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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
IOL IOL '4-IODOPHENOL ' non-polymer 13 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOL
#
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
IOL I1 I I 0.000 0.000 0.000 0.000
IOL C1 C CR6 0.000 -1.800 -0.005 1.069
IOL C2 C CR16 0.000 -1.782 -0.010 2.452
IOL H2 H H 0.000 -0.837 -0.012 2.980
IOL C6 C CR16 0.000 -3.005 -0.005 0.391
IOL H6 H H 0.000 -3.017 0.002 -0.692
IOL C5 C CR16 0.000 -4.195 -0.015 1.095
IOL H5 H H 0.000 -5.139 -0.023 0.564
IOL C4 C CR6 0.000 -4.179 -0.014 2.481
IOL O4 O OH1 0.000 -5.347 -0.017 3.175
IOL HO4 H H 0.000 -5.625 0.894 3.342
IOL C3 C CR16 0.000 -2.969 -0.013 3.159
IOL H3 H H 0.000 -2.955 -0.016 4.242
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
IOL I1 n/a C1 START
IOL C1 I1 C6 .
IOL C2 C1 H2 .
IOL H2 C2 . .
IOL C6 C1 C5 .
IOL H6 C6 . .
IOL C5 C6 C4 .
IOL H5 C5 . .
IOL C4 C5 C3 .
IOL O4 C4 HO4 .
IOL HO4 O4 . .
IOL C3 C4 H3 .
IOL H3 C3 . END
IOL C2 C3 . 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
IOL C2 C3 double 1.390 0.020
IOL C2 C1 single 1.390 0.020
IOL H2 C2 single 1.083 0.020
IOL C3 C4 single 1.390 0.020
IOL H3 C3 single 1.083 0.020
IOL O4 C4 single 1.362 0.020
IOL C4 C5 double 1.390 0.020
IOL HO4 O4 single 0.967 0.020
IOL C5 C6 single 1.390 0.020
IOL H5 C5 single 1.083 0.020
IOL C6 C1 double 1.390 0.020
IOL H6 C6 single 1.083 0.020
IOL C1 I1 single 2.090 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
IOL I1 C1 C2 120.000 3.000
IOL I1 C1 C6 120.000 3.000
IOL C2 C1 C6 120.000 3.000
IOL C1 C2 H2 120.000 3.000
IOL C1 C2 C3 120.000 3.000
IOL H2 C2 C3 120.000 3.000
IOL C1 C6 H6 120.000 3.000
IOL C1 C6 C5 120.000 3.000
IOL H6 C6 C5 120.000 3.000
IOL C6 C5 H5 120.000 3.000
IOL C6 C5 C4 120.000 3.000
IOL H5 C5 C4 120.000 3.000
IOL C5 C4 O4 120.000 3.000
IOL C5 C4 C3 120.000 3.000
IOL O4 C4 C3 120.000 3.000
IOL C4 O4 HO4 109.470 3.000
IOL C4 C3 H3 120.000 3.000
IOL C4 C3 C2 120.000 3.000
IOL H3 C3 C2 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
IOL CONST_1 I1 C1 C2 C3 180.000 0.000 0
IOL CONST_2 C1 C2 C3 C4 0.000 0.000 0
IOL CONST_3 I1 C1 C6 C5 180.000 0.000 0
IOL CONST_4 C1 C6 C5 C4 0.000 0.000 0
IOL CONST_5 C6 C5 C4 C3 0.000 0.000 0
IOL var_1 C5 C4 O4 HO4 -90.232 20.000 1
IOL CONST_6 C5 C4 C3 C2 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
IOL plan-1 C2 0.020
IOL plan-1 C3 0.020
IOL plan-1 C1 0.020
IOL plan-1 H2 0.020
IOL plan-1 C4 0.020
IOL plan-1 C5 0.020
IOL plan-1 C6 0.020
IOL plan-1 H3 0.020
IOL plan-1 O4 0.020
IOL plan-1 H5 0.020
IOL plan-1 H6 0.020
IOL plan-1 I1 0.020
# ------------------------------------------------------
|
