# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 22:53:14 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: N-({4-[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)sulfamoyl]phenyl}carbonyl)glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2C(=O)N1
#
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
 BW2  BW2  'N-({4-[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)sulfamoyl]phenyl}carbonyl)glutamic acid'  ligand  53  34  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BW2
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
 BW2  O22   O  OH1   0  -0.591   1.5054   1.6718  -6.5263
 BW2  C22   C  C     0   0.525   0.3438   2.3193  -6.4249
 BW2  O23   O  O     0  -0.425  -0.0588   2.7681  -5.3820
 BW2  C21   C  CH2   0  -0.573  -0.3786   2.4411  -7.7430
 BW2  C20   C  CH2   0  -0.448  -1.8544   2.0617  -7.6362
 BW2  C18   C  CH1   0  -0.223  -2.0845   0.5498  -7.5485
 BW2  N     N  NH1   0  -0.670  -1.2504  -0.0645  -6.5418
 BW2  C17   C  C     0   0.568  -1.5742  -0.0530  -5.2336
 BW2  O17   O  O     0  -0.461  -2.6615   0.3153  -4.8239
 BW2  C11   C  CR6   0  -0.024  -0.4865  -0.4709  -4.2912
 BW2  C12   C  CR16  0  -0.252  -0.5987  -0.0685  -2.9621
 BW2  C13   C  CR16  0  -0.221   0.4079  -0.3468  -2.0563
 BW2  C14   C  CR6   0  -0.203   1.5327  -1.0361  -2.4895
 BW2  C15   C  CR16  0  -0.210   1.6514  -1.4737  -3.7979
 BW2  C16   C  CR16  0  -0.296   0.6321  -1.1935  -4.6944
 BW2  S10   S  S     0   1.364   2.8841  -1.2581  -1.3649
 BW2  O2    O  OS    0  -0.634   3.8672  -2.1031  -2.0155
 BW2  O1    O  OS    0  -0.644   2.3840  -1.6066  -0.0481
 BW2  N9    N  NC1   0  -0.810   3.5405   0.2665  -1.2077
 BW2  C6    C  CR6   0   0.271   3.7546   1.0395  -2.3769
 BW2  C5    C  CR16  0  -0.306   3.0023   2.1711  -2.6069
 BW2  C4A   C  CR66  0  -0.160   3.2279   2.9435  -3.7471
 BW2  C8A   C  CR66  0   0.243   4.1924   2.5682  -4.6997
 BW2  N1    N  N     0  -0.511   4.4253   3.2720  -5.8431
 BW2  C2    C  CR6   0   0.666   3.7166   4.3438  -6.0425
 BW2  N2    N  NH2   0  -0.830   3.8990   5.0852  -7.1397
 BW2  N3    N  NR16  0  -0.721   2.7743   4.7922  -5.1546
 BW2  C4    C  CR6   0   0.569   2.4745   4.1732  -3.9611
 BW2  O4    O  OC    0  -0.445   1.6659   4.6509  -3.1898
 BW2  C8    C  CR16  0  -0.325   4.9430   1.4055  -4.4442
 BW2  C7    C  CR16  0  -0.244   4.7410   0.6675  -3.3026
 BW2  C19   C  C     0   0.555  -1.9097  -0.1347  -8.8961
 BW2  O19   O  O     0  -0.429  -2.1274   0.4128  -9.9454
 BW2  O20   O  OH1   0  -0.581  -1.5404  -1.3993  -8.7852
 BW2  H22   H  HOH1  0   0.469   1.9223   1.6161  -5.6519
 BW2  H211  H  HCH2  0   0.272   0.1291   1.8684  -8.5204
 BW2  H212  H  HCH2  0   0.305  -0.3094   3.4917  -8.0384
 BW2  H201  H  HCH2  0   0.267  -2.2891   2.5332  -6.7545
 BW2  H202  H  HCH2  0   0.273  -2.3972   2.4557  -8.4938
 BW2  H18   H  HCH1  0   0.329  -3.1311   0.3791  -7.2732
 BW2  HN    H  HNH1  0   0.412  -0.3220  -0.3415  -6.8150
 BW2  H12   H  HCR6  0   0.279  -1.4706   0.4796  -2.6345
 BW2  H13   H  HCR6  0   0.296   0.3118  -0.0156  -1.0308
 BW2  H15   H  HCR6  0   0.296   2.5206  -2.0232  -4.1298
 BW2  H16   H  HCR6  0   0.278   0.7330  -1.5712  -5.7034
 BW2  HN9   H  HNC1  0   0.424   3.0989   0.7767  -0.4494
 BW2  H5    H  HCR6  0   0.276   2.2380   2.4739  -1.9015
 BW2  HN21  H  HNH2  0   0.415   4.5061   4.7327  -7.8596
 BW2  HN22  H  HNH2  0   0.417   3.2774   5.8365  -7.3854
 BW2  HN3   H  HNR6  0   0.428   2.2837   5.6556  -5.3517
 BW2  H8    H  HCR6  0   0.269   5.6990   1.1071  -5.1583
 BW2  H7    H  HCR6  0   0.281   5.3558  -0.2026  -3.1185
 BW2  H20   H  HOH1  0   0.490  -1.4632  -1.8013  -9.6643

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
 BW2  O22  C22   single    1.334  0.020  1.334
 BW2  O22  H22   single    0.850  0.020  0.980
 BW2  C22  O23   double    1.205  0.020  1.205
 BW2  C22  C21   single    1.508  0.020  1.508
 BW2  C21  C20   single    1.528  0.020  1.528
 BW2  C21  H211  single    0.970  0.020  1.090
 BW2  C21  H212  single    0.970  0.020  1.090
 BW2  C20  C18   single    1.532  0.020  1.532
 BW2  C20  H201  single    0.970  0.020  1.090
 BW2  C20  H202  single    0.970  0.020  1.090
 BW2  C18  N     single    1.444  0.020  1.444
 BW2  C18  C19   single    1.522  0.020  1.522
 BW2  C18  H18   single    0.970  0.020  1.090
 BW2  N    C17   single    1.348  0.020  1.348
 BW2  N    HN    single    0.860  0.020  1.020
 BW2  C17  O17   double    1.219  0.020  1.219
 BW2  C17  C11   single    1.499  0.020  1.499
 BW2  C11  C12   aromatic  1.393  0.020  1.393
 BW2  C11  C16   aromatic  1.391  0.020  1.391
 BW2  C12  C13   aromatic  1.382  0.020  1.382
 BW2  C12  H12   single    0.930  0.020  1.080
 BW2  C13  C14   aromatic  1.389  0.020  1.389
 BW2  C13  H13   single    0.930  0.020  1.080
 BW2  C14  C15   aromatic  1.385  0.020  1.385
 BW2  C14  S10   single    1.772  0.020  1.772
 BW2  C15  C16   aromatic  1.386  0.020  1.386
 BW2  C15  H15   single    0.930  0.020  1.080
 BW2  C16  H16   single    0.930  0.020  1.080
 BW2  S10  O2    double    1.450  0.020  1.450
 BW2  S10  O1    double    1.451  0.020  1.451
 BW2  S10  N9    single    1.667  0.020  1.667
 BW2  N9   C6    single    1.418  0.020  1.418
 BW2  N9   HN9   single    0.890  0.020  1.040
 BW2  C6   C5    aromatic  1.378  0.020  1.378
 BW2  C6   C7    aromatic  1.403  0.020  1.403
 BW2  C5   C4A   aromatic  1.396  0.020  1.396
 BW2  C5   H5    single    0.930  0.020  1.080
 BW2  C4A  C8A   aromatic  1.407  0.020  1.407
 BW2  C4A  C4    aromatic  1.458  0.020  1.458
 BW2  C8A  N1    aromatic  1.363  0.020  1.363
 BW2  C8A  C8    aromatic  1.407  0.020  1.407
 BW2  N1   C2    aromatic  1.300  0.020  1.300
 BW2  C2   N2    single    1.337  0.020  1.337
 BW2  C2   N3    aromatic  1.370  0.020  1.370
 BW2  N2   HN21  single    0.860  0.020  1.020
 BW2  N2   HN22  single    0.860  0.020  1.020
 BW2  N3   C4    aromatic  1.377  0.020  1.377
 BW2  N3   HN3   single    0.860  0.020  1.020
 BW2  C4   O4    double    1.215  0.020  1.215
 BW2  C8   C7    aromatic  1.374  0.020  1.374
 BW2  C8   H8    single    0.930  0.020  1.080
 BW2  C7   H7    single    0.930  0.020  1.080
 BW2  C19  O19   double    1.203  0.020  1.203
 BW2  C19  O20   single    1.322  0.020  1.322
 BW2  O20  H20   single    0.850  0.020  0.980

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
 BW2  H22   O22  C22   109.48  3.000
 BW2  C21   C22  O23   124.51  3.000
 BW2  C21   C22  O22   112.95  3.000
 BW2  O23   C22  O22   122.53  3.000
 BW2  H212  C21  H211  106.40  3.000
 BW2  H212  C21  C20   108.58  3.000
 BW2  H211  C21  C20   111.66  3.000
 BW2  H212  C21  C22   106.46  3.000
 BW2  H211  C21  C22   110.95  3.000
 BW2  C20   C21  C22   112.44  3.000
 BW2  H202  C20  H201  106.37  3.000
 BW2  H202  C20  C18   109.11  3.000
 BW2  H201  C20  C18   108.71  3.000
 BW2  H202  C20  C21   109.67  3.000
 BW2  H201  C20  C21   109.53  3.000
 BW2  C18   C20  C21   113.22  3.000
 BW2  H18   C18  C19   105.20  3.000
 BW2  H18   C18  N     108.07  3.000
 BW2  C19   C18  N     111.07  3.000
 BW2  H18   C18  C20   108.16  3.000
 BW2  C19   C18  C20   112.09  3.000
 BW2  N     C18  C20   111.89  3.000
 BW2  HN    N    C17   119.17  3.000
 BW2  HN    N    C18   117.42  3.000
 BW2  C17   N    C18   122.29  3.000
 BW2  C11   C17  O17   121.36  3.000
 BW2  C11   C17  N     115.70  3.000
 BW2  O17   C17  N     122.90  3.000
 BW2  C16   C11  C12   119.42  3.000
 BW2  C16   C11  C17   123.10  3.000
 BW2  C12   C11  C17   117.44  3.000
 BW2  H12   C12  C13   119.40  3.000
 BW2  H12   C12  C11   120.04  3.000
 BW2  C13   C12  C11   120.55  3.000
 BW2  H13   C13  C14   121.30  3.000
 BW2  H13   C13  C12   119.65  3.000
 BW2  C14   C13  C12   119.04  3.000
 BW2  S10   C14  C15   119.65  3.000
 BW2  S10   C14  C13   118.82  3.000
 BW2  C15   C14  C13   121.40  3.000
 BW2  H15   C15  C16   119.72  3.000
 BW2  H15   C15  C14   121.32  3.000
 BW2  C16   C15  C14   118.96  3.000
 BW2  H16   C16  C15   117.64  3.000
 BW2  H16   C16  C11   121.77  3.000
 BW2  C15   C16  C11   120.59  3.000
 BW2  N9    S10  O1    105.65  3.000
 BW2  N9    S10  O2    107.95  3.000
 BW2  O1    S10  O2    120.05  3.000
 BW2  N9    S10  C14   104.21  3.000
 BW2  O1    S10  C14   110.07  3.000
 BW2  O2    S10  C14   107.77  3.000
 BW2  HN9   N9   C6    114.06  3.000
 BW2  HN9   N9   S10   111.02  3.000
 BW2  C6    N9   S10   118.70  3.000
 BW2  C7    C6   C5    119.44  3.000
 BW2  C7    C6   N9    120.38  3.000
 BW2  C5    C6   N9    120.18  3.000
 BW2  H5    C5   C4A   119.43  3.000
 BW2  H5    C5   C6    120.40  3.000
 BW2  C4A   C5   C6    120.17  3.000
 BW2  C4    C4A  C8A   118.68  3.000
 BW2  C4    C4A  C5    120.21  3.000
 BW2  C8A   C4A  C5    121.10  3.000
 BW2  C8    C8A  N1    119.20  3.000
 BW2  C8    C8A  C4A   117.59  3.000
 BW2  N1    C8A  C4A   123.21  3.000
 BW2  C2    N1   C8A   117.47  3.000
 BW2  N3    C2   N2    116.38  3.000
 BW2  N3    C2   N1    123.04  3.000
 BW2  N2    C2   N1    120.58  3.000
 BW2  HN22  N2   HN21  117.40  3.000
 BW2  HN22  N2   C2    122.05  3.000
 BW2  HN21  N2   C2    118.40  3.000
 BW2  HN3   N3   C4    116.51  3.000
 BW2  HN3   N3   C2    119.09  3.000
 BW2  C4    N3   C2    124.34  3.000
 BW2  O4    C4   N3    121.21  3.000
 BW2  O4    C4   C4A   125.60  3.000
 BW2  N3    C4   C4A   113.19  3.000
 BW2  H8    C8   C7    120.19  3.000
 BW2  H8    C8   C8A   118.74  3.000
 BW2  C7    C8   C8A   121.07  3.000
 BW2  H7    C7   C8    119.34  3.000
 BW2  H7    C7   C6    120.06  3.000
 BW2  C8    C7   C6    120.60  3.000
 BW2  O20   C19  O19   123.98  3.000
 BW2  O20   C19  C18   112.84  3.000
 BW2  O19   C19  C18   123.14  3.000
 BW2  H20   O20  C19   110.04  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
 BW2  CONST_01  C14   C13  C12  C11    0.00   0.0  0
 BW2  CONST_02  C14   C15  C16  C11    0.00   0.0  0
 BW2  CONST_03  C15   C16  C11  C12    0.00   0.0  0
 BW2  CONST_04  C15   C14  C13  C12    0.00   0.0  0
 BW2  CONST_05  C16   C11  C12  C13    0.00   0.0  0
 BW2  CONST_06  C16   C15  C14  C13    0.00   0.0  0
 BW2  CONST_07  C8A   C4A  C5   C6     0.00   0.0  0
 BW2  CONST_08  C4    C4A  C5   C6   180.00   0.0  0
 BW2  CONST_09  C8A   C8   C7   C6     0.00   0.0  0
 BW2  CONST_10  C8    C7   C6   C5     0.00   0.0  0
 BW2  CONST_11  N1    C8A  C4A  C5   180.00   0.0  0
 BW2  CONST_12  C8    C8A  C4A  C5     0.00   0.0  0
 BW2  CONST_13  N3    C4   C4A  C5   180.00   0.0  0
 BW2  CONST_14  C7    C6   C5   C4A    0.00   0.0  0
 BW2  CONST_15  C2    N1   C8A  C4A    0.00   0.0  0
 BW2  CONST_16  C7    C8   C8A  C4A    0.00   0.0  0
 BW2  CONST_17  C2    N3   C4   C4A    0.00   0.0  0
 BW2  CONST_18  N3    C4   C4A  C8A    0.00   0.0  0
 BW2  CONST_19  N3    C2   N1   C8A    0.00   0.0  0
 BW2  CONST_20  C4    C4A  C8A  N1     0.00   0.0  0
 BW2  CONST_21  C7    C8   C8A  N1   180.00   0.0  0
 BW2  CONST_22  C4    N3   C2   N1     0.00   0.0  0
 BW2  CONST_23  C8    C8A  N1   C2   180.00   0.0  0
 BW2  CONST_24  C8    C8A  C4A  C4   180.00   0.0  0
 BW2  CONST_25  C13   C12  C11  C17  180.00   0.0  0
 BW2  CONST_26  C15   C16  C11  C17  180.00   0.0  0
 BW2  CONST_27  S10   C14  C13  C12  180.00   0.0  0
 BW2  CONST_28  S10   C14  C15  C16  180.00   0.0  0
 BW2  CONST_29  C4A   C5   C6   N9   180.00   0.0  0
 BW2  CONST_30  C8    C7   C6   N9   180.00   0.0  0
 BW2  CONST_31  O4    C4   C4A  C5     0.00   0.0  0
 BW2  CONST_32  O4    C4   C4A  C8A  180.00   0.0  0
 BW2  CONST_33  N2    C2   N1   C8A  180.00   0.0  0
 BW2  CONST_34  O4    C4   N3   C2   180.00   0.0  0
 BW2  CONST_35  C4    N3   C2   N2   180.00   0.0  0
 BW2  CONST_36  H13   C13  C12  C11  180.00   0.0  0
 BW2  CONST_37  H15   C15  C16  C11  180.00   0.0  0
 BW2  CONST_38  H16   C16  C11  C12  180.00   0.0  0
 BW2  CONST_39  H12   C12  C13  C14  180.00   0.0  0
 BW2  CONST_40  H8    C8   C7   C6   180.00   0.0  0
 BW2  CONST_41  H7    C7   C6   C5   180.00   0.0  0
 BW2  CONST_42  HN3   N3   C4   C4A  180.00   0.0  0
 BW2  CONST_43  H5    C5   C4A  C8A  180.00   0.0  0
 BW2  CONST_47  HN21  N2   C2   N1     0.00   0.0  0
 BW2  CONST_48  HN22  N2   C2   N1   180.00   0.0  0
 BW2  CONST_49  C11   C17  N    C18  180.00   0.0  0
 BW2  CONST_50  HN    N    C17  C11    0.00   0.0  0
 BW2  CONST_51  O17   C17  N    C18    0.00   0.0  0
 BW2  CONST_52  H22   O22  C22  O23    0.00   0.0  0
 BW2  CONST_53  H20   O20  C19  C18  180.00   0.0  0
 BW2  Var_01    C12   C11  C17  N    159.28  30.0  2
 BW2  Var_02    O2    S10  C14  C13  174.92  30.0  2
 BW2  Var_03    C6    N9   S10  C14  -45.66  30.0  3
 BW2  Var_04    C20   C21  C22  O22  132.71  30.0  3
 BW2  Var_05    C18   C20  C21  C22  -75.81  30.0  3

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
 BW2  chir_01  C18  C20  N  C19  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
 BW2  plan-1  C17   0.020
 BW2  plan-1  C11   0.020
 BW2  plan-1  C12   0.020
 BW2  plan-1  C13   0.020
 BW2  plan-1  C14   0.020
 BW2  plan-1  C15   0.020
 BW2  plan-1  C16   0.020
 BW2  plan-1  S10   0.020
 BW2  plan-1  H12   0.020
 BW2  plan-1  H13   0.020
 BW2  plan-1  H15   0.020
 BW2  plan-1  H16   0.020
 BW2  plan-2  O22   0.020
 BW2  plan-2  C22   0.020
 BW2  plan-2  O23   0.020
 BW2  plan-2  C21   0.020
 BW2  plan-2  H22   0.020
 BW2  plan-3  C18   0.020
 BW2  plan-3  C19   0.020
 BW2  plan-3  O19   0.020
 BW2  plan-3  O20   0.020
 BW2  plan-3  H20   0.020
 BW2  plan-4  N9    0.020
 BW2  plan-4  C6    0.020
 BW2  plan-4  C5    0.020
 BW2  plan-4  C4A   0.020
 BW2  plan-4  C8A   0.020
 BW2  plan-4  N1    0.020
 BW2  plan-4  C2    0.020
 BW2  plan-4  N2    0.020
 BW2  plan-4  N3    0.020
 BW2  plan-4  C4    0.020
 BW2  plan-4  O4    0.020
 BW2  plan-4  C8    0.020
 BW2  plan-4  C7    0.020
 BW2  plan-4  H5    0.020
 BW2  plan-4  HN3   0.020
 BW2  plan-4  H8    0.020
 BW2  plan-4  H7    0.020
 BW2  plan-5  C18   0.020
 BW2  plan-5  N     0.020
 BW2  plan-5  C17   0.020
 BW2  plan-5  O17   0.020
 BW2  plan-5  C11   0.020
 BW2  plan-5  HN    0.020
 BW2  plan-6  S10   0.020
 BW2  plan-6  N9    0.020
 BW2  plan-6  C6    0.020
 BW2  plan-6  HN9   0.020
 BW2  plan-7  C2    0.020
 BW2  plan-7  N2    0.020
 BW2  plan-7  HN21  0.020
 BW2  plan-7  HN22  0.020

