# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 06:42:32 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: ~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4
#
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
 KZN  KZN  ~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide  ligand  60  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KZN
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
 KZN  O3   O  O     0  -0.445   2.4234   0.8309   1.4684
 KZN  C4   C  CH3   0  -0.441  -0.6122   5.7216  -0.2056
 KZN  C5   C  CR6   0   0.285   0.1411   2.2242   0.4585
 KZN  O4   O  OS    0  -0.648  -1.5167  -1.2739   2.4147
 KZN  C6   C  C     0   0.543   2.5068   1.5781   0.5145
 KZN  N1   N  N     0  -0.212   5.8284   1.1314   0.8717
 KZN  C7   C  CH2   0  -0.720   3.8323   1.8833  -0.1581
 KZN  C8   C  CR6   0   0.228   4.8449   0.8165   0.1083
 KZN  N2   N  NR16  0  -0.510   6.7565   0.2100   1.1417
 KZN  C9   C  CR6   0   0.514   6.8103  -1.0813   0.7067
 KZN  C10  C  CR66  0  -0.059   5.7006  -1.4520  -0.1706
 KZN  C11  C  CR16  0  -0.271   5.6276  -2.7405  -0.7012
 KZN  C12  C  CR16  0  -0.245   4.5815  -3.0796  -1.5328
 KZN  N3   N  N     0  -0.576  -3.2618  -1.0167   0.6437
 KZN  C13  C  CR16  0  -0.226   3.5996  -2.1354  -1.8441
 KZN  C14  C  CR16  0  -0.331   3.6640  -0.8604  -1.3233
 KZN  C15  C  CR66  0   0.118   4.7182  -0.5006  -0.4749
 KZN  O    O  OS    0  -0.653  -3.6192   0.0145   2.8928
 KZN  C25  C  CH2   0  -0.335  -2.3662  -1.4782  -0.4189
 KZN  C24  C  CH2   0  -0.483  -3.0710  -2.5842  -1.1791
 KZN  C23  C  CR6   0   0.075  -4.4520  -2.1714  -1.6041
 KZN  C22  C  CR16  0  -0.298  -5.1123  -2.8509  -2.6274
 KZN  C21  C  CR16  0  -0.255  -6.3874  -2.4840  -3.0228
 KZN  C20  C  CR16  0  -0.261  -7.0241  -1.4204  -2.3923
 KZN  C19  C  CR16  0  -0.283  -6.3771  -0.7411  -1.3743
 KZN  C18  C  CR6   0   0.047  -5.0945  -1.1097  -0.9725
 KZN  C17  C  CH2   0  -0.331  -4.4323  -0.3166   0.1249
 KZN  C    C  CR6   0  -0.221  -1.7647   1.1392   1.4329
 KZN  C16  C  CR16  0  -0.268  -0.4580   1.0817   0.9573
 KZN  C3   C  CR6   0   0.371  -0.5864   3.4307   0.4184
 KZN  O1   O  O2    0  -0.460   0.0634   4.4793  -0.0916
 KZN  C2   C  CR16  0  -0.379  -1.8934   3.4667   0.8914
 KZN  C1   C  CR16  0  -0.236  -2.4831   2.3238   1.4070
 KZN  N    N  NH1   0  -0.736   1.4513   2.2299  -0.0349
 KZN  O2   O  O     0  -0.469   7.7193  -1.8277   1.0390
 KZN  H1   H  HCH3  0   0.240  -1.4928   5.6429  -0.8463
 KZN  H2   H  HCH3  0   0.240  -0.9103   6.1073   0.7713
 KZN  H3   H  HCH3  0   0.269   0.0956   6.4111  -0.6568
 KZN  H4   H  HCH2  0   0.301   3.6965   2.0418  -1.2308
 KZN  H5   H  HCH2  0   0.329   4.2017   2.8279   0.2495
 KZN  H6   H  HNR6  0   0.424   7.4974   0.5361   1.7469
 KZN  H7   H  HCR6  0   0.272   6.3921  -3.4659  -0.4584
 KZN  H8   H  HCR6  0   0.274   4.5208  -4.0767  -1.9476
 KZN  H9   H  HCR6  0   0.277   2.7812  -2.4052  -2.4981
 KZN  H10  H  HCR6  0   0.259   2.8971  -0.1430  -1.5837
 KZN  H11  H  HCH2  0   0.247  -2.1108  -0.6496  -1.0908
 KZN  H12  H  HCH2  0   0.280  -1.4424  -1.8607   0.0091
 KZN  H13  H  HCH2  0   0.261  -2.4738  -2.8589  -2.0510
 KZN  H14  H  HCH2  0   0.261  -3.1271  -3.4735  -0.5452
 KZN  H15  H  HCR6  0   0.250  -4.6115  -3.6763  -3.1204
 KZN  H16  H  HCR6  0   0.254  -6.8845  -3.0219  -3.8196
 KZN  H17  H  HCR6  0   0.256  -8.0214  -1.1254  -2.6913
 KZN  H18  H  HCR6  0   0.251  -6.8745   0.0853  -0.8793
 KZN  H19  H  HCH2  0   0.286  -5.1470  -0.1642   0.9319
 KZN  H20  H  HCH2  0   0.257  -4.1592   0.6743  -0.2669
 KZN  H21  H  HCR6  0   0.294   0.0932   0.1538   0.9737
 KZN  H22  H  HCR6  0   0.301  -2.4644   4.3845   0.8810
 KZN  H23  H  HCR6  0   0.291  -3.4942   2.3788   1.7864
 KZN  H24  H  HNH1  0   0.420   1.6494   2.8851  -0.7767
 KZN  S    S  S     0   1.376  -2.5467  -0.3453   1.9802

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
 KZN  O4   S    double    1.453  0.020  1.453
 KZN  C7   C6   single    1.517  0.020  1.517
 KZN  C7   C8   single    1.495  0.020  1.495
 KZN  O1   C4   single    1.419  0.020  1.419
 KZN  O1   C3   single    1.335  0.020  1.335
 KZN  N    C5   single    1.400  0.020  1.400
 KZN  N    C6   single    1.357  0.020  1.357
 KZN  N1   C8   double    1.284  0.020  1.284
 KZN  N1   N2   single    1.335  0.020  1.335
 KZN  C3   C5   aromatic  1.409  0.020  1.409
 KZN  C3   C2   aromatic  1.390  0.020  1.390
 KZN  C5   C16  aromatic  1.383  0.020  1.383
 KZN  C16  C    aromatic  1.392  0.020  1.392
 KZN  C2   C1   aromatic  1.386  0.020  1.386
 KZN  C    S    single    1.765  0.020  1.765
 KZN  C    C1   aromatic  1.386  0.020  1.386
 KZN  C6   O3   double    1.215  0.020  1.215
 KZN  S    O    double    1.454  0.020  1.454
 KZN  S    N3   single    1.658  0.020  1.658
 KZN  C8   C15  single    1.446  0.020  1.446
 KZN  N2   C9   single    1.364  0.020  1.364
 KZN  C17  N3   single    1.459  0.020  1.459
 KZN  C17  C18  single    1.507  0.020  1.507
 KZN  N3   C25  single    1.464  0.020  1.464
 KZN  C19  C18  aromatic  1.394  0.020  1.394
 KZN  C19  C20  aromatic  1.384  0.020  1.384
 KZN  C18  C23  aromatic  1.392  0.020  1.392
 KZN  C15  C14  aromatic  1.400  0.020  1.400
 KZN  C15  C10  aromatic  1.401  0.020  1.401
 KZN  C9   C10  single    1.462  0.020  1.462
 KZN  C9   O2   double    1.222  0.020  1.222
 KZN  C14  C13  aromatic  1.379  0.020  1.379
 KZN  C20  C21  aromatic  1.391  0.020  1.391
 KZN  C10  C11  aromatic  1.395  0.020  1.395
 KZN  C25  C24  single    1.516  0.020  1.516
 KZN  C23  C24  single    1.503  0.020  1.503
 KZN  C23  C22  aromatic  1.395  0.020  1.395
 KZN  C21  C22  aromatic  1.385  0.020  1.385
 KZN  C13  C12  aromatic  1.397  0.020  1.397
 KZN  C11  C12  aromatic  1.379  0.020  1.379
 KZN  C4   H1   single    0.970  0.020  1.090
 KZN  C4   H2   single    0.970  0.020  1.090
 KZN  C4   H3   single    0.970  0.020  1.090
 KZN  C7   H4   single    0.970  0.020  1.090
 KZN  C7   H5   single    0.970  0.020  1.090
 KZN  N2   H6   single    0.860  0.020  1.020
 KZN  C11  H7   single    0.930  0.020  1.080
 KZN  C12  H8   single    0.930  0.020  1.080
 KZN  C13  H9   single    0.930  0.020  1.080
 KZN  C14  H10  single    0.930  0.020  1.080
 KZN  C25  H11  single    0.970  0.020  1.090
 KZN  C25  H12  single    0.970  0.020  1.090
 KZN  C24  H13  single    0.970  0.020  1.090
 KZN  C24  H14  single    0.970  0.020  1.090
 KZN  C22  H15  single    0.930  0.020  1.080
 KZN  C21  H16  single    0.930  0.020  1.080
 KZN  C20  H17  single    0.930  0.020  1.080
 KZN  C19  H18  single    0.930  0.020  1.080
 KZN  C17  H19  single    0.970  0.020  1.090
 KZN  C17  H20  single    0.970  0.020  1.090
 KZN  C16  H21  single    0.930  0.020  1.080
 KZN  C2   H22  single    0.930  0.020  1.080
 KZN  C1   H23  single    0.930  0.020  1.080
 KZN  N    H24  single    0.860  0.020  1.020

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
 KZN  H3   C4   H2   108.99  3.000
 KZN  H3   C4   H1   109.12  3.000
 KZN  H2   C4   H1   109.28  3.000
 KZN  H3   C4   O1   106.20  3.000
 KZN  H2   C4   O1   111.56  3.000
 KZN  H1   C4   O1   111.60  3.000
 KZN  N    C5   C3   118.00  3.000
 KZN  C3   C5   C16  119.59  3.000
 KZN  N    C5   C16  122.40  3.000
 KZN  N    C6   C7   113.80  3.000
 KZN  N    C6   O3   124.06  3.000
 KZN  C7   C6   O3   122.13  3.000
 KZN  N2   N1   C8   118.90  3.000
 KZN  H5   C7   H4   106.42  3.000
 KZN  H5   C7   C8   108.74  3.000
 KZN  H4   C7   C8   111.26  3.000
 KZN  H5   C7   C6   107.68  3.000
 KZN  H4   C7   C6   110.84  3.000
 KZN  C8   C7   C6   111.67  3.000
 KZN  C15  C8   C7   121.26  3.000
 KZN  C15  C8   N1   122.02  3.000
 KZN  C7   C8   N1   116.73  3.000
 KZN  H6   N2   C9   117.88  3.000
 KZN  H6   N2   N1   114.07  3.000
 KZN  C9   N2   N1   128.05  3.000
 KZN  O2   C9   C10  124.94  3.000
 KZN  O2   C9   N2   121.39  3.000
 KZN  C10  C9   N2   113.67  3.000
 KZN  C15  C10  C11  120.51  3.000
 KZN  C11  C10  C9   120.13  3.000
 KZN  C15  C10  C9   119.36  3.000
 KZN  H7   C11  C12  120.45  3.000
 KZN  H7   C11  C10  119.80  3.000
 KZN  C12  C11  C10  119.75  3.000
 KZN  H8   C12  C13  119.87  3.000
 KZN  H8   C12  C11  120.04  3.000
 KZN  C13  C12  C11  120.09  3.000
 KZN  C17  N3   C25  112.56  3.000
 KZN  C25  N3   S    116.67  3.000
 KZN  C17  N3   S    116.00  3.000
 KZN  H9   C13  C14  119.62  3.000
 KZN  H9   C13  C12  119.85  3.000
 KZN  C14  C13  C12  120.52  3.000
 KZN  H10  C14  C15  120.60  3.000
 KZN  H10  C14  C13  119.29  3.000
 KZN  C15  C14  C13  120.11  3.000
 KZN  C14  C15  C10  119.01  3.000
 KZN  C10  C15  C8   118.00  3.000
 KZN  C14  C15  C8   122.98  3.000
 KZN  H12  C25  H11  107.99  3.000
 KZN  H12  C25  C24  109.61  3.000
 KZN  H11  C25  C24  110.63  3.000
 KZN  H12  C25  N3   110.16  3.000
 KZN  H11  C25  N3   110.42  3.000
 KZN  C24  C25  N3   108.03  3.000
 KZN  H14  C24  H13  106.64  3.000
 KZN  H14  C24  C23  109.88  3.000
 KZN  H13  C24  C23  110.24  3.000
 KZN  H14  C24  C25  109.06  3.000
 KZN  H13  C24  C25  109.26  3.000
 KZN  C23  C24  C25  111.63  3.000
 KZN  C18  C23  C22  119.07  3.000
 KZN  C22  C23  C24  120.58  3.000
 KZN  C18  C23  C24  120.35  3.000
 KZN  H15  C22  C21  119.82  3.000
 KZN  H15  C22  C23  119.08  3.000
 KZN  C21  C22  C23  121.10  3.000
 KZN  H16  C21  C20  120.24  3.000
 KZN  H16  C21  C22  120.10  3.000
 KZN  C20  C21  C22  119.66  3.000
 KZN  H17  C20  C19  120.01  3.000
 KZN  H17  C20  C21  120.34  3.000
 KZN  C19  C20  C21  119.65  3.000
 KZN  H18  C19  C18  119.49  3.000
 KZN  H18  C19  C20  119.70  3.000
 KZN  C18  C19  C20  120.82  3.000
 KZN  C17  C18  C19  118.36  3.000
 KZN  C19  C18  C23  119.70  3.000
 KZN  C17  C18  C23  121.92  3.000
 KZN  H20  C17  H19  107.51  3.000
 KZN  H20  C17  C18  108.89  3.000
 KZN  H19  C17  C18  108.96  3.000
 KZN  H20  C17  N3   111.08  3.000
 KZN  H19  C17  N3   109.28  3.000
 KZN  C18  C17  N3   111.03  3.000
 KZN  C1   C    C16  121.05  3.000
 KZN  C1   C    S    119.68  3.000
 KZN  C16  C    S    119.16  3.000
 KZN  H21  C16  C    120.64  3.000
 KZN  H21  C16  C5   119.63  3.000
 KZN  C    C16  C5   119.72  3.000
 KZN  C2   C3   O1   124.55  3.000
 KZN  C2   C3   C5   119.85  3.000
 KZN  O1   C3   C5   115.60  3.000
 KZN  C3   O1   C4   119.13  3.000
 KZN  H22  C2   C1   118.63  3.000
 KZN  H22  C2   C3   121.02  3.000
 KZN  C1   C2   C3   120.35  3.000
 KZN  H23  C1   C2   119.11  3.000
 KZN  H23  C1   C    121.46  3.000
 KZN  C2   C1   C    119.44  3.000
 KZN  H24  N    C6   117.18  3.000
 KZN  H24  N    C5   116.44  3.000
 KZN  C6   N    C5   125.69  3.000
 KZN  C    S    O    108.27  3.000
 KZN  O    S    N3   106.74  3.000
 KZN  C    S    N3   106.37  3.000
 KZN  N3   S    O4   106.74  3.000
 KZN  O    S    O4   119.56  3.000
 KZN  C    S    O4   108.43  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
 KZN  CONST_01  C1   C2   C3   C5      0.00   0.0  0
 KZN  CONST_02  C1   C    C16  C5      0.00   0.0  0
 KZN  CONST_03  C13  C14  C15  C10     0.00   0.0  0
 KZN  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 KZN  CONST_05  C14  C15  C10  C11     0.00   0.0  0
 KZN  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 KZN  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 KZN  CONST_08  C15  C10  C11  C12     0.00   0.0  0
 KZN  CONST_09  C20  C19  C18  C23     0.00   0.0  0
 KZN  CONST_10  C20  C21  C22  C23     0.00   0.0  0
 KZN  CONST_11  C19  C18  C23  C22     0.00   0.0  0
 KZN  CONST_12  C19  C20  C21  C22     0.00   0.0  0
 KZN  CONST_13  C18  C19  C20  C21     0.00   0.0  0
 KZN  CONST_14  C18  C23  C22  C21     0.00   0.0  0
 KZN  CONST_15  C3   C5   C16  C       0.00   0.0  0
 KZN  CONST_16  C3   C2   C1   C       0.00   0.0  0
 KZN  CONST_17  C2   C3   C5   C16     0.00   0.0  0
 KZN  CONST_18  C2   C1   C    C16     0.00   0.0  0
 KZN  CONST_19  C10  C9   N2   N1      0.00   0.0  0
 KZN  CONST_20  S    C    C16  C5    180.00   0.0  0
 KZN  CONST_21  C2   C1   C    S     180.00   0.0  0
 KZN  CONST_22  N    C5   C16  C     180.00   0.0  0
 KZN  CONST_23  O1   C3   C5   C16   180.00   0.0  0
 KZN  CONST_24  C1   C2   C3   O1    180.00   0.0  0
 KZN  CONST_25  N    C5   C3   C2    180.00   0.0  0
 KZN  CONST_26  O2   C9   N2   N1    180.00   0.0  0
 KZN  CONST_27  H22  C2   C3   C5    180.00   0.0  0
 KZN  CONST_28  H10  C14  C15  C8      0.00   0.0  0
 KZN  CONST_29  H7   C11  C10  C9      0.00   0.0  0
 KZN  CONST_30  H8   C12  C11  C10   180.00   0.0  0
 KZN  CONST_31  H9   C13  C12  C11   180.00   0.0  0
 KZN  CONST_32  H15  C22  C23  C24     0.00   0.0  0
 KZN  CONST_33  H18  C19  C18  C23   180.00   0.0  0
 KZN  CONST_34  H16  C21  C22  C23   180.00   0.0  0
 KZN  CONST_35  H17  C20  C21  C22   180.00   0.0  0
 KZN  CONST_36  H23  C1   C    C16   180.00   0.0  0
 KZN  CONST_37  H21  C16  C5   C3    180.00   0.0  0
 KZN  CONST_38  H6   N2   C9   C10   180.00   0.0  0
 KZN  CONST_42  C5   N    C6   O3      0.00   0.0  0
 KZN  CONST_43  C7   C6   N    C5    180.00   0.0  0
 KZN  Var_01    C19  C18  C17  N3    166.04  30.0  1
 KZN  Var_02    C23  C24  C25  N3     50.90  30.0  1
 KZN  Var_03    C18  C17  N3   C25    49.20  30.0  1
 KZN  Var_04    C18  C23  C24  C25   -19.64  30.0  1
 KZN  Var_05    C17  N3   C25  C24   -68.63  30.0  1
 KZN  Var_06    C16  C    S    N3    -88.33  30.0  2
 KZN  Var_07    C    S    N3   C25    65.36  30.0  1
 KZN  Var_08    C5   C3   O1   C4    178.08  30.0  2
 KZN  Var_09    N1   C8   C7   C6   -110.36  30.0  3
 KZN  Var_10    C8   C7   C6   O3     22.17  30.0  1
 KZN  Var_11    H1   C4   O1   C3    -60.15  30.0  3

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
 KZN  plan-1  C5   0.020
 KZN  plan-1  C    0.020
 KZN  plan-1  C16  0.020
 KZN  plan-1  C3   0.020
 KZN  plan-1  O1   0.020
 KZN  plan-1  C2   0.020
 KZN  plan-1  C1   0.020
 KZN  plan-1  N    0.020
 KZN  plan-1  H21  0.020
 KZN  plan-1  H22  0.020
 KZN  plan-1  H23  0.020
 KZN  plan-1  S    0.020
 KZN  plan-2  N1   0.020
 KZN  plan-2  C7   0.020
 KZN  plan-2  C8   0.020
 KZN  plan-2  N2   0.020
 KZN  plan-2  C9   0.020
 KZN  plan-2  C10  0.020
 KZN  plan-2  C11  0.020
 KZN  plan-2  C12  0.020
 KZN  plan-2  C13  0.020
 KZN  plan-2  C14  0.020
 KZN  plan-2  C15  0.020
 KZN  plan-2  O2   0.020
 KZN  plan-2  H6   0.020
 KZN  plan-2  H7   0.020
 KZN  plan-2  H8   0.020
 KZN  plan-2  H9   0.020
 KZN  plan-2  H10  0.020
 KZN  plan-3  C24  0.020
 KZN  plan-3  C23  0.020
 KZN  plan-3  C22  0.020
 KZN  plan-3  C21  0.020
 KZN  plan-3  C20  0.020
 KZN  plan-3  C19  0.020
 KZN  plan-3  C18  0.020
 KZN  plan-3  C17  0.020
 KZN  plan-3  H15  0.020
 KZN  plan-3  H16  0.020
 KZN  plan-3  H17  0.020
 KZN  plan-3  H18  0.020
 KZN  plan-4  O3   0.020
 KZN  plan-4  C5   0.020
 KZN  plan-4  C6   0.020
 KZN  plan-4  C7   0.020
 KZN  plan-4  N    0.020
 KZN  plan-4  H24  0.020

