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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
T07 T07 '5-[(2,4-dichlorobenzyl)sulfanyl]-4H-' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T07
#
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
T07 CL2 CL CL 0.000 0.000 0.000 0.000
T07 C1 C CR6 0.000 -1.721 0.094 -0.211
T07 C7 C CR16 0.000 -2.312 1.297 -0.551
T07 H7 H H 0.000 -1.702 2.182 -0.685
T07 C6 C CR16 0.000 -3.682 1.373 -0.719
T07 H6 H H 0.000 -4.144 2.315 -0.985
T07 C3 C CR6 0.000 -4.462 0.245 -0.547
T07 C2 C CR6 0.000 -3.874 -0.959 -0.201
T07 C5 C CR16 0.000 -2.502 -1.033 -0.033
T07 H5 H H 0.000 -2.040 -1.975 0.238
T07 CL1 CL CL 0.000 -4.854 -2.373 0.023
T07 C4 C CH2 0.000 -5.956 0.327 -0.729
T07 H4 H H 0.000 -6.334 -0.637 -1.077
T07 H4A H H 0.000 -6.190 1.097 -1.467
T07 S S S2 0.000 -6.736 0.748 0.854
T07 C9 C CR5 0.000 -8.450 0.798 0.450
T07 N1 N NR15 0.000 -9.472 1.076 1.314
T07 HN1 H H 0.000 -9.374 1.295 2.326
T07 N4 N NRD5 0.000 -8.971 0.575 -0.733
T07 N2 N NRD5 0.000 -10.360 0.714 -0.628
T07 C8 C CR5 0.000 -10.644 1.017 0.616
T07 N3 N NH2 0.000 -11.915 1.238 1.132
T07 HN3A H H 0.000 -12.735 1.172 0.535
T07 HN3 H H 0.000 -12.042 1.469 2.114
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
T07 CL2 n/a C1 START
T07 C1 CL2 C7 .
T07 C7 C1 C6 .
T07 H7 C7 . .
T07 C6 C7 C3 .
T07 H6 C6 . .
T07 C3 C6 C4 .
T07 C2 C3 CL1 .
T07 C5 C2 H5 .
T07 H5 C5 . .
T07 CL1 C2 . .
T07 C4 C3 S .
T07 H4 C4 . .
T07 H4A C4 . .
T07 S C4 C9 .
T07 C9 S N4 .
T07 N1 C9 HN1 .
T07 HN1 N1 . .
T07 N4 C9 N2 .
T07 N2 N4 C8 .
T07 C8 N2 N3 .
T07 N3 C8 HN3 .
T07 HN3A N3 . .
T07 HN3 N3 . END
T07 C1 C5 . ADD
T07 N1 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
T07 S C4 single 1.762 0.020
T07 C9 S single 1.745 0.020
T07 C1 CL2 single 1.795 0.020
T07 C1 C5 double 1.390 0.020
T07 C7 C1 single 1.390 0.020
T07 N1 C8 single 1.340 0.020
T07 N1 C9 single 1.340 0.020
T07 CL1 C2 single 1.795 0.020
T07 C2 C3 double 1.487 0.020
T07 C5 C2 single 1.390 0.020
T07 N2 N4 single 1.404 0.020
T07 C8 N2 double 1.350 0.020
T07 C4 C3 single 1.511 0.020
T07 C3 C6 single 1.390 0.020
T07 N3 C8 single 1.355 0.020
T07 N4 C9 double 1.350 0.020
T07 C6 C7 double 1.390 0.020
T07 HN1 N1 single 1.040 0.020
T07 HN3 N3 single 1.010 0.020
T07 HN3A N3 single 1.010 0.020
T07 H4 C4 single 1.092 0.020
T07 H4A C4 single 1.092 0.020
T07 H5 C5 single 1.083 0.020
T07 H6 C6 single 1.083 0.020
T07 H7 C7 single 1.083 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
T07 CL2 C1 C7 120.000 3.000
T07 CL2 C1 C5 120.000 3.000
T07 C7 C1 C5 120.000 3.000
T07 C1 C7 H7 120.000 3.000
T07 C1 C7 C6 120.000 3.000
T07 H7 C7 C6 120.000 3.000
T07 C7 C6 H6 120.000 3.000
T07 C7 C6 C3 120.000 3.000
T07 H6 C6 C3 120.000 3.000
T07 C6 C3 C2 120.000 3.000
T07 C6 C3 C4 120.000 3.000
T07 C2 C3 C4 120.000 3.000
T07 C3 C2 C5 120.000 3.000
T07 C3 C2 CL1 120.000 3.000
T07 C5 C2 CL1 120.000 3.000
T07 C2 C5 H5 120.000 3.000
T07 C2 C5 C1 120.000 3.000
T07 H5 C5 C1 120.000 3.000
T07 C3 C4 H4 109.470 3.000
T07 C3 C4 H4A 109.470 3.000
T07 C3 C4 S 109.500 3.000
T07 H4 C4 H4A 107.900 3.000
T07 H4 C4 S 109.500 3.000
T07 H4A C4 S 109.500 3.000
T07 C4 S C9 103.008 3.000
T07 S C9 N1 108.000 3.000
T07 S C9 N4 108.000 3.000
T07 N1 C9 N4 108.000 3.000
T07 C9 N1 HN1 126.000 3.000
T07 C9 N1 C8 108.000 3.000
T07 HN1 N1 C8 126.000 3.000
T07 C9 N4 N2 108.000 3.000
T07 N4 N2 C8 108.000 3.000
T07 N2 C8 N3 108.000 3.000
T07 N2 C8 N1 108.000 3.000
T07 N3 C8 N1 108.000 3.000
T07 C8 N3 HN3A 120.000 3.000
T07 C8 N3 HN3 120.000 3.000
T07 HN3A N3 HN3 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
T07 CONST_1 CL2 C1 C5 C2 180.000 0.000 0
T07 CONST_2 CL2 C1 C7 C6 180.000 0.000 0
T07 CONST_3 C1 C7 C6 C3 0.000 0.000 0
T07 CONST_4 C7 C6 C3 C4 180.000 0.000 0
T07 CONST_5 C6 C3 C2 CL1 180.000 0.000 0
T07 CONST_6 C3 C2 C5 C1 0.000 0.000 0
T07 var_1 C6 C3 C4 S -89.679 20.000 2
T07 var_2 C3 C4 S C9 -179.985 20.000 1
T07 var_3 C4 S C9 N4 -0.020 20.000 1
T07 CONST_7 S C9 N1 C8 180.000 0.000 0
T07 CONST_8 C9 N1 C8 N2 0.000 0.000 0
T07 CONST_9 S C9 N4 N2 180.000 0.000 0
T07 CONST_10 C9 N4 N2 C8 0.000 0.000 0
T07 CONST_11 N4 N2 C8 N3 180.000 0.000 0
T07 CONST_12 N2 C8 N3 HN3 179.995 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
T07 plan-1 C1 0.020
T07 plan-1 CL2 0.020
T07 plan-1 C5 0.020
T07 plan-1 C7 0.020
T07 plan-1 C2 0.020
T07 plan-1 C3 0.020
T07 plan-1 C6 0.020
T07 plan-1 CL1 0.020
T07 plan-1 C4 0.020
T07 plan-1 H5 0.020
T07 plan-1 H6 0.020
T07 plan-1 H7 0.020
T07 plan-2 N1 0.020
T07 plan-2 C8 0.020
T07 plan-2 C9 0.020
T07 plan-2 HN1 0.020
T07 plan-2 N2 0.020
T07 plan-2 N4 0.020
T07 plan-2 N3 0.020
T07 plan-2 S 0.020
T07 plan-2 HN3A 0.020
T07 plan-2 HN3 0.020
T07 plan-3 N3 0.020
T07 plan-3 C8 0.020
T07 plan-3 HN3 0.020
T07 plan-3 HN3A 0.020
# ------------------------------------------------------
|
