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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
2CL 2CL '(2,6-DICHLOROPHENYL)ACETIC ACID ' non-polymer 17 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CL
#
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
2CL O2 O OC -0.500 0.000 0.000 0.000
2CL C8 C C 0.000 -1.246 -0.113 -0.002
2CL O1 O OC -0.500 -1.839 -1.177 0.283
2CL C7 C CH2 0.000 -1.947 1.172 -0.354
2CL H71 H H 0.000 -1.590 1.511 -1.329
2CL H72 H H 0.000 -1.705 1.923 0.401
2CL C1 C CR6 0.000 -3.432 0.973 -0.406
2CL C6 C CR6 0.000 -4.200 1.159 0.743
2CL CL2 CL CL 0.000 -3.484 1.617 2.246
2CL C5 C CR16 0.000 -5.582 0.973 0.695
2CL H5 H H 0.000 -6.179 1.117 1.587
2CL C4 C CR16 0.000 -6.194 0.602 -0.502
2CL H4 H H 0.000 -7.267 0.458 -0.540
2CL C3 C CR16 0.000 -5.426 0.417 -1.650
2CL H3 H H 0.000 -5.902 0.129 -2.580
2CL C2 C CR6 0.000 -4.044 0.602 -1.603
2CL CL1 CL CL 0.000 -3.131 0.363 -3.048
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
2CL O2 n/a C8 START
2CL C8 O2 C7 .
2CL O1 C8 . .
2CL C7 C8 C1 .
2CL H71 C7 . .
2CL H72 C7 . .
2CL C1 C7 C6 .
2CL C6 C1 C5 .
2CL CL2 C6 . .
2CL C5 C6 C4 .
2CL H5 C5 . .
2CL C4 C5 C3 .
2CL H4 C4 . .
2CL C3 C4 C2 .
2CL H3 C3 . .
2CL C2 C3 CL1 .
2CL CL1 C2 . END
2CL 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
2CL C1 C2 double 1.487 0.020
2CL C6 C1 single 1.487 0.020
2CL C1 C7 single 1.511 0.020
2CL C2 C3 single 1.390 0.020
2CL CL1 C2 single 1.795 0.020
2CL C3 C4 double 1.390 0.020
2CL H3 C3 single 1.083 0.020
2CL C4 C5 single 1.390 0.020
2CL H4 C4 single 1.083 0.020
2CL C5 C6 double 1.390 0.020
2CL H5 C5 single 1.083 0.020
2CL CL2 C6 single 1.795 0.020
2CL C7 C8 single 1.510 0.020
2CL H71 C7 single 1.092 0.020
2CL H72 C7 single 1.092 0.020
2CL O1 C8 deloc 1.250 0.020
2CL C8 O2 deloc 1.250 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
2CL O2 C8 O1 123.000 3.000
2CL O2 C8 C7 118.500 3.000
2CL O1 C8 C7 118.500 3.000
2CL C8 C7 H71 109.470 3.000
2CL C8 C7 H72 109.470 3.000
2CL C8 C7 C1 109.470 3.000
2CL H71 C7 H72 107.900 3.000
2CL H71 C7 C1 109.470 3.000
2CL H72 C7 C1 109.470 3.000
2CL C7 C1 C6 120.000 3.000
2CL C7 C1 C2 120.000 3.000
2CL C6 C1 C2 120.000 3.000
2CL C1 C6 CL2 120.000 3.000
2CL C1 C6 C5 120.000 3.000
2CL CL2 C6 C5 120.000 3.000
2CL C6 C5 H5 120.000 3.000
2CL C6 C5 C4 120.000 3.000
2CL H5 C5 C4 120.000 3.000
2CL C5 C4 H4 120.000 3.000
2CL C5 C4 C3 120.000 3.000
2CL H4 C4 C3 120.000 3.000
2CL C4 C3 H3 120.000 3.000
2CL C4 C3 C2 120.000 3.000
2CL H3 C3 C2 120.000 3.000
2CL C3 C2 CL1 120.000 3.000
2CL C3 C2 C1 120.000 3.000
2CL CL1 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
2CL var_1 O2 C8 C7 C1 177.369 20.000 3
2CL var_2 C8 C7 C1 C6 89.956 20.000 2
2CL CONST_1 C7 C1 C2 C3 180.000 0.000 0
2CL CONST_2 C7 C1 C6 C5 180.000 0.000 0
2CL CONST_3 C1 C6 C5 C4 0.000 0.000 0
2CL CONST_4 C6 C5 C4 C3 0.000 0.000 0
2CL CONST_5 C5 C4 C3 C2 0.000 0.000 0
2CL CONST_6 C4 C3 C2 CL1 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
2CL plan-1 C1 0.020
2CL plan-1 C2 0.020
2CL plan-1 C6 0.020
2CL plan-1 C7 0.020
2CL plan-1 C3 0.020
2CL plan-1 C4 0.020
2CL plan-1 C5 0.020
2CL plan-1 CL1 0.020
2CL plan-1 H3 0.020
2CL plan-1 H4 0.020
2CL plan-1 H5 0.020
2CL plan-1 CL2 0.020
2CL plan-2 C8 0.020
2CL plan-2 C7 0.020
2CL plan-2 O1 0.020
2CL plan-2 O2 0.020
# ------------------------------------------------------
|
