# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 01:39:22 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: ~{N}-[2-methoxy-5-(phenylsulfamoyl)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)Nc4ccccc4
#
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
 KZ8  KZ8  ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide  ligand  53  33  .  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_KZ8
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
 KZ8  O3   O  O     0  -0.454   0.2195   1.9987  -2.1460
 KZ8  C4   C  CH3   0  -0.443  -2.5905   5.0074   1.8247
 KZ8  C5   C  CR6   0   0.268  -1.5068   2.0067   0.0828
 KZ8  O4   O  OS    0  -0.650  -5.4480  -0.7182  -1.3551
 KZ8  C6   C  C     0   0.524   0.6575   2.1357  -1.0215
 KZ8  N1   N  N     0  -0.228   1.7585  -0.1704  -0.4094
 KZ8  C7   C  CH2   0  -0.660   2.1399   2.1593  -0.7147
 KZ8  C8   C  CR6   0   0.204   2.6132   0.7834  -0.3323
 KZ8  N2   N  NR16  0  -0.514   2.1333  -1.4064  -0.0763
 KZ8  C9   C  CR6   0   0.512   3.3517  -1.8202   0.3730
 KZ8  C10  C  CR66  0  -0.049   4.3422  -0.7466   0.4547
 KZ8  C11  C  CR16  0  -0.273   5.6399  -1.0221   0.8856
 KZ8  C12  C  CR16  0  -0.244   6.5664  -0.0033   0.9619
 KZ8  N3   N  NC1   0  -0.801  -3.9405  -1.9927   0.1526
 KZ8  C13  C  CR16  0  -0.225   6.2067   1.2995   0.6090
 KZ8  C14  C  CR16  0  -0.333   4.9258   1.5820   0.1822
 KZ8  C15  C  CR66  0   0.119   3.9743   0.5588   0.1004
 KZ8  O    O  OS    0  -0.641  -3.1313  -1.3502  -2.1281
 KZ8  C17  C  CR6   0   0.261  -2.6601  -2.3762   0.6338
 KZ8  C22  C  CR16  0  -0.266  -2.1582  -1.8312   1.8120
 KZ8  C21  C  CR16  0  -0.242  -0.9277  -2.2466   2.2984
 KZ8  C20  C  CR16  0  -0.281  -0.1873  -3.1934   1.6026
 KZ8  C19  C  CR16  0  -0.274  -0.6845  -3.7243   0.4178
 KZ8  C18  C  CR16  0  -0.246  -1.9217  -3.3232  -0.0664
 KZ8  C    C  CR6   0  -0.233  -3.3954   0.6298  -0.4482
 KZ8  C16  C  CR16  0  -0.228  -2.0239   0.8514  -0.4719
 KZ8  C3   C  CR6   0   0.372  -2.3675   2.9433   0.6805
 KZ8  O1   O  O2    0  -0.450  -1.7832   4.0257   1.1949
 KZ8  C2   C  CR16  0  -0.383  -3.7394   2.6967   0.7107
 KZ8  C1   C  CR16  0  -0.232  -4.2541   1.5433   0.1445
 KZ8  N    N  NH1   0  -0.713  -0.1258   2.2476   0.0789
 KZ8  O2   O  O     0  -0.468   3.5562  -2.9883   0.6691
 KZ8  H1   H  HCH3  0   0.239  -3.3123   5.4408   1.1291
 KZ8  H2   H  HCH3  0   0.239  -3.1230   4.5987   2.6862
 KZ8  H3   H  HCH3  0   0.268  -1.9134   5.7866   2.1631
 KZ8  H4   H  HCH2  0   0.302   2.6819   2.5065  -1.5965
 KZ8  H5   H  HCH2  0   0.292   2.3612   2.8635   0.0918
 KZ8  H6   H  HNR6  0   0.425   1.3939  -2.0932  -0.1449
 KZ8  H7   H  HCR6  0   0.273   5.9128  -2.0326   1.1568
 KZ8  H8   H  HCR6  0   0.275   7.5737  -0.2130   1.2953
 KZ8  H9   H  HNC1  0   0.419  -4.6088  -1.7727   0.8849
 KZ8  H10  H  HCR6  0   0.277   6.9377   2.0942   0.6709
 KZ8  H11  H  HCR6  0   0.276   4.6643   2.5964  -0.0871
 KZ8  H12  H  HCR6  0   0.268  -2.7350  -1.0888   2.3498
 KZ8  H13  H  HCR6  0   0.265  -0.5466  -1.8258   3.2191
 KZ8  H14  H  HCR6  0   0.270   0.7742  -3.5171   1.9805
 KZ8  H15  H  HCR6  0   0.272  -0.1152  -4.4687  -0.1238
 KZ8  H16  H  HCR6  0   0.268  -2.3211  -3.7607  -0.9709
 KZ8  H17  H  HCR6  0   0.288  -1.3495   0.1285  -0.9098
 KZ8  H18  H  HCR6  0   0.300  -4.4222   3.4027   1.1624
 KZ8  H19  H  HCR6  0   0.289  -5.3216   1.3731   0.1703
 KZ8  H20  H  HNH1  0   0.413   0.3159   2.4491   0.9634
 KZ8  S    S  S     0   1.352  -4.0302  -0.8834  -1.0889

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
 KZ8  C12  C13  aromatic  1.397  0.020  1.397
 KZ8  C12  C11  aromatic  1.379  0.020  1.379
 KZ8  C13  C14  aromatic  1.379  0.020  1.379
 KZ8  C20  C21  aromatic  1.389  0.020  1.389
 KZ8  C20  C19  aromatic  1.390  0.020  1.390
 KZ8  C11  C10  aromatic  1.395  0.020  1.395
 KZ8  C21  C22  aromatic  1.387  0.020  1.387
 KZ8  C19  C18  aromatic  1.388  0.020  1.388
 KZ8  C14  C15  aromatic  1.400  0.020  1.400
 KZ8  C22  C17  aromatic  1.392  0.020  1.392
 KZ8  C10  C15  aromatic  1.402  0.020  1.402
 KZ8  C10  C9   single    1.463  0.020  1.463
 KZ8  O2   C9   double    1.222  0.020  1.222
 KZ8  C15  C8   single    1.446  0.020  1.446
 KZ8  C18  C17  aromatic  1.390  0.020  1.390
 KZ8  C9   N2   single    1.363  0.020  1.363
 KZ8  C17  N3   single    1.421  0.020  1.421
 KZ8  O3   C6   double    1.215  0.020  1.215
 KZ8  O    S    double    1.451  0.020  1.451
 KZ8  C4   O1   single    1.419  0.020  1.419
 KZ8  O1   C3   single    1.333  0.020  1.333
 KZ8  C2   C3   aromatic  1.394  0.020  1.394
 KZ8  C2   C1   aromatic  1.384  0.020  1.384
 KZ8  C3   C5   aromatic  1.406  0.020  1.406
 KZ8  C8   C7   single    1.504  0.020  1.504
 KZ8  C8   N1   double    1.283  0.020  1.283
 KZ8  C1   C    aromatic  1.387  0.020  1.387
 KZ8  C6   N    single    1.355  0.020  1.355
 KZ8  C6   C7   single    1.514  0.020  1.514
 KZ8  N2   N1   single    1.334  0.020  1.334
 KZ8  C5   N    single    1.402  0.020  1.402
 KZ8  C5   C16  aromatic  1.382  0.020  1.382
 KZ8  C    C16  aromatic  1.389  0.020  1.389
 KZ8  C    S    single    1.762  0.020  1.762
 KZ8  N3   S    single    1.667  0.020  1.667
 KZ8  S    O4   double    1.452  0.020  1.452
 KZ8  C4   H1   single    0.970  0.020  1.090
 KZ8  C4   H2   single    0.970  0.020  1.090
 KZ8  C4   H3   single    0.970  0.020  1.090
 KZ8  C7   H4   single    0.970  0.020  1.090
 KZ8  C7   H5   single    0.970  0.020  1.090
 KZ8  N2   H6   single    0.860  0.020  1.020
 KZ8  C11  H7   single    0.930  0.020  1.080
 KZ8  C12  H8   single    0.930  0.020  1.080
 KZ8  N3   H9   single    0.890  0.020  1.040
 KZ8  C13  H10  single    0.930  0.020  1.080
 KZ8  C14  H11  single    0.930  0.020  1.080
 KZ8  C22  H12  single    0.930  0.020  1.080
 KZ8  C21  H13  single    0.930  0.020  1.080
 KZ8  C20  H14  single    0.930  0.020  1.080
 KZ8  C19  H15  single    0.930  0.020  1.080
 KZ8  C18  H16  single    0.930  0.020  1.080
 KZ8  C16  H17  single    0.930  0.020  1.080
 KZ8  C2   H18  single    0.930  0.020  1.080
 KZ8  C1   H19  single    0.930  0.020  1.080
 KZ8  N    H20  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
 KZ8  H3   C4   H2   109.06  3.000
 KZ8  H3   C4   H1   109.01  3.000
 KZ8  H2   C4   H1   109.19  3.000
 KZ8  H3   C4   O1   106.26  3.000
 KZ8  H2   C4   O1   111.64  3.000
 KZ8  H1   C4   O1   111.59  3.000
 KZ8  N    C5   C3   119.33  3.000
 KZ8  N    C5   C16  120.74  3.000
 KZ8  C3   C5   C16  119.91  3.000
 KZ8  N    C6   C7   113.58  3.000
 KZ8  C7   C6   O3   122.85  3.000
 KZ8  N    C6   O3   123.55  3.000
 KZ8  N2   N1   C8   119.12  3.000
 KZ8  H5   C7   H4   106.88  3.000
 KZ8  H5   C7   C8   109.75  3.000
 KZ8  H4   C7   C8   109.88  3.000
 KZ8  H5   C7   C6   110.96  3.000
 KZ8  H4   C7   C6   109.11  3.000
 KZ8  C8   C7   C6   110.20  3.000
 KZ8  C15  C8   C7   120.95  3.000
 KZ8  C7   C8   N1   117.07  3.000
 KZ8  C15  C8   N1   121.98  3.000
 KZ8  H6   N2   C9   118.01  3.000
 KZ8  H6   N2   N1   114.00  3.000
 KZ8  C9   N2   N1   127.95  3.000
 KZ8  O2   C9   C10  125.06  3.000
 KZ8  O2   C9   N2   121.31  3.000
 KZ8  C10  C9   N2   113.63  3.000
 KZ8  C15  C10  C11  120.41  3.000
 KZ8  C15  C10  C9   119.44  3.000
 KZ8  C11  C10  C9   120.15  3.000
 KZ8  H7   C11  C12  120.46  3.000
 KZ8  H7   C11  C10  119.79  3.000
 KZ8  C12  C11  C10  119.75  3.000
 KZ8  H8   C12  C13  119.90  3.000
 KZ8  H8   C12  C11  119.96  3.000
 KZ8  C13  C12  C11  120.13  3.000
 KZ8  H9   N3   C17  114.04  3.000
 KZ8  H9   N3   S    110.94  3.000
 KZ8  C17  N3   S    118.70  3.000
 KZ8  H10  C13  C14  119.66  3.000
 KZ8  H10  C13  C12  119.79  3.000
 KZ8  C14  C13  C12  120.55  3.000
 KZ8  H11  C14  C15  120.44  3.000
 KZ8  H11  C14  C13  119.58  3.000
 KZ8  C15  C14  C13  119.98  3.000
 KZ8  C14  C15  C10  119.18  3.000
 KZ8  C10  C15  C8   117.87  3.000
 KZ8  C14  C15  C8   122.96  3.000
 KZ8  C18  C17  C22  120.11  3.000
 KZ8  C18  C17  N3   119.47  3.000
 KZ8  C22  C17  N3   120.40  3.000
 KZ8  H12  C22  C21  120.25  3.000
 KZ8  H12  C22  C17  119.78  3.000
 KZ8  C21  C22  C17  119.97  3.000
 KZ8  H13  C21  C20  120.25  3.000
 KZ8  H13  C21  C22  119.64  3.000
 KZ8  C20  C21  C22  120.10  3.000
 KZ8  H14  C20  C19  120.06  3.000
 KZ8  H14  C20  C21  120.16  3.000
 KZ8  C19  C20  C21  119.78  3.000
 KZ8  H15  C19  C18  119.54  3.000
 KZ8  H15  C19  C20  120.07  3.000
 KZ8  C18  C19  C20  120.38  3.000
 KZ8  H16  C18  C19  120.29  3.000
 KZ8  H16  C18  C17  120.05  3.000
 KZ8  C19  C18  C17  119.65  3.000
 KZ8  C1   C    C16  120.89  3.000
 KZ8  C16  C    S    119.11  3.000
 KZ8  C1   C    S    119.88  3.000
 KZ8  H17  C16  C    121.06  3.000
 KZ8  H17  C16  C5   119.21  3.000
 KZ8  C    C16  C5   119.73  3.000
 KZ8  C2   C3   O1   124.51  3.000
 KZ8  C2   C3   C5   119.60  3.000
 KZ8  O1   C3   C5   115.89  3.000
 KZ8  C3   O1   C4   118.93  3.000
 KZ8  H18  C2   C1   118.71  3.000
 KZ8  H18  C2   C3   120.99  3.000
 KZ8  C1   C2   C3   120.29  3.000
 KZ8  H19  C1   C2   119.24  3.000
 KZ8  H19  C1   C    121.19  3.000
 KZ8  C2   C1   C    119.57  3.000
 KZ8  H20  N    C6   118.37  3.000
 KZ8  H20  N    C5   117.59  3.000
 KZ8  C6   N    C5   123.88  3.000
 KZ8  C    S    O    108.27  3.000
 KZ8  C    S    N3   106.34  3.000
 KZ8  O    S    N3   106.61  3.000
 KZ8  N3   S    O4   105.35  3.000
 KZ8  C    S    O4   108.72  3.000
 KZ8  O    S    O4   120.67  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
 KZ8  CONST_01  C1   C2   C3   C5      0.00   0.0  0
 KZ8  CONST_02  C1   C    C16  C5      0.00   0.0  0
 KZ8  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 KZ8  CONST_04  C13  C14  C15  C10     0.00   0.0  0
 KZ8  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 KZ8  CONST_06  C14  C15  C10  C11     0.00   0.0  0
 KZ8  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 KZ8  CONST_08  C15  C10  C11  C12     0.00   0.0  0
 KZ8  CONST_09  C20  C21  C22  C17     0.00   0.0  0
 KZ8  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 KZ8  CONST_11  C19  C20  C21  C22     0.00   0.0  0
 KZ8  CONST_12  C19  C18  C17  C22     0.00   0.0  0
 KZ8  CONST_13  C18  C19  C20  C21     0.00   0.0  0
 KZ8  CONST_14  C18  C17  C22  C21     0.00   0.0  0
 KZ8  CONST_15  C3   C2   C1   C       0.00   0.0  0
 KZ8  CONST_16  C3   C5   C16  C       0.00   0.0  0
 KZ8  CONST_17  C2   C3   C5   C16     0.00   0.0  0
 KZ8  CONST_18  C2   C1   C    C16     0.00   0.0  0
 KZ8  CONST_19  C10  C9   N2   N1      0.00   0.0  0
 KZ8  CONST_20  S    C    C16  C5    180.00   0.0  0
 KZ8  CONST_21  C21  C22  C17  N3    180.00   0.0  0
 KZ8  CONST_22  C19  C18  C17  N3    180.00   0.0  0
 KZ8  CONST_23  C2   C1   C    S     180.00   0.0  0
 KZ8  CONST_24  N    C5   C16  C     180.00   0.0  0
 KZ8  CONST_25  O1   C3   C5   C16   180.00   0.0  0
 KZ8  CONST_26  C1   C2   C3   O1    180.00   0.0  0
 KZ8  CONST_27  N    C5   C3   C2    180.00   0.0  0
 KZ8  CONST_28  O2   C9   N2   N1    180.00   0.0  0
 KZ8  CONST_29  H18  C2   C3   C5    180.00   0.0  0
 KZ8  CONST_30  H11  C14  C15  C8      0.00   0.0  0
 KZ8  CONST_31  H7   C11  C10  C9      0.00   0.0  0
 KZ8  CONST_32  H8   C12  C11  C10   180.00   0.0  0
 KZ8  CONST_33  H10  C13  C12  C11   180.00   0.0  0
 KZ8  CONST_34  H13  C21  C22  C17   180.00   0.0  0
 KZ8  CONST_35  H15  C19  C18  C17   180.00   0.0  0
 KZ8  CONST_36  H14  C20  C21  C22   180.00   0.0  0
 KZ8  CONST_37  H16  C18  C17  C22   180.00   0.0  0
 KZ8  CONST_38  H12  C22  C21  C20   180.00   0.0  0
 KZ8  CONST_39  H19  C1   C    C16   180.00   0.0  0
 KZ8  CONST_40  H17  C16  C5   C3    180.00   0.0  0
 KZ8  CONST_41  H6   N2   C9   C10   180.00   0.0  0
 KZ8  CONST_48  C5   N    C6   O3      0.00   0.0  0
 KZ8  CONST_49  C7   C6   N    C5    180.00   0.0  0
 KZ8  Var_01    C2   C3   O1   C4      0.17  30.0  2
 KZ8  Var_02    C1   C    S    O4     22.08  30.0  2
 KZ8  Var_03    C15  C8   C7   C6   -175.55  30.0  1
 KZ8  Var_04    C    S    N3   C17   -65.33  30.0  3
 KZ8  Var_05    C8   C7   C6   O3    -94.24  30.0  3
 KZ8  Var_06    H1   C4   O1   C3    -61.27  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
 KZ8  plan-1  N3   0.020
 KZ8  plan-1  C17  0.020
 KZ8  plan-1  C22  0.020
 KZ8  plan-1  C21  0.020
 KZ8  plan-1  C20  0.020
 KZ8  plan-1  C19  0.020
 KZ8  plan-1  C18  0.020
 KZ8  plan-1  H12  0.020
 KZ8  plan-1  H13  0.020
 KZ8  plan-1  H14  0.020
 KZ8  plan-1  H15  0.020
 KZ8  plan-1  H16  0.020
 KZ8  plan-2  C5   0.020
 KZ8  plan-2  C    0.020
 KZ8  plan-2  C16  0.020
 KZ8  plan-2  C3   0.020
 KZ8  plan-2  O1   0.020
 KZ8  plan-2  C2   0.020
 KZ8  plan-2  C1   0.020
 KZ8  plan-2  N    0.020
 KZ8  plan-2  H17  0.020
 KZ8  plan-2  H18  0.020
 KZ8  plan-2  H19  0.020
 KZ8  plan-2  S    0.020
 KZ8  plan-3  N1   0.020
 KZ8  plan-3  C7   0.020
 KZ8  plan-3  C8   0.020
 KZ8  plan-3  N2   0.020
 KZ8  plan-3  C9   0.020
 KZ8  plan-3  C10  0.020
 KZ8  plan-3  C11  0.020
 KZ8  plan-3  C12  0.020
 KZ8  plan-3  C13  0.020
 KZ8  plan-3  C14  0.020
 KZ8  plan-3  C15  0.020
 KZ8  plan-3  O2   0.020
 KZ8  plan-3  H6   0.020
 KZ8  plan-3  H7   0.020
 KZ8  plan-3  H8   0.020
 KZ8  plan-3  H10  0.020
 KZ8  plan-3  H11  0.020
 KZ8  plan-4  O3   0.020
 KZ8  plan-4  C5   0.020
 KZ8  plan-4  C6   0.020
 KZ8  plan-4  C7   0.020
 KZ8  plan-4  N    0.020
 KZ8  plan-4  H20  0.020
 KZ8  plan-5  N3   0.020
 KZ8  plan-5  C17  0.020
 KZ8  plan-5  H9   0.020
 KZ8  plan-5  S    0.020

