# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 15:14:47 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: ~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1
#
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
 KYZ  KYZ  ~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide  ligand  46  28  .  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_KYZ
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
 KYZ  O3   O  O     0  -0.452  -0.0800  -0.4675   1.9927
 KYZ  C4   C  CH3   0  -0.438   2.2092   4.1747  -1.4989
 KYZ  C5   C  CR6   0   0.305   1.7638   1.0467   0.3159
 KYZ  O4   O  OS    0  -0.659   6.1683  -1.2139   0.9665
 KYZ  C6   C  C     0   0.541  -0.4268   0.4939   1.3354
 KYZ  N1   N  N     0  -0.234  -2.0909  -0.5631  -0.4656
 KYZ  C7   C  CH2   0  -0.666  -1.8594   0.9896   1.3281
 KYZ  C8   C  CR6   0   0.208  -2.6833   0.2953   0.2811
 KYZ  N2   N  NR16  0  -0.505  -2.7945  -1.1991  -1.4065
 KYZ  C9   C  CR6   0   0.514  -4.1174  -1.0578  -1.7006
 KYZ  C10  C  CR66  0  -0.054  -4.8064  -0.0795  -0.8589
 KYZ  C11  C  CR16  0  -0.272  -6.1649   0.1743  -1.0482
 KYZ  C12  C  CR16  0  -0.244  -6.8048   1.1020  -0.2532
 KYZ  N3   N  NC1   0  -0.706   4.5638  -2.6801  -0.2538
 KYZ  C13  C  CR16  0  -0.225  -6.0956   1.7843   0.7382
 KYZ  C14  C  CR16  0  -0.333  -4.7525   1.5389   0.9343
 KYZ  C15  C  CR66  0   0.120  -4.0893   0.6005   0.1348
 KYZ  O    O  OS    0  -0.660   4.1240  -2.1259   2.1209
 KYZ  C17  C  CH3   0  -0.531   5.0331  -2.3530  -1.5937
 KYZ  C    C  CR6   0  -0.222   3.8592  -0.1184   0.4521
 KYZ  C16  C  CR16  0  -0.302   2.4966  -0.0506   0.7365
 KYZ  C3   C  CR6   0   0.356   2.4181   2.0730  -0.4061
 KYZ  O1   O  O2    0  -0.473   1.6372   3.0919  -0.7831
 KYZ  C2   C  CR16  0  -0.374   3.7747   1.9835  -0.6763
 KYZ  C1   C  CR16  0  -0.237   4.5049   0.8850  -0.2449
 KYZ  N    N  NH1   0  -0.724   0.4018   1.2266   0.5504
 KYZ  O2   O  O     0  -0.469  -4.6451  -1.7046  -2.5938
 KYZ  H1   H  HCH3  0   0.240   2.9785   4.6793  -0.9109
 KYZ  H2   H  HCH3  0   0.240   2.6384   3.8464  -2.4477
 KYZ  H3   H  HCH3  0   0.270   1.3987   4.8703  -1.6968
 KYZ  H4   H  HCH2  0   0.305  -2.2872   0.8023   2.3155
 KYZ  H5   H  HCH2  0   0.295  -1.9051   2.0702   1.1679
 KYZ  H6   H  HNR6  0   0.425  -2.2553  -1.8613  -1.9472
 KYZ  H7   H  HCR6  0   0.273  -6.7094  -0.3558  -1.8175
 KYZ  H8   H  HCR6  0   0.275  -7.8576   1.3036  -0.3973
 KYZ  H9   H  HNC1  0   0.413   3.6337  -3.0845  -0.2379
 KYZ  H10  H  HCR6  0   0.277  -6.6039   2.5113   1.3573
 KYZ  H11  H  HCR6  0   0.276  -4.2193   2.0763   1.7070
 KYZ  H12  H  HCH3  0   0.238   4.4954  -1.5169  -2.0481
 KYZ  H13  H  HCH3  0   0.259   6.0953  -2.1231  -1.5733
 KYZ  H14  H  HCH3  0   0.272   4.8904  -3.2319  -2.2168
 KYZ  H15  H  HCR6  0   0.303   2.0143  -0.8416   1.2869
 KYZ  H16  H  HCR6  0   0.300   4.2845   2.7664  -1.2195
 KYZ  H17  H  HCR6  0   0.288   5.5636   0.8362  -0.4567
 KYZ  H18  H  HNH1  0   0.423  -0.0112   2.0212   0.0860
 KYZ  S    S  S     0   1.367   4.7568  -1.5614   0.9390

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
 KYZ  O    S    double    1.455  0.020  1.455
 KYZ  C4   O1   single    1.418  0.020  1.418
 KYZ  C7   C6   single    1.516  0.020  1.516
 KYZ  C7   C8   single    1.502  0.020  1.502
 KYZ  O1   C3   single    1.338  0.020  1.338
 KYZ  N    C5   single    1.394  0.020  1.394
 KYZ  N    C6   single    1.356  0.020  1.356
 KYZ  C3   C5   aromatic  1.415  0.020  1.415
 KYZ  C3   C2   aromatic  1.386  0.020  1.386
 KYZ  C5   C16  aromatic  1.385  0.020  1.385
 KYZ  C2   C1   aromatic  1.388  0.020  1.388
 KYZ  N1   C8   double    1.283  0.020  1.283
 KYZ  N1   N2   single    1.336  0.020  1.336
 KYZ  C16  C    aromatic  1.394  0.020  1.394
 KYZ  C1   C    aromatic  1.382  0.020  1.382
 KYZ  C    S    single    1.768  0.020  1.768
 KYZ  S    O4   double    1.454  0.020  1.454
 KYZ  S    N3   single    1.647  0.020  1.647
 KYZ  C6   O3   double    1.215  0.020  1.215
 KYZ  C8   C15  single    1.446  0.020  1.446
 KYZ  N2   C9   single    1.363  0.020  1.363
 KYZ  C17  N3   single    1.457  0.020  1.457
 KYZ  C15  C14  aromatic  1.400  0.020  1.400
 KYZ  C15  C10  aromatic  1.401  0.020  1.401
 KYZ  C9   O2   double    1.223  0.020  1.223
 KYZ  C9   C10  single    1.463  0.020  1.463
 KYZ  C14  C13  aromatic  1.379  0.020  1.379
 KYZ  C10  C11  aromatic  1.395  0.020  1.395
 KYZ  C13  C12  aromatic  1.397  0.020  1.397
 KYZ  C11  C12  aromatic  1.379  0.020  1.379
 KYZ  C4   H1   single    0.970  0.020  1.090
 KYZ  C4   H2   single    0.970  0.020  1.090
 KYZ  C4   H3   single    0.970  0.020  1.090
 KYZ  C7   H4   single    0.970  0.020  1.090
 KYZ  C7   H5   single    0.970  0.020  1.090
 KYZ  N2   H6   single    0.860  0.020  1.020
 KYZ  C11  H7   single    0.930  0.020  1.080
 KYZ  C12  H8   single    0.930  0.020  1.080
 KYZ  N3   H9   single    0.890  0.020  1.040
 KYZ  C13  H10  single    0.930  0.020  1.080
 KYZ  C14  H11  single    0.930  0.020  1.080
 KYZ  C17  H12  single    0.970  0.020  1.090
 KYZ  C17  H13  single    0.970  0.020  1.090
 KYZ  C17  H14  single    0.970  0.020  1.090
 KYZ  C16  H15  single    0.930  0.020  1.080
 KYZ  C2   H16  single    0.930  0.020  1.080
 KYZ  C1   H17  single    0.930  0.020  1.080
 KYZ  N    H18  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
 KYZ  H3   C4   H2   109.12  3.000
 KYZ  H3   C4   H1   109.15  3.000
 KYZ  H2   C4   H1   109.26  3.000
 KYZ  H3   C4   O1   106.26  3.000
 KYZ  H2   C4   O1   111.56  3.000
 KYZ  H1   C4   O1   111.41  3.000
 KYZ  N    C5   C3   116.36  3.000
 KYZ  C3   C5   C16  119.00  3.000
 KYZ  N    C5   C16  124.64  3.000
 KYZ  N    C6   C7   113.44  3.000
 KYZ  N    C6   O3   124.48  3.000
 KYZ  C7   C6   O3   122.07  3.000
 KYZ  N2   N1   C8   119.03  3.000
 KYZ  H5   C7   H4   106.59  3.000
 KYZ  H5   C7   C8   109.37  3.000
 KYZ  H4   C7   C8   109.63  3.000
 KYZ  H5   C7   C6   111.31  3.000
 KYZ  H4   C7   C6   108.04  3.000
 KYZ  C8   C7   C6   111.75  3.000
 KYZ  C15  C8   C7   120.41  3.000
 KYZ  C15  C8   N1   122.10  3.000
 KYZ  C7   C8   N1   117.49  3.000
 KYZ  H6   N2   C9   118.06  3.000
 KYZ  H6   N2   N1   114.06  3.000
 KYZ  C9   N2   N1   127.88  3.000
 KYZ  O2   C9   C10  124.81  3.000
 KYZ  C10  C9   N2   113.73  3.000
 KYZ  O2   C9   N2   121.46  3.000
 KYZ  C15  C10  C11  120.41  3.000
 KYZ  C11  C10  C9   120.15  3.000
 KYZ  C15  C10  C9   119.44  3.000
 KYZ  H7   C11  C12  120.41  3.000
 KYZ  H7   C11  C10  119.85  3.000
 KYZ  C12  C11  C10  119.74  3.000
 KYZ  H8   C12  C13  119.85  3.000
 KYZ  H8   C12  C11  120.01  3.000
 KYZ  C13  C12  C11  120.14  3.000
 KYZ  H9   N3   C17  113.54  3.000
 KYZ  H9   N3   S    111.53  3.000
 KYZ  C17  N3   S    118.42  3.000
 KYZ  H10  C13  C14  119.72  3.000
 KYZ  H10  C13  C12  119.73  3.000
 KYZ  C14  C13  C12  120.55  3.000
 KYZ  H11  C14  C15  120.50  3.000
 KYZ  H11  C14  C13  119.54  3.000
 KYZ  C15  C14  C13  119.96  3.000
 KYZ  C14  C15  C10  119.20  3.000
 KYZ  C10  C15  C8   117.82  3.000
 KYZ  C14  C15  C8   122.98  3.000
 KYZ  H14  C17  H13  108.06  3.000
 KYZ  H14  C17  H12  108.40  3.000
 KYZ  H13  C17  H12  109.07  3.000
 KYZ  H14  C17  N3   107.66  3.000
 KYZ  H13  C17  N3   110.18  3.000
 KYZ  H12  C17  N3   113.31  3.000
 KYZ  C1   C    C16  121.63  3.000
 KYZ  C1   C    S    119.63  3.000
 KYZ  C16  C    S    118.68  3.000
 KYZ  H15  C16  C    120.41  3.000
 KYZ  H15  C16  C5   119.99  3.000
 KYZ  C    C16  C5   119.60  3.000
 KYZ  C2   C3   O1   124.44  3.000
 KYZ  C2   C3   C5   120.34  3.000
 KYZ  O1   C3   C5   115.22  3.000
 KYZ  C3   O1   C4   119.22  3.000
 KYZ  H16  C2   C1   118.78  3.000
 KYZ  H16  C2   C3   120.86  3.000
 KYZ  C1   C2   C3   120.36  3.000
 KYZ  H17  C1   C2   119.36  3.000
 KYZ  H17  C1   C    121.59  3.000
 KYZ  C2   C1   C    119.06  3.000
 KYZ  H18  N    C6   116.23  3.000
 KYZ  H18  N    C5   115.11  3.000
 KYZ  C6   N    C5   128.65  3.000
 KYZ  C    S    O    108.64  3.000
 KYZ  C    S    N3   107.19  3.000
 KYZ  O    S    N3   105.90  3.000
 KYZ  N3   S    O4   106.85  3.000
 KYZ  C    S    O4   107.64  3.000
 KYZ  O    S    O4   119.98  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
 KYZ  CONST_01  C1   C2   C3   C5      0.00   0.0  0
 KYZ  CONST_02  C1   C    C16  C5      0.00   0.0  0
 KYZ  CONST_03  C13  C14  C15  C10     0.00   0.0  0
 KYZ  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 KYZ  CONST_05  C14  C15  C10  C11     0.00   0.0  0
 KYZ  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 KYZ  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 KYZ  CONST_08  C15  C10  C11  C12     0.00   0.0  0
 KYZ  CONST_09  C3   C5   C16  C       0.00   0.0  0
 KYZ  CONST_10  C3   C2   C1   C       0.00   0.0  0
 KYZ  CONST_11  C2   C3   C5   C16     0.00   0.0  0
 KYZ  CONST_12  C2   C1   C    C16     0.00   0.0  0
 KYZ  CONST_13  C10  C9   N2   N1      0.00   0.0  0
 KYZ  CONST_14  S    C    C16  C5    180.00   0.0  0
 KYZ  CONST_15  C2   C1   C    S     180.00   0.0  0
 KYZ  CONST_16  N    C5   C16  C     180.00   0.0  0
 KYZ  CONST_17  O1   C3   C5   C16   180.00   0.0  0
 KYZ  CONST_18  C1   C2   C3   O1    180.00   0.0  0
 KYZ  CONST_19  N    C5   C3   C2    180.00   0.0  0
 KYZ  CONST_20  O2   C9   N2   N1    180.00   0.0  0
 KYZ  CONST_21  H16  C2   C3   C5    180.00   0.0  0
 KYZ  CONST_22  H11  C14  C15  C8      0.00   0.0  0
 KYZ  CONST_23  H7   C11  C10  C9      0.00   0.0  0
 KYZ  CONST_24  H8   C12  C11  C10   180.00   0.0  0
 KYZ  CONST_25  H10  C13  C12  C11   180.00   0.0  0
 KYZ  CONST_26  H17  C1   C    C16   180.00   0.0  0
 KYZ  CONST_27  H15  C16  C5   C3    180.00   0.0  0
 KYZ  CONST_28  H6   N2   C9   C10   180.00   0.0  0
 KYZ  CONST_29  C3   C5   N    C6    180.00   0.0  0
 KYZ  CONST_30  C16  C5   N    C6      0.00   0.0  0
 KYZ  CONST_31  H18  N    C5   C16   180.00   0.0  0
 KYZ  CONST_32  C5   N    C6   O3      0.00   0.0  0
 KYZ  CONST_33  C7   C6   N    C5    180.00   0.0  0
 KYZ  Var_01    C5   C3   O1   C4    179.29  30.0  2
 KYZ  Var_02    C16  C    S    O4   -160.54  30.0  3
 KYZ  Var_03    N1   C8   C7   C6     -1.81  30.0  3
 KYZ  Var_04    C8   C7   C6   O3    -87.89  30.0  2
 KYZ  Var_05    C    S    N3   C17    60.50  30.0  2
 KYZ  Var_06    H1   C4   O1   C3    -61.37  30.0  3
 KYZ  Var_07    H12  C17  N3   S     -64.39  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
 KYZ  plan-1  C5   0.020
 KYZ  plan-1  C    0.020
 KYZ  plan-1  C16  0.020
 KYZ  plan-1  C3   0.020
 KYZ  plan-1  O1   0.020
 KYZ  plan-1  C2   0.020
 KYZ  plan-1  C1   0.020
 KYZ  plan-1  N    0.020
 KYZ  plan-1  H15  0.020
 KYZ  plan-1  H16  0.020
 KYZ  plan-1  H17  0.020
 KYZ  plan-1  S    0.020
 KYZ  plan-2  N1   0.020
 KYZ  plan-2  C7   0.020
 KYZ  plan-2  C8   0.020
 KYZ  plan-2  N2   0.020
 KYZ  plan-2  C9   0.020
 KYZ  plan-2  C10  0.020
 KYZ  plan-2  C11  0.020
 KYZ  plan-2  C12  0.020
 KYZ  plan-2  C13  0.020
 KYZ  plan-2  C14  0.020
 KYZ  plan-2  C15  0.020
 KYZ  plan-2  O2   0.020
 KYZ  plan-2  H6   0.020
 KYZ  plan-2  H7   0.020
 KYZ  plan-2  H8   0.020
 KYZ  plan-2  H10  0.020
 KYZ  plan-2  H11  0.020
 KYZ  plan-3  O3   0.020
 KYZ  plan-3  C5   0.020
 KYZ  plan-3  C6   0.020
 KYZ  plan-3  C7   0.020
 KYZ  plan-3  N    0.020
 KYZ  plan-3  H18  0.020

