# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:55:53 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)Nc4c(C)cccc4Cl)c2)n1
#
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
 90N  90N  2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide  ligand  53  34  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_90N
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
 90N  CBE  C   CH3   0  -0.727   -6.8418  -0.4025   2.4462
 90N  CBD  C   CR6   0   0.074   -7.4211   0.1535   1.1798
 90N  CBF  C   CR16  0  -0.311   -8.7323   0.6157   1.1336
 90N  CBG  C   CR16  0  -0.245   -9.2613   1.1521  -0.0305
 90N  CBH  C   CR16  0  -0.250   -8.4926   1.2253  -1.1808
 90N  CAB  C   CR6   0  -0.072   -7.1908   0.7523  -1.1466
 90N  CL1  CL  CL    0  -0.112   -6.2422   0.8000  -2.5898
 90N  CAC  C   CR6   0   0.355   -6.6444   0.2228   0.0197
 90N  NAD  N   NH1   0  -0.766   -5.3219  -0.2621   0.0351
 90N  CAE  C   C     0   0.535   -4.2484   0.5690   0.0005
 90N  OBC  O   O     0  -0.456   -4.3595   1.7813  -0.0530
 90N  CAF  C   CR5   0  -0.411   -2.9283  -0.0697   0.0332
 90N  SBB  S   S2    0   0.204   -2.6139  -1.7762  -0.0860
 90N  CAG  C   CR15  0   0.080   -1.7436   0.5864   0.1654
 90N  NAH  N   N     0  -0.451   -0.6218  -0.1714   0.1893
 90N  CAI  C   CR5   0   0.349   -0.9125  -1.4351   0.0710
 90N  NAJ  N   NH1   0  -0.768   -0.0362  -2.4606   0.0528
 90N  CAK  C   CR6   0   0.390    1.3550  -2.4319   0.1340
 90N  CBA  C   CR16  0  -0.333    2.1086  -1.2679   0.2480
 90N  CAL  C   CR16  0  -0.340    2.0078  -3.6690   0.0983
 90N  CAM  C   CR16  0  -0.230    3.3848  -3.7353   0.1718
 90N  CAN  C   CR16  0  -0.313    4.1438  -2.5768   0.2690
 90N  CAO  C   CR6   0  -0.034    3.4986  -1.3457   0.3026
 90N  CAP  C   C     0   0.539    4.2447  -0.0592   0.4583
 90N  OAZ  O   O     0  -0.416    3.7453   0.9069   0.9886
 90N  NAQ  N   NH1   0  -0.734    5.5147  -0.0828  -0.0640
 90N  CAR  C   CR6   0   0.602    6.5162   0.8571   0.0414
 90N  NAS  N   N     0  -0.458    6.3732   1.8868   0.8437
 90N  NAY  N   N     0  -0.490    7.5839   0.5819  -0.7061
 90N  CAW  C   CR6   0   0.379    8.5758   1.4612  -0.6010
 90N  CAX  C   CH3   0  -0.730    9.7892   1.2186  -1.4348
 90N  NAV  N   N     0  -0.470    8.5554   2.5355   0.1667
 90N  CAT  C   CR6   0   0.573    7.4287   2.7100   0.8734
 90N  NAU  N   NH2   0  -0.809    7.3530   3.7781   1.6622
 90N  H1   H   HCH3  0   0.252   -6.5475  -1.4478   2.3358
 90N  H2   H   HCH3  0   0.255   -5.9529   0.1498   2.7538
 90N  H3   H   HCH3  0   0.257   -7.5661  -0.3493   3.2566
 90N  H4   H   HCR6  0   0.261   -9.3430   0.5673   2.0262
 90N  H5   H   HCR6  0   0.269  -10.2803   1.5151  -0.0459
 90N  H6   H   HCR6  0   0.281   -8.8989   1.6365  -2.0944
 90N  H7   H   HNH1  0   0.409   -5.1977  -1.2445   0.2303
 90N  H8   H   HCR5  0   0.289   -1.6582   1.6601   0.2564
 90N  H9   H   HNH1  0   0.430   -0.4334  -3.3838  -0.0363
 90N  H10  H   HCR6  0   0.298    1.6220  -0.3065   0.2875
 90N  H11  H   HCR6  0   0.284    1.4295  -4.5817   0.0156
 90N  H12  H   HCR6  0   0.273    3.8723  -4.7007   0.1574
 90N  H13  H   HCR6  0   0.269    5.2200  -2.6571   0.3497
 90N  H14  H   HNH1  0   0.423    5.7647  -0.8638  -0.6532
 90N  H15  H   HCH3  0   0.266    9.5866   1.5080  -2.4680
 90N  H16  H   HCH3  0   0.253   10.6348   1.8015  -1.0788
 90N  H17  H   HCH3  0   0.257   10.0490   0.1613  -1.4411
 90N  H18  H   HNH2  0   0.408    8.1366   4.4007   1.7519
 90N  H19  H   HNH2  0   0.408    6.5397   3.9371   2.2308

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
 90N  NAU  CAT  single    1.330  0.020  1.330
 90N  NAV  CAT  aromatic  1.341  0.020  1.341
 90N  NAV  CAW  aromatic  1.321  0.020  1.321
 90N  CAT  NAS  aromatic  1.339  0.020  1.339
 90N  CAX  CAW  single    1.492  0.020  1.492
 90N  CAW  NAY  aromatic  1.330  0.020  1.330
 90N  NAS  CAR  aromatic  1.313  0.020  1.313
 90N  NAY  CAR  aromatic  1.332  0.020  1.332
 90N  CAR  NAQ  single    1.378  0.020  1.378
 90N  NAQ  CAP  single    1.373  0.020  1.373
 90N  CAP  OAZ  double    1.210  0.020  1.210
 90N  CAP  CAO  single    1.495  0.020  1.495
 90N  CBA  CAO  aromatic  1.393  0.020  1.393
 90N  CBA  CAK  aromatic  1.391  0.020  1.391
 90N  CAO  CAN  aromatic  1.390  0.020  1.390
 90N  NAJ  CAK  single    1.394  0.020  1.394
 90N  NAJ  CAI  single    1.349  0.020  1.349
 90N  NAH  CAI  aromatic  1.302  0.020  1.302
 90N  NAH  CAG  aromatic  1.354  0.020  1.354
 90N  CAK  CAL  aromatic  1.399  0.020  1.399
 90N  CAI  SBB  aromatic  1.742  0.020  1.742
 90N  CAG  CAF  aromatic  1.361  0.020  1.361
 90N  CAN  CAM  aromatic  1.388  0.020  1.388
 90N  CAL  CAM  aromatic  1.381  0.020  1.381
 90N  SBB  CAF  aromatic  1.739  0.020  1.739
 90N  CAF  CAE  single    1.467  0.020  1.467
 90N  CL1  CAB  single    1.728  0.020  1.728
 90N  NAD  CAE  single    1.358  0.020  1.358
 90N  NAD  CAC  single    1.409  0.020  1.409
 90N  CAE  OBC  double    1.219  0.020  1.219
 90N  CAC  CAB  aromatic  1.393  0.020  1.393
 90N  CAC  CBD  aromatic  1.398  0.020  1.398
 90N  CAB  CBH  aromatic  1.385  0.020  1.385
 90N  CBD  CBE  single    1.499  0.020  1.499
 90N  CBD  CBF  aromatic  1.391  0.020  1.391
 90N  CBH  CBG  aromatic  1.386  0.020  1.386
 90N  CBF  CBG  aromatic  1.387  0.020  1.387
 90N  CBE  H1   single    0.970  0.020  1.090
 90N  CBE  H2   single    0.970  0.020  1.090
 90N  CBE  H3   single    0.970  0.020  1.090
 90N  CBF  H4   single    0.930  0.020  1.080
 90N  CBG  H5   single    0.930  0.020  1.080
 90N  CBH  H6   single    0.930  0.020  1.080
 90N  NAD  H7   single    0.860  0.020  1.020
 90N  CAG  H8   single    0.930  0.020  1.080
 90N  NAJ  H9   single    0.860  0.020  1.020
 90N  CBA  H10  single    0.930  0.020  1.080
 90N  CAL  H11  single    0.930  0.020  1.080
 90N  CAM  H12  single    0.930  0.020  1.080
 90N  CAN  H13  single    0.930  0.020  1.080
 90N  NAQ  H14  single    0.860  0.020  1.020
 90N  CAX  H15  single    0.970  0.020  1.090
 90N  CAX  H16  single    0.970  0.020  1.090
 90N  CAX  H17  single    0.970  0.020  1.090
 90N  NAU  H18  single    0.860  0.020  1.020
 90N  NAU  H19  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
 90N  H3   CBE  H2   107.92  3.000
 90N  H3   CBE  H1   107.55  3.000
 90N  H2   CBE  H1   107.07  3.000
 90N  H3   CBE  CBD  110.71  3.000
 90N  H2   CBE  CBD  111.43  3.000
 90N  H1   CBE  CBD  111.95  3.000
 90N  CAC  CBD  CBF  118.67  3.000
 90N  CBF  CBD  CBE  121.02  3.000
 90N  CAC  CBD  CBE  120.31  3.000
 90N  H4   CBF  CBG  119.62  3.000
 90N  H4   CBF  CBD  119.31  3.000
 90N  CBG  CBF  CBD  121.07  3.000
 90N  H5   CBG  CBH  119.54  3.000
 90N  H5   CBG  CBF  120.07  3.000
 90N  CBH  CBG  CBF  120.38  3.000
 90N  H6   CBH  CAB  120.25  3.000
 90N  H6   CBH  CBG  120.87  3.000
 90N  CAB  CBH  CBG  118.87  3.000
 90N  CAC  CAB  CL1  119.65  3.000
 90N  CAC  CAB  CBH  121.27  3.000
 90N  CL1  CAB  CBH  119.07  3.000
 90N  NAD  CAC  CAB  120.56  3.000
 90N  CAB  CAC  CBD  119.73  3.000
 90N  NAD  CAC  CBD  119.70  3.000
 90N  H7   NAD  CAE  120.22  3.000
 90N  H7   NAD  CAC  116.92  3.000
 90N  CAE  NAD  CAC  122.08  3.000
 90N  CAF  CAE  OBC  121.08  3.000
 90N  OBC  CAE  NAD  122.54  3.000
 90N  CAF  CAE  NAD  116.38  3.000
 90N  CAG  CAF  SBB  108.81  3.000
 90N  SBB  CAF  CAE  126.04  3.000
 90N  CAG  CAF  CAE  125.15  3.000
 90N  CAI  SBB  CAF   88.75  3.000
 90N  H8   CAG  NAH  119.27  3.000
 90N  H8   CAG  CAF  123.78  3.000
 90N  NAH  CAG  CAF  116.95  3.000
 90N  CAI  NAH  CAG  110.89  3.000
 90N  NAJ  CAI  NAH  126.44  3.000
 90N  NAH  CAI  SBB  114.60  3.000
 90N  NAJ  CAI  SBB  118.96  3.000
 90N  H9   NAJ  CAK  114.64  3.000
 90N  H9   NAJ  CAI  116.17  3.000
 90N  CAK  NAJ  CAI  129.19  3.000
 90N  CAL  CAK  CBA  119.28  3.000
 90N  CAL  CAK  NAJ  116.49  3.000
 90N  CBA  CAK  NAJ  124.23  3.000
 90N  H10  CBA  CAO  119.90  3.000
 90N  H10  CBA  CAK  120.30  3.000
 90N  CAO  CBA  CAK  119.80  3.000
 90N  H11  CAL  CAM  119.73  3.000
 90N  H11  CAL  CAK  119.85  3.000
 90N  CAM  CAL  CAK  120.43  3.000
 90N  H12  CAM  CAN  119.96  3.000
 90N  H12  CAM  CAL  119.45  3.000
 90N  CAN  CAM  CAL  120.59  3.000
 90N  H13  CAN  CAO  121.70  3.000
 90N  H13  CAN  CAM  119.14  3.000
 90N  CAO  CAN  CAM  119.13  3.000
 90N  CAP  CAO  CAN  122.19  3.000
 90N  CAN  CAO  CBA  120.76  3.000
 90N  CAP  CAO  CBA  116.99  3.000
 90N  NAQ  CAP  OAZ  124.20  3.000
 90N  OAZ  CAP  CAO  121.78  3.000
 90N  NAQ  CAP  CAO  114.02  3.000
 90N  H14  NAQ  CAR  113.11  3.000
 90N  H14  NAQ  CAP  117.65  3.000
 90N  CAR  NAQ  CAP  129.16  3.000
 90N  NAY  CAR  NAS  126.31  3.000
 90N  NAY  CAR  NAQ  113.50  3.000
 90N  NAS  CAR  NAQ  120.17  3.000
 90N  CAT  NAS  CAR  114.19  3.000
 90N  CAW  NAY  CAR  114.64  3.000
 90N  NAV  CAW  CAX  118.01  3.000
 90N  CAX  CAW  NAY  117.06  3.000
 90N  NAV  CAW  NAY  124.92  3.000
 90N  H17  CAX  H16  109.70  3.000
 90N  H17  CAX  H15  107.23  3.000
 90N  H16  CAX  H15  108.18  3.000
 90N  H17  CAX  CAW  110.81  3.000
 90N  H16  CAX  CAW  111.25  3.000
 90N  H15  CAX  CAW  109.55  3.000
 90N  CAT  NAV  CAW  115.15  3.000
 90N  NAU  CAT  NAV  117.69  3.000
 90N  NAV  CAT  NAS  124.79  3.000
 90N  NAU  CAT  NAS  117.52  3.000
 90N  H19  NAU  H18  118.85  3.000
 90N  H19  NAU  CAT  120.57  3.000
 90N  H18  NAU  CAT  120.41  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
 90N  CONST_01  CBH  CAB  CAC  CBD     0.00   0.0  0
 90N  CONST_02  CBH  CBG  CBF  CBD     0.00   0.0  0
 90N  CONST_03  CAB  CAC  CBD  CBF     0.00   0.0  0
 90N  CONST_04  CAB  CBH  CBG  CBF     0.00   0.0  0
 90N  CONST_05  CAC  CAB  CBH  CBG     0.00   0.0  0
 90N  CONST_06  CAC  CBD  CBF  CBG     0.00   0.0  0
 90N  CONST_07  CAI  NAH  CAG  CAF     0.00   0.0  0
 90N  CONST_08  NAH  CAI  SBB  CAF     0.00   0.0  0
 90N  CONST_09  CAG  NAH  CAI  SBB     0.00   0.0  0
 90N  CONST_10  NAH  CAG  CAF  SBB     0.00   0.0  0
 90N  CONST_11  CAI  SBB  CAF  CAG     0.00   0.0  0
 90N  CONST_12  CAN  CAO  CBA  CAK     0.00   0.0  0
 90N  CONST_13  CAN  CAM  CAL  CAK     0.00   0.0  0
 90N  CONST_14  CAM  CAN  CAO  CBA     0.00   0.0  0
 90N  CONST_15  CAM  CAL  CAK  CBA     0.00   0.0  0
 90N  CONST_16  CAO  CBA  CAK  CAL     0.00   0.0  0
 90N  CONST_17  CAO  CAN  CAM  CAL     0.00   0.0  0
 90N  CONST_18  NAV  CAT  NAS  CAR     0.00   0.0  0
 90N  CONST_19  NAV  CAW  NAY  CAR     0.00   0.0  0
 90N  CONST_20  CAW  NAV  CAT  NAS     0.00   0.0  0
 90N  CONST_21  CAW  NAY  CAR  NAS     0.00   0.0  0
 90N  CONST_22  CAT  NAV  CAW  NAY     0.00   0.0  0
 90N  CONST_23  CAT  NAS  CAR  NAY     0.00   0.0  0
 90N  CONST_24  CAB  CAC  CBD  CBE   180.00   0.0  0
 90N  CONST_25  CBG  CBF  CBD  CBE   180.00   0.0  0
 90N  CONST_26  CL1  CAB  CAC  CBD   180.00   0.0  0
 90N  CONST_27  NAD  CAC  CBD  CBF   180.00   0.0  0
 90N  CONST_28  CL1  CAB  CBH  CBG   180.00   0.0  0
 90N  CONST_29  NAD  CAC  CAB  CBH   180.00   0.0  0
 90N  CONST_30  NAH  CAG  CAF  CAE   180.00   0.0  0
 90N  CONST_31  CAI  SBB  CAF  CAE   180.00   0.0  0
 90N  CONST_32  NAJ  CAI  SBB  CAF   180.00   0.0  0
 90N  CONST_33  NAJ  CAI  NAH  CAG   180.00   0.0  0
 90N  CONST_34  CAO  CBA  CAK  NAJ   180.00   0.0  0
 90N  CONST_35  CAM  CAL  CAK  NAJ   180.00   0.0  0
 90N  CONST_36  CAP  CAO  CBA  CAK   180.00   0.0  0
 90N  CONST_37  CAP  CAO  CAN  CAM   180.00   0.0  0
 90N  CONST_38  CAT  NAS  CAR  NAQ   180.00   0.0  0
 90N  CONST_39  CAW  NAY  CAR  NAQ   180.00   0.0  0
 90N  CONST_40  NAU  CAT  NAS  CAR   180.00   0.0  0
 90N  CONST_41  CAX  CAW  NAY  CAR   180.00   0.0  0
 90N  CONST_42  NAU  CAT  NAV  CAW   180.00   0.0  0
 90N  CONST_43  CAT  NAV  CAW  CAX   180.00   0.0  0
 90N  CONST_44  H5   CBG  CBF  CBD   180.00   0.0  0
 90N  CONST_45  H6   CBH  CBG  CBF   180.00   0.0  0
 90N  CONST_46  H4   CBF  CBG  CBH   180.00   0.0  0
 90N  CONST_47  H8   CAG  CAF  SBB   180.00   0.0  0
 90N  CONST_48  H12  CAM  CAL  CAK   180.00   0.0  0
 90N  CONST_49  H13  CAN  CAO  CBA   180.00   0.0  0
 90N  CONST_50  H11  CAL  CAK  CBA   180.00   0.0  0
 90N  CONST_51  H10  CBA  CAK  CAL   180.00   0.0  0
 90N  CONST_52  CAF  CAE  NAD  CAC   180.00   0.0  0
 90N  CONST_53  CAR  NAQ  CAP  CAO   180.00   0.0  0
 90N  CONST_56  NAS  CAR  NAQ  CAP     0.00   0.0  0
 90N  CONST_57  NAY  CAR  NAQ  CAP   180.00   0.0  0
 90N  CONST_59  H18  NAU  CAT  NAS   180.00   0.0  0
 90N  CONST_60  H19  NAU  CAT  NAS     0.00   0.0  0
 90N  CONST_61  H14  NAQ  CAR  NAS   180.00   0.0  0
 90N  CONST_62  OBC  CAE  NAD  CAC     0.00   0.0  0
 90N  CONST_63  CAR  NAQ  CAP  OAZ     0.00   0.0  0
 90N  Var_01    CAK  NAJ  CAI  SBB   178.60  30.0  2
 90N  Var_02    CBA  CAK  NAJ  CAI    -0.31  30.0  2
 90N  Var_03    CAG  CAF  CAE  NAD  -171.82  30.0  1
 90N  Var_04    NAQ  CAP  CAO  CBA  -152.79  30.0  2
 90N  Var_05    H1   CBE  CBD  CBF   118.26  30.0  2
 90N  Var_06    H15  CAX  CAW  NAY    76.90  30.0  2

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
 90N  plan-1  CAE  0.020
 90N  plan-1  CAF  0.020
 90N  plan-1  SBB  0.020
 90N  plan-1  CAG  0.020
 90N  plan-1  NAH  0.020
 90N  plan-1  CAI  0.020
 90N  plan-1  NAJ  0.020
 90N  plan-1  H8   0.020
 90N  plan-2  CAT  0.020
 90N  plan-2  NAU  0.020
 90N  plan-2  H18  0.020
 90N  plan-2  H19  0.020
 90N  plan-3  CBE  0.020
 90N  plan-3  CBD  0.020
 90N  plan-3  CBF  0.020
 90N  plan-3  CBG  0.020
 90N  plan-3  CBH  0.020
 90N  plan-3  CAB  0.020
 90N  plan-3  CL1  0.020
 90N  plan-3  CAC  0.020
 90N  plan-3  NAD  0.020
 90N  plan-3  H4   0.020
 90N  plan-3  H5   0.020
 90N  plan-3  H6   0.020
 90N  plan-4  NAJ  0.020
 90N  plan-4  CAK  0.020
 90N  plan-4  CBA  0.020
 90N  plan-4  CAL  0.020
 90N  plan-4  CAM  0.020
 90N  plan-4  CAN  0.020
 90N  plan-4  CAO  0.020
 90N  plan-4  CAP  0.020
 90N  plan-4  H10  0.020
 90N  plan-4  H11  0.020
 90N  plan-4  H12  0.020
 90N  plan-4  H13  0.020
 90N  plan-5  NAQ  0.020
 90N  plan-5  CAR  0.020
 90N  plan-5  NAS  0.020
 90N  plan-5  NAY  0.020
 90N  plan-5  CAW  0.020
 90N  plan-5  CAX  0.020
 90N  plan-5  NAV  0.020
 90N  plan-5  CAT  0.020
 90N  plan-5  NAU  0.020
 90N  plan-6  CAC  0.020
 90N  plan-6  NAD  0.020
 90N  plan-6  CAE  0.020
 90N  plan-6  OBC  0.020
 90N  plan-6  CAF  0.020
 90N  plan-6  H7   0.020
 90N  plan-7  CAO  0.020
 90N  plan-7  CAP  0.020
 90N  plan-7  OAZ  0.020
 90N  plan-7  NAQ  0.020
 90N  plan-7  CAR  0.020
 90N  plan-7  H14  0.020

