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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
D3M D3M '3,6-dichloro-2-methoxybenzoic acid ' non-polymer 18 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D3M
#
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
D3M O2 O OC -0.500 0.000 0.000 0.000
D3M C7 C C 0.000 -0.917 -0.080 0.847
D3M O1 O OC -0.500 -0.722 -0.689 1.923
D3M C1 C CR6 0.000 -2.224 0.543 0.580
D3M C6 C CR6 0.000 -3.235 -0.186 -0.062
D3M O3 O O2 0.000 -3.016 -1.473 -0.434
D3M C8 C CH3 0.000 -3.340 -2.488 0.520
D3M H8B H H 0.000 -2.767 -2.344 1.399
D3M H8A H H 0.000 -4.371 -2.433 0.759
D3M H8 H H 0.000 -3.124 -3.440 0.111
D3M C5 C CR6 0.000 -4.461 0.412 -0.314
D3M CL1 CL CL 0.000 -5.718 -0.485 -1.106
D3M C4 C CR16 0.000 -4.684 1.723 0.065
D3M H4 H H 0.000 -5.643 2.185 -0.134
D3M C3 C CR16 0.000 -3.688 2.448 0.697
D3M H3 H H 0.000 -3.871 3.475 0.989
D3M C2 C CR6 0.000 -2.463 1.869 0.957
D3M CL2 CL CL 0.000 -1.220 2.783 1.752
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
D3M O2 n/a C7 START
D3M C7 O2 C1 .
D3M O1 C7 . .
D3M C1 C7 C6 .
D3M C6 C1 C5 .
D3M O3 C6 C8 .
D3M C8 O3 H8 .
D3M H8B C8 . .
D3M H8A C8 . .
D3M H8 C8 . .
D3M C5 C6 C4 .
D3M CL1 C5 . .
D3M C4 C5 C3 .
D3M H4 C4 . .
D3M C3 C4 C2 .
D3M H3 C3 . .
D3M C2 C3 CL2 .
D3M CL2 C2 . END
D3M 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
D3M CL1 C5 single 1.795 0.020
D3M CL2 C2 single 1.795 0.020
D3M C1 C7 single 1.500 0.020
D3M C1 C2 double 1.487 0.020
D3M C6 C1 single 1.487 0.020
D3M O1 C7 deloc 1.250 0.020
D3M C2 C3 single 1.390 0.020
D3M C7 O2 deloc 1.250 0.020
D3M C3 C4 double 1.390 0.020
D3M H3 C3 single 1.083 0.020
D3M O3 C6 single 1.370 0.020
D3M C8 O3 single 1.426 0.020
D3M C4 C5 single 1.390 0.020
D3M H4 C4 single 1.083 0.020
D3M C5 C6 double 1.487 0.020
D3M H8 C8 single 1.059 0.020
D3M H8A C8 single 1.059 0.020
D3M H8B C8 single 1.059 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
D3M O2 C7 O1 123.000 3.000
D3M O2 C7 C1 120.000 3.000
D3M O1 C7 C1 120.000 3.000
D3M C7 C1 C6 120.000 3.000
D3M C7 C1 C2 120.000 3.000
D3M C6 C1 C2 120.000 3.000
D3M C1 C6 O3 120.000 3.000
D3M C1 C6 C5 120.000 3.000
D3M O3 C6 C5 120.000 3.000
D3M C6 O3 C8 120.000 3.000
D3M O3 C8 H8B 109.470 3.000
D3M O3 C8 H8A 109.470 3.000
D3M O3 C8 H8 109.470 3.000
D3M H8B C8 H8A 109.470 3.000
D3M H8B C8 H8 109.470 3.000
D3M H8A C8 H8 109.470 3.000
D3M C6 C5 CL1 120.000 3.000
D3M C6 C5 C4 120.000 3.000
D3M CL1 C5 C4 120.000 3.000
D3M C5 C4 H4 120.000 3.000
D3M C5 C4 C3 120.000 3.000
D3M H4 C4 C3 120.000 3.000
D3M C4 C3 H3 120.000 3.000
D3M C4 C3 C2 120.000 3.000
D3M H3 C3 C2 120.000 3.000
D3M C3 C2 CL2 120.000 3.000
D3M C3 C2 C1 120.000 3.000
D3M CL2 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
D3M var_1 O2 C7 C1 C6 89.986 20.000 1
D3M CONST_1 C7 C1 C2 C3 180.000 0.000 0
D3M CONST_2 C7 C1 C6 C5 180.000 0.000 0
D3M var_2 C1 C6 O3 C8 89.977 20.000 1
D3M var_3 C6 O3 C8 H8 -179.985 20.000 1
D3M CONST_3 C1 C6 C5 C4 0.000 0.000 0
D3M CONST_4 C6 C5 C4 C3 0.000 0.000 0
D3M CONST_5 C5 C4 C3 C2 0.000 0.000 0
D3M CONST_6 C4 C3 C2 CL2 180.000 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
D3M plan-1 C1 0.020
D3M plan-1 C2 0.020
D3M plan-1 C6 0.020
D3M plan-1 C7 0.020
D3M plan-1 C3 0.020
D3M plan-1 C4 0.020
D3M plan-1 C5 0.020
D3M plan-1 CL2 0.020
D3M plan-1 H3 0.020
D3M plan-1 H4 0.020
D3M plan-1 CL1 0.020
D3M plan-1 O3 0.020
D3M plan-2 C7 0.020
D3M plan-2 C1 0.020
D3M plan-2 O1 0.020
D3M plan-2 O2 0.020
# ------------------------------------------------------
|
