# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 05:45:47 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  51  34  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  OC    -1  -0.592   0.7107   3.7617  -8.6423
 BW2  C22   C  C      0   0.510  -0.2448   3.7125  -7.8394
 BW2  O23   O  O      0  -0.607  -0.1876   4.0280  -6.6242
 BW2  C21   C  CH2    0  -0.564  -1.6041   3.2771  -8.3713
 BW2  C20   C  CH2    0  -0.403  -2.3341   2.2298  -7.5328
 BW2  C18   C  CH1    0  -0.226  -1.6550   0.8574  -7.3724
 BW2  N     N  NH1    0  -0.630  -0.7329   0.7562  -6.2593
 BW2  C17   C  C      0   0.538  -1.1098   0.4136  -5.0279
 BW2  O17   O  O      0  -0.501  -2.2751   0.4479  -4.6435
 BW2  C11   C  CR6    0  -0.004  -0.0368  -0.0789  -4.0951
 BW2  C12   C  CR16   0  -0.254  -0.3084  -0.0784  -2.7282
 BW2  C13   C  CR16   0  -0.228   0.6175  -0.5606  -1.8208
 BW2  C14   C  CR6    0  -0.214   1.8254  -1.0615  -2.2899
 BW2  C15   C  CR16   0  -0.196   2.1035  -1.1027  -3.6472
 BW2  C16   C  CR16   0  -0.281   1.1673  -0.6124  -4.5449
 BW2  S10   S  S      0   1.360   3.1061  -1.4418  -1.1219
 BW2  O2    O  OS     0  -0.641   4.1277  -2.2091  -1.8098
 BW2  O1    O  OS     0  -0.650   2.5270  -1.9419   0.1128
 BW2  N9    N  NC1    0  -0.778   3.7774   0.0556  -0.7524
 BW2  C6    C  CR6    0   0.181   3.9914   0.8759  -1.8989
 BW2  C5    C  CR16   0  -0.277   2.9982   1.7252  -2.3383
 BW2  C4A   C  CR66   0  -0.125   3.0937   2.3269  -3.5863
 BW2  C8A   C  CR66   0   0.268   4.2090   2.1050  -4.4135
 BW2  N1    N  N      0  -0.533   4.2937   2.5893  -5.6810
 BW2  C2    C  CR6    0   0.621   3.2358   3.1911  -6.1602
 BW2  N2    N  NH2    0  -0.867   3.2354   3.6546  -7.4191
 BW2  N3    N  NR16   0  -0.757   2.0977   3.4163  -5.4381
 BW2  C4    C  CR6    0   0.538   1.9581   3.0645  -4.1236
 BW2  O4    O  OC     0  -0.470   0.9453   3.3306  -3.4951
 BW2  C8    C  CR16   0  -0.341   5.2560   1.3134  -3.9024
 BW2  C7    C  CR16   0  -0.235   5.1399   0.6951  -2.6785
 BW2  C19   C  C      0   0.430  -0.9157   0.4108  -8.6573
 BW2  O19   O  O      0  -0.604  -1.6244   0.3018  -9.6731
 BW2  O20   O  OC    -1  -0.589   0.3085   0.1974  -8.5602
 BW2  H211  H  HCH2   0   0.222  -1.5039   2.9281  -9.3990
 BW2  H212  H  HCH2   0   0.241  -2.2410   4.1680  -8.4108
 BW2  H201  H  HCH2   0   0.228  -2.5476   2.6287  -6.5404
 BW2  H202  H  HCH2   0   0.221  -3.3045   2.0555  -8.0024
 BW2  H18   H  HCH1   0   0.242  -2.4560   0.1331  -7.1937
 BW2  HN    H  HNH1   0   0.389   0.2313   0.6897  -6.5546
 BW2  H12   H  HCR6   0   0.270  -1.2497   0.3120  -2.3679
 BW2  H13   H  HCR6   0   0.289   0.3997  -0.5253  -0.7613
 BW2  H15   H  HCR6   0   0.289   3.0418  -1.4937  -4.0146
 BW2  H16   H  HCR6   0   0.260   1.3939  -0.6778  -5.6015
 BW2  HN9   H  HNC1   0   0.415   3.2362   0.5081  -0.0208
 BW2  H5    H  HCR6   0   0.274   2.1035   1.8728  -1.7465
 BW2  HN21  H  HNH2   0   0.386   3.9993   3.3404  -7.9944
 BW2  HN22  H  HNH2   0   0.420   2.3359   3.8069  -7.8996
 BW2  HN3   H  HNR6   0   0.452   1.2273   3.7816  -5.9219
 BW2  H8    H  HCR6   0   0.256   6.1367   1.1580  -4.5122
 BW2  H7    H  HCR6   0   0.267   5.9300   0.0470  -2.3224

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   deloc     1.249  0.020  1.249
 BW2  C22  O23   deloc     1.257  0.020  1.257
 BW2  C22  C21   single    1.523  0.020  1.523
 BW2  C21  C20   single    1.527  0.020  1.527
 BW2  C21  H211  single    0.970  0.020  1.090
 BW2  C21  H212  single    0.970  0.020  1.090
 BW2  C20  C18   single    1.540  0.020  1.540
 BW2  C20  H201  single    0.970  0.020  1.090
 BW2  C20  H202  single    0.970  0.020  1.090
 BW2  C18  N     single    1.449  0.020  1.449
 BW2  C18  C19   single    1.548  0.020  1.548
 BW2  C18  H18   single    0.970  0.020  1.090
 BW2  N    C17   single    1.333  0.020  1.333
 BW2  N    HN    single    0.860  0.020  1.020
 BW2  C17  O17   double    1.228  0.020  1.228
 BW2  C17  C11   single    1.505  0.020  1.505
 BW2  C11  C12   aromatic  1.394  0.020  1.394
 BW2  C11  C16   aromatic  1.392  0.020  1.392
 BW2  C12  C13   aromatic  1.383  0.020  1.383
 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  1.386  0.020  1.386
 BW2  C14  S10   single    1.775  0.020  1.775
 BW2  C15  C16   aromatic  1.387  0.020  1.387
 BW2  C15  H15   single    0.930  0.020  1.080
 BW2  C16  H16   single    0.930  0.020  1.080
 BW2  S10  O2    double    1.451  0.020  1.451
 BW2  S10  O1    double    1.453  0.020  1.453
 BW2  S10  N9    single    1.682  0.020  1.682
 BW2  N9   C6    single    1.426  0.020  1.426
 BW2  N9   HN9   single    0.890  0.020  1.040
 BW2  C6   C5    aromatic  1.379  0.020  1.379
 BW2  C6   C7    aromatic  1.400  0.020  1.400
 BW2  C5   C4A   aromatic  1.389  0.020  1.389
 BW2  C5   H5    single    0.930  0.020  1.080
 BW2  C4A  C8A   aromatic  1.406  0.020  1.406
 BW2  C4A  C4    aromatic  1.457  0.020  1.457
 BW2  C8A  N1    aromatic  1.360  0.020  1.360
 BW2  C8A  C8    aromatic  1.409  0.020  1.409
 BW2  N1   C2    aromatic  1.308  0.020  1.308
 BW2  C2   N2    single    1.342  0.020  1.342
 BW2  C2   N3    aromatic  1.367  0.020  1.367
 BW2  N2   HN21  single    0.890  0.020  1.040
 BW2  N2   HN22  single    0.890  0.020  1.040
 BW2  N3   C4    aromatic  1.368  0.020  1.368
 BW2  N3   HN3   single    0.860  0.020  1.020
 BW2  C4   O4    double    1.221  0.020  1.221
 BW2  C8   C7    aromatic  1.376  0.020  1.376
 BW2  C8   H8    single    0.930  0.020  1.080
 BW2  C7   H7    single    0.930  0.020  1.080
 BW2  C19  O19   deloc     1.243  0.020  1.243
 BW2  C19  O20   deloc     1.246  0.020  1.246

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  C21   C22  O23   116.74  3.000
 BW2  C21   C22  O22   118.00  3.000
 BW2  O23   C22  O22   125.23  3.000
 BW2  H212  C21  H211  106.24  3.000
 BW2  H212  C21  C20   107.43  3.000
 BW2  H211  C21  C20   110.00  3.000
 BW2  H212  C21  C22   107.39  3.000
 BW2  H211  C21  C22   109.80  3.000
 BW2  C20   C21  C22   115.52  3.000
 BW2  H202  C20  H201  106.00  3.000
 BW2  H202  C20  C18   107.13  3.000
 BW2  H201  C20  C18   108.51  3.000
 BW2  H202  C20  C21   107.34  3.000
 BW2  H201  C20  C21   110.02  3.000
 BW2  C18   C20  C21   117.23  3.000
 BW2  H18   C18  C19   107.10  3.000
 BW2  H18   C18  N     107.11  3.000
 BW2  C19   C18  N     108.27  3.000
 BW2  H18   C18  C20   106.51  3.000
 BW2  C19   C18  C20   112.41  3.000
 BW2  N     C18  C20   115.02  3.000
 BW2  HN    N    C17   121.53  3.000
 BW2  HN    N    C18   112.79  3.000
 BW2  C17   N    C18   123.22  3.000
 BW2  C11   C17  O17   119.47  3.000
 BW2  C11   C17  N     117.09  3.000
 BW2  O17   C17  N     123.41  3.000
 BW2  C16   C11  C12   119.07  3.000
 BW2  C16   C11  C17   122.82  3.000
 BW2  C12   C11  C17   117.97  3.000
 BW2  H12   C12  C13   119.36  3.000
 BW2  H12   C12  C11   119.79  3.000
 BW2  C13   C12  C11   120.85  3.000
 BW2  H13   C13  C14   121.15  3.000
 BW2  H13   C13  C12   119.75  3.000
 BW2  C14   C13  C12   119.09  3.000
 BW2  S10   C14  C15   119.56  3.000
 BW2  S10   C14  C13   118.85  3.000
 BW2  C15   C14  C13   121.05  3.000
 BW2  H15   C15  C16   119.60  3.000
 BW2  H15   C15  C14   121.18  3.000
 BW2  C16   C15  C14   119.21  3.000
 BW2  H16   C16  C15   117.98  3.000
 BW2  H16   C16  C11   121.31  3.000
 BW2  C15   C16  C11   120.69  3.000
 BW2  N9    S10  O1    106.19  3.000
 BW2  N9    S10  O2    107.10  3.000
 BW2  O1    S10  O2    120.10  3.000
 BW2  N9    S10  C14   103.99  3.000
 BW2  O1    S10  C14   110.21  3.000
 BW2  O2    S10  C14   108.02  3.000
 BW2  HN9   N9   C6    113.74  3.000
 BW2  HN9   N9   S10   110.00  3.000
 BW2  C6    N9   S10   113.29  3.000
 BW2  C7    C6   C5    119.54  3.000
 BW2  C7    C6   N9    119.78  3.000
 BW2  C5    C6   N9    120.17  3.000
 BW2  H5    C5   C4A   119.27  3.000
 BW2  H5    C5   C6    120.33  3.000
 BW2  C4A   C5   C6    120.25  3.000
 BW2  C4    C4A  C8A   118.76  3.000
 BW2  C4    C4A  C5    119.81  3.000
 BW2  C8A   C4A  C5    120.99  3.000
 BW2  C8    C8A  N1    119.48  3.000
 BW2  C8    C8A  C4A   117.69  3.000
 BW2  N1    C8A  C4A   122.80  3.000
 BW2  C2    N1   C8A   117.07  3.000
 BW2  N3    C2   N2    116.02  3.000
 BW2  N3    C2   N1    123.77  3.000
 BW2  N2    C2   N1    120.20  3.000
 BW2  HN22  N2   HN21  116.22  3.000
 BW2  HN22  N2   C2    119.25  3.000
 BW2  HN21  N2   C2    115.36  3.000
 BW2  HN3   N3   C4    116.30  3.000
 BW2  HN3   N3   C2    119.95  3.000
 BW2  C4    N3   C2    123.40  3.000
 BW2  O4    C4   N3    121.54  3.000
 BW2  O4    C4   C4A   124.54  3.000
 BW2  N3    C4   C4A   113.90  3.000
 BW2  H8    C8   C7    120.34  3.000
 BW2  H8    C8   C8A   118.76  3.000
 BW2  C7    C8   C8A   120.83  3.000
 BW2  H7    C7   C8    120.01  3.000
 BW2  H7    C7   C6    119.55  3.000
 BW2  C8    C7   C6    120.44  3.000
 BW2  O20   C19  O19   127.48  3.000
 BW2  O20   C19  C18   116.98  3.000
 BW2  O19   C19  C18   115.54  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_50  HN    N    C17  C11    0.00   0.0  0
 BW2  Var_01    C12   C11  C17  N    161.99  30.0  2
 BW2  Var_02    O2    S10  C14  C13  167.63  30.0  2
 BW2  Var_03    C6    N9   S10  C14  -44.12  30.0  3
 BW2  Var_04    C20   C21  C22  O22  132.99  30.0  3
 BW2  Var_05    C18   C20  C21  C22  -62.35  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-3  C18   0.020
 BW2  plan-3  C19   0.020
 BW2  plan-3  O19   0.020
 BW2  plan-3  O20   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

