# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 08:33:05 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O)cc2c4nc(C)nc(N)n4)cn1
#
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
 0KO  0KO  4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine  ligand  61  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0KO
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
 0KO  C31  C  CH3   0  -0.414  -6.2178   6.1580  -0.9303
 0KO  O30  O  O2    0  -0.479  -6.5000   5.0135  -0.1417
 0KO  C27  C  CR6   0   0.509  -5.6232   4.0016  -0.1707
 0KO  C28  C  CR16  0  -0.372  -5.9120   2.8780   0.6133
 0KO  C29  C  CR16  0  -0.252  -5.0191   1.8374   0.5903
 0KO  N26  N  N     0  -0.455  -4.5477   4.0824  -0.9131
 0KO  C25  C  CR16  0  -0.111  -3.6773   3.0686  -0.9375
 0KO  C24  C  CR6   0   0.275  -3.8567   1.9047  -0.1977
 0KO  N7   N  NH1   0  -0.802  -3.0245   0.7919  -0.1644
 0KO  C2   C  CR6   0   0.514  -1.7785   0.6017  -0.6643
 0KO  N1   N  N     0  -0.471  -1.2018   1.6043  -1.3193
 0KO  C6   C  CR16  0  -0.073   0.0202   1.4573  -1.8065
 0KO  C5   C  CR6   0  -0.029   0.7682   0.2982  -1.7008
 0KO  C9   C  CH2   0  -0.330   2.1531   0.1788  -2.2701
 0KO  N10  N  NT    0  -0.422   3.0820  -0.3718  -1.3031
 0KO  C15  C  CH2   0  -0.278   3.3016   0.5052  -0.1714
 0KO  C14  C  CH2   0  -0.310   4.1458  -0.1880   0.8794
 0KO  C11  C  CH2   0  -0.281   4.3471  -0.7404  -1.9030
 0KO  C12  C  CH2   0  -0.312   5.2218  -1.4621  -0.8948
 0KO  N13  N  N     0  -0.582   5.4119  -0.6003   0.2730
 0KO  S16  S  S     0   1.349   6.6503  -0.9794   1.2997
 0KO  C32  C  CH3   0  -0.806   6.2087  -2.5071   2.0994
 0KO  O34  O  OS    0  -0.668   7.8311  -1.2199   0.4839
 0KO  O33  O  OS    0  -0.668   6.6980   0.0621   2.3154
 0KO  C4   C  CR16  0  -0.168   0.1703  -0.7536  -1.0217
 0KO  C3   C  CR6   0  -0.187  -1.1034  -0.6458  -0.4813
 0KO  C8   C  CR6   0   0.484  -1.6543  -1.8026   0.2446
 0KO  N21  N  N     0  -0.560  -2.8471  -1.6979   0.8120
 0KO  N17  N  N     0  -0.466  -0.9065  -2.9043   0.2929
 0KO  C18  C  CR6   0   0.374  -1.4274  -3.9302   0.9566
 0KO  C22  C  CH3   0  -0.730  -0.6020  -5.1687   1.0618
 0KO  N19  N  N     0  -0.467  -2.6068  -3.9283   1.5549
 0KO  C20  C  CR6   0   0.602  -3.2892  -2.7829   1.4636
 0KO  N23  N  NH2   0  -0.811  -4.4827  -2.7145   2.0458
 0KO  H1   H  HCH3  0   0.225  -6.1656   5.9180  -1.9936
 0KO  H2   H  HCH3  0   0.243  -7.0397   6.8488  -0.7596
 0KO  H3   H  HCH3  0   0.225  -5.2813   6.6348  -0.6365
 0KO  H4   H  HCR6  0   0.274  -6.8074   2.8340   1.2184
 0KO  H5   H  HCR6  0   0.275  -5.2171   0.9555   1.1888
 0KO  H6   H  HCR6  0   0.280  -2.8114   3.1969  -1.5666
 0KO  H7   H  HNH1  0   0.434  -3.3718  -0.0116   0.3582
 0KO  H8   H  HCR6  0   0.261   0.4340   2.3254  -2.3119
 0KO  H9   H  HCH2  0   0.255   2.1377  -0.4952  -3.1320
 0KO  H10  H  HCH2  0   0.219   2.4772   1.1611  -2.6530
 0KO  H12  H  HCH2  0   0.210   3.7915   1.4468  -0.4702
 0KO  H13  H  HCH2  0   0.256   2.3451   0.7678   0.2832
 0KO  H14  H  HCH2  0   0.275   4.3336   0.5044   1.6967
 0KO  H15  H  HCH2  0   0.236   3.5959  -1.0512   1.2751
 0KO  H16  H  HCH2  0   0.253   4.1659  -1.4162  -2.7414
 0KO  H17  H  HCH2  0   0.208   4.8927   0.1334  -2.2952
 0KO  H18  H  HCH2  0   0.237   4.7445  -2.4092  -0.6144
 0KO  H19  H  HCH2  0   0.275   6.1843  -1.6846  -1.3510
 0KO  H20  H  HCH3  0   0.311   6.9916  -2.7468   2.8170
 0KO  H21  H  HCH3  0   0.291   5.2602  -2.3873   2.6191
 0KO  H22  H  HCH3  0   0.291   6.1345  -3.3010   1.3597
 0KO  H23  H  HCR6  0   0.261   0.7135  -1.6802  -0.8911
 0KO  H24  H  HCH3  0   0.268   0.0113  -5.1176   1.9643
 0KO  H25  H  HCH3  0   0.255  -1.2279  -6.0549   1.1393
 0KO  H26  H  HCH3  0   0.255   0.0695  -5.2638   0.2114
 0KO  H27  H  HNH2  0   0.409  -4.9989  -1.8524   2.0628
 0KO  H28  H  HNH2  0   0.411  -4.8204  -3.4852   2.5957

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
 0KO  O33  S16  double    1.456  0.020  1.456
 0KO  C32  S16  single    1.780  0.020  1.780
 0KO  S16  O34  double    1.455  0.020  1.455
 0KO  S16  N13  single    1.653  0.020  1.653
 0KO  C14  N13  single    1.463  0.020  1.463
 0KO  C14  C15  single    1.516  0.020  1.516
 0KO  N13  C12  single    1.464  0.020  1.464
 0KO  C12  C11  single    1.517  0.020  1.517
 0KO  C15  N10  single    1.448  0.020  1.448
 0KO  C28  C29  aromatic  1.371  0.020  1.371
 0KO  C28  C27  aromatic  1.400  0.020  1.400
 0KO  O30  C27  single    1.339  0.020  1.339
 0KO  O30  C31  single    1.418  0.020  1.418
 0KO  C29  C24  aromatic  1.406  0.020  1.406
 0KO  N10  C11  single    1.448  0.020  1.448
 0KO  N10  C9   single    1.450  0.020  1.450
 0KO  C27  N26  aromatic  1.309  0.020  1.309
 0KO  C6   N1   aromatic  1.324  0.020  1.324
 0KO  C6   C5   aromatic  1.384  0.020  1.384
 0KO  N1   C2   aromatic  1.329  0.020  1.329
 0KO  C9   C5   single    1.502  0.020  1.502
 0KO  C24  N7   single    1.390  0.020  1.390
 0KO  C24  C25  aromatic  1.391  0.020  1.391
 0KO  N26  C25  aromatic  1.336  0.020  1.336
 0KO  C5   C4   aromatic  1.387  0.020  1.387
 0KO  C2   N7   single    1.356  0.020  1.356
 0KO  C2   C3   aromatic  1.430  0.020  1.430
 0KO  C4   C3   aromatic  1.388  0.020  1.388
 0KO  C3   C8   single    1.473  0.020  1.473
 0KO  C8   N21  aromatic  1.325  0.020  1.325
 0KO  C8   N17  aromatic  1.332  0.020  1.332
 0KO  N21  C20  aromatic  1.341  0.020  1.341
 0KO  N17  C18  aromatic  1.328  0.020  1.328
 0KO  C20  N23  single    1.330  0.020  1.330
 0KO  C20  N19  aromatic  1.336  0.020  1.336
 0KO  C18  N19  aromatic  1.322  0.020  1.322
 0KO  C18  C22  single    1.492  0.020  1.492
 0KO  C31  H1   single    0.970  0.020  1.090
 0KO  C31  H2   single    0.970  0.020  1.090
 0KO  C31  H3   single    0.970  0.020  1.090
 0KO  C28  H4   single    0.930  0.020  1.080
 0KO  C29  H5   single    0.930  0.020  1.080
 0KO  C25  H6   single    0.930  0.020  1.080
 0KO  N7   H7   single    0.860  0.020  1.020
 0KO  C6   H8   single    0.930  0.020  1.080
 0KO  C9   H9   single    0.970  0.020  1.090
 0KO  C9   H10  single    0.970  0.020  1.090
 0KO  C15  H12  single    0.970  0.020  1.090
 0KO  C15  H13  single    0.970  0.020  1.090
 0KO  C14  H14  single    0.970  0.020  1.090
 0KO  C14  H15  single    0.970  0.020  1.090
 0KO  C11  H16  single    0.970  0.020  1.090
 0KO  C11  H17  single    0.970  0.020  1.090
 0KO  C12  H18  single    0.970  0.020  1.090
 0KO  C12  H19  single    0.970  0.020  1.090
 0KO  C32  H20  single    0.970  0.020  1.090
 0KO  C32  H21  single    0.970  0.020  1.090
 0KO  C32  H22  single    0.970  0.020  1.090
 0KO  C4   H23  single    0.930  0.020  1.080
 0KO  C22  H24  single    0.970  0.020  1.090
 0KO  C22  H25  single    0.970  0.020  1.090
 0KO  C22  H26  single    0.970  0.020  1.090
 0KO  N23  H27  single    0.860  0.020  1.020
 0KO  N23  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
 0KO  H3   C31  H2   109.20  3.000
 0KO  H3   C31  H1   108.51  3.000
 0KO  H2   C31  H1   109.21  3.000
 0KO  H3   C31  O30  111.94  3.000
 0KO  H2   C31  O30  105.96  3.000
 0KO  H1   C31  O30  111.95  3.000
 0KO  C27  O30  C31  117.86  3.000
 0KO  N26  C27  C28  122.44  3.000
 0KO  N26  C27  O30  120.23  3.000
 0KO  C28  C27  O30  117.33  3.000
 0KO  H4   C28  C29  121.17  3.000
 0KO  H4   C28  C27  121.10  3.000
 0KO  C29  C28  C27  117.72  3.000
 0KO  H5   C29  C24  119.96  3.000
 0KO  H5   C29  C28  119.28  3.000
 0KO  C24  C29  C28  120.76  3.000
 0KO  C25  N26  C27  119.90  3.000
 0KO  H6   C25  C24  120.91  3.000
 0KO  H6   C25  N26  116.32  3.000
 0KO  C24  C25  N26  122.76  3.000
 0KO  N7   C24  C25  127.26  3.000
 0KO  C25  C24  C29  116.41  3.000
 0KO  N7   C24  C29  116.32  3.000
 0KO  H7   N7   C2   113.04  3.000
 0KO  H7   N7   C24  116.06  3.000
 0KO  C2   N7   C24  130.82  3.000
 0KO  C3   C2   N1   121.08  3.000
 0KO  C3   C2   N7   120.59  3.000
 0KO  N1   C2   N7   118.33  3.000
 0KO  C6   N1   C2   119.88  3.000
 0KO  H8   C6   C5   119.94  3.000
 0KO  H8   C6   N1   115.73  3.000
 0KO  C5   C6   N1   124.33  3.000
 0KO  C4   C5   C9   121.50  3.000
 0KO  C4   C5   C6   116.08  3.000
 0KO  C9   C5   C6   122.42  3.000
 0KO  H10  C9   H9   106.21  3.000
 0KO  H10  C9   N10  112.43  3.000
 0KO  H9   C9   N10  107.49  3.000
 0KO  H10  C9   C5   109.37  3.000
 0KO  H9   C9   C5   109.54  3.000
 0KO  N10  C9   C5   111.60  3.000
 0KO  C11  N10  C15  110.21  3.000
 0KO  C11  N10  C9   112.34  3.000
 0KO  C15  N10  C9   112.86  3.000
 0KO  H13  C15  H12  107.27  3.000
 0KO  H13  C15  C14  108.02  3.000
 0KO  H12  C15  C14  109.32  3.000
 0KO  H13  C15  N10  109.78  3.000
 0KO  H12  C15  N10  111.88  3.000
 0KO  C14  C15  N10  110.44  3.000
 0KO  H15  C14  H14  108.44  3.000
 0KO  H15  C14  N13  111.19  3.000
 0KO  H14  C14  N13  109.97  3.000
 0KO  H15  C14  C15  109.30  3.000
 0KO  H14  C14  C15  109.03  3.000
 0KO  N13  C14  C15  108.87  3.000
 0KO  H17  C11  H16  107.42  3.000
 0KO  H17  C11  C12  109.15  3.000
 0KO  H16  C11  C12  108.14  3.000
 0KO  H17  C11  N10  112.22  3.000
 0KO  H16  C11  N10  109.32  3.000
 0KO  C12  C11  N10  110.46  3.000
 0KO  H19  C12  H18  108.39  3.000
 0KO  H19  C12  N13  109.88  3.000
 0KO  H18  C12  N13  111.16  3.000
 0KO  H19  C12  C11  109.18  3.000
 0KO  H18  C12  C11  109.24  3.000
 0KO  N13  C12  C11  108.96  3.000
 0KO  S16  N13  C12  117.25  3.000
 0KO  C12  N13  C14  112.60  3.000
 0KO  S16  N13  C14  117.10  3.000
 0KO  O33  S16  O34  118.87  3.000
 0KO  O34  S16  C32  108.14  3.000
 0KO  O33  S16  C32  107.99  3.000
 0KO  O34  S16  N13  107.31  3.000
 0KO  C32  S16  N13  106.86  3.000
 0KO  O33  S16  N13  107.10  3.000
 0KO  H22  C32  H21  110.23  3.000
 0KO  H22  C32  H20  109.67  3.000
 0KO  H21  C32  H20  109.64  3.000
 0KO  H22  C32  S16  109.75  3.000
 0KO  H21  C32  S16  109.65  3.000
 0KO  H20  C32  S16  107.86  3.000
 0KO  H23  C4   C3   118.71  3.000
 0KO  H23  C4   C5   119.47  3.000
 0KO  C3   C4   C5   121.81  3.000
 0KO  C8   C3   C4   118.31  3.000
 0KO  C8   C3   C2   124.87  3.000
 0KO  C4   C3   C2   116.82  3.000
 0KO  N17  C8   N21  123.72  3.000
 0KO  N17  C8   C3   117.22  3.000
 0KO  N21  C8   C3   119.07  3.000
 0KO  C20  N21  C8   116.18  3.000
 0KO  C18  N17  C8   115.88  3.000
 0KO  N19  C18  C22  117.56  3.000
 0KO  C22  C18  N17  117.35  3.000
 0KO  N19  C18  N17  125.08  3.000
 0KO  H26  C22  H25  109.86  3.000
 0KO  H26  C22  H24  107.66  3.000
 0KO  H25  C22  H24  107.60  3.000
 0KO  H26  C22  C18  111.04  3.000
 0KO  H25  C22  C18  111.28  3.000
 0KO  H24  C22  C18  109.27  3.000
 0KO  C20  N19  C18  115.20  3.000
 0KO  N23  C20  N19  118.20  3.000
 0KO  N19  C20  N21  123.95  3.000
 0KO  N23  C20  N21  117.86  3.000
 0KO  H28  N23  H27  118.42  3.000
 0KO  H28  N23  C20  120.11  3.000
 0KO  H27  N23  C20  120.83  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
 0KO  CONST_01  C24  C29  C28  C27     0.00   0.0  0
 0KO  CONST_02  C24  C25  N26  C27     0.00   0.0  0
 0KO  CONST_03  C25  C24  C29  C28     0.00   0.0  0
 0KO  CONST_04  C25  N26  C27  C28     0.00   0.0  0
 0KO  CONST_05  N26  C27  C28  C29     0.00   0.0  0
 0KO  CONST_06  N26  C25  C24  C29     0.00   0.0  0
 0KO  CONST_07  C5   C6   N1   C2      0.00   0.0  0
 0KO  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 0KO  CONST_09  N21  C8   C3   C2      0.00   0.0  0
 0KO  CONST_10  N17  C8   C3   C2    180.00   0.0  0
 0KO  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 0KO  CONST_12  C4   C3   C2   N1      0.00   0.0  0
 0KO  CONST_13  C8   C3   C2   N1    180.00   0.0  0
 0KO  CONST_14  C3   C2   N1   C6      0.00   0.0  0
 0KO  CONST_15  C3   C4   C5   C6      0.00   0.0  0
 0KO  CONST_16  C8   C3   C4   C5    180.00   0.0  0
 0KO  CONST_17  N21  C8   C3   C4    180.00   0.0  0
 0KO  CONST_18  N17  C8   C3   C4      0.00   0.0  0
 0KO  CONST_19  C20  N21  C8   C3    180.00   0.0  0
 0KO  CONST_20  C18  N17  C8   C3    180.00   0.0  0
 0KO  CONST_21  N19  C20  N21  C8      0.00   0.0  0
 0KO  CONST_22  N19  C18  N17  C8      0.00   0.0  0
 0KO  CONST_23  C18  N17  C8   N21     0.00   0.0  0
 0KO  CONST_24  C18  N19  C20  N21     0.00   0.0  0
 0KO  CONST_25  C20  N21  C8   N17     0.00   0.0  0
 0KO  CONST_26  C20  N19  C18  N17     0.00   0.0  0
 0KO  CONST_27  C29  C28  C27  O30   180.00   0.0  0
 0KO  CONST_28  C25  N26  C27  O30   180.00   0.0  0
 0KO  CONST_29  N7   C24  C29  C28   180.00   0.0  0
 0KO  CONST_30  N7   C24  C25  N26   180.00   0.0  0
 0KO  CONST_31  C6   N1   C2   N7    180.00   0.0  0
 0KO  CONST_32  C4   C3   C2   N7    180.00   0.0  0
 0KO  CONST_33  C8   C3   C2   N7      0.00   0.0  0
 0KO  CONST_34  C9   C5   C6   N1    180.00   0.0  0
 0KO  CONST_35  C3   C4   C5   C9    180.00   0.0  0
 0KO  CONST_36  N23  C20  N21  C8    180.00   0.0  0
 0KO  CONST_37  C22  C18  N17  C8    180.00   0.0  0
 0KO  CONST_38  N23  C20  N19  C18   180.00   0.0  0
 0KO  CONST_39  C20  N19  C18  C22   180.00   0.0  0
 0KO  CONST_40  H5   C29  C28  C27   180.00   0.0  0
 0KO  CONST_41  H6   C25  N26  C27   180.00   0.0  0
 0KO  CONST_42  H4   C28  C27  N26   180.00   0.0  0
 0KO  CONST_43  H8   C6   N1   C2    180.00   0.0  0
 0KO  CONST_44  H23  C4   C3   C2    180.00   0.0  0
 0KO  CONST_45  H27  N23  C20  N21     0.00   0.0  0
 0KO  CONST_46  H28  N23  C20  N21   180.00   0.0  0
 0KO  Var_01    N13  C14  C15  N10    57.51  30.0  1
 0KO  Var_02    N13  C12  C11  N10   -57.16  30.0  1
 0KO  Var_03    C12  N13  C14  C15   -56.63  30.0  1
 0KO  Var_04    C12  C11  N10  C15    60.03  30.0  1
 0KO  Var_05    C11  C12  N13  C14    56.47  30.0  1
 0KO  Var_06    C11  N10  C15  C14   -60.24  30.0  1
 0KO  Var_07    C2   N7   C24  C29  -170.94  30.0  2
 0KO  Var_08    N1   C2   N7   C24    -0.74  30.0  1
 0KO  Var_09    N10  C9   C5   C6    131.32  30.0  2
 0KO  Var_10    C15  N10  C9   C5    -66.07  30.0  1
 0KO  Var_11    C28  C27  O30  C31   179.92  30.0  2
 0KO  Var_12    O33  S16  N13  C14   -45.50  30.0  3
 0KO  Var_13    H24  C22  C18  N17    90.34  30.0  2
 0KO  Var_14    H1   C31  O30  C27    61.33  30.0  3
 0KO  Var_15    H20  C32  S16  N13  -177.23  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
 0KO  plan-1  O30  0.020
 0KO  plan-1  C27  0.020
 0KO  plan-1  C28  0.020
 0KO  plan-1  C29  0.020
 0KO  plan-1  N26  0.020
 0KO  plan-1  C25  0.020
 0KO  plan-1  C24  0.020
 0KO  plan-1  N7   0.020
 0KO  plan-1  H4   0.020
 0KO  plan-1  H5   0.020
 0KO  plan-1  H6   0.020
 0KO  plan-2  N7   0.020
 0KO  plan-2  C2   0.020
 0KO  plan-2  N1   0.020
 0KO  plan-2  C6   0.020
 0KO  plan-2  C5   0.020
 0KO  plan-2  C9   0.020
 0KO  plan-2  C4   0.020
 0KO  plan-2  C3   0.020
 0KO  plan-2  C8   0.020
 0KO  plan-2  H8   0.020
 0KO  plan-2  H23  0.020
 0KO  plan-3  C3   0.020
 0KO  plan-3  C8   0.020
 0KO  plan-3  N21  0.020
 0KO  plan-3  N17  0.020
 0KO  plan-3  C18  0.020
 0KO  plan-3  C22  0.020
 0KO  plan-3  N19  0.020
 0KO  plan-3  C20  0.020
 0KO  plan-3  N23  0.020
 0KO  plan-4  C20  0.020
 0KO  plan-4  N23  0.020
 0KO  plan-4  H27  0.020
 0KO  plan-4  H28  0.020

