# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 19:25:58 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccccc2)c3cnnn3CC(=O)NCCCS
#
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
 DAW  DAW  N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide  ligand  57  33  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DAW
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
 DAW  N1    N  NC2   0  -0.887  -8.0828  -0.3084  -0.9540
 DAW  N3    N  N     0  -0.291   0.8452  -4.3318  -0.1762
 DAW  C4    C  CR6   0  -0.027  -3.0929   0.6592  -0.3876
 DAW  C5    C  CR16  0  -0.251  -3.8023   1.7147  -0.9497
 DAW  C6    C  CR16  0  -0.224  -5.1795   1.7856  -0.8163
 DAW  C7    C  C     0   0.571  -1.6050   0.6501  -0.5449
 DAW  C8    C  CH1   0  -0.195   0.4239  -0.6984  -0.5919
 DAW  C10   C  CR16  0  -0.314   2.0992   1.0369   0.1428
 DAW  C13   C  CR16  0  -0.242   1.6324   0.4681   2.8153
 DAW  C15   C  CR5   0   0.389   0.7594  -2.1536  -0.5148
 DAW  S1    S  S     0   1.365  -7.5999   0.8722   0.0905
 DAW  O1    O  OS    0  -0.646  -8.0300   2.2014  -0.3187
 DAW  O2    O  OS    0  -0.662  -7.9566   0.4025   1.4204
 DAW  C1    C  CR6   0  -0.203  -5.8379   0.7950  -0.1046
 DAW  C2    C  CR16  0  -0.202  -5.1465  -0.2568   0.4801
 DAW  C3    C  CR16  0  -0.279  -3.7719  -0.3204   0.3350
 DAW  O3    O  O     0  -0.451  -0.9812   1.6793  -0.7291
 DAW  N2    N  NH1   0  -0.686  -1.0128  -0.5607  -0.4545
 DAW  C9    C  CR6   0   0.151   1.1670   0.0696   0.4874
 DAW  C11   C  CR16  0  -0.240   2.8034   1.7151   1.1291
 DAW  C12   C  CR16  0  -0.263   2.5714   1.4322   2.4670
 DAW  C14   C  CR16  0  -0.268   0.9364  -0.2126   1.8291
 DAW  C16   C  CR15  0  -0.258   0.0731  -3.2357  -0.0248
 DAW  N4    N  N     0  -0.084   1.9574  -3.9903  -0.7181
 DAW  N5    N  NR5   0  -0.318   1.9228  -2.6846  -0.9392
 DAW  C17   C  CH2   0  -0.458   3.0917  -2.0149  -1.4369
 DAW  C20   C  CH2   0  -0.478   6.6821   0.9749  -0.3115
 DAW  C21   C  CH2   0  -0.550   7.5845   1.6483   0.7095
 DAW  C18   C  C     0   0.559   3.9942  -1.5779  -0.2828
 DAW  O4    O  O     0  -0.466   3.8997  -2.0795   0.8212
 DAW  N6    N  NH1   0  -0.643   4.8950  -0.6494  -0.6156
 DAW  C19   C  CH2   0  -0.232   5.8207  -0.0906   0.3474
 DAW  S2    S  S2    0  -0.252   8.6360   2.8693  -0.1438
 DAW  HN1   H  HNC2  0   0.419  -8.0587  -0.0152  -1.9253
 DAW  HN1A  H  HNC2  0   0.422  -9.0004  -0.6718  -0.7145
 DAW  H5    H  HCR6  0   0.277  -3.2811   2.4874  -1.4974
 DAW  H6    H  HCR6  0   0.291  -5.7205   2.6091  -1.2605
 DAW  H8    H  HCH1  0   0.304   0.7376  -0.3108  -1.5697
 DAW  H10   H  HCR6  0   0.255   2.2744   1.2718  -0.9003
 DAW  H13   H  HCR6  0   0.256   1.4450   0.2446   3.8576
 DAW  H2    H  HCR6  0   0.294  -5.6625  -1.0190   1.0481
 DAW  H3    H  HCR6  0   0.270  -3.2389  -1.1292   0.8167
 DAW  HN2   H  HNH1  0   0.415  -1.5818  -1.3773  -0.6149
 DAW  H11   H  HCR6  0   0.257   3.5262   2.4718   0.8514
 DAW  H12   H  HCR6  0   0.257   3.1176   1.9625   3.2363
 DAW  H14   H  HCR6  0   0.251   0.2096  -0.9669   2.1081
 DAW  H16   H  HCR5  0   0.280  -0.9069  -3.2880   0.4218
 DAW  H17   H  HCH2  0   0.335   3.6348  -2.7140  -2.0741
 DAW  H17A  H  HCH2  0   0.299   2.7951  -1.1751  -2.0651
 DAW  H20   H  HCH2  0   0.247   6.0418   1.7256  -0.7851
 DAW  H20A  H  HCH2  0   0.253   7.2860   0.5215  -1.1023
 DAW  H21   H  HCH2  0   0.268   6.9874   2.1539   1.4687
 DAW  H21A  H  HCH2  0   0.270   8.2178   0.9140   1.2073
 DAW  HN6   H  HNH1  0   0.407   4.8725  -0.2538  -1.5423
 DAW  H19   H  HCH2  0   0.246   6.4535  -0.8808   0.7592
 DAW  H19A  H  HCH2  0   0.240   5.2600   0.3420   1.1810
 DAW  HS2   H  HSH1  0   0.225   9.3218   3.2898   0.9244

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
 DAW  N1   S1    single    1.649  0.020  1.649
 DAW  N3   C16   aromatic  1.349  0.020  1.349
 DAW  N3   N4    aromatic  1.283  0.020  1.283
 DAW  C4   C5    aromatic  1.390  0.020  1.390
 DAW  C4   C7    single    1.496  0.020  1.496
 DAW  C4   C3    aromatic  1.394  0.020  1.394
 DAW  C5   C6    aromatic  1.385  0.020  1.385
 DAW  C6   C1    aromatic  1.386  0.020  1.386
 DAW  C7   O3    double    1.217  0.020  1.217
 DAW  C7   N2    single    1.351  0.020  1.351
 DAW  C8   C15   single    1.495  0.020  1.495
 DAW  C8   N2    single    1.450  0.020  1.450
 DAW  C8   C9    single    1.519  0.020  1.519
 DAW  C10  C9    aromatic  1.387  0.020  1.387
 DAW  C10  C11   aromatic  1.389  0.020  1.389
 DAW  C13  C12   aromatic  1.390  0.020  1.390
 DAW  C13  C14   aromatic  1.386  0.020  1.386
 DAW  C15  C16   aromatic  1.372  0.020  1.372
 DAW  C15  N5    aromatic  1.347  0.020  1.347
 DAW  S1   O1    double    1.456  0.020  1.456
 DAW  S1   O2    double    1.455  0.020  1.455
 DAW  S1   C1    single    1.774  0.020  1.774
 DAW  C1   C2    aromatic  1.388  0.020  1.388
 DAW  C2   C3    aromatic  1.384  0.020  1.384
 DAW  C9   C14   aromatic  1.390  0.020  1.390
 DAW  C11  C12   aromatic  1.387  0.020  1.387
 DAW  N4   N5    aromatic  1.325  0.020  1.325
 DAW  N5   C17   single    1.436  0.020  1.436
 DAW  C17  C18   single    1.529  0.020  1.529
 DAW  C20  C21   single    1.520  0.020  1.520
 DAW  C20  C19   single    1.520  0.020  1.520
 DAW  C21  S2    single    1.823  0.020  1.823
 DAW  C18  O4    double    1.216  0.020  1.216
 DAW  C18  N6    single    1.336  0.020  1.336
 DAW  N6   C19   single    1.448  0.020  1.448
 DAW  N1   HN1   single    0.890  0.020  1.040
 DAW  N1   HN1A  single    0.890  0.020  1.040
 DAW  C5   H5    single    0.930  0.020  1.080
 DAW  C6   H6    single    0.930  0.020  1.080
 DAW  C8   H8    single    0.970  0.020  1.090
 DAW  C10  H10   single    0.930  0.020  1.080
 DAW  C13  H13   single    0.930  0.020  1.080
 DAW  C2   H2    single    0.930  0.020  1.080
 DAW  C3   H3    single    0.930  0.020  1.080
 DAW  N2   HN2   single    0.890  0.020  1.040
 DAW  C11  H11   single    0.930  0.020  1.080
 DAW  C12  H12   single    0.930  0.020  1.080
 DAW  C14  H14   single    0.930  0.020  1.080
 DAW  C16  H16   single    0.930  0.020  1.080
 DAW  C17  H17   single    0.970  0.020  1.090
 DAW  C17  H17A  single    0.970  0.020  1.090
 DAW  C20  H20   single    0.970  0.020  1.090
 DAW  C20  H20A  single    0.970  0.020  1.090
 DAW  C21  H21   single    0.970  0.020  1.090
 DAW  C21  H21A  single    0.970  0.020  1.090
 DAW  N6   HN6   single    0.860  0.020  1.020
 DAW  C19  H19   single    0.970  0.020  1.090
 DAW  C19  H19A  single    0.970  0.020  1.090
 DAW  S2   HS2   single    1.200  0.020  1.300

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
 DAW  HN1A  N1   HN1  110.52  3.000
 DAW  HN1A  N1   S1   111.81  3.000
 DAW  HN1   N1   S1   113.11  3.000
 DAW  N4    N3   C16  109.09  3.000
 DAW  C3    C4   C7   122.32  3.000
 DAW  C3    C4   C5   119.64  3.000
 DAW  C7    C4   C5   118.00  3.000
 DAW  H5    C5   C6   119.43  3.000
 DAW  H5    C5   C4   120.10  3.000
 DAW  C6    C5   C4   120.47  3.000
 DAW  H6    C6   C1   121.19  3.000
 DAW  H6    C6   C5   119.80  3.000
 DAW  C1    C6   C5   119.01  3.000
 DAW  N2    C7   O3   122.91  3.000
 DAW  N2    C7   C4   115.75  3.000
 DAW  O3    C7   C4   121.34  3.000
 DAW  H8    C8   C9   108.34  3.000
 DAW  H8    C8   N2   109.52  3.000
 DAW  C9    C8   N2   111.68  3.000
 DAW  H8    C8   C15  108.99  3.000
 DAW  C9    C8   C15  110.22  3.000
 DAW  N2    C8   C15  108.05  3.000
 DAW  H10   C10  C11  119.73  3.000
 DAW  H10   C10  C9   119.94  3.000
 DAW  C11   C10  C9   120.33  3.000
 DAW  H13   C13  C14  119.80  3.000
 DAW  H13   C13  C12  120.10  3.000
 DAW  C14   C13  C12  120.10  3.000
 DAW  N5    C15  C16  103.51  3.000
 DAW  N5    C15  C8   124.12  3.000
 DAW  C16   C15  C8   132.35  3.000
 DAW  C1    S1   O2   109.27  3.000
 DAW  C1    S1   O1   107.59  3.000
 DAW  O2    S1   O1   118.64  3.000
 DAW  C1    S1   N1   100.96  3.000
 DAW  O2    S1   N1   106.03  3.000
 DAW  O1    S1   N1   112.91  3.000
 DAW  C2    C1   S1   118.77  3.000
 DAW  C2    C1   C6   121.42  3.000
 DAW  S1    C1   C6   119.80  3.000
 DAW  H2    C2   C3   119.78  3.000
 DAW  H2    C2   C1   121.18  3.000
 DAW  C3    C2   C1   119.05  3.000
 DAW  H3    C3   C2   118.50  3.000
 DAW  H3    C3   C4   121.08  3.000
 DAW  C2    C3   C4   120.40  3.000
 DAW  HN2   N2   C8   117.86  3.000
 DAW  HN2   N2   C7   117.90  3.000
 DAW  C8    N2   C7   120.88  3.000
 DAW  C14   C9   C10  119.53  3.000
 DAW  C14   C9   C8   120.13  3.000
 DAW  C10   C9   C8   120.33  3.000
 DAW  H11   C11  C12  120.11  3.000
 DAW  H11   C11  C10  119.84  3.000
 DAW  C12   C11  C10  120.04  3.000
 DAW  H12   C12  C11  120.09  3.000
 DAW  H12   C12  C13  120.17  3.000
 DAW  C11   C12  C13  119.75  3.000
 DAW  H14   C14  C9   120.05  3.000
 DAW  H14   C14  C13  119.70  3.000
 DAW  C9    C14  C13  120.25  3.000
 DAW  H16   C16  C15  129.86  3.000
 DAW  H16   C16  N3   121.81  3.000
 DAW  C15   C16  N3   108.32  3.000
 DAW  N5    N4   N3   108.07  3.000
 DAW  C17   N5   N4   119.75  3.000
 DAW  C17   N5   C15  128.91  3.000
 DAW  N4    N5   C15  111.00  3.000
 DAW  H17A  C17  H17  107.02  3.000
 DAW  H17A  C17  C18  112.06  3.000
 DAW  H17   C17  C18  109.29  3.000
 DAW  H17A  C17  N5   109.73  3.000
 DAW  H17   C17  N5   107.99  3.000
 DAW  C18   C17  N5   110.62  3.000
 DAW  H20A  C20  H20  107.13  3.000
 DAW  H20A  C20  C19  109.62  3.000
 DAW  H20   C20  C19  109.68  3.000
 DAW  H20A  C20  C21  109.98  3.000
 DAW  H20   C20  C21  109.52  3.000
 DAW  C19   C20  C21  110.84  3.000
 DAW  H21A  C21  H21  108.21  3.000
 DAW  H21A  C21  S2   109.26  3.000
 DAW  H21   C21  S2   109.34  3.000
 DAW  H21A  C21  C20  110.68  3.000
 DAW  H21   C21  C20  110.37  3.000
 DAW  S2    C21  C20  108.95  3.000
 DAW  N6    C18  O4   124.42  3.000
 DAW  N6    C18  C17  114.12  3.000
 DAW  O4    C18  C17  121.43  3.000
 DAW  HN6   N6   C19  118.32  3.000
 DAW  HN6   N6   C18  119.14  3.000
 DAW  C19   N6   C18  122.25  3.000
 DAW  H19A  C19  H19  107.20  3.000
 DAW  H19A  C19  N6   109.38  3.000
 DAW  H19   C19  N6   109.98  3.000
 DAW  H19A  C19  C20  110.09  3.000
 DAW  H19   C19  C20  109.99  3.000
 DAW  N6    C19  C20  110.15  3.000
 DAW  HS2   S2   C21   97.61  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
 DAW  CONST_01  N5   C15  C16  N3      0.00   0.0  0
 DAW  CONST_02  C15  N5   N4   N3      0.00   0.0  0
 DAW  CONST_03  C1   C6   C5   C4      0.00   0.0  0
 DAW  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 DAW  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 DAW  CONST_06  C2   C1   C6   C5      0.00   0.0  0
 DAW  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 DAW  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 DAW  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 DAW  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 DAW  CONST_11  N4   N3   C16  C15     0.00   0.0  0
 DAW  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 DAW  CONST_13  C12  C13  C14  C9      0.00   0.0  0
 DAW  CONST_14  C14  C9   C10  C11     0.00   0.0  0
 DAW  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 DAW  CONST_16  N5   N4   N3   C16     0.00   0.0  0
 DAW  CONST_17  N4   N5   C15  C16     0.00   0.0  0
 DAW  CONST_18  C8   C15  C16  N3    180.00   0.0  0
 DAW  CONST_19  C17  N5   N4   N3    180.00   0.0  0
 DAW  CONST_20  S1   C1   C6   C5    180.00   0.0  0
 DAW  CONST_21  C7   C4   C5   C6    180.00   0.0  0
 DAW  CONST_22  C2   C3   C4   C7    180.00   0.0  0
 DAW  CONST_23  N4   N5   C15  C8    180.00   0.0  0
 DAW  CONST_24  C11  C10  C9   C8    180.00   0.0  0
 DAW  CONST_25  C13  C14  C9   C8    180.00   0.0  0
 DAW  CONST_26  C3   C2   C1   S1    180.00   0.0  0
 DAW  CONST_27  C17  N5   C15  C16   180.00   0.0  0
 DAW  CONST_28  H6   C6   C5   C4    180.00   0.0  0
 DAW  CONST_29  H2   C2   C3   C4    180.00   0.0  0
 DAW  CONST_30  H3   C3   C4   C5    180.00   0.0  0
 DAW  CONST_31  H14  C14  C9   C10   180.00   0.0  0
 DAW  CONST_32  H12  C12  C11  C10   180.00   0.0  0
 DAW  CONST_33  H11  C11  C12  C13   180.00   0.0  0
 DAW  CONST_34  H5   C5   C6   C1    180.00   0.0  0
 DAW  CONST_35  H13  C13  C14  C9    180.00   0.0  0
 DAW  CONST_36  H10  C10  C11  C12   180.00   0.0  0
 DAW  CONST_37  H16  C16  N3   N4    180.00   0.0  0
 DAW  CONST_38  C8   N2   C7   C4    180.00   0.0  0
 DAW  CONST_40  O3   C7   N2   C8      0.00   0.0  0
 DAW  CONST_41  C19  N6   C18  C17   180.00   0.0  0
 DAW  CONST_42  C19  N6   C18  O4      0.00   0.0  0
 DAW  CONST_43  HN6  N6   C18  C17     0.00   0.0  0
 DAW  Var_01    C6   C1   S1   N1    105.74  30.0  2
 DAW  Var_02    O3   C7   C4   C5     24.57  30.0  2
 DAW  Var_03    C18  C17  N5   C15    85.12  30.0  2
 DAW  Var_04    O4   C18  C17  N5     19.30  30.0  3
 DAW  Var_05    HN1  N1   S1   C1    -77.80  30.0  3
 DAW  Var_06    C18  N6   C19  C20  -177.85  30.0  2
 DAW  Var_07    N6   C19  C20  C21   175.57  30.0  3
 DAW  Var_08    S2   C21  C20  C19   177.91  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
 DAW  chir_01  C8  C15  N2  C9  negativ

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
 DAW  plan-1  N3   0.020
 DAW  plan-1  C8   0.020
 DAW  plan-1  C15  0.020
 DAW  plan-1  C16  0.020
 DAW  plan-1  N4   0.020
 DAW  plan-1  N5   0.020
 DAW  plan-1  C17  0.020
 DAW  plan-1  H16  0.020
 DAW  plan-2  C4   0.020
 DAW  plan-2  C5   0.020
 DAW  plan-2  C6   0.020
 DAW  plan-2  C7   0.020
 DAW  plan-2  S1   0.020
 DAW  plan-2  C1   0.020
 DAW  plan-2  C2   0.020
 DAW  plan-2  C3   0.020
 DAW  plan-2  H5   0.020
 DAW  plan-2  H6   0.020
 DAW  plan-2  H2   0.020
 DAW  plan-2  H3   0.020
 DAW  plan-3  C8   0.020
 DAW  plan-3  C10  0.020
 DAW  plan-3  C13  0.020
 DAW  plan-3  C9   0.020
 DAW  plan-3  C11  0.020
 DAW  plan-3  C12  0.020
 DAW  plan-3  C14  0.020
 DAW  plan-3  H10  0.020
 DAW  plan-3  H13  0.020
 DAW  plan-3  H11  0.020
 DAW  plan-3  H12  0.020
 DAW  plan-3  H14  0.020
 DAW  plan-4  C4   0.020
 DAW  plan-4  C7   0.020
 DAW  plan-4  C8   0.020
 DAW  plan-4  O3   0.020
 DAW  plan-4  N2   0.020
 DAW  plan-4  HN2  0.020
 DAW  plan-5  C17  0.020
 DAW  plan-5  C18  0.020
 DAW  plan-5  O4   0.020
 DAW  plan-5  N6   0.020
 DAW  plan-5  C19  0.020
 DAW  plan-5  HN6  0.020

