# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 13:15:02 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-[6-azanyl-1-[(3-methylphenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1=C(N)N(Cc2cccc(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
#
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
 FKH  FKH  N-[6-azanyl-1-[(3-methylphenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide  ligand  48  28  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FKH
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
 FKH  CAY   C  CH3   0  -0.722   5.8139  -0.0172  -2.2999
 FKH  CAZ   C  CR6   0   0.116   5.3564  -0.3281  -0.9046
 FKH  CAV   C  CR16  0  -0.332   4.1885   0.2296  -0.3957
 FKH  CBA   C  CR16  0  -0.305   6.1060  -1.1696  -0.0817
 FKH  CBB   C  CR16  0  -0.227   5.6948  -1.4411   1.2128
 FKH  CAX   C  CR16  0  -0.319   4.5243  -0.8786   1.7071
 FKH  CAW   C  CR6   0   0.076   3.7647  -0.0374   0.9034
 FKH  CAT   C  CH2   0  -0.411   2.5167   0.5958   1.4682
 FKH  NAO   N  NR6   0  -0.596   1.4130   0.6702   0.5150
 FKH  CAP   C  CR6   0   0.687   0.6940  -0.4579   0.1987
 FKH  NAU   N  NH2   0  -0.817   1.0942  -1.6176   0.7184
 FKH  CAN   C  CR6   0   0.723   1.1001   1.9115  -0.0220
 FKH  OAM   O  O     0  -0.476   1.7499   2.9054   0.2286
 FKH  NAF   N  NR16  0  -0.743   0.0234   1.9358  -0.8503
 FKH  CAG   C  CR6   0   0.584  -0.7923   0.8676  -1.2134
 FKH  OAA   O  O     0  -0.464  -1.7022   1.0444  -2.0061
 FKH  CAH   C  CR6   0  -0.101  -0.4302  -0.3706  -0.6066
 FKH  NAI   N  N     0  -0.632  -1.1290  -1.5554  -0.9242
 FKH  CAB   C  CH3   0  -0.523  -1.1842  -1.9912  -2.3204
 FKH  SAJ   S  S     0   1.376  -2.4305  -1.9030   0.0590
 FKH  OAQ   O  OS    0  -0.654  -3.0249  -3.1266  -0.4562
 FKH  OAC   O  OS    0  -0.649  -1.9465  -1.8634   1.4291
 FKH  CAK   C  CR6   0  -0.174  -3.5869  -0.5823  -0.1403
 FKH  CAR   C  CR16  0  -0.232  -4.5049  -0.6396  -1.1805
 FKH  CAS   C  CR16  0  -0.245  -5.3721   0.4247  -1.3677
 FKH  CAL   C  CR16  0  -0.237  -5.3157   1.5275  -0.5247
 FKH  CAE   C  CR16  0  -0.240  -4.3977   1.5669   0.5159
 FKH  CAD   C  CR16  0  -0.233  -3.5262   0.5076   0.7168
 FKH  HAY1  H  HCH3  0   0.251   6.6518   0.6824  -2.2878
 FKH  HAY2  H  HCH3  0   0.246   6.1539  -0.9148  -2.8168
 FKH  HAY3  H  HCH3  0   0.245   5.0178   0.4323  -2.8917
 FKH  HAV   H  HCR6  0   0.247   3.6028   0.8809  -1.0343
 FKH  HBA   H  HCR6  0   0.251   7.0160  -1.6188  -0.4617
 FKH  HBB   H  HCR6  0   0.259   6.2796  -2.1017   1.8394
 FKH  HAX   H  HCR6  0   0.261   4.2033  -1.0968   2.7191
 FKH  HAT1  H  HCH2  0   0.293   2.1781   0.0556   2.3534
 FKH  HAT2  H  HCH2  0   0.315   2.7301   1.6111   1.7932
 FKH  HAU1  H  HNH2  0   0.427   2.0273  -1.7604   1.0658
 FKH  HAU2  H  HNH2  0   0.418   0.5993  -2.4465   0.4326
 FKH  HAF   H  HNR6  0   0.424  -0.1910   2.8342  -1.2638
 FKH  HAB1  H  HCH3  0   0.261  -1.3383  -3.0648  -2.3775
 FKH  HAB2  H  HCH3  0   0.244  -1.9546  -1.4806  -2.8989
 FKH  HAB3  H  HCH3  0   0.262  -0.2164  -1.7659  -2.7611
 FKH  HAR   H  HCR6  0   0.278  -4.5524  -1.4992  -1.8355
 FKH  HAD   H  HCR6  0   0.282  -2.8156   0.5376   1.5311
 FKH  HAS   H  HCR6  0   0.270  -6.0947   0.3911  -2.1718
 FKH  HAL   H  HCR6  0   0.269  -5.9946   2.3563  -0.6764
 FKH  HAE   H  HCR6  0   0.269  -4.3603   2.4224   1.1767

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
 FKH  CAY  CAZ   single    1.501  0.020  1.501
 FKH  CAZ  CAV   aromatic  1.391  0.020  1.391
 FKH  CAZ  CBA   aromatic  1.395  0.020  1.395
 FKH  CAV  CAW   aromatic  1.392  0.020  1.392
 FKH  CBA  CBB   aromatic  1.385  0.020  1.385
 FKH  CBB  CAX   aromatic  1.390  0.020  1.390
 FKH  CAX  CAW   aromatic  1.389  0.020  1.389
 FKH  CAW  CAT   single    1.509  0.020  1.509
 FKH  CAT  NAO   single    1.460  0.020  1.460
 FKH  NAO  CAP   single    1.375  0.020  1.375
 FKH  NAO  CAN   single    1.388  0.020  1.388
 FKH  CAP  NAU   single    1.332  0.020  1.332
 FKH  CAP  CAH   double    1.386  0.020  1.386
 FKH  CAN  OAM   double    1.214  0.020  1.214
 FKH  CAN  NAF   single    1.359  0.020  1.359
 FKH  NAF  CAG   single    1.392  0.020  1.392
 FKH  CAG  OAA   double    1.220  0.020  1.220
 FKH  CAG  CAH   single    1.426  0.020  1.426
 FKH  CAH  NAI   single    1.412  0.020  1.412
 FKH  NAI  CAB   single    1.464  0.020  1.464
 FKH  NAI  SAJ   single    1.668  0.020  1.668
 FKH  SAJ  OAQ   double    1.455  0.020  1.455
 FKH  SAJ  OAC   double    1.454  0.020  1.454
 FKH  SAJ  CAK   single    1.767  0.020  1.767
 FKH  CAK  CAR   aromatic  1.389  0.020  1.389
 FKH  CAK  CAD   aromatic  1.388  0.020  1.388
 FKH  CAR  CAS   aromatic  1.386  0.020  1.386
 FKH  CAS  CAL   aromatic  1.389  0.020  1.389
 FKH  CAL  CAE   aromatic  1.388  0.020  1.388
 FKH  CAE  CAD   aromatic  1.386  0.020  1.386
 FKH  CAY  HAY1  single    0.970  0.020  1.090
 FKH  CAY  HAY2  single    0.970  0.020  1.090
 FKH  CAY  HAY3  single    0.970  0.020  1.090
 FKH  CAV  HAV   single    0.930  0.020  1.080
 FKH  CBA  HBA   single    0.930  0.020  1.080
 FKH  CBB  HBB   single    0.930  0.020  1.080
 FKH  CAX  HAX   single    0.930  0.020  1.080
 FKH  CAT  HAT1  single    0.970  0.020  1.090
 FKH  CAT  HAT2  single    0.970  0.020  1.090
 FKH  NAU  HAU1  single    0.890  0.020  1.040
 FKH  NAU  HAU2  single    0.890  0.020  1.040
 FKH  NAF  HAF   single    0.860  0.020  1.020
 FKH  CAB  HAB1  single    0.970  0.020  1.090
 FKH  CAB  HAB2  single    0.970  0.020  1.090
 FKH  CAB  HAB3  single    0.970  0.020  1.090
 FKH  CAR  HAR   single    0.930  0.020  1.080
 FKH  CAD  HAD   single    0.930  0.020  1.080
 FKH  CAS  HAS   single    0.930  0.020  1.080
 FKH  CAL  HAL   single    0.930  0.020  1.080
 FKH  CAE  HAE   single    0.930  0.020  1.080

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
 FKH  HAY3  CAY  HAY2  108.07  3.000
 FKH  HAY3  CAY  HAY1  107.61  3.000
 FKH  HAY2  CAY  HAY1  107.07  3.000
 FKH  HAY3  CAY  CAZ   111.59  3.000
 FKH  HAY2  CAY  CAZ   111.43  3.000
 FKH  HAY1  CAY  CAZ   110.88  3.000
 FKH  CBA   CAZ  CAV   118.50  3.000
 FKH  CBA   CAZ  CAY   120.63  3.000
 FKH  CAV   CAZ  CAY   120.87  3.000
 FKH  HAV   CAV  CAW   120.03  3.000
 FKH  HAV   CAV  CAZ   118.63  3.000
 FKH  CAW   CAV  CAZ   121.34  3.000
 FKH  HBA   CBA  CBB   119.72  3.000
 FKH  HBA   CBA  CAZ   119.62  3.000
 FKH  CBB   CBA  CAZ   120.66  3.000
 FKH  HBB   CBB  CAX   119.76  3.000
 FKH  HBB   CBB  CBA   120.03  3.000
 FKH  CAX   CBB  CBA   120.21  3.000
 FKH  HAX   CAX  CAW   120.00  3.000
 FKH  HAX   CAX  CBB   120.01  3.000
 FKH  CAW   CAX  CBB   119.99  3.000
 FKH  CAT   CAW  CAX   119.32  3.000
 FKH  CAT   CAW  CAV   121.36  3.000
 FKH  CAX   CAW  CAV   119.30  3.000
 FKH  HAT2  CAT  HAT1  106.31  3.000
 FKH  HAT2  CAT  NAO   107.21  3.000
 FKH  HAT1  CAT  NAO   108.68  3.000
 FKH  HAT2  CAT  CAW   109.96  3.000
 FKH  HAT1  CAT  CAW   110.65  3.000
 FKH  NAO   CAT  CAW   113.71  3.000
 FKH  CAN   NAO  CAP   121.80  3.000
 FKH  CAN   NAO  CAT   117.93  3.000
 FKH  CAP   NAO  CAT   120.25  3.000
 FKH  CAH   CAP  NAU   121.68  3.000
 FKH  CAH   CAP  NAO   120.42  3.000
 FKH  NAU   CAP  NAO   117.87  3.000
 FKH  HAU2  NAU  HAU1  115.92  3.000
 FKH  HAU2  NAU  CAP   117.27  3.000
 FKH  HAU1  NAU  CAP   122.47  3.000
 FKH  NAF   CAN  OAM   122.38  3.000
 FKH  NAF   CAN  NAO   115.50  3.000
 FKH  OAM   CAN  NAO   122.12  3.000
 FKH  HAF   NAF  CAG   116.77  3.000
 FKH  HAF   NAF  CAN   115.65  3.000
 FKH  CAG   NAF  CAN   127.56  3.000
 FKH  CAH   CAG  OAA   126.30  3.000
 FKH  CAH   CAG  NAF   113.99  3.000
 FKH  OAA   CAG  NAF   119.70  3.000
 FKH  NAI   CAH  CAG   120.50  3.000
 FKH  NAI   CAH  CAP   118.65  3.000
 FKH  CAG   CAH  CAP   120.54  3.000
 FKH  SAJ   NAI  CAB   118.09  3.000
 FKH  SAJ   NAI  CAH   115.38  3.000
 FKH  CAB   NAI  CAH   118.89  3.000
 FKH  HAB3  CAB  HAB2  108.47  3.000
 FKH  HAB3  CAB  HAB1  108.05  3.000
 FKH  HAB2  CAB  HAB1  109.56  3.000
 FKH  HAB3  CAB  NAI   106.94  3.000
 FKH  HAB2  CAB  NAI   113.16  3.000
 FKH  HAB1  CAB  NAI   110.48  3.000
 FKH  CAK   SAJ  OAC   107.69  3.000
 FKH  CAK   SAJ  OAQ   108.74  3.000
 FKH  OAC   SAJ  OAQ   119.53  3.000
 FKH  CAK   SAJ  NAI   106.76  3.000
 FKH  OAC   SAJ  NAI   106.87  3.000
 FKH  OAQ   SAJ  NAI   106.58  3.000
 FKH  CAD   CAK  CAR   121.60  3.000
 FKH  CAD   CAK  SAJ   119.26  3.000
 FKH  CAR   CAK  SAJ   119.10  3.000
 FKH  HAR   CAR  CAS   120.08  3.000
 FKH  HAR   CAR  CAK   121.02  3.000
 FKH  CAS   CAR  CAK   118.90  3.000
 FKH  HAS   CAS  CAL   120.20  3.000
 FKH  HAS   CAS  CAR   119.65  3.000
 FKH  CAL   CAS  CAR   120.16  3.000
 FKH  HAL   CAL  CAE   119.88  3.000
 FKH  HAL   CAL  CAS   119.83  3.000
 FKH  CAE   CAL  CAS   120.29  3.000
 FKH  HAE   CAE  CAD   119.61  3.000
 FKH  HAE   CAE  CAL   120.22  3.000
 FKH  CAD   CAE  CAL   120.17  3.000
 FKH  HAD   CAD  CAE   120.07  3.000
 FKH  HAD   CAD  CAK   121.04  3.000
 FKH  CAE   CAD  CAK   118.89  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
 FKH  CONST_01  CAX   CAW  CAV  CAZ     0.00   0.0  0
 FKH  CONST_02  CAX   CBB  CBA  CAZ     0.00   0.0  0
 FKH  CONST_03  CBB   CBA  CAZ  CAV     0.00   0.0  0
 FKH  CONST_04  CBB   CAX  CAW  CAV     0.00   0.0  0
 FKH  CONST_05  CAW   CAV  CAZ  CBA     0.00   0.0  0
 FKH  CONST_06  CAW   CAX  CBB  CBA     0.00   0.0  0
 FKH  CONST_07  CAL   CAS  CAR  CAK     0.00   0.0  0
 FKH  CONST_08  CAL   CAE  CAD  CAK     0.00   0.0  0
 FKH  CONST_09  CAE   CAD  CAK  CAR     0.00   0.0  0
 FKH  CONST_10  CAE   CAL  CAS  CAR     0.00   0.0  0
 FKH  CONST_11  CAD   CAK  CAR  CAS     0.00   0.0  0
 FKH  CONST_12  CAD   CAE  CAL  CAS     0.00   0.0  0
 FKH  CONST_13  CAG   NAF  CAN  NAO     0.00   0.0  0
 FKH  CONST_14  NAF   CAN  NAO  CAP     0.00   0.0  0
 FKH  CONST_15  CAH   CAP  NAO  CAN     0.00   0.0  0
 FKH  CONST_16  CAH   CAG  NAF  CAN     0.00   0.0  0
 FKH  CONST_17  CAW   CAV  CAZ  CAY   180.00   0.0  0
 FKH  CONST_18  CBB   CBA  CAZ  CAY   180.00   0.0  0
 FKH  CONST_19  CAT   CAW  CAV  CAZ   180.00   0.0  0
 FKH  CONST_20  CAT   CAW  CAX  CBB   180.00   0.0  0
 FKH  CONST_21  CAS   CAR  CAK  SAJ   180.00   0.0  0
 FKH  CONST_22  CAE   CAD  CAK  SAJ   180.00   0.0  0
 FKH  CONST_23  CAH   CAP  NAO  CAT   180.00   0.0  0
 FKH  CONST_24  NAF   CAN  NAO  CAT   180.00   0.0  0
 FKH  CONST_25  OAM   CAN  NAO  CAP   180.00   0.0  0
 FKH  CONST_26  CAN   NAO  CAP  NAU   180.00   0.0  0
 FKH  CONST_27  OAA   CAG  NAF  CAN   180.00   0.0  0
 FKH  CONST_28  CAG   NAF  CAN  OAM   180.00   0.0  0
 FKH  CONST_29  HBB   CBB  CBA  CAZ   180.00   0.0  0
 FKH  CONST_30  HBA   CBA  CAZ  CAV   180.00   0.0  0
 FKH  CONST_31  HAX   CAX  CAW  CAV   180.00   0.0  0
 FKH  CONST_32  HAV   CAV  CAZ  CBA   180.00   0.0  0
 FKH  CONST_33  HAS   CAS  CAR  CAK   180.00   0.0  0
 FKH  CONST_34  HAE   CAE  CAD  CAK   180.00   0.0  0
 FKH  CONST_35  HAD   CAD  CAK  CAR   180.00   0.0  0
 FKH  CONST_36  HAL   CAL  CAS  CAR   180.00   0.0  0
 FKH  CONST_37  HAR   CAR  CAS  CAL   180.00   0.0  0
 FKH  CONST_38  HAF   NAF  CAN  NAO   180.00   0.0  0
 FKH  CONST_39  NAU   CAP  NAO  CAT     0.00   0.0  0
 FKH  CONST_40  OAM   CAN  NAO  CAT     0.00   0.0  0
 FKH  CONST_42  HAU2  NAU  CAP  NAO   180.00   0.0  0
 FKH  Var_01    NAO   CAT  CAW  CAV    40.09  30.0  2
 FKH  Var_02    CAP   NAO  CAT  CAW    75.32  30.0  3
 FKH  Var_03    CAB   NAI  CAH  CAP  -115.82  30.0  2
 FKH  Var_04    CAK   SAJ  NAI  CAH    62.34  30.0  3
 FKH  Var_05    CAR   CAK  SAJ  NAI    86.07  30.0  2
 FKH  Var_06    HAY1  CAY  CAZ  CAV   104.49  30.0  2
 FKH  Var_07    HAB1  CAB  NAI  CAH   154.88  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
 FKH  plan-1  CAY   0.020
 FKH  plan-1  CAZ   0.020
 FKH  plan-1  CAV   0.020
 FKH  plan-1  CBA   0.020
 FKH  plan-1  CBB   0.020
 FKH  plan-1  CAX   0.020
 FKH  plan-1  CAW   0.020
 FKH  plan-1  CAT   0.020
 FKH  plan-1  HAV   0.020
 FKH  plan-1  HBA   0.020
 FKH  plan-1  HBB   0.020
 FKH  plan-1  HAX   0.020
 FKH  plan-2  CAT   0.020
 FKH  plan-2  NAO   0.020
 FKH  plan-2  CAP   0.020
 FKH  plan-2  NAU   0.020
 FKH  plan-2  CAN   0.020
 FKH  plan-2  OAM   0.020
 FKH  plan-2  NAF   0.020
 FKH  plan-2  CAG   0.020
 FKH  plan-2  OAA   0.020
 FKH  plan-2  CAH   0.020
 FKH  plan-2  NAI   0.020
 FKH  plan-2  HAU1  0.020
 FKH  plan-2  HAU2  0.020
 FKH  plan-2  HAF   0.020
 FKH  plan-3  SAJ   0.020
 FKH  plan-3  CAK   0.020
 FKH  plan-3  CAR   0.020
 FKH  plan-3  CAS   0.020
 FKH  plan-3  CAL   0.020
 FKH  plan-3  CAE   0.020
 FKH  plan-3  CAD   0.020
 FKH  plan-3  HAR   0.020
 FKH  plan-3  HAD   0.020
 FKH  plan-3  HAS   0.020
 FKH  plan-3  HAL   0.020
 FKH  plan-3  HAE   0.020

