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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
PIH PIH 'IODOPHENYL ' non-polymer 12 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIH
#
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
PIH I6 I I 0.000 0.000 0.000 0.000
PIH C6 C CR6 0.000 -1.672 0.000 1.261
PIH C1 C CR16 0.000 -1.504 0.000 2.633
PIH H1 H H 0.000 -0.507 0.000 3.056
PIH C5 C CR16 0.000 -2.945 0.004 0.722
PIH H5 H H 0.000 -3.078 0.012 -0.353
PIH C4 C CR16 0.000 -4.048 -0.002 1.554
PIH H4 H H 0.000 -5.046 -0.007 1.131
PIH C3 C CR16 0.000 -3.879 -0.001 2.926
PIH H3 H H 0.000 -4.744 -0.001 3.578
PIH C2 C CR16 0.000 -2.607 0.000 3.465
PIH H2 H H 0.000 -2.475 0.001 4.540
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
PIH I6 n/a C6 START
PIH C6 I6 C5 .
PIH C1 C6 H1 .
PIH H1 C1 . .
PIH C5 C6 C4 .
PIH H5 C5 . .
PIH C4 C5 C3 .
PIH H4 C4 . .
PIH C3 C4 C2 .
PIH H3 C3 . .
PIH C2 C3 H2 .
PIH H2 C2 . END
PIH 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
PIH C1 C2 double 1.390 0.020
PIH C1 C6 single 1.390 0.020
PIH H1 C1 single 1.083 0.020
PIH C2 C3 single 1.390 0.020
PIH H2 C2 single 1.083 0.020
PIH C3 C4 double 1.390 0.020
PIH H3 C3 single 1.083 0.020
PIH C4 C5 single 1.390 0.020
PIH H4 C4 single 1.083 0.020
PIH C5 C6 double 1.390 0.020
PIH H5 C5 single 1.083 0.020
PIH C6 I6 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
PIH I6 C6 C1 120.000 3.000
PIH I6 C6 C5 120.000 3.000
PIH C1 C6 C5 120.000 3.000
PIH C6 C1 H1 120.000 3.000
PIH C6 C1 C2 120.000 3.000
PIH H1 C1 C2 120.000 3.000
PIH C6 C5 H5 120.000 3.000
PIH C6 C5 C4 120.000 3.000
PIH H5 C5 C4 120.000 3.000
PIH C5 C4 H4 120.000 3.000
PIH C5 C4 C3 120.000 3.000
PIH H4 C4 C3 120.000 3.000
PIH C4 C3 H3 120.000 3.000
PIH C4 C3 C2 120.000 3.000
PIH H3 C3 C2 120.000 3.000
PIH C3 C2 H2 120.000 3.000
PIH C3 C2 C1 120.000 3.000
PIH 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
PIH CONST_1 I6 C6 C1 C2 180.000 0.000 0
PIH CONST_2 C6 C1 C2 C3 0.000 0.000 0
PIH CONST_3 I6 C6 C5 C4 180.000 0.000 0
PIH CONST_4 C6 C5 C4 C3 0.000 0.000 0
PIH CONST_5 C5 C4 C3 C2 0.000 0.000 0
PIH 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
PIH plan-1 C1 0.020
PIH plan-1 C2 0.020
PIH plan-1 C6 0.020
PIH plan-1 H1 0.020
PIH plan-1 C3 0.020
PIH plan-1 C4 0.020
PIH plan-1 C5 0.020
PIH plan-1 H2 0.020
PIH plan-1 H3 0.020
PIH plan-1 H4 0.020
PIH plan-1 H5 0.020
PIH plan-1 I6 0.020
# ------------------------------------------------------
|
