# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:34:09 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C(=O)Nc2ccc(cc2C1=O)[S](=O)(=O)c3ccccc3
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QID  QID  3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione  ligand  32  22  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QID
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QID  C01   C  CR6   0  -0.181   0.5474  -0.7318  -0.4781
 QID  C02   C  CR16  0  -0.202   0.3111  -1.6947   0.5075
 QID  C03   C  CR16  0  -0.312  -0.9266  -1.7863   1.0960
 QID  C04   C  CR66  0   0.462  -1.9479  -0.9193   0.6941
 QID  C05   C  CR66  0  -0.131  -1.7089   0.0305  -0.2983
 QID  C06   C  CR16  0  -0.277  -0.4510   0.1247  -0.8861
 QID  C07   C  CR6   0   0.594  -2.7841   0.9281  -0.7253
 QID  N08   N  NR16  0  -0.766  -3.1869  -0.9967   1.2651
 QID  N09   N  NR6   0  -0.315  -3.9838   0.7180  -0.0640
 QID  O10   O  O     0  -0.412  -2.6726   1.7779  -1.5768
 QID  C11   C  CR6   0   0.684  -4.2510  -0.2074   0.9410
 QID  O12   O  O     0  -0.442  -5.3329  -0.2994   1.4654
 QID  O13   O  OH1   0  -0.511  -4.9934   1.5696  -0.3515
 QID  S14   S  S     0   1.223   2.1540  -0.6311  -1.2148
 QID  C15   C  CR6   0  -0.169   3.1282   0.1850   0.0204
 QID  O16   O  OS    0  -0.647   2.6614  -1.9904  -1.3664
 QID  O17   O  OS    0  -0.646   2.0573   0.2418  -2.3796
 QID  C18   C  CR16  0  -0.243   3.9388  -0.5697   0.8568
 QID  C19   C  CR16  0  -0.239   4.6859   0.0802   1.8290
 QID  C20   C  CR16  0  -0.234   4.6173   1.4609   1.9542
 QID  C21   C  CR16  0  -0.241   3.8036   2.2032   1.1062
 QID  C22   C  CR16  0  -0.222   3.0536   1.5683   0.1295
 QID  H02   H  HCR6  0   0.299   1.0929  -2.3755   0.8175
 QID  H03   H  HCR6  0   0.303  -1.1126  -2.5288   1.8602
 QID  H06   H  HCR6  0   0.296  -0.2806   0.8660  -1.6555
 QID  HN08  H  HNR6  0   0.442  -3.3514  -1.6832   1.9890
 QID  HO13  H  HOH1  0   0.491  -5.5092   1.1618  -1.0631
 QID  H18   H  HCR6  0   0.285   3.9965  -1.6449   0.7571
 QID  H19   H  HCR6  0   0.276   5.3226  -0.4965   2.4859
 QID  H20   H  HCR6  0   0.275   5.1995   1.9628   2.7155
 QID  H21   H  HCR6  0   0.276   3.7544   3.2792   1.2039
 QID  H22   H  HCR6  0   0.286   2.4245   2.1492  -0.5319

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
_chem_comp_bond.value_dist_neutron
 QID  C02  C01   aromatic  1.398  0.020  1.398
 QID  C01  C06   aromatic  1.377  0.020  1.377
 QID  C01  S14   single    1.770  0.020  1.770
 QID  C03  C02   aromatic  1.374  0.020  1.374
 QID  C02  H02   single    0.930  0.020  1.080
 QID  C03  C04   aromatic  1.399  0.020  1.399
 QID  C03  H03   single    0.930  0.020  1.080
 QID  N08  C04   single    1.366  0.020  1.366
 QID  C04  C05   aromatic  1.394  0.020  1.394
 QID  C05  C07   single    1.464  0.020  1.464
 QID  C05  C06   aromatic  1.392  0.020  1.392
 QID  C06  H06   single    0.930  0.020  1.080
 QID  N09  C07   single    1.386  0.020  1.386
 QID  C07  O10   double    1.208  0.020  1.208
 QID  N08  C11   single    1.364  0.020  1.364
 QID  N08  HN08  single    0.860  0.020  1.020
 QID  C11  N09   single    1.392  0.020  1.392
 QID  N09  O13   single    1.352  0.020  1.352
 QID  O12  C11   double    1.206  0.020  1.206
 QID  O13  HO13  single    0.850  0.020  0.980
 QID  C15  S14   single    1.772  0.020  1.772
 QID  S14  O17   double    1.459  0.020  1.459
 QID  S14  O16   double    1.459  0.020  1.459
 QID  C22  C15   aromatic  1.390  0.020  1.390
 QID  C15  C18   aromatic  1.388  0.020  1.388
 QID  C19  C18   aromatic  1.388  0.020  1.388
 QID  C18  H18   single    0.930  0.020  1.080
 QID  C20  C19   aromatic  1.388  0.020  1.388
 QID  C19  H19   single    0.930  0.020  1.080
 QID  C21  C20   aromatic  1.390  0.020  1.390
 QID  C20  H20   single    0.930  0.020  1.080
 QID  C21  C22   aromatic  1.385  0.020  1.385
 QID  C21  H21   single    0.930  0.020  1.080
 QID  C22  H22   single    0.930  0.020  1.080

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
 QID  S14   C01  C06  119.95  3.000
 QID  S14   C01  C02  119.07  3.000
 QID  C06   C01  C02  120.98  3.000
 QID  H02   C02  C03  119.10  3.000
 QID  H02   C02  C01  120.88  3.000
 QID  C03   C02  C01  120.02  3.000
 QID  H03   C03  C04  120.19  3.000
 QID  H03   C03  C02  120.23  3.000
 QID  C04   C03  C02  119.57  3.000
 QID  N08   C04  C05  119.44  3.000
 QID  C05   C04  C03  120.11  3.000
 QID  N08   C04  C03  120.46  3.000
 QID  C07   C05  C06  119.94  3.000
 QID  C06   C05  C04  120.11  3.000
 QID  C07   C05  C04  119.95  3.000
 QID  H06   C06  C05  119.28  3.000
 QID  H06   C06  C01  121.51  3.000
 QID  C05   C06  C01  119.21  3.000
 QID  O10   C07  N09  121.52  3.000
 QID  O10   C07  C05  124.68  3.000
 QID  N09   C07  C05  113.80  3.000
 QID  HN08  N08  C11  115.85  3.000
 QID  HN08  N08  C04  119.02  3.000
 QID  C11   N08  C04  125.12  3.000
 QID  O13   N09  C11  115.41  3.000
 QID  O13   N09  C07  116.71  3.000
 QID  C11   N09  C07  127.70  3.000
 QID  O12   C11  N09  122.47  3.000
 QID  O12   C11  N08  123.54  3.000
 QID  N09   C11  N08  113.98  3.000
 QID  HO13  O13  N09  106.78  3.000
 QID  O17   S14  O16  119.85  3.000
 QID  O16   S14  C15  108.08  3.000
 QID  O17   S14  C15  108.51  3.000
 QID  O16   S14  C01  107.81  3.000
 QID  O17   S14  C01  107.82  3.000
 QID  C15   S14  C01  103.59  3.000
 QID  C22   C15  C18  121.69  3.000
 QID  C18   C15  S14  119.39  3.000
 QID  C22   C15  S14  118.92  3.000
 QID  H18   C18  C19  120.10  3.000
 QID  H18   C18  C15  121.08  3.000
 QID  C19   C18  C15  118.82  3.000
 QID  H19   C19  C20  120.32  3.000
 QID  H19   C19  C18  119.52  3.000
 QID  C20   C19  C18  120.16  3.000
 QID  H20   C20  C21  119.77  3.000
 QID  H20   C20  C19  119.89  3.000
 QID  C21   C20  C19  120.34  3.000
 QID  H21   C21  C22  119.67  3.000
 QID  H21   C21  C20  120.19  3.000
 QID  C22   C21  C20  120.15  3.000
 QID  H22   C22  C21  119.98  3.000
 QID  H22   C22  C15  121.18  3.000
 QID  C21   C22  C15  118.84  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
 QID  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 QID  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 QID  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 QID  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 QID  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 QID  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 QID  CONST_07  C20   C21  C22  C15    0.00   0.0  0
 QID  CONST_08  C20   C19  C18  C15    0.00   0.0  0
 QID  CONST_09  C21   C22  C15  C18    0.00   0.0  0
 QID  CONST_10  C21   C20  C19  C18    0.00   0.0  0
 QID  CONST_11  C22   C15  C18  C19    0.00   0.0  0
 QID  CONST_12  C22   C21  C20  C19    0.00   0.0  0
 QID  CONST_13  N09   C11  N08  C04    0.00   0.0  0
 QID  CONST_14  C11   N09  C07  C05    0.00   0.0  0
 QID  CONST_15  N08   C11  N09  C07    0.00   0.0  0
 QID  CONST_16  S14   C01  C02  C03  180.00   0.0  0
 QID  CONST_17  S14   C01  C06  C05  180.00   0.0  0
 QID  CONST_18  C21   C22  C15  S14  180.00   0.0  0
 QID  CONST_19  C19   C18  C15  S14  180.00   0.0  0
 QID  CONST_20  O12   C11  N08  C04  180.00   0.0  0
 QID  CONST_21  O13   N09  C07  C05  180.00   0.0  0
 QID  CONST_22  O12   C11  N09  C07  180.00   0.0  0
 QID  CONST_23  O13   N09  C11  N08  180.00   0.0  0
 QID  CONST_24  C11   N09  C07  O10  180.00   0.0  0
 QID  CONST_25  H03   C03  C02  C01  180.00   0.0  0
 QID  CONST_26  H06   C06  C01  C02  180.00   0.0  0
 QID  CONST_27  H02   C02  C03  C04  180.00   0.0  0
 QID  CONST_28  H21   C21  C22  C15  180.00   0.0  0
 QID  CONST_29  H19   C19  C18  C15  180.00   0.0  0
 QID  CONST_30  H22   C22  C15  C18  180.00   0.0  0
 QID  CONST_31  H20   C20  C19  C18  180.00   0.0  0
 QID  CONST_32  H18   C18  C19  C20  180.00   0.0  0
 QID  CONST_33  HN08  N08  C11  N09  180.00   0.0  0
 QID  CONST_34  O13   N09  C07  O10    0.00   0.0  0
 QID  CONST_35  O13   N09  C11  O12    0.00   0.0  0
 QID  Var_01    C22   C15  S14  C01  -80.64  30.0  1
 QID  Var_02    C15   S14  C01  C02  -76.70  30.0  2

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
 QID  plan-1  S14   0.020
 QID  plan-1  C15   0.020
 QID  plan-1  C18   0.020
 QID  plan-1  C19   0.020
 QID  plan-1  C20   0.020
 QID  plan-1  C21   0.020
 QID  plan-1  C22   0.020
 QID  plan-1  H18   0.020
 QID  plan-1  H19   0.020
 QID  plan-1  H20   0.020
 QID  plan-1  H21   0.020
 QID  plan-1  H22   0.020
 QID  plan-2  C01   0.020
 QID  plan-2  C02   0.020
 QID  plan-2  C03   0.020
 QID  plan-2  C04   0.020
 QID  plan-2  C05   0.020
 QID  plan-2  C06   0.020
 QID  plan-2  C07   0.020
 QID  plan-2  N08   0.020
 QID  plan-2  N09   0.020
 QID  plan-2  O10   0.020
 QID  plan-2  C11   0.020
 QID  plan-2  O12   0.020
 QID  plan-2  O13   0.020
 QID  plan-2  S14   0.020
 QID  plan-2  H02   0.020
 QID  plan-2  H03   0.020
 QID  plan-2  H06   0.020
 QID  plan-2  HN08  0.020

