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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
J43 J43 '4-{[6-chloro-5-formyl-2-(methylsulfa' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_J43
#
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
J43 CL20 CL CL 0.000 0.000 0.000 0.000
J43 C6 C CR6 0.000 -1.710 -0.288 0.074
J43 N1 N NRD6 0.000 -2.180 -1.520 0.134
J43 C5 C CR6 0.000 -2.615 0.788 0.071
J43 C18 C C1 0.000 -2.141 2.169 0.005
J43 H18 H H 0.000 -2.848 2.982 0.002
J43 O19 O O 0.000 -0.950 2.400 -0.048
J43 C4 C CR6 0.000 -3.999 0.495 0.132
J43 N3 N NRD6 0.000 -4.380 -0.775 0.191
J43 C2 C CR6 0.000 -3.487 -1.755 0.191
J43 S21 S S2 0.000 -4.051 -3.422 0.270
J43 C22 C CH3 0.000 -2.464 -4.292 0.240
J43 H22B H H 0.000 -1.939 -4.059 -0.654
J43 H22A H H 0.000 -1.873 -4.000 1.073
J43 H22 H H 0.000 -2.624 -5.341 0.282
J43 N7 N NH1 0.000 -4.931 1.510 0.133
J43 HN7 H H 0.000 -4.630 2.473 0.174
J43 C8 C CR6 0.000 -6.294 1.205 0.076
J43 C13 C CR16 0.000 -6.731 0.092 -0.631
J43 H13 H H 0.000 -6.016 -0.539 -1.144
J43 C12 C CR16 0.000 -8.078 -0.208 -0.679
J43 H12 H H 0.000 -8.418 -1.080 -1.224
J43 C11 C CR6 0.000 -8.993 0.603 -0.034
J43 S14 S ST 0.000 -10.711 0.220 -0.103
J43 O16 O OS 0.000 -11.306 0.833 1.032
J43 N17 N NH2 0.000 -11.333 0.992 -1.431
J43 HN1A H H 0.000 -12.320 0.909 -1.669
J43 HN17 H H 0.000 -10.738 1.561 -2.031
J43 O15 O OS 0.000 -10.800 -1.173 -0.371
J43 C10 C CR16 0.000 -8.562 1.716 0.666
J43 H10 H H 0.000 -9.281 2.350 1.170
J43 C9 C CR16 0.000 -7.216 2.019 0.723
J43 H9 H H 0.000 -6.879 2.890 1.272
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
J43 CL20 n/a C6 START
J43 C6 CL20 C5 .
J43 N1 C6 . .
J43 C5 C6 C4 .
J43 C18 C5 O19 .
J43 H18 C18 . .
J43 O19 C18 . .
J43 C4 C5 N7 .
J43 N3 C4 C2 .
J43 C2 N3 S21 .
J43 S21 C2 C22 .
J43 C22 S21 H22 .
J43 H22B C22 . .
J43 H22A C22 . .
J43 H22 C22 . .
J43 N7 C4 C8 .
J43 HN7 N7 . .
J43 C8 N7 C13 .
J43 C13 C8 C12 .
J43 H13 C13 . .
J43 C12 C13 C11 .
J43 H12 C12 . .
J43 C11 C12 C10 .
J43 S14 C11 O15 .
J43 O16 S14 . .
J43 N17 S14 HN17 .
J43 HN1A N17 . .
J43 HN17 N17 . .
J43 O15 S14 . .
J43 C10 C11 C9 .
J43 H10 C10 . .
J43 C9 C10 H9 .
J43 H9 C9 . END
J43 N1 C2 . ADD
J43 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
J43 N1 C2 double 1.350 0.020
J43 N1 C6 single 1.350 0.020
J43 C2 N3 single 1.350 0.020
J43 S21 C2 single 1.695 0.020
J43 N3 C4 double 1.350 0.020
J43 C4 C5 single 1.487 0.020
J43 N7 C4 single 1.350 0.020
J43 C5 C6 double 1.487 0.020
J43 C18 C5 single 1.480 0.020
J43 C6 CL20 single 1.795 0.020
J43 C8 N7 single 1.350 0.020
J43 C8 C9 double 1.390 0.020
J43 C13 C8 single 1.390 0.020
J43 C9 C10 single 1.390 0.020
J43 C10 C11 double 1.390 0.020
J43 C11 C12 single 1.390 0.020
J43 S14 C11 single 1.595 0.020
J43 C12 C13 double 1.390 0.020
J43 O15 S14 double 1.436 0.020
J43 O16 S14 double 1.436 0.020
J43 N17 S14 single 1.600 0.020
J43 O19 C18 double 1.220 0.020
J43 C22 S21 single 1.762 0.020
J43 HN7 N7 single 1.010 0.020
J43 H9 C9 single 1.083 0.020
J43 H10 C10 single 1.083 0.020
J43 H12 C12 single 1.083 0.020
J43 H13 C13 single 1.083 0.020
J43 HN17 N17 single 1.010 0.020
J43 HN1A N17 single 1.010 0.020
J43 H18 C18 single 1.077 0.020
J43 H22 C22 single 1.059 0.020
J43 H22A C22 single 1.059 0.020
J43 H22B C22 single 1.059 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
J43 CL20 C6 N1 120.000 3.000
J43 CL20 C6 C5 120.000 3.000
J43 N1 C6 C5 120.000 3.000
J43 C6 N1 C2 120.000 3.000
J43 C6 C5 C18 120.000 3.000
J43 C6 C5 C4 120.000 3.000
J43 C18 C5 C4 120.000 3.000
J43 C5 C18 H18 120.000 3.000
J43 C5 C18 O19 120.000 3.000
J43 H18 C18 O19 123.000 3.000
J43 C5 C4 N3 120.000 3.000
J43 C5 C4 N7 120.000 3.000
J43 N3 C4 N7 120.000 3.000
J43 C4 N3 C2 120.000 3.000
J43 N3 C2 S21 120.000 3.000
J43 N3 C2 N1 120.000 3.000
J43 S21 C2 N1 120.000 3.000
J43 C2 S21 C22 99.983 3.000
J43 S21 C22 H22B 109.500 3.000
J43 S21 C22 H22A 109.500 3.000
J43 S21 C22 H22 109.500 3.000
J43 H22B C22 H22A 109.470 3.000
J43 H22B C22 H22 109.470 3.000
J43 H22A C22 H22 109.470 3.000
J43 C4 N7 HN7 120.000 3.000
J43 C4 N7 C8 120.000 3.000
J43 HN7 N7 C8 120.000 3.000
J43 N7 C8 C13 120.000 3.000
J43 N7 C8 C9 120.000 3.000
J43 C13 C8 C9 120.000 3.000
J43 C8 C13 H13 120.000 3.000
J43 C8 C13 C12 120.000 3.000
J43 H13 C13 C12 120.000 3.000
J43 C13 C12 H12 120.000 3.000
J43 C13 C12 C11 120.000 3.000
J43 H12 C12 C11 120.000 3.000
J43 C12 C11 S14 120.000 3.000
J43 C12 C11 C10 120.000 3.000
J43 S14 C11 C10 120.000 3.000
J43 C11 S14 N17 109.500 3.000
J43 C11 S14 O16 109.500 3.000
J43 C11 S14 O15 109.500 3.000
J43 N17 S14 O16 109.500 3.000
J43 N17 S14 O15 109.500 3.000
J43 O16 S14 O15 109.500 3.000
J43 S14 N17 HN1A 120.000 3.000
J43 S14 N17 HN17 120.000 3.000
J43 HN1A N17 HN17 120.000 3.000
J43 C11 C10 H10 120.000 3.000
J43 C11 C10 C9 120.000 3.000
J43 H10 C10 C9 120.000 3.000
J43 C10 C9 H9 120.000 3.000
J43 C10 C9 C8 120.000 3.000
J43 H9 C9 C8 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
J43 CONST_1 CL20 C6 N1 C2 180.000 0.000 0
J43 CONST_2 C6 N1 C2 N3 0.000 0.000 0
J43 CONST_3 CL20 C6 C5 C4 180.000 0.000 0
J43 var_1 C6 C5 C18 O19 -0.047 20.000 1
J43 CONST_4 C6 C5 C4 N7 180.000 0.000 0
J43 CONST_5 C5 C4 N3 C2 0.000 0.000 0
J43 CONST_6 C4 N3 C2 S21 180.000 0.000 0
J43 var_2 N3 C2 S21 C22 -179.988 20.000 1
J43 var_3 C2 S21 C22 H22 -179.972 20.000 1
J43 var_4 C5 C4 N7 C8 174.412 20.000 1
J43 var_5 C4 N7 C8 C13 -33.073 20.000 1
J43 CONST_7 N7 C8 C9 C10 180.000 0.000 0
J43 CONST_8 N7 C8 C13 C12 180.000 0.000 0
J43 CONST_9 C8 C13 C12 C11 0.000 0.000 0
J43 CONST_10 C13 C12 C11 C10 0.000 0.000 0
J43 var_6 C12 C11 S14 O15 23.548 20.000 1
J43 var_7 C11 S14 N17 HN17 -0.026 20.000 1
J43 CONST_11 C12 C11 C10 C9 0.000 0.000 0
J43 CONST_12 C11 C10 C9 C8 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
J43 chir_01 S14 C11 O15 O16 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
J43 plan-1 N1 0.020
J43 plan-1 C2 0.020
J43 plan-1 C6 0.020
J43 plan-1 N3 0.020
J43 plan-1 C4 0.020
J43 plan-1 C5 0.020
J43 plan-1 S21 0.020
J43 plan-1 N7 0.020
J43 plan-1 C18 0.020
J43 plan-1 CL20 0.020
J43 plan-1 HN7 0.020
J43 plan-1 H18 0.020
J43 plan-2 N7 0.020
J43 plan-2 C4 0.020
J43 plan-2 C8 0.020
J43 plan-2 HN7 0.020
J43 plan-3 C8 0.020
J43 plan-3 N7 0.020
J43 plan-3 C9 0.020
J43 plan-3 C13 0.020
J43 plan-3 C10 0.020
J43 plan-3 C11 0.020
J43 plan-3 C12 0.020
J43 plan-3 H9 0.020
J43 plan-3 H10 0.020
J43 plan-3 S14 0.020
J43 plan-3 H12 0.020
J43 plan-3 H13 0.020
J43 plan-3 HN7 0.020
J43 plan-4 N17 0.020
J43 plan-4 S14 0.020
J43 plan-4 HN17 0.020
J43 plan-4 HN1A 0.020
J43 plan-5 C18 0.020
J43 plan-5 C5 0.020
J43 plan-5 O19 0.020
J43 plan-5 H18 0.020
# ------------------------------------------------------
|
