# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 06:18:09 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: ~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)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)N4CCc5ccccc5CC4
#
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
 L0K  L0K  ~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide  ligand  63  37  .  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_L0K
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
 L0K  O3   O  O     0  -0.446  -0.6878  -1.0292   0.5293
 L0K  C4   C  CH3   0  -0.441   0.1188   4.8896   1.6274
 L0K  C5   C  CR6   0   0.298   0.0185   1.6814  -0.0870
 L0K  O4   O  OS    0  -0.654   1.8667  -0.3364  -3.4573
 L0K  C6   C  C     0   0.532  -1.4204  -0.0998   0.8031
 L0K  N1   N  N     0  -0.234  -3.5873  -0.4723  -0.7147
 L0K  C7   C  CH2   0  -0.664  -2.7476  -0.2964   1.5084
 L0K  C8   C  CR6   0   0.206  -3.8684  -0.5294   0.5356
 L0K  N2   N  NR16  0  -0.506  -4.5603  -0.6723  -1.6075
 L0K  C9   C  CR66  0   0.121  -5.2074  -0.8009   1.0103
 L0K  C10  C  CR66  0  -0.055  -6.2126  -1.0017   0.0549
 L0K  C11  C  CR16  0  -0.272  -7.5244  -1.2604   0.4525
 L0K  C12  C  CR16  0  -0.244  -7.8335  -1.3193   1.7952
 L0K  N3   N  N     0  -0.560   3.7655  -0.4667  -1.8333
 L0K  C13  C  CR16  0  -0.225  -6.8362  -1.1221   2.7529
 L0K  C14  C  CR16  0  -0.333  -5.5362  -0.8658   2.3694
 L0K  C15  C  CR6   0   0.514  -5.8761  -0.9365  -1.3675
 L0K  O    O  OS    0  -0.655   3.6768   1.4008  -3.4889
 L0K  C26  C  CH2   0  -0.346   3.1221  -1.5448  -1.0777
 L0K  C25  C  CH2   0  -0.532   2.9906  -1.2738   0.4176
 L0K  C24  C  CR6   0   0.093   4.2175  -1.5792   1.2409
 L0K  C23  C  CR16  0  -0.304   4.0276  -2.0585   2.5376
 L0K  C22  C  CR16  0  -0.259   5.0927  -2.3587   3.3711
 L0K  C21  C  CR16  0  -0.259   6.3885  -2.1828   2.9074
 L0K  C20  C  CR16  0  -0.304   6.5899  -1.7066   1.6221
 L0K  C19  C  CR6   0   0.089   5.5252  -1.4002   0.7732
 L0K  C18  C  CH2   0  -0.547   5.8623  -0.8978  -0.6113
 L0K  C17  C  CH2   0  -0.301   4.9303   0.1537  -1.2005
 L0K  C    C  CR6   0  -0.221   1.8686   1.5055  -1.6065
 L0K  C16  C  CR16  0  -0.273   0.7002   0.9784  -1.0632
 L0K  C3   C  CR6   0   0.360   0.4903   2.9516   0.3075
 L0K  O1   O  O2    0  -0.463  -0.2437   3.5764   1.2330
 L0K  C2   C  CR16  0  -0.378   1.6430   3.4728  -0.2668
 L0K  C1   C  CR16  0  -0.239   2.3455   2.7440  -1.2150
 L0K  N    N  NH1   0  -0.720  -1.1420   1.1988   0.5214
 L0K  O2   O  O     0  -0.468  -6.6702  -1.0981  -2.2821
 L0K  H1   H  HCH3  0   0.269  -0.6311   5.2107   2.3446
 L0K  H2   H  HCH3  0   0.239   1.0997   4.9085   2.1066
 L0K  H3   H  HCH3  0   0.240   0.1204   5.5764   0.7786
 L0K  H4   H  HCH2  0   0.302  -2.6515  -1.1577   2.1729
 L0K  H5   H  HCH2  0   0.294  -2.9867   0.5610   2.1438
 L0K  H6   H  HNR6  0   0.425  -4.2572  -0.6099  -2.5697
 L0K  H7   H  HCR6  0   0.273  -8.2915  -1.4116  -0.2945
 L0K  H8   H  HCR6  0   0.274  -8.8492  -1.5194   2.1083
 L0K  H9   H  HCR6  0   0.277  -7.0835  -1.1713   3.8049
 L0K  H10  H  HCR6  0   0.275  -4.7775  -0.7178   3.1258
 L0K  H11  H  HCH2  0   0.285   2.1396  -1.7373  -1.5031
 L0K  H12  H  HCH2  0   0.271   3.6931  -2.4614  -1.2426
 L0K  H13  H  HCH2  0   0.261   2.6713  -0.2409   0.5838
 L0K  H14  H  HCH2  0   0.269   2.1653  -1.8832   0.7895
 L0K  H15  H  HCR6  0   0.247   3.0154  -2.2048   2.8969
 L0K  H16  H  HCR6  0   0.252   4.9100  -2.7304   4.3711
 L0K  H17  H  HCR6  0   0.252   7.2367  -2.4095   3.5405
 L0K  H18  H  HCR6  0   0.248   7.6026  -1.5623   1.2634
 L0K  H19  H  HCH2  0   0.274   6.8561  -0.4490  -0.5696
 L0K  H20  H  HCH2  0   0.266   5.9518  -1.7306  -1.3152
 L0K  H21  H  HCH2  0   0.281   5.4781   0.7073  -1.9591
 L0K  H22  H  HCH2  0   0.241   4.6438   0.8691  -0.4190
 L0K  H23  H  HCR6  0   0.295   0.3207   0.0253  -1.3974
 L0K  H24  H  HCR6  0   0.299   2.0179   4.4445   0.0225
 L0K  H25  H  HCR6  0   0.287   3.2477   3.1604  -1.6408
 L0K  H26  H  HNH1  0   0.417  -1.7870   1.8918   0.8697
 L0K  S    S  S     0   1.373   2.7977   0.5189  -2.7374

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
 L0K  O4   S    double    1.455  0.020  1.455
 L0K  C7   C6   single    1.516  0.020  1.516
 L0K  C7   C8   single    1.502  0.020  1.502
 L0K  O1   C4   single    1.418  0.020  1.418
 L0K  O1   C3   single    1.336  0.020  1.336
 L0K  N    C5   single    1.396  0.020  1.396
 L0K  N    C6   single    1.358  0.020  1.358
 L0K  N1   C8   double    1.283  0.020  1.283
 L0K  N1   N2   single    1.336  0.020  1.336
 L0K  C5   C3   aromatic  1.411  0.020  1.411
 L0K  C5   C16  aromatic  1.383  0.020  1.383
 L0K  C3   C2   aromatic  1.389  0.020  1.389
 L0K  C16  C    aromatic  1.392  0.020  1.392
 L0K  C6   O3   double    1.215  0.020  1.215
 L0K  C2   C1   aromatic  1.387  0.020  1.387
 L0K  C    C1   aromatic  1.384  0.020  1.384
 L0K  C    S    single    1.765  0.020  1.765
 L0K  S    O    double    1.454  0.020  1.454
 L0K  S    N3   single    1.651  0.020  1.651
 L0K  C8   C9   single    1.446  0.020  1.446
 L0K  N2   C15  single    1.363  0.020  1.363
 L0K  C17  C18  single    1.524  0.020  1.524
 L0K  C17  N3   single    1.464  0.020  1.464
 L0K  C18  C19  single    1.511  0.020  1.511
 L0K  N3   C26  single    1.465  0.020  1.465
 L0K  C9   C14  aromatic  1.400  0.020  1.400
 L0K  C9   C10  aromatic  1.401  0.020  1.401
 L0K  C15  C10  single    1.463  0.020  1.463
 L0K  C15  O2   double    1.222  0.020  1.222
 L0K  C14  C13  aromatic  1.379  0.020  1.379
 L0K  C19  C20  aromatic  1.396  0.020  1.396
 L0K  C19  C24  aromatic  1.400  0.020  1.400
 L0K  C10  C11  aromatic  1.395  0.020  1.395
 L0K  C26  C25  single    1.525  0.020  1.525
 L0K  C20  C21  aromatic  1.385  0.020  1.385
 L0K  C25  C24  single    1.509  0.020  1.509
 L0K  C24  C23  aromatic  1.395  0.020  1.395
 L0K  C13  C12  aromatic  1.397  0.020  1.397
 L0K  C11  C12  aromatic  1.379  0.020  1.379
 L0K  C21  C22  aromatic  1.387  0.020  1.387
 L0K  C23  C22  aromatic  1.385  0.020  1.385
 L0K  C4   H1   single    0.970  0.020  1.090
 L0K  C4   H2   single    0.970  0.020  1.090
 L0K  C4   H3   single    0.970  0.020  1.090
 L0K  C7   H4   single    0.970  0.020  1.090
 L0K  C7   H5   single    0.970  0.020  1.090
 L0K  N2   H6   single    0.860  0.020  1.020
 L0K  C11  H7   single    0.930  0.020  1.080
 L0K  C12  H8   single    0.930  0.020  1.080
 L0K  C13  H9   single    0.930  0.020  1.080
 L0K  C14  H10  single    0.930  0.020  1.080
 L0K  C26  H11  single    0.970  0.020  1.090
 L0K  C26  H12  single    0.970  0.020  1.090
 L0K  C25  H13  single    0.970  0.020  1.090
 L0K  C25  H14  single    0.970  0.020  1.090
 L0K  C23  H15  single    0.930  0.020  1.080
 L0K  C22  H16  single    0.930  0.020  1.080
 L0K  C21  H17  single    0.930  0.020  1.080
 L0K  C20  H18  single    0.930  0.020  1.080
 L0K  C18  H19  single    0.970  0.020  1.090
 L0K  C18  H20  single    0.970  0.020  1.090
 L0K  C17  H21  single    0.970  0.020  1.090
 L0K  C17  H22  single    0.970  0.020  1.090
 L0K  C16  H23  single    0.930  0.020  1.080
 L0K  C2   H24  single    0.930  0.020  1.080
 L0K  C1   H25  single    0.930  0.020  1.080
 L0K  N    H26  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
 L0K  H3   C4   H2   109.21  3.000
 L0K  H3   C4   H1   109.17  3.000
 L0K  H2   C4   H1   108.99  3.000
 L0K  H3   C4   O1   111.50  3.000
 L0K  H2   C4   O1   111.57  3.000
 L0K  H1   C4   O1   106.31  3.000
 L0K  N    C5   C3   117.85  3.000
 L0K  C3   C5   C16  119.35  3.000
 L0K  N    C5   C16  122.79  3.000
 L0K  N    C6   C7   113.59  3.000
 L0K  N    C6   O3   124.15  3.000
 L0K  C7   C6   O3   122.26  3.000
 L0K  N2   N1   C8   119.03  3.000
 L0K  H5   C7   H4   106.50  3.000
 L0K  H5   C7   C8   109.55  3.000
 L0K  H4   C7   C8   109.71  3.000
 L0K  H5   C7   C6   111.10  3.000
 L0K  H4   C7   C6   107.96  3.000
 L0K  C8   C7   C6   111.85  3.000
 L0K  C9   C8   C7   120.48  3.000
 L0K  C9   C8   N1   122.08  3.000
 L0K  C7   C8   N1   117.44  3.000
 L0K  H6   N2   C15  117.97  3.000
 L0K  H6   N2   N1   114.12  3.000
 L0K  C15  N2   N1   127.91  3.000
 L0K  C14  C9   C10  119.13  3.000
 L0K  C10  C9   C8   117.85  3.000
 L0K  C14  C9   C8   123.01  3.000
 L0K  C15  C10  C11  120.10  3.000
 L0K  C11  C10  C9   120.46  3.000
 L0K  C15  C10  C9   119.44  3.000
 L0K  H7   C11  C12  120.50  3.000
 L0K  H7   C11  C10  119.75  3.000
 L0K  C12  C11  C10  119.75  3.000
 L0K  H8   C12  C13  119.89  3.000
 L0K  H8   C12  C11  120.01  3.000
 L0K  C13  C12  C11  120.10  3.000
 L0K  C17  N3   C26  116.00  3.000
 L0K  C26  N3   S    117.66  3.000
 L0K  C17  N3   S    116.76  3.000
 L0K  H9   C13  C14  119.63  3.000
 L0K  H9   C13  C12  119.81  3.000
 L0K  C14  C13  C12  120.56  3.000
 L0K  H10  C14  C13  119.47  3.000
 L0K  H10  C14  C9   120.53  3.000
 L0K  C13  C14  C9   120.00  3.000
 L0K  O2   C15  C10  124.91  3.000
 L0K  O2   C15  N2   121.40  3.000
 L0K  C10  C15  N2   113.69  3.000
 L0K  H12  C26  H11  105.34  3.000
 L0K  H12  C26  C25  110.01  3.000
 L0K  H11  C26  C25  109.69  3.000
 L0K  H12  C26  N3   108.06  3.000
 L0K  H11  C26  N3   108.97  3.000
 L0K  C25  C26  N3   114.37  3.000
 L0K  H14  C25  H13  104.76  3.000
 L0K  H14  C25  C24  108.42  3.000
 L0K  H13  C25  C24  110.22  3.000
 L0K  H14  C25  C26  107.46  3.000
 L0K  H13  C25  C26  110.00  3.000
 L0K  C24  C25  C26  115.39  3.000
 L0K  C19  C24  C23  118.77  3.000
 L0K  C23  C24  C25  117.77  3.000
 L0K  C19  C24  C25  123.46  3.000
 L0K  H15  C23  C22  119.29  3.000
 L0K  H15  C23  C24  118.78  3.000
 L0K  C22  C23  C24  121.93  3.000
 L0K  H16  C22  C21  120.66  3.000
 L0K  H16  C22  C23  120.03  3.000
 L0K  C21  C22  C23  119.31  3.000
 L0K  H17  C21  C20  120.05  3.000
 L0K  H17  C21  C22  120.65  3.000
 L0K  C20  C21  C22  119.30  3.000
 L0K  H18  C20  C19  118.83  3.000
 L0K  H18  C20  C21  119.25  3.000
 L0K  C19  C20  C21  121.92  3.000
 L0K  C18  C19  C20  117.39  3.000
 L0K  C20  C19  C24  118.76  3.000
 L0K  C18  C19  C24  123.84  3.000
 L0K  H20  C18  H19  105.26  3.000
 L0K  H20  C18  C17  109.06  3.000
 L0K  H19  C18  C17  106.74  3.000
 L0K  H20  C18  C19  110.77  3.000
 L0K  H19  C18  C19  107.75  3.000
 L0K  C17  C18  C19  116.58  3.000
 L0K  H22  C17  H21  107.24  3.000
 L0K  H22  C17  C18  109.52  3.000
 L0K  H21  C17  C18  108.24  3.000
 L0K  H22  C17  N3   112.11  3.000
 L0K  H21  C17  N3   108.37  3.000
 L0K  C18  C17  N3   111.19  3.000
 L0K  C1   C    C16  121.18  3.000
 L0K  C1   C    S    120.01  3.000
 L0K  C16  C    S    118.70  3.000
 L0K  H23  C16  C    120.58  3.000
 L0K  H23  C16  C5   119.63  3.000
 L0K  C    C16  C5   119.79  3.000
 L0K  C2   C3   O1   124.51  3.000
 L0K  C2   C3   C5   119.97  3.000
 L0K  O1   C3   C5   115.52  3.000
 L0K  C3   O1   C4   119.02  3.000
 L0K  H24  C2   C1   118.66  3.000
 L0K  H24  C2   C3   120.96  3.000
 L0K  C1   C2   C3   120.38  3.000
 L0K  H25  C1   C2   119.31  3.000
 L0K  H25  C1   C    121.40  3.000
 L0K  C2   C1   C    119.28  3.000
 L0K  H26  N    C6   117.02  3.000
 L0K  H26  N    C5   116.39  3.000
 L0K  C6   N    C5   126.26  3.000
 L0K  C    S    O    108.07  3.000
 L0K  O    S    N3   106.89  3.000
 L0K  C    S    N3   106.94  3.000
 L0K  N3   S    O4   107.17  3.000
 L0K  O    S    O4   119.18  3.000
 L0K  C    S    O4   107.99  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
 L0K  CONST_01  C1   C2   C3   C5      0.00   0.0  0
 L0K  CONST_02  C1   C    C16  C5      0.00   0.0  0
 L0K  CONST_03  C12  C13  C14  C9      0.00   0.0  0
 L0K  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 L0K  CONST_05  C13  C14  C9   C10     0.00   0.0  0
 L0K  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 L0K  CONST_07  C14  C9   C10  C11     0.00   0.0  0
 L0K  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 L0K  CONST_09  C21  C22  C23  C24     0.00   0.0  0
 L0K  CONST_10  C20  C21  C22  C23     0.00   0.0  0
 L0K  CONST_11  C19  C20  C21  C22     0.00   0.0  0
 L0K  CONST_12  C3   C5   C16  C       0.00   0.0  0
 L0K  CONST_13  C3   C2   C1   C       0.00   0.0  0
 L0K  CONST_14  C2   C3   C5   C16     0.00   0.0  0
 L0K  CONST_15  C2   C1   C    C16     0.00   0.0  0
 L0K  CONST_16  C10  C15  N2   N1      0.00   0.0  0
 L0K  CONST_17  S    C    C16  C5    180.00   0.0  0
 L0K  CONST_18  C2   C1   C    S     180.00   0.0  0
 L0K  CONST_19  N    C5   C16  C     180.00   0.0  0
 L0K  CONST_20  O1   C3   C5   C16   180.00   0.0  0
 L0K  CONST_21  C1   C2   C3   O1    180.00   0.0  0
 L0K  CONST_22  N    C5   C3   C2    180.00   0.0  0
 L0K  CONST_23  O2   C15  N2   N1    180.00   0.0  0
 L0K  CONST_24  H24  C2   C3   C5    180.00   0.0  0
 L0K  CONST_25  H10  C14  C9   C8      0.00   0.0  0
 L0K  CONST_26  H9   C13  C14  C9    180.00   0.0  0
 L0K  CONST_27  H7   C11  C10  C9    180.00   0.0  0
 L0K  CONST_28  H8   C12  C11  C10   180.00   0.0  0
 L0K  CONST_29  H16  C22  C23  C24   180.00   0.0  0
 L0K  CONST_30  H17  C21  C22  C23   180.00   0.0  0
 L0K  CONST_31  H18  C20  C21  C22   180.00   0.0  0
 L0K  CONST_32  H15  C23  C22  C21   180.00   0.0  0
 L0K  CONST_33  H25  C1   C    C16   180.00   0.0  0
 L0K  CONST_34  H23  C16  C5   C3    180.00   0.0  0
 L0K  CONST_35  H6   N2   C15  C10   180.00   0.0  0
 L0K  CONST_39  C5   N    C6   O3      0.00   0.0  0
 L0K  CONST_40  C7   C6   N    C5    180.00   0.0  0
 L0K  Var_01    C16  C    S    N3    -84.00  30.0  2
 L0K  Var_02    C5   C3   O1   C4   -176.39  30.0  2
 L0K  Var_03    N1   C8   C7   C6     -3.10  30.0  3
 L0K  Var_04    C8   C7   C6   O3    -89.03  30.0  1
 L0K  Var_05    H1   C4   O1   C3    177.56  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
 L0K  plan-1  C5   0.020
 L0K  plan-1  C    0.020
 L0K  plan-1  C16  0.020
 L0K  plan-1  C3   0.020
 L0K  plan-1  O1   0.020
 L0K  plan-1  C2   0.020
 L0K  plan-1  C1   0.020
 L0K  plan-1  N    0.020
 L0K  plan-1  H23  0.020
 L0K  plan-1  H24  0.020
 L0K  plan-1  H25  0.020
 L0K  plan-1  S    0.020
 L0K  plan-2  N1   0.020
 L0K  plan-2  C7   0.020
 L0K  plan-2  C8   0.020
 L0K  plan-2  N2   0.020
 L0K  plan-2  C9   0.020
 L0K  plan-2  C10  0.020
 L0K  plan-2  C11  0.020
 L0K  plan-2  C12  0.020
 L0K  plan-2  C13  0.020
 L0K  plan-2  C14  0.020
 L0K  plan-2  C15  0.020
 L0K  plan-2  O2   0.020
 L0K  plan-2  H6   0.020
 L0K  plan-2  H7   0.020
 L0K  plan-2  H8   0.020
 L0K  plan-2  H9   0.020
 L0K  plan-2  H10  0.020
 L0K  plan-3  C25  0.020
 L0K  plan-3  C24  0.020
 L0K  plan-3  C23  0.020
 L0K  plan-3  C22  0.020
 L0K  plan-3  C21  0.020
 L0K  plan-3  C20  0.020
 L0K  plan-3  C19  0.020
 L0K  plan-3  C18  0.020
 L0K  plan-3  H15  0.020
 L0K  plan-3  H16  0.020
 L0K  plan-3  H17  0.020
 L0K  plan-3  H18  0.020
 L0K  plan-4  O3   0.020
 L0K  plan-4  C5   0.020
 L0K  plan-4  C6   0.020
 L0K  plan-4  C7   0.020
 L0K  plan-4  N    0.020
 L0K  plan-4  H26  0.020

