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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
DBD DBD '"7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-' non-polymer 43 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBD
#
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
DBD O31 O OS 0.000 0.000 0.000 0.000
DBD S24 S ST 0.000 -0.769 0.855 -0.834
DBD O30 O OS 0.000 -0.711 2.274 -0.874
DBD C23 C CR56 0.000 -0.548 0.286 -2.497
DBD C29 C CR16 0.000 0.492 0.271 -3.381
DBD H29 H H 0.000 1.454 0.681 -3.097
DBD C28 C CR16 0.000 0.311 -0.270 -4.645
DBD H28 H H 0.000 1.130 -0.286 -5.354
DBD C27 C CR16 0.000 -0.923 -0.788 -4.992
DBD H27 H H 0.000 -1.065 -1.211 -5.979
DBD C26 C CR16 0.000 -1.974 -0.775 -4.103
DBD H26 H H 0.000 -2.934 -1.181 -4.397
DBD C22 C CR56 0.000 -1.807 -0.237 -2.818
DBD N25 N NRD5 0.000 -2.375 0.442 -0.602
DBD C21 C CR5 0.000 -2.761 -0.102 -1.708
DBD O20 O O2 0.000 -4.030 -0.549 -1.841
DBD C19 C CH2 0.000 -4.694 -0.281 -0.604
DBD H191 H H 0.000 -4.679 0.793 -0.409
DBD H192 H H 0.000 -4.180 -0.805 0.205
DBD C2 C CH1 0.000 -6.144 -0.766 -0.687
DBD H2 H H 0.000 -6.161 -1.846 -0.891
DBD C3 C CR5 0.000 -6.841 -0.487 0.604
DBD S7 S S2 0.000 -6.264 -0.678 2.262
DBD C8 C CR5 0.000 -7.670 -0.132 3.115
DBD N13 N NH1 0.000 -7.864 -0.036 4.481
DBD H13 H H 0.000 -8.744 0.302 4.843
DBD C14 C C 0.000 -6.879 -0.393 5.328
DBD O18 O O 0.000 -5.822 -0.800 4.892
DBD C15 C C 0.000 -7.088 -0.289 6.802
DBD O17 O OC -0.500 -6.173 -0.621 7.589
DBD O16 O OC -0.500 -8.178 0.129 7.252
DBD C9 C CR5 0.000 -8.562 0.179 2.092
DBD C10 C C 0.000 -9.905 0.685 2.379
DBD O12 O OC -0.500 -10.100 1.916 2.487
DBD O11 O OC -0.500 -10.859 -0.113 2.517
DBD C4 C CR5 0.000 -8.103 -0.011 0.733
DBD C5 C CH2 0.000 -8.912 0.268 -0.529
DBD H51 H H 0.000 -8.952 1.341 -0.730
DBD H52 H H 0.000 -9.928 -0.120 -0.427
DBD C6 C CH2 0.000 -8.204 -0.445 -1.687
DBD H62 H H 0.000 -8.691 -0.169 -2.625
DBD H61 H H 0.000 -8.282 -1.524 -1.541
DBD O1 O O2 0.000 -6.829 -0.068 -1.735
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
DBD O31 n/a S24 START
DBD S24 O31 N25 .
DBD O30 S24 . .
DBD C23 S24 C29 .
DBD C29 C23 C28 .
DBD H29 C29 . .
DBD C28 C29 C27 .
DBD H28 C28 . .
DBD C27 C28 C26 .
DBD H27 C27 . .
DBD C26 C27 C22 .
DBD H26 C26 . .
DBD C22 C26 . .
DBD N25 S24 C21 .
DBD C21 N25 O20 .
DBD O20 C21 C19 .
DBD C19 O20 C2 .
DBD H191 C19 . .
DBD H192 C19 . .
DBD C2 C19 C3 .
DBD H2 C2 . .
DBD C3 C2 S7 .
DBD S7 C3 C8 .
DBD C8 S7 C9 .
DBD N13 C8 C14 .
DBD H13 N13 . .
DBD C14 N13 C15 .
DBD O18 C14 . .
DBD C15 C14 O16 .
DBD O17 C15 . .
DBD O16 C15 . .
DBD C9 C8 C4 .
DBD C10 C9 O11 .
DBD O12 C10 . .
DBD O11 C10 . .
DBD C4 C9 C5 .
DBD C5 C4 C6 .
DBD H51 C5 . .
DBD H52 C5 . .
DBD C6 C5 O1 .
DBD H62 C6 . .
DBD H61 C6 . .
DBD O1 C6 . END
DBD O1 C2 . ADD
DBD C3 C4 . ADD
DBD C21 C22 . ADD
DBD C22 C23 . 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
DBD O1 C2 single 1.426 0.020
DBD O1 C6 single 1.426 0.020
DBD C3 C2 single 1.480 0.020
DBD C2 C19 single 1.524 0.020
DBD H2 C2 single 1.099 0.020
DBD C3 C4 double 1.490 0.020
DBD S7 C3 single 1.745 0.020
DBD C5 C4 single 1.510 0.020
DBD C4 C9 single 1.490 0.020
DBD C6 C5 single 1.524 0.020
DBD H51 C5 single 1.092 0.020
DBD H52 C5 single 1.092 0.020
DBD H61 C6 single 1.092 0.020
DBD H62 C6 single 1.092 0.020
DBD C8 S7 single 1.745 0.020
DBD C9 C8 double 1.490 0.020
DBD N13 C8 single 1.350 0.020
DBD C10 C9 single 1.490 0.020
DBD O11 C10 deloc 1.250 0.020
DBD O12 C10 deloc 1.250 0.020
DBD C14 N13 single 1.330 0.020
DBD H13 N13 single 1.010 0.020
DBD C15 C14 single 1.460 0.020
DBD O18 C14 double 1.220 0.020
DBD O16 C15 deloc 1.250 0.020
DBD O17 C15 deloc 1.250 0.020
DBD C19 O20 single 1.426 0.020
DBD H191 C19 single 1.092 0.020
DBD H192 C19 single 1.092 0.020
DBD O20 C21 single 1.370 0.020
DBD C21 C22 single 1.490 0.020
DBD C21 N25 double 1.350 0.020
DBD C22 C23 double 1.490 0.020
DBD C22 C26 single 1.390 0.020
DBD C23 S24 single 1.595 0.020
DBD C29 C23 single 1.390 0.020
DBD N25 S24 single 1.602 0.020
DBD O30 S24 double 1.436 0.020
DBD S24 O31 double 1.436 0.020
DBD C26 C27 double 1.390 0.020
DBD H26 C26 single 1.083 0.020
DBD C27 C28 single 1.390 0.020
DBD H27 C27 single 1.083 0.020
DBD C28 C29 double 1.390 0.020
DBD H28 C28 single 1.083 0.020
DBD H29 C29 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
DBD O31 S24 O30 109.500 3.000
DBD O31 S24 C23 109.500 3.000
DBD O31 S24 N25 109.500 3.000
DBD O30 S24 C23 109.500 3.000
DBD O30 S24 N25 109.500 3.000
DBD C23 S24 N25 109.500 3.000
DBD S24 C23 C29 120.000 3.000
DBD S24 C23 C22 120.000 3.000
DBD C29 C23 C22 120.000 3.000
DBD C23 C29 H29 120.000 3.000
DBD C23 C29 C28 120.000 3.000
DBD H29 C29 C28 120.000 3.000
DBD C29 C28 H28 120.000 3.000
DBD C29 C28 C27 120.000 3.000
DBD H28 C28 C27 120.000 3.000
DBD C28 C27 H27 120.000 3.000
DBD C28 C27 C26 120.000 3.000
DBD H27 C27 C26 120.000 3.000
DBD C27 C26 H26 120.000 3.000
DBD C27 C26 C22 120.000 3.000
DBD H26 C26 C22 120.000 3.000
DBD C26 C22 C21 126.000 3.000
DBD C26 C22 C23 120.000 3.000
DBD C21 C22 C23 108.000 3.000
DBD S24 N25 C21 108.000 3.000
DBD N25 C21 O20 108.000 3.000
DBD N25 C21 C22 108.000 3.000
DBD O20 C21 C22 108.000 3.000
DBD C21 O20 C19 120.000 3.000
DBD O20 C19 H191 109.470 3.000
DBD O20 C19 H192 109.470 3.000
DBD O20 C19 C2 109.470 3.000
DBD H191 C19 H192 107.900 3.000
DBD H191 C19 C2 109.470 3.000
DBD H192 C19 C2 109.470 3.000
DBD C19 C2 H2 108.340 3.000
DBD C19 C2 C3 109.470 3.000
DBD C19 C2 O1 109.470 3.000
DBD H2 C2 C3 109.470 3.000
DBD H2 C2 O1 109.470 3.000
DBD C3 C2 O1 109.500 3.000
DBD C2 C3 S7 108.000 3.000
DBD C2 C3 C4 126.000 3.000
DBD S7 C3 C4 108.000 3.000
DBD C3 S7 C8 99.358 3.000
DBD S7 C8 N13 108.000 3.000
DBD S7 C8 C9 108.000 3.000
DBD N13 C8 C9 108.000 3.000
DBD C8 N13 H13 120.000 3.000
DBD C8 N13 C14 120.000 3.000
DBD H13 N13 C14 120.000 3.000
DBD N13 C14 O18 123.000 3.000
DBD N13 C14 C15 120.000 3.000
DBD O18 C14 C15 120.500 3.000
DBD C14 C15 O17 120.000 3.000
DBD C14 C15 O16 120.000 3.000
DBD O17 C15 O16 123.000 3.000
DBD C8 C9 C10 117.000 3.000
DBD C8 C9 C4 108.000 3.000
DBD C10 C9 C4 117.000 3.000
DBD C9 C10 O12 120.000 3.000
DBD C9 C10 O11 120.000 3.000
DBD O12 C10 O11 123.000 3.000
DBD C9 C4 C5 126.000 3.000
DBD C9 C4 C3 108.000 3.000
DBD C5 C4 C3 126.000 3.000
DBD C4 C5 H51 109.470 3.000
DBD C4 C5 H52 109.470 3.000
DBD C4 C5 C6 109.470 3.000
DBD H51 C5 H52 107.900 3.000
DBD H51 C5 C6 109.470 3.000
DBD H52 C5 C6 109.470 3.000
DBD C5 C6 H62 109.470 3.000
DBD C5 C6 H61 109.470 3.000
DBD C5 C6 O1 109.470 3.000
DBD H62 C6 H61 107.900 3.000
DBD H62 C6 O1 109.470 3.000
DBD H61 C6 O1 109.470 3.000
DBD C6 O1 C2 111.800 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
DBD var_1 O31 S24 C23 C29 -60.000 20.000 1
DBD CONST_1 S24 C23 C29 C28 180.000 0.000 0
DBD CONST_2 C23 C29 C28 C27 0.000 0.000 0
DBD CONST_3 C29 C28 C27 C26 0.000 0.000 0
DBD CONST_4 C28 C27 C26 C22 0.000 0.000 0
DBD CONST_5 C27 C26 C22 C21 180.000 0.000 0
DBD CONST_6 C26 C22 C23 S24 180.000 0.000 0
DBD CONST_7 O31 S24 N25 C21 -120.000 0.000 0
DBD CONST_8 S24 N25 C21 O20 180.000 0.000 0
DBD CONST_9 N25 C21 C22 C26 180.000 0.000 0
DBD var_2 N25 C21 O20 C19 0.029 20.000 1
DBD var_3 C21 O20 C19 C2 -179.982 20.000 1
DBD var_4 O20 C19 C2 C3 -179.977 20.000 3
DBD var_5 C19 C2 C3 S7 -30.000 20.000 1
DBD CONST_10 C2 C3 C4 C9 180.000 0.000 0
DBD CONST_11 C2 C3 S7 C8 180.000 0.000 0
DBD CONST_12 C3 S7 C8 C9 0.000 0.000 0
DBD var_6 S7 C8 N13 C14 0.031 20.000 1
DBD CONST_13 C8 N13 C14 C15 180.000 0.000 0
DBD var_7 N13 C14 C15 O16 0.004 20.000 1
DBD CONST_14 S7 C8 C9 C4 0.000 0.000 0
DBD var_8 C8 C9 C10 O11 -90.277 20.000 1
DBD CONST_15 C8 C9 C4 C5 180.000 0.000 0
DBD var_9 C9 C4 C5 C6 -150.000 20.000 2
DBD var_10 C4 C5 C6 O1 -60.000 20.000 3
DBD var_11 C5 C6 O1 C2 90.000 20.000 1
DBD var_12 C6 O1 C2 C19 180.000 20.000 1
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
DBD chir_01 C2 O1 C3 C19 positiv
DBD chir_02 S24 C23 N25 O30 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
DBD plan-1 C3 0.020
DBD plan-1 C2 0.020
DBD plan-1 C4 0.020
DBD plan-1 S7 0.020
DBD plan-1 C8 0.020
DBD plan-1 C9 0.020
DBD plan-1 C5 0.020
DBD plan-1 N13 0.020
DBD plan-1 C10 0.020
DBD plan-1 H13 0.020
DBD plan-2 C10 0.020
DBD plan-2 C9 0.020
DBD plan-2 O11 0.020
DBD plan-2 O12 0.020
DBD plan-3 N13 0.020
DBD plan-3 C8 0.020
DBD plan-3 C14 0.020
DBD plan-3 H13 0.020
DBD plan-4 C14 0.020
DBD plan-4 N13 0.020
DBD plan-4 C15 0.020
DBD plan-4 O18 0.020
DBD plan-4 H13 0.020
DBD plan-5 C15 0.020
DBD plan-5 C14 0.020
DBD plan-5 O16 0.020
DBD plan-5 O17 0.020
DBD plan-6 C21 0.020
DBD plan-6 O20 0.020
DBD plan-6 C22 0.020
DBD plan-6 N25 0.020
DBD plan-6 S24 0.020
DBD plan-6 C23 0.020
DBD plan-6 C26 0.020
DBD plan-6 C27 0.020
DBD plan-6 C28 0.020
DBD plan-6 C29 0.020
DBD plan-6 H26 0.020
DBD plan-6 H27 0.020
DBD plan-6 H28 0.020
DBD plan-6 H29 0.020
# ------------------------------------------------------
|
