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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
35C 35C '3,5-dichlorobenzene-1,2-diol ' non-polymer 14 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_35C
#
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
35C CL10 CL CL 0.000 0.000 0.000 0.000
35C C5 C CR6 0.000 -1.717 -0.257 0.000
35C C6 C CR16 0.000 -2.223 -1.544 0.006
35C H6 H H 0.000 -1.548 -2.391 0.011
35C C1 C CR6 0.000 -3.593 -1.751 0.005
35C O7 O OH1 0.000 -4.091 -3.016 0.015
35C HO7 H H 0.000 -4.211 -3.322 -0.894
35C C4 C CR16 0.000 -2.577 0.828 -0.005
35C H4 H H 0.000 -2.178 1.835 -0.009
35C C3 C CR6 0.000 -3.946 0.628 -0.005
35C CL9 CL CL 0.000 -5.022 1.989 -0.013
35C C2 C CR6 0.000 -4.458 -0.661 -0.001
35C O8 O OH1 0.000 -5.804 -0.859 -0.002
35C HO8 H H 0.000 -6.124 -0.903 0.910
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
35C CL10 n/a C5 START
35C C5 CL10 C4 .
35C C6 C5 C1 .
35C H6 C6 . .
35C C1 C6 O7 .
35C O7 C1 HO7 .
35C HO7 O7 . .
35C C4 C5 C3 .
35C H4 C4 . .
35C C3 C4 C2 .
35C CL9 C3 . .
35C C2 C3 O8 .
35C O8 C2 HO8 .
35C HO8 O8 . END
35C 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
35C O7 C1 single 1.362 0.020
35C C1 C2 double 1.487 0.020
35C C1 C6 single 1.390 0.020
35C O8 C2 single 1.362 0.020
35C C2 C3 single 1.487 0.020
35C CL9 C3 single 1.795 0.020
35C C3 C4 double 1.390 0.020
35C C4 C5 single 1.390 0.020
35C H4 C4 single 1.083 0.020
35C C6 C5 double 1.390 0.020
35C C5 CL10 single 1.795 0.020
35C H6 C6 single 1.083 0.020
35C HO7 O7 single 0.967 0.020
35C HO8 O8 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
35C CL10 C5 C6 120.000 3.000
35C CL10 C5 C4 120.000 3.000
35C C6 C5 C4 120.000 3.000
35C C5 C6 H6 120.000 3.000
35C C5 C6 C1 120.000 3.000
35C H6 C6 C1 120.000 3.000
35C C6 C1 O7 120.000 3.000
35C C6 C1 C2 120.000 3.000
35C O7 C1 C2 120.000 3.000
35C C1 O7 HO7 109.470 3.000
35C C5 C4 H4 120.000 3.000
35C C5 C4 C3 120.000 3.000
35C H4 C4 C3 120.000 3.000
35C C4 C3 CL9 120.000 3.000
35C C4 C3 C2 120.000 3.000
35C CL9 C3 C2 120.000 3.000
35C C3 C2 O8 120.000 3.000
35C C3 C2 C1 120.000 3.000
35C O8 C2 C1 120.000 3.000
35C C2 O8 HO8 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
35C CONST_1 CL10 C5 C6 C1 180.000 0.000 0
35C CONST_2 C5 C6 C1 O7 180.000 0.000 0
35C CONST_3 C6 C1 C2 C3 0.000 0.000 0
35C var_1 C6 C1 O7 HO7 -90.312 20.000 1
35C CONST_4 CL10 C5 C4 C3 180.000 0.000 0
35C CONST_5 C5 C4 C3 C2 0.000 0.000 0
35C CONST_6 C4 C3 C2 O8 180.000 0.000 0
35C var_2 C3 C2 O8 HO8 -90.054 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
35C plan-1 C1 0.020
35C plan-1 C2 0.020
35C plan-1 C6 0.020
35C plan-1 O7 0.020
35C plan-1 C3 0.020
35C plan-1 C4 0.020
35C plan-1 C5 0.020
35C plan-1 O8 0.020
35C plan-1 CL9 0.020
35C plan-1 H4 0.020
35C plan-1 CL10 0.020
35C plan-1 H6 0.020
# ------------------------------------------------------
|
