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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
SBC SBC '1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHY' non-polymer 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SBC
#
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
SBC O24 O OS 0.000 0.000 0.000 0.000
SBC S22 S ST 0.000 -0.655 1.214 -0.342
SBC O23 O OS 0.000 -0.500 1.916 -1.567
SBC N25 N NH2 0.000 -0.253 2.292 0.849
SBC H252 H H 0.000 0.704 2.625 0.951
SBC H251 H H 0.000 -0.957 2.640 1.499
SBC C6 C CR6 0.000 -2.380 0.885 -0.193
SBC C1 C CR16 0.000 -2.818 -0.154 0.608
SBC H1 H H 0.000 -2.100 -0.766 1.140
SBC C5 C CR16 0.000 -3.292 1.666 -0.879
SBC H5 H H 0.000 -2.946 2.478 -1.506
SBC C4 C CR16 0.000 -4.645 1.410 -0.766
SBC H4 H H 0.000 -5.359 2.022 -1.303
SBC C3 C CR6 0.000 -5.088 0.368 0.038
SBC C2 C CR16 0.000 -4.169 -0.411 0.731
SBC H2 H H 0.000 -4.512 -1.219 1.365
SBC N7 N NR5 0.000 -6.459 0.106 0.156
SBC N11 N NRD5 0.000 -7.364 1.012 0.245
SBC C10 C CR5 0.000 -8.569 0.490 0.346
SBC C19 C C 0.000 -9.842 1.223 0.466
SBC O21 O O 0.000 -10.889 0.612 0.553
SBC N20 N NH2 0.000 -9.845 2.571 0.478
SBC H202 H H 0.000 -8.976 3.085 0.406
SBC H201 H H 0.000 -10.718 3.079 0.561
SBC C9 C CR56 0.000 -8.390 -0.968 0.322
SBC C13 C CR16 0.000 -9.248 -2.072 0.381
SBC H13 H H 0.000 -10.316 -1.920 0.472
SBC C14 C CR16 0.000 -8.746 -3.336 0.325
SBC H14 H H 0.000 -9.418 -4.183 0.377
SBC C15 C CR56 0.000 -7.368 -3.548 0.202
SBC N17 N NR15 0.000 -6.597 -4.679 0.125
SBC H17 H H 0.000 -6.945 -5.658 0.147
SBC N18 N NRD5 0.000 -5.259 -4.285 0.010
SBC C16 C CR15 0.000 -5.182 -2.985 0.016
SBC H16 H H 0.000 -4.270 -2.405 -0.059
SBC C12 C CR56 0.000 -6.488 -2.456 0.134
SBC C8 C CR56 0.000 -7.006 -1.147 0.192
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
SBC O24 n/a S22 START
SBC S22 O24 C6 .
SBC O23 S22 . .
SBC N25 S22 H251 .
SBC H252 N25 . .
SBC H251 N25 . .
SBC C6 S22 C5 .
SBC C1 C6 H1 .
SBC H1 C1 . .
SBC C5 C6 C4 .
SBC H5 C5 . .
SBC C4 C5 C3 .
SBC H4 C4 . .
SBC C3 C4 N7 .
SBC C2 C3 H2 .
SBC H2 C2 . .
SBC N7 C3 N11 .
SBC N11 N7 C10 .
SBC C10 N11 C9 .
SBC C19 C10 N20 .
SBC O21 C19 . .
SBC N20 C19 H201 .
SBC H202 N20 . .
SBC H201 N20 . .
SBC C9 C10 C13 .
SBC C13 C9 C14 .
SBC H13 C13 . .
SBC C14 C13 C15 .
SBC H14 C14 . .
SBC C15 C14 N17 .
SBC N17 C15 N18 .
SBC H17 N17 . .
SBC N18 N17 C16 .
SBC C16 N18 C12 .
SBC H16 C16 . .
SBC C12 C16 C8 .
SBC C8 C12 . END
SBC C1 C2 . ADD
SBC N7 C8 . ADD
SBC C8 C9 . ADD
SBC C12 C15 . 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
SBC C1 C2 double 1.390 0.020
SBC C1 C6 single 1.390 0.020
SBC H1 C1 single 1.083 0.020
SBC C2 C3 single 1.390 0.020
SBC H2 C2 single 1.083 0.020
SBC C3 C4 double 1.390 0.020
SBC N7 C3 single 1.337 0.020
SBC C4 C5 single 1.390 0.020
SBC H4 C4 single 1.083 0.020
SBC C5 C6 double 1.390 0.020
SBC H5 C5 single 1.083 0.020
SBC C6 S22 single 1.595 0.020
SBC N7 C8 single 1.337 0.020
SBC N11 N7 single 1.402 0.020
SBC C8 C9 double 1.490 0.020
SBC C8 C12 single 1.490 0.020
SBC C9 C10 single 1.490 0.020
SBC C13 C9 single 1.390 0.020
SBC C10 N11 double 1.350 0.020
SBC C19 C10 single 1.490 0.020
SBC C12 C15 double 1.490 0.020
SBC C12 C16 single 1.440 0.020
SBC C14 C13 double 1.390 0.020
SBC H13 C13 single 1.083 0.020
SBC C15 C14 single 1.390 0.020
SBC H14 C14 single 1.083 0.020
SBC N17 C15 single 1.340 0.020
SBC C16 N18 double 1.350 0.020
SBC H16 C16 single 1.083 0.020
SBC N18 N17 single 1.402 0.020
SBC H17 N17 single 1.040 0.020
SBC N20 C19 single 1.332 0.020
SBC O21 C19 double 1.220 0.020
SBC H201 N20 single 1.010 0.020
SBC H202 N20 single 1.010 0.020
SBC O23 S22 double 1.436 0.020
SBC S22 O24 double 1.436 0.020
SBC N25 S22 single 1.600 0.020
SBC H251 N25 single 1.010 0.020
SBC H252 N25 single 1.010 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
SBC O24 S22 O23 109.500 3.000
SBC O24 S22 N25 109.500 3.000
SBC O24 S22 C6 109.500 3.000
SBC O23 S22 N25 109.500 3.000
SBC O23 S22 C6 109.500 3.000
SBC N25 S22 C6 109.500 3.000
SBC S22 N25 H252 120.000 3.000
SBC S22 N25 H251 120.000 3.000
SBC H252 N25 H251 120.000 3.000
SBC S22 C6 C1 120.000 3.000
SBC S22 C6 C5 120.000 3.000
SBC C1 C6 C5 120.000 3.000
SBC C6 C1 H1 120.000 3.000
SBC C6 C1 C2 120.000 3.000
SBC H1 C1 C2 120.000 3.000
SBC C6 C5 H5 120.000 3.000
SBC C6 C5 C4 120.000 3.000
SBC H5 C5 C4 120.000 3.000
SBC C5 C4 H4 120.000 3.000
SBC C5 C4 C3 120.000 3.000
SBC H4 C4 C3 120.000 3.000
SBC C4 C3 C2 120.000 3.000
SBC C4 C3 N7 132.000 3.000
SBC C2 C3 N7 132.000 3.000
SBC C3 C2 H2 120.000 3.000
SBC C3 C2 C1 120.000 3.000
SBC H2 C2 C1 120.000 3.000
SBC C3 N7 N11 108.000 3.000
SBC C3 N7 C8 108.000 3.000
SBC N11 N7 C8 108.000 3.000
SBC N7 N11 C10 108.000 3.000
SBC N11 C10 C19 126.000 3.000
SBC N11 C10 C9 108.000 3.000
SBC C19 C10 C9 108.000 3.000
SBC C10 C19 O21 120.500 3.000
SBC C10 C19 N20 120.000 3.000
SBC O21 C19 N20 123.000 3.000
SBC C19 N20 H202 120.000 3.000
SBC C19 N20 H201 120.000 3.000
SBC H202 N20 H201 120.000 3.000
SBC C10 C9 C13 126.000 3.000
SBC C10 C9 C8 108.000 3.000
SBC C13 C9 C8 120.000 3.000
SBC C9 C13 H13 120.000 3.000
SBC C9 C13 C14 120.000 3.000
SBC H13 C13 C14 120.000 3.000
SBC C13 C14 H14 120.000 3.000
SBC C13 C14 C15 120.000 3.000
SBC H14 C14 C15 120.000 3.000
SBC C14 C15 N17 132.000 3.000
SBC C14 C15 C12 120.000 3.000
SBC N17 C15 C12 108.000 3.000
SBC C15 N17 H17 126.000 3.000
SBC C15 N17 N18 108.000 3.000
SBC H17 N17 N18 108.000 3.000
SBC N17 N18 C16 108.000 3.000
SBC N18 C16 H16 126.000 3.000
SBC N18 C16 C12 108.000 3.000
SBC H16 C16 C12 108.000 3.000
SBC C16 C12 C8 120.000 3.000
SBC C16 C12 C15 120.000 3.000
SBC C8 C12 C15 120.000 3.000
SBC C12 C8 N7 108.000 3.000
SBC C12 C8 C9 120.000 3.000
SBC N7 C8 C9 108.000 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
SBC var_1 O24 S22 N25 H251 -112.598 20.000 1
SBC var_2 O24 S22 C6 C5 -157.421 20.000 1
SBC CONST_1 S22 C6 C1 C2 180.000 0.000 0
SBC CONST_2 C6 C1 C2 C3 0.000 0.000 0
SBC CONST_3 S22 C6 C5 C4 180.000 0.000 0
SBC CONST_4 C6 C5 C4 C3 0.000 0.000 0
SBC CONST_5 C5 C4 C3 N7 180.000 0.000 0
SBC CONST_6 C4 C3 C2 C1 0.000 0.000 0
SBC var_3 C4 C3 N7 N11 -39.976 20.000 1
SBC CONST_7 C3 N7 C8 C12 0.000 0.000 0
SBC CONST_8 C3 N7 N11 C10 180.000 0.000 0
SBC CONST_9 N7 N11 C10 C9 0.000 0.000 0
SBC var_4 N11 C10 C19 N20 0.030 20.000 1
SBC CONST_10 C10 C19 N20 H201 180.000 0.000 0
SBC CONST_11 N11 C10 C9 C13 180.000 0.000 0
SBC CONST_12 C10 C9 C13 C14 180.000 0.000 0
SBC CONST_13 C9 C13 C14 C15 0.000 0.000 0
SBC CONST_14 C13 C14 C15 N17 180.000 0.000 0
SBC CONST_15 C14 C15 N17 N18 180.000 0.000 0
SBC CONST_16 C15 N17 N18 C16 0.000 0.000 0
SBC CONST_17 N17 N18 C16 C12 0.000 0.000 0
SBC CONST_18 N18 C16 C12 C8 180.000 0.000 0
SBC CONST_19 C16 C12 C15 C14 180.000 0.000 0
SBC CONST_20 C16 C12 C8 N7 0.000 0.000 0
SBC CONST_21 C12 C8 C9 C10 180.000 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
SBC chir_01 S22 C6 O23 O24 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
SBC plan-1 C1 0.020
SBC plan-1 C2 0.020
SBC plan-1 C6 0.020
SBC plan-1 H1 0.020
SBC plan-1 C3 0.020
SBC plan-1 C4 0.020
SBC plan-1 C5 0.020
SBC plan-1 H2 0.020
SBC plan-1 N7 0.020
SBC plan-1 H4 0.020
SBC plan-1 H5 0.020
SBC plan-1 S22 0.020
SBC plan-2 N7 0.020
SBC plan-2 C3 0.020
SBC plan-2 C8 0.020
SBC plan-2 N11 0.020
SBC plan-2 C10 0.020
SBC plan-2 C9 0.020
SBC plan-2 C12 0.020
SBC plan-2 C13 0.020
SBC plan-2 C14 0.020
SBC plan-2 C19 0.020
SBC plan-2 C15 0.020
SBC plan-2 C16 0.020
SBC plan-2 N17 0.020
SBC plan-2 N18 0.020
SBC plan-2 H13 0.020
SBC plan-2 H14 0.020
SBC plan-2 H16 0.020
SBC plan-2 H17 0.020
SBC plan-3 C19 0.020
SBC plan-3 C10 0.020
SBC plan-3 N20 0.020
SBC plan-3 O21 0.020
SBC plan-3 H202 0.020
SBC plan-3 H201 0.020
SBC plan-4 N20 0.020
SBC plan-4 C19 0.020
SBC plan-4 H201 0.020
SBC plan-4 H202 0.020
SBC plan-5 N25 0.020
SBC plan-5 S22 0.020
SBC plan-5 H251 0.020
SBC plan-5 H252 0.020
# ------------------------------------------------------
|
