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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
S58 S58 '1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHY' non-polymer 37 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S58
#
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
S58 F3 F F 0.000 0.000 0.000 0.000
S58 C4 C CT 0.000 -0.822 1.006 -0.519
S58 F1 F F 0.000 -0.729 1.011 -1.914
S58 F2 F F 0.000 -0.413 2.246 -0.020
S58 C3 C CR5 0.000 -2.250 0.748 -0.112
S58 C1 C CR15 0.000 -2.722 0.671 1.199
S58 H1 H H 0.000 -2.128 0.784 2.098
S58 N2 N NRD5 0.000 -3.255 0.556 -0.929
S58 N1 N NR5 0.000 -4.413 0.349 -0.170
S58 C5 C CR6 0.000 -5.699 0.108 -0.671
S58 C10 C CR16 0.000 -6.522 -0.824 -0.056
S58 H10 H H 0.000 -6.170 -1.369 0.811
S58 C9 C CR16 0.000 -7.791 -1.056 -0.551
S58 H9 H H 0.000 -8.437 -1.777 -0.066
S58 C8 C CR6 0.000 -8.236 -0.368 -1.665
S58 S1 S ST 0.000 -9.852 -0.671 -2.298
S58 O1 O OS 0.000 -10.204 0.492 -3.032
S58 O2 O OS 0.000 -10.595 -1.215 -1.215
S58 N3 N NH2 0.000 -9.727 -1.887 -3.413
S58 HN32 H H 0.000 -8.826 -2.316 -3.620
S58 HN31 H H 0.000 -10.549 -2.227 -3.910
S58 C7 C CR16 0.000 -7.417 0.561 -2.280
S58 H7 H H 0.000 -7.770 1.101 -3.150
S58 C6 C CR16 0.000 -6.151 0.801 -1.786
S58 H6 H H 0.000 -5.510 1.529 -2.269
S58 C2 C CR5 0.000 -4.065 0.428 1.149
S58 C11 C CR6 0.000 -4.973 0.274 2.306
S58 C16 C CR16 0.000 -6.249 0.836 2.275
S58 H16 H H 0.000 -6.577 1.391 1.405
S58 C15 C CR16 0.000 -7.093 0.684 3.355
S58 H15 H H 0.000 -8.087 1.113 3.329
S58 C14 C CR6 0.000 -6.672 -0.017 4.473
S58 BR1 BR BR 0.000 -7.833 -0.215 5.953
S58 C13 C CR16 0.000 -5.405 -0.572 4.511
S58 H13 H H 0.000 -5.080 -1.118 5.389
S58 C12 C CR16 0.000 -4.555 -0.430 3.435
S58 H12 H H 0.000 -3.564 -0.866 3.466
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
S58 F3 n/a C4 START
S58 C4 F3 C3 .
S58 F1 C4 . .
S58 F2 C4 . .
S58 C3 C4 N2 .
S58 C1 C3 H1 .
S58 H1 C1 . .
S58 N2 C3 N1 .
S58 N1 N2 C2 .
S58 C5 N1 C10 .
S58 C10 C5 C9 .
S58 H10 C10 . .
S58 C9 C10 C8 .
S58 H9 C9 . .
S58 C8 C9 C7 .
S58 S1 C8 N3 .
S58 O1 S1 . .
S58 O2 S1 . .
S58 N3 S1 HN31 .
S58 HN32 N3 . .
S58 HN31 N3 . .
S58 C7 C8 C6 .
S58 H7 C7 . .
S58 C6 C7 H6 .
S58 H6 C6 . .
S58 C2 N1 C11 .
S58 C11 C2 C16 .
S58 C16 C11 C15 .
S58 H16 C16 . .
S58 C15 C16 C14 .
S58 H15 C15 . .
S58 C14 C15 C13 .
S58 BR1 C14 . .
S58 C13 C14 C12 .
S58 H13 C13 . .
S58 C12 C13 H12 .
S58 H12 C12 . END
S58 C1 C2 . ADD
S58 C5 C6 . ADD
S58 C11 C12 . 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
S58 C1 C2 double 1.387 0.020
S58 C1 C3 single 1.387 0.020
S58 H1 C1 single 1.083 0.020
S58 C11 C2 single 1.490 0.020
S58 C2 N1 single 1.337 0.020
S58 C3 C4 single 1.500 0.020
S58 N2 C3 double 1.350 0.020
S58 F1 C4 single 1.320 0.020
S58 F2 C4 single 1.320 0.020
S58 C4 F3 single 1.320 0.020
S58 C5 C6 double 1.390 0.020
S58 C10 C5 single 1.390 0.020
S58 C5 N1 single 1.337 0.020
S58 C6 C7 single 1.390 0.020
S58 H6 C6 single 1.083 0.020
S58 C7 C8 double 1.390 0.020
S58 H7 C7 single 1.083 0.020
S58 C8 C9 single 1.390 0.020
S58 S1 C8 single 1.595 0.020
S58 C9 C10 double 1.390 0.020
S58 H9 C9 single 1.083 0.020
S58 H10 C10 single 1.083 0.020
S58 C11 C12 double 1.390 0.020
S58 C16 C11 single 1.390 0.020
S58 C12 C13 single 1.390 0.020
S58 H12 C12 single 1.083 0.020
S58 C13 C14 double 1.390 0.020
S58 H13 C13 single 1.083 0.020
S58 C14 C15 single 1.390 0.020
S58 BR1 C14 single 1.890 0.020
S58 C15 C16 double 1.390 0.020
S58 H15 C15 single 1.083 0.020
S58 H16 C16 single 1.083 0.020
S58 N1 N2 single 1.402 0.020
S58 N3 S1 single 1.600 0.020
S58 HN31 N3 single 1.010 0.020
S58 HN32 N3 single 1.010 0.020
S58 O1 S1 double 1.436 0.020
S58 O2 S1 double 1.436 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
S58 F3 C4 F1 109.470 3.000
S58 F3 C4 F2 109.470 3.000
S58 F3 C4 C3 109.500 3.000
S58 F1 C4 F2 109.470 3.000
S58 F1 C4 C3 109.500 3.000
S58 F2 C4 C3 109.500 3.000
S58 C4 C3 C1 108.000 3.000
S58 C4 C3 N2 108.000 3.000
S58 C1 C3 N2 108.000 3.000
S58 C3 C1 H1 126.000 3.000
S58 C3 C1 C2 108.000 3.000
S58 H1 C1 C2 126.000 3.000
S58 C3 N2 N1 108.000 3.000
S58 N2 N1 C5 108.000 3.000
S58 N2 N1 C2 108.000 3.000
S58 C5 N1 C2 108.000 3.000
S58 N1 C5 C10 132.000 3.000
S58 N1 C5 C6 132.000 3.000
S58 C10 C5 C6 120.000 3.000
S58 C5 C10 H10 120.000 3.000
S58 C5 C10 C9 120.000 3.000
S58 H10 C10 C9 120.000 3.000
S58 C10 C9 H9 120.000 3.000
S58 C10 C9 C8 120.000 3.000
S58 H9 C9 C8 120.000 3.000
S58 C9 C8 S1 120.000 3.000
S58 C9 C8 C7 120.000 3.000
S58 S1 C8 C7 120.000 3.000
S58 C8 S1 O1 109.500 3.000
S58 C8 S1 O2 109.500 3.000
S58 C8 S1 N3 109.500 3.000
S58 O1 S1 O2 109.500 3.000
S58 O1 S1 N3 109.500 3.000
S58 O2 S1 N3 109.500 3.000
S58 S1 N3 HN32 120.000 3.000
S58 S1 N3 HN31 120.000 3.000
S58 HN32 N3 HN31 120.000 3.000
S58 C8 C7 H7 120.000 3.000
S58 C8 C7 C6 120.000 3.000
S58 H7 C7 C6 120.000 3.000
S58 C7 C6 H6 120.000 3.000
S58 C7 C6 C5 120.000 3.000
S58 H6 C6 C5 120.000 3.000
S58 N1 C2 C11 126.000 3.000
S58 N1 C2 C1 108.000 3.000
S58 C11 C2 C1 126.000 3.000
S58 C2 C11 C16 120.000 3.000
S58 C2 C11 C12 120.000 3.000
S58 C16 C11 C12 120.000 3.000
S58 C11 C16 H16 120.000 3.000
S58 C11 C16 C15 120.000 3.000
S58 H16 C16 C15 120.000 3.000
S58 C16 C15 H15 120.000 3.000
S58 C16 C15 C14 120.000 3.000
S58 H15 C15 C14 120.000 3.000
S58 C15 C14 BR1 120.000 3.000
S58 C15 C14 C13 120.000 3.000
S58 BR1 C14 C13 120.000 3.000
S58 C14 C13 H13 120.000 3.000
S58 C14 C13 C12 120.000 3.000
S58 H13 C13 C12 120.000 3.000
S58 C13 C12 H12 120.000 3.000
S58 C13 C12 C11 120.000 3.000
S58 H12 C12 C11 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
S58 var_1 F3 C4 C3 N2 -119.996 20.000 1
S58 CONST_1 C4 C3 C1 C2 180.000 0.000 0
S58 CONST_2 C3 C1 C2 N1 0.000 0.000 0
S58 CONST_3 C4 C3 N2 N1 180.000 0.000 0
S58 CONST_4 C3 N2 N1 C2 0.000 0.000 0
S58 var_2 N2 N1 C5 C10 139.953 20.000 1
S58 CONST_5 N1 C5 C6 C7 180.000 0.000 0
S58 CONST_6 N1 C5 C10 C9 180.000 0.000 0
S58 CONST_7 C5 C10 C9 C8 0.000 0.000 0
S58 CONST_8 C10 C9 C8 C7 0.000 0.000 0
S58 var_3 C9 C8 S1 N3 -90.249 20.000 1
S58 var_4 C8 S1 N3 HN31 -179.958 20.000 1
S58 CONST_9 C9 C8 C7 C6 0.000 0.000 0
S58 CONST_10 C8 C7 C6 C5 0.000 0.000 0
S58 CONST_11 N2 N1 C2 C11 180.000 0.000 0
S58 var_5 N1 C2 C11 C16 -40.597 20.000 1
S58 CONST_12 C2 C11 C12 C13 180.000 0.000 0
S58 CONST_13 C2 C11 C16 C15 180.000 0.000 0
S58 CONST_14 C11 C16 C15 C14 0.000 0.000 0
S58 CONST_15 C16 C15 C14 C13 0.000 0.000 0
S58 CONST_16 C15 C14 C13 C12 0.000 0.000 0
S58 CONST_17 C14 C13 C12 C11 0.000 0.000 0
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
S58 chir_01 C4 C3 F1 F2 negativ
S58 chir_02 S1 C8 N3 O1 positiv
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
S58 plan-1 C1 0.020
S58 plan-1 C2 0.020
S58 plan-1 C3 0.020
S58 plan-1 H1 0.020
S58 plan-1 N1 0.020
S58 plan-1 N2 0.020
S58 plan-1 C11 0.020
S58 plan-1 C4 0.020
S58 plan-1 C5 0.020
S58 plan-2 C5 0.020
S58 plan-2 C6 0.020
S58 plan-2 C10 0.020
S58 plan-2 N1 0.020
S58 plan-2 C7 0.020
S58 plan-2 C8 0.020
S58 plan-2 C9 0.020
S58 plan-2 H6 0.020
S58 plan-2 H7 0.020
S58 plan-2 S1 0.020
S58 plan-2 H9 0.020
S58 plan-2 H10 0.020
S58 plan-3 C11 0.020
S58 plan-3 C2 0.020
S58 plan-3 C12 0.020
S58 plan-3 C16 0.020
S58 plan-3 C13 0.020
S58 plan-3 C14 0.020
S58 plan-3 C15 0.020
S58 plan-3 H12 0.020
S58 plan-3 H13 0.020
S58 plan-3 BR1 0.020
S58 plan-3 H15 0.020
S58 plan-3 H16 0.020
S58 plan-4 N3 0.020
S58 plan-4 S1 0.020
S58 plan-4 HN31 0.020
S58 plan-4 HN32 0.020
# ------------------------------------------------------
|
