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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
DIF DIF '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEA' non-polymer 29 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIF
#
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
DIF O2 O OC -0.500 0.000 0.000 0.000
DIF C14 C C 0.000 0.145 0.585 -1.096
DIF O1 O OC -0.500 1.107 0.289 -1.840
DIF C13 C CH2 0.000 -0.837 1.644 -1.521
DIF H131 H H 0.000 -1.310 1.346 -2.459
DIF H132 H H 0.000 -0.312 2.590 -1.665
DIF C7 C CR6 0.000 -1.890 1.809 -0.456
DIF C12 C CR16 0.000 -1.703 2.719 0.565
DIF H12 H H 0.000 -0.799 3.314 0.601
DIF C11 C CR16 0.000 -2.669 2.871 1.544
DIF H11 H H 0.000 -2.520 3.585 2.344
DIF C10 C CR16 0.000 -3.825 2.112 1.502
DIF H10 H H 0.000 -4.579 2.233 2.269
DIF C9 C CR16 0.000 -4.018 1.200 0.483
DIF H9 H H 0.000 -4.921 0.603 0.453
DIF C8 C CR6 0.000 -3.052 1.049 -0.505
DIF N1 N NH1 0.000 -3.244 0.130 -1.536
DIF HN1 H H 0.000 -2.542 0.022 -2.254
DIF C3 C CR6 0.000 -4.410 -0.642 -1.578
DIF C2 C CR6 0.000 -5.264 -0.558 -2.670
DIF CL2 CL CL 0.000 -4.885 0.507 -3.988
DIF C4 C CR6 0.000 -4.714 -1.500 -0.528
DIF CL4 CL CL 0.000 -3.650 -1.612 0.839
DIF C5 C CR16 0.000 -5.869 -2.257 -0.570
DIF H5 H H 0.000 -6.111 -2.920 0.252
DIF C6 C CR16 0.000 -6.717 -2.170 -1.658
DIF H6 H H 0.000 -7.619 -2.767 -1.690
DIF C1 C CR16 0.000 -6.415 -1.321 -2.706
DIF H1 H H 0.000 -7.081 -1.255 -3.557
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
DIF O2 n/a C14 START
DIF C14 O2 C13 .
DIF O1 C14 . .
DIF C13 C14 C7 .
DIF H131 C13 . .
DIF H132 C13 . .
DIF C7 C13 C12 .
DIF C12 C7 C11 .
DIF H12 C12 . .
DIF C11 C12 C10 .
DIF H11 C11 . .
DIF C10 C11 C9 .
DIF H10 C10 . .
DIF C9 C10 C8 .
DIF H9 C9 . .
DIF C8 C9 N1 .
DIF N1 C8 C3 .
DIF HN1 N1 . .
DIF C3 N1 C4 .
DIF C2 C3 CL2 .
DIF CL2 C2 . .
DIF C4 C3 C5 .
DIF CL4 C4 . .
DIF C5 C4 C6 .
DIF H5 C5 . .
DIF C6 C5 C1 .
DIF H6 C6 . .
DIF C1 C6 H1 .
DIF H1 C1 . END
DIF C1 C2 . ADD
DIF C7 C8 . 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
DIF C1 C2 double 1.390 0.020
DIF C1 C6 single 1.390 0.020
DIF H1 C1 single 1.083 0.020
DIF CL2 C2 single 1.795 0.020
DIF C2 C3 single 1.487 0.020
DIF C4 C3 double 1.487 0.020
DIF C3 N1 single 1.350 0.020
DIF CL4 C4 single 1.795 0.020
DIF C5 C4 single 1.390 0.020
DIF C6 C5 double 1.390 0.020
DIF H5 C5 single 1.083 0.020
DIF H6 C6 single 1.083 0.020
DIF N1 C8 single 1.350 0.020
DIF HN1 N1 single 1.010 0.020
DIF C7 C8 double 1.487 0.020
DIF C12 C7 single 1.390 0.020
DIF C7 C13 single 1.511 0.020
DIF C8 C9 single 1.390 0.020
DIF C9 C10 double 1.390 0.020
DIF H9 C9 single 1.083 0.020
DIF C10 C11 single 1.390 0.020
DIF H10 C10 single 1.083 0.020
DIF C11 C12 double 1.390 0.020
DIF H11 C11 single 1.083 0.020
DIF H12 C12 single 1.083 0.020
DIF C13 C14 single 1.510 0.020
DIF H131 C13 single 1.092 0.020
DIF H132 C13 single 1.092 0.020
DIF O1 C14 deloc 1.250 0.020
DIF C14 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
DIF O2 C14 O1 123.000 3.000
DIF O2 C14 C13 118.500 3.000
DIF O1 C14 C13 118.500 3.000
DIF C14 C13 H131 109.470 3.000
DIF C14 C13 H132 109.470 3.000
DIF C14 C13 C7 109.470 3.000
DIF H131 C13 H132 107.900 3.000
DIF H131 C13 C7 109.470 3.000
DIF H132 C13 C7 109.470 3.000
DIF C13 C7 C12 120.000 3.000
DIF C13 C7 C8 120.000 3.000
DIF C12 C7 C8 120.000 3.000
DIF C7 C12 H12 120.000 3.000
DIF C7 C12 C11 120.000 3.000
DIF H12 C12 C11 120.000 3.000
DIF C12 C11 H11 120.000 3.000
DIF C12 C11 C10 120.000 3.000
DIF H11 C11 C10 120.000 3.000
DIF C11 C10 H10 120.000 3.000
DIF C11 C10 C9 120.000 3.000
DIF H10 C10 C9 120.000 3.000
DIF C10 C9 H9 120.000 3.000
DIF C10 C9 C8 120.000 3.000
DIF H9 C9 C8 120.000 3.000
DIF C9 C8 N1 120.000 3.000
DIF C9 C8 C7 120.000 3.000
DIF N1 C8 C7 120.000 3.000
DIF C8 N1 HN1 120.000 3.000
DIF C8 N1 C3 120.000 3.000
DIF HN1 N1 C3 120.000 3.000
DIF N1 C3 C2 120.000 3.000
DIF N1 C3 C4 120.000 3.000
DIF C2 C3 C4 120.000 3.000
DIF C3 C2 CL2 120.000 3.000
DIF C3 C2 C1 120.000 3.000
DIF CL2 C2 C1 120.000 3.000
DIF C3 C4 CL4 120.000 3.000
DIF C3 C4 C5 120.000 3.000
DIF CL4 C4 C5 120.000 3.000
DIF C4 C5 H5 120.000 3.000
DIF C4 C5 C6 120.000 3.000
DIF H5 C5 C6 120.000 3.000
DIF C5 C6 H6 120.000 3.000
DIF C5 C6 C1 120.000 3.000
DIF H6 C6 C1 120.000 3.000
DIF C6 C1 H1 120.000 3.000
DIF C6 C1 C2 120.000 3.000
DIF H1 C1 C2 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
DIF var_1 O2 C14 C13 C7 0.058 20.000 3
DIF var_2 C14 C13 C7 C12 89.995 20.000 2
DIF CONST_1 C13 C7 C8 C9 180.000 0.000 0
DIF CONST_2 C13 C7 C12 C11 180.000 0.000 0
DIF CONST_3 C7 C12 C11 C10 0.000 0.000 0
DIF CONST_4 C12 C11 C10 C9 0.000 0.000 0
DIF CONST_5 C11 C10 C9 C8 0.000 0.000 0
DIF CONST_6 C10 C9 C8 N1 180.000 0.000 0
DIF var_3 C9 C8 N1 C3 -0.033 20.000 1
DIF var_4 C8 N1 C3 C4 -60.238 20.000 1
DIF CONST_7 N1 C3 C2 CL2 0.000 0.000 0
DIF CONST_8 N1 C3 C4 C5 180.000 0.000 0
DIF CONST_9 C3 C4 C5 C6 0.000 0.000 0
DIF CONST_10 C4 C5 C6 C1 0.000 0.000 0
DIF CONST_11 C5 C6 C1 C2 0.000 0.000 0
DIF CONST_12 C6 C1 C2 C3 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
DIF plan-1 C1 0.020
DIF plan-1 C2 0.020
DIF plan-1 C6 0.020
DIF plan-1 H1 0.020
DIF plan-1 C3 0.020
DIF plan-1 C4 0.020
DIF plan-1 C5 0.020
DIF plan-1 CL2 0.020
DIF plan-1 N1 0.020
DIF plan-1 CL4 0.020
DIF plan-1 H5 0.020
DIF plan-1 H6 0.020
DIF plan-1 HN1 0.020
DIF plan-2 N1 0.020
DIF plan-2 C3 0.020
DIF plan-2 C8 0.020
DIF plan-2 HN1 0.020
DIF plan-3 C7 0.020
DIF plan-3 C8 0.020
DIF plan-3 C12 0.020
DIF plan-3 C13 0.020
DIF plan-3 C9 0.020
DIF plan-3 C10 0.020
DIF plan-3 C11 0.020
DIF plan-3 N1 0.020
DIF plan-3 H9 0.020
DIF plan-3 H10 0.020
DIF plan-3 H11 0.020
DIF plan-3 H12 0.020
DIF plan-3 HN1 0.020
DIF plan-4 C14 0.020
DIF plan-4 C13 0.020
DIF plan-4 O1 0.020
DIF plan-4 O2 0.020
# ------------------------------------------------------
|
