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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
DIU DIU '2-HYDROXY-3,5-DIIODO-BENZOIC ACID ' non-polymer 15 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIU
#
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
DIU I2 I I 0.000 0.000 0.000 0.000
DIU C5 C CR6 0.000 -2.021 0.551 -0.003
DIU C6 C CR16 0.000 -2.369 1.886 -0.005
DIU H6 H H 0.000 -1.599 2.647 -0.005
DIU C1 C CR6 0.000 -3.717 2.254 -0.007
DIU C C C 0.000 -4.095 3.680 -0.009
DIU O2 O OC -0.500 -3.209 4.563 -0.010
DIU O1 O OC -0.500 -5.303 4.006 -0.012
DIU C4 C CR16 0.000 -3.003 -0.427 -0.002
DIU H4 H H 0.000 -2.721 -1.473 0.002
DIU C3 C CR6 0.000 -4.339 -0.076 -0.004
DIU I1 I I 0.000 -5.812 -1.566 -0.003
DIU C2 C CR6 0.000 -4.707 1.262 -0.001
DIU O3 O OH1 0.000 -6.018 1.608 -0.003
DIU H3 H H 0.000 -6.331 1.687 0.908
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
DIU I2 n/a C5 START
DIU C5 I2 C4 .
DIU C6 C5 C1 .
DIU H6 C6 . .
DIU C1 C6 C .
DIU C C1 O1 .
DIU O2 C . .
DIU O1 C . .
DIU C4 C5 C3 .
DIU H4 C4 . .
DIU C3 C4 C2 .
DIU I1 C3 . .
DIU C2 C3 O3 .
DIU O3 C2 H3 .
DIU H3 O3 . END
DIU 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
DIU O1 C deloc 1.250 0.020
DIU O2 C deloc 1.250 0.020
DIU C C1 single 1.500 0.020
DIU O3 C2 single 1.362 0.020
DIU H3 O3 single 0.967 0.020
DIU C1 C2 double 1.487 0.020
DIU C1 C6 single 1.390 0.020
DIU C2 C3 single 1.487 0.020
DIU C3 C4 double 1.390 0.020
DIU I1 C3 single 2.090 0.020
DIU C4 C5 single 1.390 0.020
DIU H4 C4 single 1.083 0.020
DIU C6 C5 double 1.390 0.020
DIU C5 I2 single 2.090 0.020
DIU H6 C6 single 1.083 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
DIU I2 C5 C6 120.000 3.000
DIU I2 C5 C4 120.000 3.000
DIU C6 C5 C4 120.000 3.000
DIU C5 C6 H6 120.000 3.000
DIU C5 C6 C1 120.000 3.000
DIU H6 C6 C1 120.000 3.000
DIU C6 C1 C 120.000 3.000
DIU C6 C1 C2 120.000 3.000
DIU C C1 C2 120.000 3.000
DIU C1 C O2 120.000 3.000
DIU C1 C O1 120.000 3.000
DIU O2 C O1 123.000 3.000
DIU C5 C4 H4 120.000 3.000
DIU C5 C4 C3 120.000 3.000
DIU H4 C4 C3 120.000 3.000
DIU C4 C3 I1 120.000 3.000
DIU C4 C3 C2 120.000 3.000
DIU I1 C3 C2 120.000 3.000
DIU C3 C2 O3 120.000 3.000
DIU C3 C2 C1 120.000 3.000
DIU O3 C2 C1 120.000 3.000
DIU C2 O3 H3 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
DIU CONST_1 I2 C5 C6 C1 180.000 0.000 0
DIU CONST_2 C5 C6 C1 C 180.000 0.000 0
DIU CONST_3 C6 C1 C2 C3 0.000 0.000 0
DIU var_1 C6 C1 C O1 179.978 20.000 1
DIU CONST_4 I2 C5 C4 C3 180.000 0.000 0
DIU CONST_5 C5 C4 C3 C2 0.000 0.000 0
DIU CONST_6 C4 C3 C2 O3 180.000 0.000 0
DIU var_2 C3 C2 O3 H3 89.967 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
DIU plan-1 C 0.020
DIU plan-1 O1 0.020
DIU plan-1 O2 0.020
DIU plan-1 C1 0.020
DIU plan-2 C1 0.020
DIU plan-2 C 0.020
DIU plan-2 C2 0.020
DIU plan-2 C6 0.020
DIU plan-2 C3 0.020
DIU plan-2 C4 0.020
DIU plan-2 C5 0.020
DIU plan-2 O3 0.020
DIU plan-2 I1 0.020
DIU plan-2 H4 0.020
DIU plan-2 I2 0.020
DIU plan-2 H6 0.020
# ------------------------------------------------------
|
