR6 0.000 -2.310 0.011 -0.498
DHB C6 C CR16 0.000 -2.082 0.008 -1.877
DHB H6 H H 0.000 -1.069 0.002 -2.258
DHB C5 C CR16 0.000 -3.147 0.012 -2.751
DHB H5 H H 0.000 -2.968 0.010 -3.819
DHB C4 C CR6 0.000 -4.448 0.019 -2.265
DHB O4 O OH1 0.000 -5.494 0.024 -3.131
DHB HO4 H H 0.000 -5.746 -0.887 -3.335
DHB C3 C CR6 0.000 -4.682 0.022 -0.892
DHB O3 O OH1 0.000 -5.957 0.030 -0.420
DHB HO3 H H 0.000 -6.264 -0.880 -0.307
DHB C2 C CR16 0.000 -3.619 0.013 -0.010
DHB H2 H H 0.000 -3.800 0.007 1.058
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
DHB O2 n/a C START
DHB C O2 C1 .
DHB O1 C . .
DHB C1 C C6 .
DHB C6 C1 C5 .
DHB H6 C6 . .
DHB C5 C6 C4 .
DHB H5 C5 . .
DHB C4 C5 C3 .
DHB O4 C4 HO4 .
DHB HO4 O4 . .
DHB C3 C4 C2 .
DHB O3 C3 HO3 .
DHB HO3 O3 . .
DHB C2 C3 H2 .
DHB H2 C2 . END
DHB C1 C2 . 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
DHB C1 C2 double 1.390 0.020
DHB C6 C1 single 1.390 0.020
DHB C1 C single 1.500 0.020
DHB C2 C3 single 1.390 0.020
DHB H2 C2 single 1.083 0.020
DHB O3 C3 single 1.362 0.020
DHB C3 C4 double 1.487 0.020
DHB HO3 O3 single 0.967 0.020
DHB O4 C4 single 1.362 0.020
DHB C4 C5 single 1.390 0.020
DHB HO4 O4 single 0.967 0.020
DHB C5 C6 double 1.390 0.020
DHB H5 C5 single 1.083 0.020
DHB H6 C6 single 1.083 0.020
DHB O1 C deloc 1.250 0.020
DHB C O2 deloc 1.250 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
DHB O2 C O1 123.000 3.000
DHB O2 C C1 120.000 3.000
DHB O1 C C1 120.000 3.000
DHB C C1 C6 120.000 3.000
DHB C C1 C2 120.000 3.000
DHB C6 C1 C2 120.000 3.000
DHB C1 C6 H6 120.000 3.000
DHB C1 C6 C5 120.000 3.000
DHB H6 C6 C5 120.000 3.000
DHB C6 C5 H5 120.000 3.000
DHB C6 C5 C4 120.000 3.000
DHB H5 C5 C4 120.000 3.000
DHB C5 C4 O4 120.000 3.000
DHB C5 C4 C3 120.000 3.000
DHB O4 C4 C3 120.000 3.000
DHB C4 O4 HO4 109.470 3.000
DHB C4 C3 O3 120.000 3.000
DHB C4 C3 C2 120.000 3.000
DHB O3 C3 C2 120.000 3.000
DHB C3 O3 HO3 109.470 3.000
DHB C3 C2 H2 120.000 3.000
DHB C3 C2 C1 120.000 3.000
DHB H2 C2 C1 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
DHB var_1 O2 C C1 C6 -0.046 20.000 1
DHB CONST_1 C C1 C2 C3 180.000 0.000 0
DHB CONST_2 C C1 C6 C5 180.000 0.000 0
DHB CONST_3 C1 C6 C5 C4 0.000 0.000 0
DHB CONST_4 C6 C5 C4 C3 0.000 0.000 0
DHB var_2 C5 C4 O4 HO4 89.993 20.000 1
DHB CONST_5 C5 C4 C3 C2 0.000 0.000 0
DHB var_3 C4 C3 O3 HO3 89.991 20.000 1
DHB CONST_6 C4 C3 C2 C1 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
DHB plan-1 C1 0.020
DHB plan-1 C2 0.020
DHB plan-1 C6 0.020
DHB plan-1 C 0.020
DHB plan-1 C3 0.020
DHB plan-1 C4 0.020
DHB plan-1 C5 0.020
DHB plan-1 H2 0.020
DHB plan-1 O3 0.020
DHB plan-1 O4 0.020
DHB plan-1 H5 0.020
DHB plan-1 H6 0.020
DHB plan-2 C 0.020
DHB plan-2 C1 0.020
DHB plan-2 O1 0.020
DHB plan-2 O2 0.020
# ------------------------------------------------------
|
