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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
OHP OHP '(2-HYDROXYPHENYL)ACETIC ACID ' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OHP
#
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
OHP O10 O OC -0.500 0.000 0.000 0.000
OHP C8 C C 0.000 -1.246 -0.113 0.009
OHP O9 O OC -0.500 -1.835 -1.177 0.302
OHP C7 C CH2 0.000 -1.951 1.173 -0.336
OHP H71 H H 0.000 -1.600 1.513 -1.312
OHP H72 H H 0.000 -1.703 1.921 0.420
OHP C3 C CR6 0.000 -3.431 0.978 -0.377
OHP C2 C CR16 0.000 -4.037 0.611 -1.579
OHP H2 H H 0.000 -3.435 0.470 -2.468
OHP C1 C CR16 0.000 -5.418 0.425 -1.635
OHP H1 H H 0.000 -5.889 0.140 -2.568
OHP C6 C CR16 0.000 -6.193 0.605 -0.490
OHP H6 H H 0.000 -7.265 0.460 -0.534
OHP C5 C CR16 0.000 -5.588 0.972 0.711
OHP H5 H H 0.000 -6.190 1.113 1.601
OHP C4 C CR6 0.000 -4.206 1.159 0.768
OHP O2 O OH1 0.000 -3.631 1.517 1.950
OHP HO2 H H 0.000 -4.318 1.786 2.574
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
OHP O10 n/a C8 START
OHP C8 O10 C7 .
OHP O9 C8 . .
OHP C7 C8 C3 .
OHP H71 C7 . .
OHP H72 C7 . .
OHP C3 C7 C2 .
OHP C2 C3 C1 .
OHP H2 C2 . .
OHP C1 C2 C6 .
OHP H1 C1 . .
OHP C6 C1 C5 .
OHP H6 C6 . .
OHP C5 C6 C4 .
OHP H5 C5 . .
OHP C4 C5 O2 .
OHP O2 C4 HO2 .
OHP HO2 O2 . END
OHP C3 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
OHP C7 C8 single 1.510 0.020
OHP O9 C8 deloc 1.250 0.020
OHP C8 O10 deloc 1.250 0.020
OHP C3 C7 single 1.511 0.020
OHP H71 C7 single 1.092 0.020
OHP H72 C7 single 1.092 0.020
OHP C3 C4 double 1.487 0.020
OHP C2 C3 single 1.390 0.020
OHP C4 C5 single 1.390 0.020
OHP O2 C4 single 1.362 0.020
OHP C5 C6 double 1.390 0.020
OHP H5 C5 single 1.083 0.020
OHP C6 C1 single 1.390 0.020
OHP H6 C6 single 1.083 0.020
OHP C1 C2 double 1.390 0.020
OHP H1 C1 single 1.083 0.020
OHP H2 C2 single 1.083 0.020
OHP HO2 O2 single 0.967 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
OHP O10 C8 O9 123.000 3.000
OHP O10 C8 C7 118.500 3.000
OHP O9 C8 C7 118.500 3.000
OHP C8 C7 H71 109.470 3.000
OHP C8 C7 H72 109.470 3.000
OHP C8 C7 C3 109.470 3.000
OHP H71 C7 H72 107.900 3.000
OHP H71 C7 C3 109.470 3.000
OHP H72 C7 C3 109.470 3.000
OHP C7 C3 C2 120.000 3.000
OHP C7 C3 C4 120.000 3.000
OHP C2 C3 C4 120.000 3.000
OHP C3 C2 H2 120.000 3.000
OHP C3 C2 C1 120.000 3.000
OHP H2 C2 C1 120.000 3.000
OHP C2 C1 H1 120.000 3.000
OHP C2 C1 C6 120.000 3.000
OHP H1 C1 C6 120.000 3.000
OHP C1 C6 H6 120.000 3.000
OHP C1 C6 C5 120.000 3.000
OHP H6 C6 C5 120.000 3.000
OHP C6 C5 H5 120.000 3.000
OHP C6 C5 C4 120.000 3.000
OHP H5 C5 C4 120.000 3.000
OHP C5 C4 O2 120.000 3.000
OHP C5 C4 C3 120.000 3.000
OHP O2 C4 C3 120.000 3.000
OHP C4 O2 HO2 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
OHP var_1 O10 C8 C7 C3 177.292 20.000 3
OHP var_2 C8 C7 C3 C2 -90.018 20.000 2
OHP CONST_1 C7 C3 C4 C5 180.000 0.000 0
OHP CONST_2 C7 C3 C2 C1 180.000 0.000 0
OHP CONST_3 C3 C2 C1 C6 0.000 0.000 0
OHP CONST_4 C2 C1 C6 C5 0.000 0.000 0
OHP CONST_5 C1 C6 C5 C4 0.000 0.000 0
OHP CONST_6 C6 C5 C4 O2 180.000 0.000 0
OHP var_3 C5 C4 O2 HO2 -12.458 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
OHP plan-1 C8 0.020
OHP plan-1 C7 0.020
OHP plan-1 O9 0.020
OHP plan-1 O10 0.020
OHP plan-2 C3 0.020
OHP plan-2 C7 0.020
OHP plan-2 C4 0.020
OHP plan-2 C2 0.020
OHP plan-2 C5 0.020
OHP plan-2 C6 0.020
OHP plan-2 C1 0.020
OHP plan-2 O2 0.020
OHP plan-2 H5 0.020
OHP plan-2 H6 0.020
OHP plan-2 H1 0.020
OHP plan-2 H2 0.020
# ------------------------------------------------------
|
