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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
C7C C7C '5-[(4-chlorophenyl)sulfanyl]-1,2,3-t' non-polymer 20 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C7C
#
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
C7C O16 O OC -0.500 0.000 0.000 0.000
C7C C14 C C 0.000 -0.646 1.050 0.214
C7C O15 O OC -0.500 -1.051 1.344 1.360
C7C C13 C CR5 0.000 -0.928 1.938 -0.914
C7C N12 N NRD5 0.000 -0.123 2.073 -1.866
C7C N11 N NRD5 0.000 -0.440 2.937 -2.694
C7C S10 S S2 0.000 -1.648 3.952 -2.305
C7C C9 C CR5 0.000 -2.155 2.763 -1.104
C7C S8 S S2 0.000 -2.699 3.518 0.391
C7C C4 C CR6 0.000 -3.864 4.696 0.055
C7C C3 C CR16 0.000 -3.853 5.894 0.765
C7C H3 H H 0.000 -3.100 6.071 1.523
C7C C2 C CR16 0.000 -4.816 6.864 0.493
C7C H2 H H 0.000 -4.814 7.796 1.045
C7C C5 C CR16 0.000 -4.837 4.471 -0.924
C7C H5 H H 0.000 -4.843 3.537 -1.471
C7C C6 C CR16 0.000 -5.799 5.441 -1.199
C7C H6 H H 0.000 -6.550 5.266 -1.959
C7C C1 C CR6 0.000 -5.784 6.639 -0.487
C7C CL CL CL 0.000 -7.020 7.897 -0.830
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
C7C O16 n/a C14 START
C7C C14 O16 C13 .
C7C O15 C14 . .
C7C C13 C14 N12 .
C7C N12 C13 N11 .
C7C N11 N12 S10 .
C7C S10 N11 C9 .
C7C C9 S10 S8 .
C7C S8 C9 C4 .
C7C C4 S8 C5 .
C7C C3 C4 C2 .
C7C H3 C3 . .
C7C C2 C3 H2 .
C7C H2 C2 . .
C7C C5 C4 C6 .
C7C H5 C5 . .
C7C C6 C5 C1 .
C7C H6 C6 . .
C7C C1 C6 CL .
C7C CL C1 . END
C7C C1 C2 . ADD
C7C C9 C13 . 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
C7C CL C1 single 1.795 0.020
C7C C1 C2 single 1.390 0.020
C7C C1 C6 double 1.390 0.020
C7C C2 C3 double 1.390 0.020
C7C C3 C4 single 1.390 0.020
C7C C6 C5 single 1.390 0.020
C7C C5 C4 double 1.390 0.020
C7C C4 S8 single 1.695 0.020
C7C S8 C9 single 1.745 0.020
C7C C9 C13 double 1.490 0.020
C7C C9 S10 single 1.745 0.020
C7C C13 C14 single 1.490 0.020
C7C N12 C13 single 1.350 0.020
C7C O15 C14 deloc 1.250 0.020
C7C C14 O16 deloc 1.250 0.020
C7C S10 N11 single 1.702 0.020
C7C N11 N12 double 1.404 0.020
C7C H2 C2 single 1.083 0.020
C7C H6 C6 single 1.083 0.020
C7C H3 C3 single 1.083 0.020
C7C H5 C5 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
C7C O16 C14 O15 123.000 3.000
C7C O16 C14 C13 120.000 3.000
C7C O15 C14 C13 120.000 3.000
C7C C14 C13 N12 126.000 3.000
C7C C14 C13 C9 117.000 3.000
C7C N12 C13 C9 108.000 3.000
C7C C13 N12 N11 108.000 3.000
C7C N12 N11 S10 108.000 3.000
C7C N11 S10 C9 87.417 3.000
C7C S10 C9 S8 108.000 3.000
C7C S10 C9 C13 108.000 3.000
C7C S8 C9 C13 108.000 3.000
C7C C9 S8 C4 110.038 3.000
C7C S8 C4 C3 120.000 3.000
C7C S8 C4 C5 120.000 3.000
C7C C3 C4 C5 120.000 3.000
C7C C4 C3 H3 120.000 3.000
C7C C4 C3 C2 120.000 3.000
C7C H3 C3 C2 120.000 3.000
C7C C3 C2 H2 120.000 3.000
C7C C3 C2 C1 120.000 3.000
C7C H2 C2 C1 120.000 3.000
C7C C4 C5 H5 120.000 3.000
C7C C4 C5 C6 120.000 3.000
C7C H5 C5 C6 120.000 3.000
C7C C5 C6 H6 120.000 3.000
C7C C5 C6 C1 120.000 3.000
C7C H6 C6 C1 120.000 3.000
C7C C6 C1 CL 120.000 3.000
C7C C6 C1 C2 120.000 3.000
C7C CL 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
C7C var_1 O16 C14 C13 N12 -33.532 20.000 1
C7C CONST_1 C14 C13 N12 N11 180.000 0.000 0
C7C CONST_2 C13 N12 N11 S10 0.000 0.000 0
C7C CONST_3 N12 N11 S10 C9 -30.000 0.000 0
C7C CONST_4 N11 S10 C9 S8 150.000 0.000 0
C7C CONST_5 S10 C9 C13 C14 150.000 0.000 0
C7C var_2 S10 C9 S8 C4 51.975 20.000 1
C7C var_3 C9 S8 C4 C5 39.760 20.000 1
C7C CONST_6 S8 C4 C3 C2 180.000 0.000 0
C7C CONST_7 C4 C3 C2 C1 0.000 0.000 0
C7C CONST_8 S8 C4 C5 C6 180.000 0.000 0
C7C CONST_9 C4 C5 C6 C1 0.000 0.000 0
C7C CONST_10 C5 C6 C1 CL 180.000 0.000 0
C7C CONST_11 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
C7C plan-1 C1 0.020
C7C plan-1 CL 0.020
C7C plan-1 C2 0.020
C7C plan-1 C6 0.020
C7C plan-1 C3 0.020
C7C plan-1 C5 0.020
C7C plan-1 C4 0.020
C7C plan-1 H2 0.020
C7C plan-1 H3 0.020
C7C plan-1 H6 0.020
C7C plan-1 H5 0.020
C7C plan-1 S8 0.020
C7C plan-2 C9 0.020
C7C plan-2 S8 0.020
C7C plan-2 C13 0.020
C7C plan-2 S10 0.020
C7C plan-2 N11 0.020
C7C plan-2 N12 0.020
C7C plan-2 C14 0.020
C7C plan-3 C14 0.020
C7C plan-3 C13 0.020
C7C plan-3 O15 0.020
C7C plan-3 O16 0.020
# ------------------------------------------------------
|
