# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 15:17:18 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: ~{N}-[5-(azocan-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)N4CCCCCCC4
#
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
 KUE  KUE  ~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide  ligand  62  34  .  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_KUE
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
 KUE  O3   O  O     0  -0.454   1.1572   0.7395  -2.1349
 KUE  C4   C  CH3   0  -0.439  -0.4322   5.2619   1.7025
 KUE  C5   C  CR6   0   0.298  -0.4575   2.1604  -0.2038
 KUE  O4   O  OS    0  -0.654  -5.1496   0.8528  -1.3555
 KUE  C6   C  C     0   0.536   1.6459   1.3280  -1.1910
 KUE  N1   N  N     0  -0.232   2.7100  -0.6211   0.2928
 KUE  C7   C  CH2   0  -0.665   3.1418   1.3668  -0.9495
 KUE  C8   C  CR6   0   0.206   3.6052   0.1919  -0.1354
 KUE  N2   N  NR16  0  -0.506   3.0873  -1.6770   1.0186
 KUE  C9   C  CR6   0   0.514   4.3512  -2.0337   1.3842
 KUE  C10  C  CR66  0  -0.055   5.3834  -1.1143   0.9045
 KUE  C11  C  CR16  0  -0.272   6.7252  -1.3510   1.2036
 KUE  C12  C  CR16  0  -0.243   7.6916  -0.4779   0.7502
 KUE  N3   N  N     0  -0.557  -3.9450  -0.9051  -0.0577
 KUE  C13  C  CR16  0  -0.225   7.3279   0.6392  -0.0053
 KUE  C14  C  CR16  0  -0.333   6.0039   0.8800  -0.3081
 KUE  C15  C  CR66  0   0.121   5.0116   0.0023   0.1442
 KUE  O    O  OS    0  -0.657  -3.2241  -0.3807  -2.3940
 KUE  C23  C  CH2   0  -0.294  -2.7858  -1.7698   0.1621
 KUE  C22  C  CH2   0  -0.464  -3.1708  -3.1001   0.7880
 KUE  C21  C  CH2   0  -0.428  -4.1275  -3.9652  -0.0239
 KUE  C20  C  CH2   0  -0.428  -5.5277  -3.4025  -0.2919
 KUE  C19  C  CH2   0  -0.449  -6.2233  -2.7699   0.9235
 KUE  C18  C  CH2   0  -0.412  -6.1792  -1.2437   0.9868
 KUE  C17  C  CH2   0  -0.323  -4.8002  -0.6108   1.0966
 KUE  C    C  CR6   0  -0.197  -2.7208   1.4712  -0.6223
 KUE  C16  C  CR16  0  -0.289  -1.3506   1.2511  -0.7441
 KUE  C3   C  CR6   0   0.357  -0.9541   3.2987   0.4684
 KUE  O1   O  O2    0  -0.467  -0.0240   4.1232   0.9628
 KUE  C2   C  CR16  0  -0.375  -2.3229   3.5007   0.5768
 KUE  C1   C  CR16  0  -0.249  -3.2128   2.5890   0.0273
 KUE  N    N  NH1   0  -0.721   0.9291   2.0116  -0.2647
 KUE  O2   O  O     0  -0.468   4.5629  -3.0356   2.0514
 KUE  H1   H  HCH3  0   0.269   0.4786   5.7688   2.0078
 KUE  H2   H  HCH3  0   0.238  -1.0310   5.9431   1.0946
 KUE  H3   H  HCH3  0   0.239  -0.9992   4.9803   2.5922
 KUE  H4   H  HCH2  0   0.303   3.6408   1.3600  -1.9208
 KUE  H5   H  HCH2  0   0.295   3.4393   2.2952  -0.4535
 KUE  H6   H  HNR6  0   0.424   2.3234  -2.2709   1.3111
 KUE  H7   H  HCR6  0   0.272   7.0001  -2.2187   1.7877
 KUE  H8   H  HCR6  0   0.275   8.7331  -0.6573   0.9798
 KUE  H9   H  HCR6  0   0.277   8.0901   1.3218  -0.3566
 KUE  H10  H  HCR6  0   0.275   5.7408   1.7513  -0.8928
 KUE  H11  H  HCH2  0   0.258  -2.3107  -1.9647  -0.7984
 KUE  H12  H  HCH2  0   0.240  -2.0482  -1.2679   0.8010
 KUE  H13  H  HCH2  0   0.251  -2.2371  -3.6505   0.9293
 KUE  H14  H  HCH2  0   0.231  -3.5635  -2.9470   1.7961
 KUE  H15  H  HCH2  0   0.220  -3.6588  -4.2192  -0.9794
 KUE  H16  H  HCH2  0   0.224  -4.2367  -4.9114   0.5149
 KUE  H17  H  HCH2  0   0.221  -5.4954  -2.6821  -1.1107
 KUE  H18  H  HCH2  0   0.225  -6.1377  -4.2332  -0.6568
 KUE  H19  H  HCH2  0   0.233  -7.2786  -3.0533   0.9126
 KUE  H20  H  HCH2  0   0.219  -5.8224  -3.1913   1.8516
 KUE  H21  H  HCH2  0   0.226  -6.6831  -0.8319   0.1090
 KUE  H22  H  HCH2  0   0.228  -6.7555  -0.9107   1.8549
 KUE  H23  H  HCH2  0   0.257  -4.2870  -0.9673   1.9913
 KUE  H24  H  HCH2  0   0.260  -4.9049   0.4674   1.2394
 KUE  H25  H  HCR6  0   0.295  -0.9821   0.3767  -1.2564
 KUE  H26  H  HCR6  0   0.297  -2.7176   4.3753   1.0740
 KUE  H27  H  HCR6  0   0.285  -4.2747   2.7740   0.1057
 KUE  H28  H  HNH1  0   0.419   1.4543   2.5079   0.4390
 KUE  S    S  S     0   1.368  -3.8363   0.2392  -1.2286

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
 KUE  C12  C13  aromatic  1.397  0.020  1.397
 KUE  C12  C11  aromatic  1.379  0.020  1.379
 KUE  C13  C14  aromatic  1.379  0.020  1.379
 KUE  C11  C10  aromatic  1.395  0.020  1.395
 KUE  C21  C22  single    1.524  0.020  1.524
 KUE  C21  C20  single    1.533  0.020  1.533
 KUE  C22  C23  single    1.520  0.020  1.520
 KUE  C14  C15  aromatic  1.400  0.020  1.400
 KUE  C10  C15  aromatic  1.401  0.020  1.401
 KUE  C10  C9   single    1.463  0.020  1.463
 KUE  C23  N3   single    1.463  0.020  1.463
 KUE  O2   C9   double    1.222  0.020  1.222
 KUE  C20  C19  single    1.537  0.020  1.537
 KUE  C15  C8   single    1.446  0.020  1.446
 KUE  C9   N2   single    1.363  0.020  1.363
 KUE  C19  C18  single    1.528  0.020  1.528
 KUE  N3   S    single    1.641  0.020  1.641
 KUE  N3   C17  single    1.466  0.020  1.466
 KUE  O3   C6   double    1.215  0.020  1.215
 KUE  O    S    double    1.455  0.020  1.455
 KUE  C4   O1   single    1.418  0.020  1.418
 KUE  C2   C1   aromatic  1.387  0.020  1.387
 KUE  C2   C3   aromatic  1.388  0.020  1.388
 KUE  O1   C3   single    1.338  0.020  1.338
 KUE  C1   C    aromatic  1.383  0.020  1.383
 KUE  C3   C5   aromatic  1.412  0.020  1.412
 KUE  C8   C7   single    1.503  0.020  1.503
 KUE  C8   N1   double    1.283  0.020  1.283
 KUE  N2   N1   single    1.336  0.020  1.336
 KUE  C6   N    single    1.356  0.020  1.356
 KUE  C6   C7   single    1.516  0.020  1.516
 KUE  C    C16  aromatic  1.393  0.020  1.393
 KUE  C    S    single    1.769  0.020  1.769
 KUE  C5   C16  aromatic  1.384  0.020  1.384
 KUE  C5   N    single    1.396  0.020  1.396
 KUE  S    O4   double    1.455  0.020  1.455
 KUE  C17  C18  single    1.521  0.020  1.521
 KUE  C4   H1   single    0.970  0.020  1.090
 KUE  C4   H2   single    0.970  0.020  1.090
 KUE  C4   H3   single    0.970  0.020  1.090
 KUE  C7   H4   single    0.970  0.020  1.090
 KUE  C7   H5   single    0.970  0.020  1.090
 KUE  N2   H6   single    0.860  0.020  1.020
 KUE  C11  H7   single    0.930  0.020  1.080
 KUE  C12  H8   single    0.930  0.020  1.080
 KUE  C13  H9   single    0.930  0.020  1.080
 KUE  C14  H10  single    0.930  0.020  1.080
 KUE  C23  H11  single    0.970  0.020  1.090
 KUE  C23  H12  single    0.970  0.020  1.090
 KUE  C22  H13  single    0.970  0.020  1.090
 KUE  C22  H14  single    0.970  0.020  1.090
 KUE  C21  H15  single    0.970  0.020  1.090
 KUE  C21  H16  single    0.970  0.020  1.090
 KUE  C20  H17  single    0.970  0.020  1.090
 KUE  C20  H18  single    0.970  0.020  1.090
 KUE  C19  H19  single    0.970  0.020  1.090
 KUE  C19  H20  single    0.970  0.020  1.090
 KUE  C18  H21  single    0.970  0.020  1.090
 KUE  C18  H22  single    0.970  0.020  1.090
 KUE  C17  H23  single    0.970  0.020  1.090
 KUE  C17  H24  single    0.970  0.020  1.090
 KUE  C16  H25  single    0.930  0.020  1.080
 KUE  C2   H26  single    0.930  0.020  1.080
 KUE  C1   H27  single    0.930  0.020  1.080
 KUE  N    H28  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
 KUE  H3   C4   H2   109.26  3.000
 KUE  H3   C4   H1   109.07  3.000
 KUE  H2   C4   H1   108.98  3.000
 KUE  H3   C4   O1   111.56  3.000
 KUE  H2   C4   O1   111.62  3.000
 KUE  H1   C4   O1   106.26  3.000
 KUE  N    C5   C3   117.13  3.000
 KUE  N    C5   C16  123.63  3.000
 KUE  C3   C5   C16  119.24  3.000
 KUE  N    C6   C7   113.57  3.000
 KUE  C7   C6   O3   122.22  3.000
 KUE  N    C6   O3   124.21  3.000
 KUE  N2   N1   C8   119.03  3.000
 KUE  H5   C7   H4   106.51  3.000
 KUE  H5   C7   C8   109.52  3.000
 KUE  H4   C7   C8   109.64  3.000
 KUE  H5   C7   C6   111.25  3.000
 KUE  H4   C7   C6   108.01  3.000
 KUE  C8   C7   C6   111.76  3.000
 KUE  C15  C8   C7   120.47  3.000
 KUE  C7   C8   N1   117.46  3.000
 KUE  C15  C8   N1   122.07  3.000
 KUE  H6   N2   C9   117.99  3.000
 KUE  H6   N2   N1   114.10  3.000
 KUE  C9   N2   N1   127.91  3.000
 KUE  O2   C9   C10  124.88  3.000
 KUE  O2   C9   N2   121.43  3.000
 KUE  C10  C9   N2   113.69  3.000
 KUE  C15  C10  C11  120.46  3.000
 KUE  C15  C10  C9   119.44  3.000
 KUE  C11  C10  C9   120.11  3.000
 KUE  H7   C11  C12  120.49  3.000
 KUE  H7   C11  C10  119.77  3.000
 KUE  C12  C11  C10  119.74  3.000
 KUE  H8   C12  C13  119.89  3.000
 KUE  H8   C12  C11  120.00  3.000
 KUE  C13  C12  C11  120.12  3.000
 KUE  C17  N3   C23  117.55  3.000
 KUE  C17  N3   S    117.42  3.000
 KUE  C23  N3   S    117.84  3.000
 KUE  H9   C13  C14  119.66  3.000
 KUE  H9   C13  C12  119.79  3.000
 KUE  C14  C13  C12  120.55  3.000
 KUE  H10  C14  C15  120.48  3.000
 KUE  H10  C14  C13  119.52  3.000
 KUE  C15  C14  C13  120.00  3.000
 KUE  C14  C15  C10  119.14  3.000
 KUE  C10  C15  C8   117.86  3.000
 KUE  C14  C15  C8   123.00  3.000
 KUE  H12  C23  H11  107.58  3.000
 KUE  H12  C23  C22  109.32  3.000
 KUE  H11  C23  C22  108.48  3.000
 KUE  H12  C23  N3   110.48  3.000
 KUE  H11  C23  N3   108.60  3.000
 KUE  C22  C23  N3   112.24  3.000
 KUE  H14  C22  H13  104.97  3.000
 KUE  H14  C22  C21  110.20  3.000
 KUE  H13  C22  C21  108.61  3.000
 KUE  H14  C22  C23  110.39  3.000
 KUE  H13  C22  C23  106.12  3.000
 KUE  C21  C22  C23  115.88  3.000
 KUE  H16  C21  H15  105.78  3.000
 KUE  H16  C21  C20  108.21  3.000
 KUE  H15  C21  C20  108.89  3.000
 KUE  H16  C21  C22  106.93  3.000
 KUE  H15  C21  C22  109.15  3.000
 KUE  C20  C21  C22  117.27  3.000
 KUE  H18  C20  H17  105.53  3.000
 KUE  H18  C20  C19  108.92  3.000
 KUE  H17  C20  C19  109.58  3.000
 KUE  H18  C20  C21  106.81  3.000
 KUE  H17  C20  C21  110.28  3.000
 KUE  C19  C20  C21  115.24  3.000
 KUE  H20  C19  H19  105.20  3.000
 KUE  H20  C19  C18  109.79  3.000
 KUE  H19  C19  C18  106.70  3.000
 KUE  H20  C19  C20  110.25  3.000
 KUE  H19  C19  C20  108.82  3.000
 KUE  C18  C19  C20  115.52  3.000
 KUE  H22  C18  H21  106.25  3.000
 KUE  H22  C18  C17  107.08  3.000
 KUE  H21  C18  C17  108.61  3.000
 KUE  H22  C18  C19  108.76  3.000
 KUE  H21  C18  C19  109.26  3.000
 KUE  C17  C18  C19  116.40  3.000
 KUE  H24  C17  H23  105.08  3.000
 KUE  H24  C17  C18  109.46  3.000
 KUE  H23  C17  C18  110.46  3.000
 KUE  H24  C17  N3   110.90  3.000
 KUE  H23  C17  N3   107.79  3.000
 KUE  C18  C17  N3   112.86  3.000
 KUE  C1   C    C16  121.23  3.000
 KUE  C16  C    S    118.69  3.000
 KUE  C1   C    S    119.96  3.000
 KUE  H25  C16  C    120.38  3.000
 KUE  H25  C16  C5   119.84  3.000
 KUE  C    C16  C5   119.78  3.000
 KUE  C2   C3   O1   124.55  3.000
 KUE  O1   C3   C5   115.36  3.000
 KUE  C2   C3   C5   120.09  3.000
 KUE  C3   O1   C4   119.19  3.000
 KUE  H26  C2   C1   118.67  3.000
 KUE  H26  C2   C3   120.92  3.000
 KUE  C1   C2   C3   120.40  3.000
 KUE  H27  C1   C2   119.28  3.000
 KUE  H27  C1   C    121.45  3.000
 KUE  C2   C1   C    119.26  3.000
 KUE  H28  N    C6   116.70  3.000
 KUE  H28  N    C5   115.75  3.000
 KUE  C6   N    C5   127.48  3.000
 KUE  C    S    O    107.81  3.000
 KUE  C    S    N3   106.43  3.000
 KUE  O    S    N3   107.60  3.000
 KUE  C    S    O4   107.78  3.000
 KUE  O    S    O4   119.31  3.000
 KUE  N3   S    O4   107.25  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
 KUE  CONST_01  C1   C2   C3   C5     0.00   0.0  0
 KUE  CONST_02  C1   C    C16  C5     0.00   0.0  0
 KUE  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 KUE  CONST_04  C13  C14  C15  C10    0.00   0.0  0
 KUE  CONST_05  C14  C13  C12  C11    0.00   0.0  0
 KUE  CONST_06  C14  C15  C10  C11    0.00   0.0  0
 KUE  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 KUE  CONST_08  C15  C10  C11  C12    0.00   0.0  0
 KUE  CONST_09  C3   C2   C1   C      0.00   0.0  0
 KUE  CONST_10  C3   C5   C16  C      0.00   0.0  0
 KUE  CONST_11  C2   C1   C    C16    0.00   0.0  0
 KUE  CONST_12  C2   C3   C5   C16    0.00   0.0  0
 KUE  CONST_13  C10  C9   N2   N1     0.00   0.0  0
 KUE  CONST_14  S    C    C16  C5   180.00   0.0  0
 KUE  CONST_15  C2   C1   C    S    180.00   0.0  0
 KUE  CONST_16  N    C5   C16  C    180.00   0.0  0
 KUE  CONST_17  O1   C3   C5   C16  180.00   0.0  0
 KUE  CONST_18  C1   C2   C3   O1   180.00   0.0  0
 KUE  CONST_19  N    C5   C3   C2   180.00   0.0  0
 KUE  CONST_20  O2   C9   N2   N1   180.00   0.0  0
 KUE  CONST_21  H26  C2   C3   C5   180.00   0.0  0
 KUE  CONST_22  H10  C14  C15  C8     0.00   0.0  0
 KUE  CONST_23  H7   C11  C10  C9     0.00   0.0  0
 KUE  CONST_24  H8   C12  C11  C10  180.00   0.0  0
 KUE  CONST_25  H9   C13  C12  C11  180.00   0.0  0
 KUE  CONST_26  H27  C1   C    C16  180.00   0.0  0
 KUE  CONST_27  H25  C16  C5   C3   180.00   0.0  0
 KUE  CONST_28  H6   N2   C9   C10  180.00   0.0  0
 KUE  CONST_32  C5   N    C6   O3     0.00   0.0  0
 KUE  CONST_33  C7   C6   N    C5   180.00   0.0  0
 KUE  Var_01    C1   C    S    N3   -94.39  30.0  1
 KUE  Var_02    C2   C3   O1   C4     2.81  30.0  2
 KUE  Var_03    C15  C8   C7   C6   176.59  30.0  2
 KUE  Var_04    C8   C7   C6   O3   -87.71  30.0  3
 KUE  Var_05    H1   C4   O1   C3   179.41  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
 KUE  plan-1  C5   0.020
 KUE  plan-1  C    0.020
 KUE  plan-1  C16  0.020
 KUE  plan-1  C3   0.020
 KUE  plan-1  O1   0.020
 KUE  plan-1  C2   0.020
 KUE  plan-1  C1   0.020
 KUE  plan-1  N    0.020
 KUE  plan-1  H25  0.020
 KUE  plan-1  H26  0.020
 KUE  plan-1  H27  0.020
 KUE  plan-1  S    0.020
 KUE  plan-2  N1   0.020
 KUE  plan-2  C7   0.020
 KUE  plan-2  C8   0.020
 KUE  plan-2  N2   0.020
 KUE  plan-2  C9   0.020
 KUE  plan-2  C10  0.020
 KUE  plan-2  C11  0.020
 KUE  plan-2  C12  0.020
 KUE  plan-2  C13  0.020
 KUE  plan-2  C14  0.020
 KUE  plan-2  C15  0.020
 KUE  plan-2  O2   0.020
 KUE  plan-2  H6   0.020
 KUE  plan-2  H7   0.020
 KUE  plan-2  H8   0.020
 KUE  plan-2  H9   0.020
 KUE  plan-2  H10  0.020
 KUE  plan-3  O3   0.020
 KUE  plan-3  C5   0.020
 KUE  plan-3  C6   0.020
 KUE  plan-3  C7   0.020
 KUE  plan-3  N    0.020
 KUE  plan-3  H28  0.020

