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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
D3F D3F '2-[(2,4-DICHLORO-5-METHYLPHENYL)SULF' non-polymer 35 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D3F
#
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
D3F CL2 CL CL 0.000 0.000 0.000 0.000
D3F C1 C CR6 0.000 -1.692 -0.313 -0.232
D3F C6 C CR6 0.000 -2.118 -1.036 -1.332
D3F C7 C CH3 0.000 -1.112 -1.554 -2.327
D3F H73 H H 0.000 -0.194 -1.745 -1.835
D3F H72 H H 0.000 -1.473 -2.451 -2.759
D3F H71 H H 0.000 -0.962 -0.832 -3.087
D3F C5 C CR16 0.000 -3.464 -1.286 -1.516
D3F H5 H H 0.000 -3.797 -1.856 -2.375
D3F C4 C CR6 0.000 -4.387 -0.810 -0.604
D3F C3 C CR6 0.000 -3.964 -0.082 0.494
D3F CL1 CL CL 0.000 -5.122 0.515 1.640
D3F C2 C CR16 0.000 -2.615 0.168 0.679
D3F H2 H H 0.000 -2.283 0.740 1.537
D3F S1 S ST 0.000 -6.104 -1.130 -0.839
D3F O1 O OS 0.000 -6.360 -2.365 -0.185
D3F O2 O OS 0.000 -6.364 -0.855 -2.209
D3F C8 C CR6 0.000 -6.996 0.087 0.070
D3F C13 C CR6 0.000 -7.144 1.363 -0.442
D3F N1 N N 1.000 -6.555 1.706 -1.756
D3F O4 O O 0.000 -5.344 1.732 -1.891
D3F O3 O O -1.000 -7.279 1.962 -2.701
D3F C12 C CR16 0.000 -7.844 2.317 0.271
D3F H12 H H 0.000 -7.960 3.316 -0.130
D3F C11 C CR6 0.000 -8.396 1.997 1.497
D3F C14 C CT 0.000 -9.158 3.038 2.277
D3F F3 F F 0.000 -8.643 4.307 1.988
D3F F2 F F 0.000 -9.028 2.783 3.646
D3F F1 F F 0.000 -10.510 2.991 1.919
D3F C10 C CR16 0.000 -8.248 0.722 2.010
D3F H10 H H 0.000 -8.677 0.472 2.973
D3F C9 C CR6 0.000 -7.552 -0.234 1.295
D3F N2 N N 1.000 -7.393 -1.600 1.843
D3F O5 O O -1.000 -7.861 -2.553 1.247
D3F O6 O O 0.000 -6.795 -1.769 2.891
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
D3F CL2 n/a C1 START
D3F C1 CL2 C6 .
D3F C6 C1 C5 .
D3F C7 C6 H71 .
D3F H73 C7 . .
D3F H72 C7 . .
D3F H71 C7 . .
D3F C5 C6 C4 .
D3F H5 C5 . .
D3F C4 C5 S1 .
D3F C3 C4 C2 .
D3F CL1 C3 . .
D3F C2 C3 H2 .
D3F H2 C2 . .
D3F S1 C4 C8 .
D3F O1 S1 . .
D3F O2 S1 . .
D3F C8 S1 C13 .
D3F C13 C8 C12 .
D3F N1 C13 O3 .
D3F O4 N1 . .
D3F O3 N1 . .
D3F C12 C13 C11 .
D3F H12 C12 . .
D3F C11 C12 C10 .
D3F C14 C11 F1 .
D3F F3 C14 . .
D3F F2 C14 . .
D3F F1 C14 . .
D3F C10 C11 C9 .
D3F H10 C10 . .
D3F C9 C10 N2 .
D3F N2 C9 O6 .
D3F O5 N2 . .
D3F O6 N2 . END
D3F C1 C2 . ADD
D3F C8 C9 . 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
D3F C1 C2 double 1.390 0.020
D3F C6 C1 single 1.487 0.020
D3F C1 CL2 single 1.795 0.020
D3F C2 C3 single 1.390 0.020
D3F H2 C2 single 1.083 0.020
D3F C3 C4 double 1.487 0.020
D3F CL1 C3 single 1.795 0.020
D3F C4 C5 single 1.390 0.020
D3F S1 C4 single 1.595 0.020
D3F C5 C6 double 1.390 0.020
D3F H5 C5 single 1.083 0.020
D3F C7 C6 single 1.506 0.020
D3F H71 C7 single 1.059 0.020
D3F H72 C7 single 1.059 0.020
D3F H73 C7 single 1.059 0.020
D3F O1 S1 double 1.436 0.020
D3F O2 S1 double 1.436 0.020
D3F C8 S1 single 1.595 0.020
D3F C8 C9 single 1.487 0.020
D3F C13 C8 double 1.487 0.020
D3F C9 C10 double 1.390 0.020
D3F N2 C9 single 1.400 0.020
D3F C10 C11 single 1.390 0.020
D3F H10 C10 single 1.083 0.020
D3F C11 C12 double 1.390 0.020
D3F C14 C11 single 1.500 0.020
D3F C12 C13 single 1.390 0.020
D3F H12 C12 single 1.083 0.020
D3F N1 C13 single 1.400 0.020
D3F O3 N1 single 1.400 0.020
D3F O4 N1 double 1.220 0.020
D3F F1 C14 single 1.320 0.020
D3F F2 C14 single 1.320 0.020
D3F F3 C14 single 1.320 0.020
D3F O5 N2 single 1.400 0.020
D3F O6 N2 double 1.220 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
D3F CL2 C1 C6 120.000 3.000
D3F CL2 C1 C2 120.000 3.000
D3F C6 C1 C2 120.000 3.000
D3F C1 C6 C7 120.000 3.000
D3F C1 C6 C5 120.000 3.000
D3F C7 C6 C5 120.000 3.000
D3F C6 C7 H73 109.470 3.000
D3F C6 C7 H72 109.470 3.000
D3F C6 C7 H71 109.470 3.000
D3F H73 C7 H72 109.470 3.000
D3F H73 C7 H71 109.470 3.000
D3F H72 C7 H71 109.470 3.000
D3F C6 C5 H5 120.000 3.000
D3F C6 C5 C4 120.000 3.000
D3F H5 C5 C4 120.000 3.000
D3F C5 C4 C3 120.000 3.000
D3F C5 C4 S1 120.000 3.000
D3F C3 C4 S1 120.000 3.000
D3F C4 C3 CL1 120.000 3.000
D3F C4 C3 C2 120.000 3.000
D3F CL1 C3 C2 120.000 3.000
D3F C3 C2 H2 120.000 3.000
D3F C3 C2 C1 120.000 3.000
D3F H2 C2 C1 120.000 3.000
D3F C4 S1 O1 109.500 3.000
D3F C4 S1 O2 109.500 3.000
D3F C4 S1 C8 109.500 3.000
D3F O1 S1 O2 109.500 3.000
D3F O1 S1 C8 109.500 3.000
D3F O2 S1 C8 109.500 3.000
D3F S1 C8 C13 120.000 3.000
D3F S1 C8 C9 120.000 3.000
D3F C13 C8 C9 120.000 3.000
D3F C8 C13 N1 120.000 3.000
D3F C8 C13 C12 120.000 3.000
D3F N1 C13 C12 120.000 3.000
D3F C13 N1 O4 120.000 3.000
D3F C13 N1 O3 120.000 3.000
D3F O4 N1 O3 120.000 3.000
D3F C13 C12 H12 120.000 3.000
D3F C13 C12 C11 120.000 3.000
D3F H12 C12 C11 120.000 3.000
D3F C12 C11 C14 120.000 3.000
D3F C12 C11 C10 120.000 3.000
D3F C14 C11 C10 120.000 3.000
D3F C11 C14 F3 109.470 3.000
D3F C11 C14 F2 109.470 3.000
D3F C11 C14 F1 109.470 3.000
D3F F3 C14 F2 109.470 3.000
D3F F3 C14 F1 109.470 3.000
D3F F2 C14 F1 109.470 3.000
D3F C11 C10 H10 120.000 3.000
D3F C11 C10 C9 120.000 3.000
D3F H10 C10 C9 120.000 3.000
D3F C10 C9 N2 120.000 3.000
D3F C10 C9 C8 120.000 3.000
D3F N2 C9 C8 120.000 3.000
D3F C9 N2 O5 120.000 3.000
D3F C9 N2 O6 120.000 3.000
D3F O5 N2 O6 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
D3F CONST_1 CL2 C1 C2 C3 180.000 0.000 0
D3F CONST_2 CL2 C1 C6 C5 180.000 0.000 0
D3F var_1 C1 C6 C7 H71 -90.305 20.000 1
D3F CONST_3 C1 C6 C5 C4 0.000 0.000 0
D3F CONST_4 C6 C5 C4 S1 180.000 0.000 0
D3F CONST_5 C5 C4 C3 C2 0.000 0.000 0
D3F CONST_6 C4 C3 C2 C1 0.000 0.000 0
D3F var_2 C5 C4 S1 C8 -158.197 20.000 1
D3F var_3 C4 S1 C8 C13 78.647 20.000 1
D3F CONST_7 S1 C8 C9 C10 180.000 0.000 0
D3F CONST_8 S1 C8 C13 C12 180.000 0.000 0
D3F var_4 C8 C13 N1 O3 113.223 20.000 1
D3F CONST_9 C8 C13 C12 C11 0.000 0.000 0
D3F CONST_10 C13 C12 C11 C10 0.000 0.000 0
D3F var_5 C12 C11 C14 F1 90.024 20.000 1
D3F CONST_11 C12 C11 C10 C9 0.000 0.000 0
D3F CONST_12 C11 C10 C9 N2 180.000 0.000 0
D3F var_6 C10 C9 N2 O6 -62.047 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
D3F chir_01 S1 C4 O1 O2 positiv
D3F chir_02 C14 C11 F1 F2 negativ
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
D3F plan-1 C1 0.020
D3F plan-1 C2 0.020
D3F plan-1 C6 0.020
D3F plan-1 CL2 0.020
D3F plan-1 C3 0.020
D3F plan-1 C4 0.020
D3F plan-1 C5 0.020
D3F plan-1 H2 0.020
D3F plan-1 CL1 0.020
D3F plan-1 S1 0.020
D3F plan-1 H5 0.020
D3F plan-1 C7 0.020
D3F plan-2 C8 0.020
D3F plan-2 S1 0.020
D3F plan-2 C9 0.020
D3F plan-2 C13 0.020
D3F plan-2 C10 0.020
D3F plan-2 C11 0.020
D3F plan-2 C12 0.020
D3F plan-2 N2 0.020
D3F plan-2 H10 0.020
D3F plan-2 C14 0.020
D3F plan-2 H12 0.020
D3F plan-2 N1 0.020
D3F plan-3 N1 0.020
D3F plan-3 C13 0.020
D3F plan-3 O3 0.020
D3F plan-3 O4 0.020
D3F plan-4 N2 0.020
D3F plan-4 C9 0.020
D3F plan-4 O5 0.020
D3F plan-4 O6 0.020
# ------------------------------------------------------
|
