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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
IHB IHB '3-IODO-4-HYDROXYBENZOIC ACID ' non-polymer 15 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IHB
#
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
IHB O2 O OC -0.500 0.000 0.000 0.000
IHB C7 C C 0.000 -0.728 -0.007 1.017
IHB O1 O OC -0.500 -0.212 -0.010 2.157
IHB C1 C CR6 0.000 -2.195 -0.008 0.872
IHB C6 C CR16 0.000 -3.011 -0.015 2.007
IHB H6 H H 0.000 -2.566 -0.018 2.995
IHB C5 C CR16 0.000 -4.381 -0.017 1.869
IHB H5 H H 0.000 -5.013 -0.022 2.748
IHB C4 C CR6 0.000 -4.953 -0.014 0.602
IHB O4 O OH1 0.000 -6.303 -0.017 0.471
IHB HO4 H H 0.000 -6.625 0.895 0.443
IHB C3 C CR6 0.000 -4.145 -0.007 -0.529
IHB I3 I I 0.000 -5.015 0.000 -2.434
IHB C2 C CR16 0.000 -2.775 0.001 -0.400
IHB H2 H H 0.000 -2.147 0.013 -1.282
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
IHB O2 n/a C7 START
IHB C7 O2 C1 .
IHB O1 C7 . .
IHB C1 C7 C6 .
IHB C6 C1 C5 .
IHB H6 C6 . .
IHB C5 C6 C4 .
IHB H5 C5 . .
IHB C4 C5 C3 .
IHB O4 C4 HO4 .
IHB HO4 O4 . .
IHB C3 C4 C2 .
IHB I3 C3 . .
IHB C2 C3 H2 .
IHB H2 C2 . END
IHB 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
IHB C1 C2 double 1.390 0.020
IHB C6 C1 single 1.390 0.020
IHB C1 C7 single 1.500 0.020
IHB C2 C3 single 1.390 0.020
IHB H2 C2 single 1.083 0.020
IHB I3 C3 single 2.090 0.020
IHB C3 C4 double 1.487 0.020
IHB O4 C4 single 1.362 0.020
IHB C4 C5 single 1.390 0.020
IHB HO4 O4 single 0.967 0.020
IHB C5 C6 double 1.390 0.020
IHB H5 C5 single 1.083 0.020
IHB H6 C6 single 1.083 0.020
IHB O1 C7 deloc 1.250 0.020
IHB C7 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
IHB O2 C7 O1 123.000 3.000
IHB O2 C7 C1 120.000 3.000
IHB O1 C7 C1 120.000 3.000
IHB C7 C1 C6 120.000 3.000
IHB C7 C1 C2 120.000 3.000
IHB C6 C1 C2 120.000 3.000
IHB C1 C6 H6 120.000 3.000
IHB C1 C6 C5 120.000 3.000
IHB H6 C6 C5 120.000 3.000
IHB C6 C5 H5 120.000 3.000
IHB C6 C5 C4 120.000 3.000
IHB H5 C5 C4 120.000 3.000
IHB C5 C4 O4 120.000 3.000
IHB C5 C4 C3 120.000 3.000
IHB O4 C4 C3 120.000 3.000
IHB C4 O4 HO4 109.470 3.000
IHB C4 C3 I3 120.000 3.000
IHB C4 C3 C2 120.000 3.000
IHB I3 C3 C2 120.000 3.000
IHB C3 C2 H2 120.000 3.000
IHB C3 C2 C1 120.000 3.000
IHB 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
IHB var_1 O2 C7 C1 C6 -179.982 20.000 1
IHB CONST_1 C7 C1 C2 C3 180.000 0.000 0
IHB CONST_2 C7 C1 C6 C5 180.000 0.000 0
IHB CONST_3 C1 C6 C5 C4 0.000 0.000 0
IHB CONST_4 C6 C5 C4 C3 0.000 0.000 0
IHB var_2 C5 C4 O4 HO4 90.040 20.000 1
IHB CONST_5 C5 C4 C3 C2 0.000 0.000 0
IHB 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
IHB plan-1 C1 0.020
IHB plan-1 C2 0.020
IHB plan-1 C6 0.020
IHB plan-1 C7 0.020
IHB plan-1 C3 0.020
IHB plan-1 C4 0.020
IHB plan-1 C5 0.020
IHB plan-1 H2 0.020
IHB plan-1 I3 0.020
IHB plan-1 O4 0.020
IHB plan-1 H5 0.020
IHB plan-1 H6 0.020
IHB plan-2 C7 0.020
IHB plan-2 C1 0.020
IHB plan-2 O1 0.020
IHB plan-2 O2 0.020
# ------------------------------------------------------
|
