# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:22:09 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: ~{N}-[5-(azepan-1-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)N4CCCCCC4
#
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
 5WJ  5WJ  ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide  ligand  59  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5WJ
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
 5WJ  C10  C  CH2   0  -0.437   5.5468   3.1170  -1.4127
 5WJ  C7   C  CH2   0  -0.283   2.7521   1.9261   0.0797
 5WJ  C1   C  CR6   0   0.296   0.6786  -2.2311   0.4226
 5WJ  C2   C  CR6   0   0.358   1.2484  -3.3907  -0.1430
 5WJ  C3   C  CH3   0  -0.441   0.8726  -5.4574  -1.2489
 5WJ  C4   C  CR16  0  -0.376   2.6298  -3.5325  -0.1864
 5WJ  C5   C  CR16  0  -0.249   3.4539  -2.5404   0.3241
 5WJ  C6   C  CR6   0  -0.198   2.8880  -1.4041   0.8749
 5WJ  C16  C  CR6   0   0.515  -3.5799   2.1909  -1.3620
 5WJ  N3   N  NR16  0  -0.505  -2.4073   1.7243  -0.8461
 5WJ  N2   N  N     0  -0.231  -2.2095   0.6128  -0.1331
 5WJ  C17  C  CR66  0  -0.055  -4.7304   1.3341  -1.0736
 5WJ  C22  C  CR66  0   0.122  -4.5478   0.1627  -0.3261
 5WJ  C21  C  CR16  0  -0.332  -5.6531  -0.6517  -0.0534
 5WJ  C20  C  CR16  0  -0.225  -6.9017  -0.2980  -0.5211
 5WJ  C19  C  CR16  0  -0.243  -7.0763   0.8703  -1.2666
 5WJ  C18  C  CR16  0  -0.272  -5.9971   1.6836  -1.5417
 5WJ  C15  C  CR6   0   0.202  -3.2100  -0.1465   0.1281
 5WJ  C14  C  CH2   0  -0.663  -2.9419  -1.3864   0.9361
 5WJ  C    C  C     0   0.531  -1.4800  -1.4735   1.3248
 5WJ  O    O  O     0  -0.455  -1.0497  -0.9972   2.3565
 5WJ  C13  C  CR16  0  -0.280   1.5059  -1.2457   0.9306
 5WJ  O1   O  O2    0  -0.462   0.3783  -4.2901  -0.6132
 5WJ  S    S  S     0   1.369   3.9135  -0.0699   1.4199
 5WJ  O2   O  OS    0  -0.657   3.2785   0.5397   2.5785
 5WJ  O3   O  OS    0  -0.654   5.2724  -0.5768   1.5364
 5WJ  N1   N  N     0  -0.564   3.9056   1.0404   0.2127
 5WJ  C12  C  CH2   0  -0.324   4.6819   0.7396  -0.9917
 5WJ  C11  C  CH2   0  -0.404   5.8863   1.6621  -1.1075
 5WJ  C9   C  CH2   0  -0.430   4.4646   3.7526  -0.5386
 5WJ  C8   C  CH2   0  -0.474   3.0749   3.1552  -0.7662
 5WJ  H1   H  HCH2  0   0.230   6.4627   3.7084  -1.3331
 5WJ  H2   H  HCH2  0   0.215   5.2278   3.1999  -2.4571
 5WJ  H3   H  HCH2  0   0.232   1.8968   1.4018  -0.3639
 5WJ  H4   H  HCH2  0   0.262   2.4590   2.2519   1.0751
 5WJ  H5   H  HCH3  0   0.269   0.0013  -6.0289  -1.5557
 5WJ  H6   H  HCH3  0   0.239   1.4669  -5.2132  -2.1319
 5WJ  H7   H  HCH3  0   0.238   1.4727  -6.0634  -0.5669
 5WJ  H8   H  HCR6  0   0.297   3.0850  -4.4180  -0.6069
 5WJ  H9   H  HCR6  0   0.285   4.5258  -2.6756   0.2913
 5WJ  H10  H  HNR6  0   0.421  -1.5696   2.2658  -1.0092
 5WJ  H11  H  HCR6  0   0.275  -5.5378  -1.5596   0.5235
 5WJ  H12  H  HCR6  0   0.277  -7.7526  -0.9310  -0.3075
 5WJ  H13  H  HCR6  0   0.275  -8.0605   1.1368  -1.6273
 5WJ  H14  H  HCR6  0   0.272  -6.1260   2.5897  -2.1181
 5WJ  H15  H  HCH2  0   0.303  -3.5435  -1.3685   1.8469
 5WJ  H16  H  HCH2  0   0.295  -3.2545  -2.2693   0.3709
 5WJ  H17  H  HNH1  0   0.416  -1.1914  -2.5427  -0.3707
 5WJ  H18  H  HCR6  0   0.292   1.0734  -0.3552   1.3608
 5WJ  H19  H  HCH2  0   0.265   5.0206  -0.2966  -0.9770
 5WJ  H20  H  HCH2  0   0.253   4.0276   0.8192  -1.8637
 5WJ  H21  H  HCH2  0   0.230   6.5425   1.2784  -1.8933
 5WJ  H22  H  HCH2  0   0.223   6.4504   1.5935  -0.1738
 5WJ  H23  H  HCH2  0   0.222   4.7371   3.6916   0.5195
 5WJ  H24  H  HCH2  0   0.234   4.4248   4.8173  -0.7797
 5WJ  H25  H  HCH2  0   0.232   2.9529   2.9259  -1.8281
 5WJ  H26  H  HCH2  0   0.255   2.3046   3.8951  -0.5381
 5WJ  N    N  NH1   0  -0.718  -0.7139  -2.1134   0.4072
 5WJ  O4   O  O     0  -0.468  -3.6261   3.2316  -2.0007

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
 5WJ  C19  C20  aromatic  1.397  0.020  1.397
 5WJ  C19  C18  aromatic  1.379  0.020  1.379
 5WJ  C20  C21  aromatic  1.379  0.020  1.379
 5WJ  C18  C17  aromatic  1.395  0.020  1.395
 5WJ  C8   C9   single    1.530  0.020  1.530
 5WJ  C8   C7   single    1.527  0.020  1.527
 5WJ  C9   C10  single    1.529  0.020  1.529
 5WJ  C21  C22  aromatic  1.400  0.020  1.400
 5WJ  C17  C22  aromatic  1.402  0.020  1.402
 5WJ  C17  C16  single    1.463  0.020  1.463
 5WJ  C7   N1   single    1.460  0.020  1.460
 5WJ  O4   C16  double    1.222  0.020  1.222
 5WJ  C22  C15  single    1.446  0.020  1.446
 5WJ  C16  N3   single    1.363  0.020  1.363
 5WJ  C10  C11  single    1.525  0.020  1.525
 5WJ  O    C    double    1.215  0.020  1.215
 5WJ  C3   O1   single    1.418  0.020  1.418
 5WJ  N1   C12  single    1.464  0.020  1.464
 5WJ  N1   S    single    1.640  0.020  1.640
 5WJ  C4   C5   aromatic  1.387  0.020  1.387
 5WJ  C4   C2   aromatic  1.389  0.020  1.389
 5WJ  O1   C2   single    1.337  0.020  1.337
 5WJ  C5   C6   aromatic  1.384  0.020  1.384
 5WJ  C2   C1   aromatic  1.410  0.020  1.410
 5WJ  C15  C14  single    1.504  0.020  1.504
 5WJ  C15  N2   double    1.283  0.020  1.283
 5WJ  C11  C12  single    1.522  0.020  1.522
 5WJ  N3   N2   single    1.335  0.020  1.335
 5WJ  O2   S    double    1.455  0.020  1.455
 5WJ  C6   C13  aromatic  1.392  0.020  1.392
 5WJ  C6   S    single    1.769  0.020  1.769
 5WJ  C    N    single    1.356  0.020  1.356
 5WJ  C    C14  single    1.515  0.020  1.515
 5WJ  C1   C13  aromatic  1.383  0.020  1.383
 5WJ  C1   N    single    1.398  0.020  1.398
 5WJ  S    O3   double    1.455  0.020  1.455
 5WJ  C10  H1   single    0.970  0.020  1.090
 5WJ  C10  H2   single    0.970  0.020  1.090
 5WJ  C7   H3   single    0.970  0.020  1.090
 5WJ  C7   H4   single    0.970  0.020  1.090
 5WJ  C3   H5   single    0.970  0.020  1.090
 5WJ  C3   H6   single    0.970  0.020  1.090
 5WJ  C3   H7   single    0.970  0.020  1.090
 5WJ  C4   H8   single    0.930  0.020  1.080
 5WJ  C5   H9   single    0.930  0.020  1.080
 5WJ  N3   H10  single    0.860  0.020  1.020
 5WJ  C21  H11  single    0.930  0.020  1.080
 5WJ  C20  H12  single    0.930  0.020  1.080
 5WJ  C19  H13  single    0.930  0.020  1.080
 5WJ  C18  H14  single    0.930  0.020  1.080
 5WJ  C14  H15  single    0.970  0.020  1.090
 5WJ  C14  H16  single    0.970  0.020  1.090
 5WJ  N    H17  single    0.860  0.020  1.020
 5WJ  C13  H18  single    0.930  0.020  1.080
 5WJ  C12  H19  single    0.970  0.020  1.090
 5WJ  C12  H20  single    0.970  0.020  1.090
 5WJ  C11  H21  single    0.970  0.020  1.090
 5WJ  C11  H22  single    0.970  0.020  1.090
 5WJ  C9   H23  single    0.970  0.020  1.090
 5WJ  C9   H24  single    0.970  0.020  1.090
 5WJ  C8   H25  single    0.970  0.020  1.090
 5WJ  C8   H26  single    0.970  0.020  1.090

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
 5WJ  H2   C10  H1   105.82  3.000
 5WJ  H2   C10  C9   107.91  3.000
 5WJ  H1   C10  C9   109.05  3.000
 5WJ  H2   C10  C11  109.14  3.000
 5WJ  H1   C10  C11  108.36  3.000
 5WJ  C9   C10  C11  116.08  3.000
 5WJ  H4   C7   H3   107.65  3.000
 5WJ  H4   C7   C8   108.84  3.000
 5WJ  H3   C7   C8   109.00  3.000
 5WJ  H4   C7   N1   108.13  3.000
 5WJ  H3   C7   N1   111.27  3.000
 5WJ  C8   C7   N1   111.82  3.000
 5WJ  C13  C1   N    122.68  3.000
 5WJ  N    C1   C2   117.87  3.000
 5WJ  C13  C1   C2   119.43  3.000
 5WJ  O1   C2   C4   124.57  3.000
 5WJ  O1   C2   C1   115.55  3.000
 5WJ  C4   C2   C1   119.88  3.000
 5WJ  H7   C3   H6   109.27  3.000
 5WJ  H7   C3   H5   108.98  3.000
 5WJ  H6   C3   H5   109.01  3.000
 5WJ  H7   C3   O1   111.62  3.000
 5WJ  H6   C3   O1   111.60  3.000
 5WJ  H5   C3   O1   106.27  3.000
 5WJ  H8   C4   C5   118.62  3.000
 5WJ  H8   C4   C2   120.97  3.000
 5WJ  C5   C4   C2   120.41  3.000
 5WJ  H9   C5   C6   121.36  3.000
 5WJ  H9   C5   C4   119.25  3.000
 5WJ  C6   C5   C4   119.40  3.000
 5WJ  S    C6   C13  118.51  3.000
 5WJ  S    C6   C5   120.33  3.000
 5WJ  C13  C6   C5   121.02  3.000
 5WJ  C17  C16  N3   113.66  3.000
 5WJ  N3   C16  O4   121.45  3.000
 5WJ  C17  C16  O4   124.89  3.000
 5WJ  H10  N3   N2   114.16  3.000
 5WJ  H10  N3   C16  117.94  3.000
 5WJ  N2   N3   C16  127.90  3.000
 5WJ  C15  N2   N3   119.07  3.000
 5WJ  C18  C17  C22  120.44  3.000
 5WJ  C22  C17  C16  119.48  3.000
 5WJ  C18  C17  C16  120.08  3.000
 5WJ  C15  C22  C21  123.01  3.000
 5WJ  C15  C22  C17  117.82  3.000
 5WJ  C21  C22  C17  119.17  3.000
 5WJ  H11  C21  C20  119.50  3.000
 5WJ  H11  C21  C22  120.53  3.000
 5WJ  C20  C21  C22  119.96  3.000
 5WJ  H12  C20  C19  119.76  3.000
 5WJ  H12  C20  C21  119.67  3.000
 5WJ  C19  C20  C21  120.57  3.000
 5WJ  H13  C19  C18  120.02  3.000
 5WJ  H13  C19  C20  119.86  3.000
 5WJ  C18  C19  C20  120.13  3.000
 5WJ  H14  C18  C19  120.47  3.000
 5WJ  H14  C18  C17  119.80  3.000
 5WJ  C19  C18  C17  119.73  3.000
 5WJ  C14  C15  C22  120.65  3.000
 5WJ  C14  C15  N2   117.28  3.000
 5WJ  C22  C15  N2   122.07  3.000
 5WJ  H16  C14  H15  106.66  3.000
 5WJ  H16  C14  C    111.21  3.000
 5WJ  H15  C14  C    108.57  3.000
 5WJ  H16  C14  C15  109.69  3.000
 5WJ  H15  C14  C15  109.66  3.000
 5WJ  C    C14  C15  110.93  3.000
 5WJ  N    C    O    124.02  3.000
 5WJ  N    C    C14  113.49  3.000
 5WJ  O    C    C14  122.48  3.000
 5WJ  H18  C13  C6   120.50  3.000
 5WJ  H18  C13  C1   119.63  3.000
 5WJ  C6   C13  C1   119.86  3.000
 5WJ  C3   O1   C2   118.99  3.000
 5WJ  N1   S    O3   107.41  3.000
 5WJ  O3   S    O2   119.32  3.000
 5WJ  N1   S    O2   107.48  3.000
 5WJ  O3   S    C6   107.66  3.000
 5WJ  O2   S    C6   107.96  3.000
 5WJ  N1   S    C6   106.32  3.000
 5WJ  C12  N1   S    117.63  3.000
 5WJ  S    N1   C7   118.78  3.000
 5WJ  C12  N1   C7   117.93  3.000
 5WJ  H20  C12  H19  105.42  3.000
 5WJ  H20  C12  C11  111.66  3.000
 5WJ  H19  C12  C11  109.35  3.000
 5WJ  H20  C12  N1   108.90  3.000
 5WJ  H19  C12  N1   110.42  3.000
 5WJ  C11  C12  N1   110.96  3.000
 5WJ  H22  C11  H21  106.40  3.000
 5WJ  H22  C11  C12  107.79  3.000
 5WJ  H21  C11  C12  108.48  3.000
 5WJ  H22  C11  C10  110.23  3.000
 5WJ  H21  C11  C10  108.94  3.000
 5WJ  C12  C11  C10  114.68  3.000
 5WJ  H24  C9   H23  106.07  3.000
 5WJ  H24  C9   C8   108.34  3.000
 5WJ  H23  C9   C8   110.38  3.000
 5WJ  H24  C9   C10  107.74  3.000
 5WJ  H23  C9   C10  110.69  3.000
 5WJ  C8   C9   C10  113.30  3.000
 5WJ  H26  C8   H25  105.44  3.000
 5WJ  H26  C8   C9   110.19  3.000
 5WJ  H25  C8   C9   109.14  3.000
 5WJ  H26  C8   C7   106.29  3.000
 5WJ  H25  C8   C7   110.22  3.000
 5WJ  C9   C8   C7   115.10  3.000
 5WJ  H17  N    C    117.08  3.000
 5WJ  H17  N    C1   116.38  3.000
 5WJ  C    N    C1   126.53  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
 5WJ  CONST_01  C5   C4   C2   C1      0.00   0.0  0
 5WJ  CONST_02  C5   C6   C13  C1      0.00   0.0  0
 5WJ  CONST_03  C6   C5   C4   C2      0.00   0.0  0
 5WJ  CONST_04  C6   C13  C1   C2      0.00   0.0  0
 5WJ  CONST_05  C13  C6   C5   C4      0.00   0.0  0
 5WJ  CONST_06  C13  C1   C2   C4      0.00   0.0  0
 5WJ  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 5WJ  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 5WJ  CONST_09  C19  C20  C21  C22     0.00   0.0  0
 5WJ  CONST_10  C19  C18  C17  C22     0.00   0.0  0
 5WJ  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 5WJ  CONST_12  C18  C17  C22  C21     0.00   0.0  0
 5WJ  CONST_13  C17  C16  N3   N2      0.00   0.0  0
 5WJ  CONST_14  S    C6   C13  C1    180.00   0.0  0
 5WJ  CONST_15  S    C6   C5   C4    180.00   0.0  0
 5WJ  CONST_16  N    C1   C2   C4    180.00   0.0  0
 5WJ  CONST_17  O1   C2   C4   C5    180.00   0.0  0
 5WJ  CONST_18  N    C1   C13  C6    180.00   0.0  0
 5WJ  CONST_19  O1   C2   C1   C13   180.00   0.0  0
 5WJ  CONST_20  N2   N3   C16  O4    180.00   0.0  0
 5WJ  CONST_21  H8   C4   C2   C1    180.00   0.0  0
 5WJ  CONST_22  H9   C5   C4   C2    180.00   0.0  0
 5WJ  CONST_23  H18  C13  C1   C2    180.00   0.0  0
 5WJ  CONST_24  H14  C18  C17  C16     0.00   0.0  0
 5WJ  CONST_25  H13  C19  C18  C17   180.00   0.0  0
 5WJ  CONST_26  H11  C21  C22  C17   180.00   0.0  0
 5WJ  CONST_27  H12  C20  C21  C22   180.00   0.0  0
 5WJ  CONST_28  H10  N3   C16  C17   180.00   0.0  0
 5WJ  CONST_32  O    C    N    C1      0.00   0.0  0
 5WJ  CONST_33  C14  C    N    C1    180.00   0.0  0
 5WJ  Var_01    N1   S    C6   C5     98.54  30.0  2
 5WJ  Var_02    C4   C2   O1   C3     -2.40  30.0  2
 5WJ  Var_03    C    C14  C15  N2      1.46  30.0  3
 5WJ  Var_04    O    C    C14  C15    90.31  30.0  1
 5WJ  Var_05    H5   C3   O1   C2   -179.37  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
 5WJ  plan-1  C1   0.020
 5WJ  plan-1  C2   0.020
 5WJ  plan-1  C4   0.020
 5WJ  plan-1  C5   0.020
 5WJ  plan-1  C6   0.020
 5WJ  plan-1  C13  0.020
 5WJ  plan-1  O1   0.020
 5WJ  plan-1  S    0.020
 5WJ  plan-1  H8   0.020
 5WJ  plan-1  H9   0.020
 5WJ  plan-1  H18  0.020
 5WJ  plan-1  N    0.020
 5WJ  plan-2  C16  0.020
 5WJ  plan-2  N3   0.020
 5WJ  plan-2  N2   0.020
 5WJ  plan-2  C17  0.020
 5WJ  plan-2  C22  0.020
 5WJ  plan-2  C21  0.020
 5WJ  plan-2  C20  0.020
 5WJ  plan-2  C19  0.020
 5WJ  plan-2  C18  0.020
 5WJ  plan-2  C15  0.020
 5WJ  plan-2  C14  0.020
 5WJ  plan-2  H10  0.020
 5WJ  plan-2  H11  0.020
 5WJ  plan-2  H12  0.020
 5WJ  plan-2  H13  0.020
 5WJ  plan-2  H14  0.020
 5WJ  plan-2  O4   0.020
 5WJ  plan-3  C1   0.020
 5WJ  plan-3  C14  0.020
 5WJ  plan-3  C    0.020
 5WJ  plan-3  O    0.020
 5WJ  plan-3  H17  0.020
 5WJ  plan-3  N    0.020

