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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
HTC HTC '3-{[(4-CARBOXY-2-HYDROXYANILINE]SULF' non-polymer 29 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTC
#
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
HTC O25 O OC -0.500 0.000 0.000 0.000
HTC C C C 0.000 0.000 0.000 0.000
HTC O O OC -0.500 0.000 0.000 0.000
HTC C7 C CR6 0.000 0.000 0.000 0.000
HTC C6 C CR16 0.000 0.000 0.000 0.000
HTC H6 H H 0.000 0.000 0.000 0.000
HTC C4 C CR6 0.000 0.000 0.000 0.000
HTC O1 O OH1 0.000 0.000 0.000 0.000
HTC HO1 H H 0.000 0.000 0.000 0.000
HTC C5 C CR16 0.000 0.000 0.000 0.000
HTC H5 H H 0.000 0.000 0.000 0.000
HTC C3 C CR16 0.000 0.000 0.000 0.000
HTC H3 H H 0.000 0.000 0.000 0.000
HTC C2 C CR6 0.000 0.000 0.000 0.000
HTC N1 N NH1 0.000 0.000 0.000 0.000
HTC HN1 H H 0.000 0.000 0.000 0.000
HTC S13 S ST 0.000 0.000 0.000 0.000
HTC O17 O OS 0.000 0.000 0.000 0.000
HTC O16 O OS 0.000 0.000 0.000 0.000
HTC C15 C CR5 0.000 0.000 0.000 0.000
HTC C18 C CR5 0.000 0.000 0.000 0.000
HTC C21 C C 0.000 0.000 0.000 0.000
HTC O23 O OC -0.500 0.000 0.000 0.000
HTC O24 O OC -0.500 0.000 0.000 0.000
HTC S20 S S2 0.000 0.000 0.000 0.000
HTC C22 C CR15 0.000 0.000 0.000 0.000
HTC H22 H H 0.000 0.000 0.000 0.000
HTC C19 C CR15 0.000 0.000 0.000 0.000
HTC H19 H H 0.000 0.000 0.000 0.000
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
HTC O25 n/a C START
HTC C O25 C7 .
HTC O C . .
HTC C7 C C5 .
HTC C6 C7 C4 .
HTC H6 C6 . .
HTC C4 C6 O1 .
HTC O1 C4 HO1 .
HTC HO1 O1 . .
HTC C5 C7 C3 .
HTC H5 C5 . .
HTC C3 C5 C2 .
HTC H3 C3 . .
HTC C2 C3 N1 .
HTC N1 C2 S13 .
HTC HN1 N1 . .
HTC S13 N1 C15 .
HTC O17 S13 . .
HTC O16 S13 . .
HTC C15 S13 C18 .
HTC C18 C15 S20 .
HTC C21 C18 O24 .
HTC O23 C21 . .
HTC O24 C21 . .
HTC S20 C18 C22 .
HTC C22 S20 C19 .
HTC H22 C22 . .
HTC C19 C22 H19 .
HTC H19 C19 . END
HTC C15 C19 . ADD
HTC C2 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
HTC S13 N1 single 1.600 0.020
HTC N1 C2 single 1.350 0.020
HTC HN1 N1 single 1.010 0.020
HTC O17 S13 double 1.436 0.020
HTC O16 S13 double 1.436 0.020
HTC C15 S13 single 1.645 0.020
HTC C15 C19 single 1.387 0.020
HTC C18 C15 double 1.490 0.020
HTC C19 C22 double 1.380 0.020
HTC H19 C19 single 1.083 0.020
HTC C22 S20 single 1.745 0.020
HTC H22 C22 single 1.083 0.020
HTC S20 C18 single 1.745 0.020
HTC C21 C18 single 1.490 0.020
HTC O24 C21 deloc 1.250 0.020
HTC O23 C21 deloc 1.250 0.020
HTC C2 C4 double 1.487 0.020
HTC C2 C3 single 1.390 0.020
HTC C4 C6 single 1.390 0.020
HTC O1 C4 single 1.362 0.020
HTC C6 C7 double 1.390 0.020
HTC H6 C6 single 1.083 0.020
HTC C5 C7 single 1.390 0.020
HTC C7 C single 1.500 0.020
HTC C3 C5 double 1.390 0.020
HTC H5 C5 single 1.083 0.020
HTC H3 C3 single 1.083 0.020
HTC HO1 O1 single 0.967 0.020
HTC O C deloc 1.250 0.020
HTC C O25 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
HTC O25 C O 123.000 3.000
HTC O25 C C7 120.000 3.000
HTC O C C7 120.000 3.000
HTC C C7 C6 120.000 3.000
HTC C C7 C5 120.000 3.000
HTC C6 C7 C5 120.000 3.000
HTC C7 C6 H6 120.000 3.000
HTC C7 C6 C4 120.000 3.000
HTC H6 C6 C4 120.000 3.000
HTC C6 C4 O1 120.000 3.000
HTC C6 C4 C2 120.000 3.000
HTC O1 C4 C2 120.000 3.000
HTC C4 O1 HO1 109.470 3.000
HTC C7 C5 H5 120.000 3.000
HTC C7 C5 C3 120.000 3.000
HTC H5 C5 C3 120.000 3.000
HTC C5 C3 H3 120.000 3.000
HTC C5 C3 C2 120.000 3.000
HTC H3 C3 C2 120.000 3.000
HTC C3 C2 N1 120.000 3.000
HTC C3 C2 C4 120.000 3.000
HTC N1 C2 C4 120.000 3.000
HTC C2 N1 HN1 120.000 3.000
HTC C2 N1 S13 120.000 3.000
HTC HN1 N1 S13 120.000 3.000
HTC N1 S13 O17 109.500 3.000
HTC N1 S13 O16 109.500 3.000
HTC N1 S13 C15 109.500 3.000
HTC O17 S13 O16 109.500 3.000
HTC O17 S13 C15 109.500 3.000
HTC O16 S13 C15 109.500 3.000
HTC S13 C15 C18 108.000 3.000
HTC S13 C15 C19 108.000 3.000
HTC C18 C15 C19 108.000 3.000
HTC C15 C18 C21 117.000 3.000
HTC C15 C18 S20 108.000 3.000
HTC C21 C18 S20 108.000 3.000
HTC C18 C21 O23 120.000 3.000
HTC C18 C21 O24 120.000 3.000
HTC O23 C21 O24 123.000 3.000
HTC C18 S20 C22 90.000 3.000
HTC S20 C22 H22 108.000 3.000
HTC S20 C22 C19 108.000 3.000
HTC H22 C22 C19 126.000 3.000
HTC C22 C19 H19 126.000 3.000
HTC C22 C19 C15 108.000 3.000
HTC H19 C19 C15 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
HTC var_1 O25 C C7 C5 0.000 20.000 1
HTC CONST_1 C C7 C6 C4 0.000 0.000 0
HTC CONST_2 C7 C6 C4 O1 0.000 0.000 0
HTC var_2 C6 C4 O1 HO1 0.000 20.000 1
HTC CONST_3 C C7 C5 C3 0.000 0.000 0
HTC CONST_4 C7 C5 C3 C2 0.000 0.000 0
HTC CONST_5 C5 C3 C2 N1 0.000 0.000 0
HTC CONST_6 C3 C2 C4 C6 0.000 0.000 0
HTC var_3 C3 C2 N1 S13 0.000 20.000 1
HTC var_4 C2 N1 S13 C15 0.000 20.000 1
HTC var_5 N1 S13 C15 C18 0.000 20.000 1
HTC CONST_7 S13 C15 C19 C22 0.000 0.000 0
HTC CONST_8 S13 C15 C18 S20 0.000 0.000 0
HTC var_6 C15 C18 C21 O24 0.000 20.000 1
HTC CONST_9 C15 C18 S20 C22 0.000 0.000 0
HTC CONST_10 C18 S20 C22 C19 0.000 0.000 0
HTC CONST_11 S20 C22 C19 C15 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
HTC chir_01 S13 N1 O17 O16 positiv
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
HTC plan-1 N1 0.020
HTC plan-1 S13 0.020
HTC plan-1 C2 0.020
HTC plan-1 HN1 0.020
HTC plan-2 C15 0.020
HTC plan-2 S13 0.020
HTC plan-2 C19 0.020
HTC plan-2 C18 0.020
HTC plan-2 C22 0.020
HTC plan-2 S20 0.020
HTC plan-2 H19 0.020
HTC plan-2 H22 0.020
HTC plan-2 C21 0.020
HTC plan-3 C21 0.020
HTC plan-3 C18 0.020
HTC plan-3 O24 0.020
HTC plan-3 O23 0.020
HTC plan-4 C2 0.020
HTC plan-4 N1 0.020
HTC plan-4 C4 0.020
HTC plan-4 C3 0.020
HTC plan-4 C6 0.020
HTC plan-4 C7 0.020
HTC plan-4 C5 0.020
HTC plan-4 O1 0.020
HTC plan-4 H6 0.020
HTC plan-4 C 0.020
HTC plan-4 H5 0.020
HTC plan-4 H3 0.020
HTC plan-4 HN1 0.020
HTC plan-5 C 0.020
HTC plan-5 C7 0.020
HTC plan-5 O 0.020
HTC plan-5 O25 0.020
# ------------------------------------------------------
|
