# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:22:11 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@H](O)CC4)nc2
#
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
 90W  90W  ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide  ligand  58  33  .  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_90W
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
 90W  CAS  C   CH2   0  -0.441    6.4219  -1.7458  -0.5517
 90W  CAT  C   CH2   0  -0.466    7.3744  -2.9002  -0.2587
 90W  CAU  C   CH1   0   0.085    8.7981  -2.3985  -0.0784
 90W  OAV  O   OH1   0  -0.678    9.6227  -3.5107   0.2040
 90W  CAW  C   CH2   0  -0.481    8.8554  -1.3456   1.0233
 90W  CAX  C   CH2   0  -0.453    7.9100  -0.1837   0.7351
 90W  CAR  C   CH1   0  -0.057    6.4816  -0.6833   0.5455
 90W  NAQ  N   NH1   0  -0.658    5.5992   0.4311   0.2590
 90W  CAP  C   C     0   0.541    4.3081   0.4653   0.6262
 90W  OAY  O   O     0  -0.491    3.7722  -0.4265   1.2714
 90W  CAO  C   CR6   0  -0.016    3.5344   1.6760   0.1969
 90W  CAZ  C   CR16  0  -0.344    2.1526   1.5366   0.0944
 90W  CAN  C   CR16  0  -0.320    4.1411   2.8989  -0.0679
 90W  CAM  C   CR16  0  -0.230    3.3571   3.9760  -0.4580
 90W  CAL  C   CR16  0  -0.345    1.9882   3.8407  -0.5846
 90W  CAK  C   CR6   0   0.389    1.3717   2.6166  -0.3073
 90W  NAJ  N   NH1   0  -0.767   -0.0137   2.5673  -0.4626
 90W  CAI  C   CR5   0   0.347   -0.8631   1.5488  -0.2185
 90W  SBA  S   S2    0   0.202   -2.5577   1.7596  -0.5703
 90W  NAH  N   N     0  -0.450   -0.5519   0.3792   0.2626
 90W  CAG  C   CR15  0   0.079   -1.6511  -0.4018   0.3828
 90W  CAF  C   CR5   0  -0.411   -2.8390   0.1411   0.0002
 90W  CAE  C   C     0   0.536   -4.1360  -0.5405   0.0658
 90W  OBB  O   O     0  -0.456   -4.2123  -1.7186   0.3678
 90W  NAD  N   NH1   0  -0.766   -5.2298   0.2108  -0.2249
 90W  CAC  C   CR6   0   0.355   -6.5332  -0.3210  -0.1859
 90W  CAB  C   CR6   0  -0.072   -6.9638  -1.2143  -1.1639
 90W  CLA  CL  CL    0  -0.112   -5.8959  -1.6548  -2.4488
 90W  CBG  C   CR16  0  -0.249   -8.2437  -1.7439  -1.1409
 90W  CBF  C   CR16  0  -0.246   -9.1088  -1.3602  -0.1286
 90W  CBE  C   CR16  0  -0.310   -8.6963  -0.4613   0.8429
 90W  CBC  C   CR6   0   0.075   -7.4080   0.0634   0.8345
 90W  CBD  C   CH3   0  -0.728   -6.9587   1.0247   1.8935
 90W  H1   H   HCH2  0   0.220    6.6863  -1.2837  -1.5092
 90W  H2   H   HCH2  0   0.246    5.4006  -2.1188  -0.6506
 90W  H3   H   HCH2  0   0.221    7.0569  -3.4166   0.6539
 90W  H4   H   HCH2  0   0.241    7.3326  -3.6309  -1.0702
 90W  H5   H   HCH1  0   0.187    9.1103  -1.9209  -1.0210
 90W  H6   H   HOH1  0   0.446   10.5302  -3.2000   0.2815
 90W  H7   H   HCH2  0   0.222    8.5841  -1.8116   1.9769
 90W  H8   H   HCH2  0   0.239    9.8765  -0.9685   1.1322
 90W  H9   H   HCH2  0   0.248    7.9468   0.5418   1.5503
 90W  H10  H   HCH2  0   0.224    8.2362   0.3395  -0.1713
 90W  H11  H   HCH1  0   0.242    6.1470  -1.1301   1.4847
 90W  H12  H   HNH1  0   0.400    5.9350   1.1145  -0.4012
 90W  H13  H   HCR6  0   0.293    1.6947   0.5880   0.3231
 90W  H14  H   HCR6  0   0.258    5.2078   3.0371   0.0495
 90W  H15  H   HCR6  0   0.270    3.8163   4.9340  -0.6616
 90W  H16  H   HCR6  0   0.280    1.3912   4.6901  -0.8951
 90W  H17  H   HNH1  0   0.429   -0.4295   3.4210  -0.8030
 90W  H18  H   HCR5  0   0.288   -1.5477  -1.4032   0.7760
 90W  H19  H   HNH1  0   0.409   -5.1456   1.2110  -0.3304
 90W  H20  H   HCR6  0   0.281   -8.5606  -2.4377  -1.9072
 90W  H21  H   HCR6  0   0.269  -10.1117  -1.7646  -0.1026
 90W  H22  H   HCR6  0   0.260   -9.3814  -0.1679   1.6282
 90W  H23  H   HCH3  0   0.254   -6.7621   2.0162   1.4813
 90W  H24  H   HCH3  0   0.257   -7.7216   1.1360   2.6617
 90W  H25  H   HCH3  0   0.254   -6.0399   0.6899   2.3762

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
 90W  CAL  CAM  aromatic  1.381  0.020  1.381
 90W  CAL  CAK  aromatic  1.398  0.020  1.398
 90W  CAM  CAN  aromatic  1.388  0.020  1.388
 90W  NAJ  CAK  single    1.395  0.020  1.395
 90W  NAJ  CAI  single    1.348  0.020  1.348
 90W  NAH  CAI  aromatic  1.302  0.020  1.302
 90W  NAH  CAG  aromatic  1.354  0.020  1.354
 90W  CAK  CAZ  aromatic  1.392  0.020  1.392
 90W  CAI  SBA  aromatic  1.744  0.020  1.744
 90W  CAG  CAF  aromatic  1.361  0.020  1.361
 90W  CAN  CAO  aromatic  1.391  0.020  1.391
 90W  CAZ  CAO  aromatic  1.393  0.020  1.393
 90W  CAF  SBA  aromatic  1.739  0.020  1.739
 90W  CAF  CAE  single    1.467  0.020  1.467
 90W  CAO  CAP  single    1.500  0.020  1.500
 90W  NAD  CAE  single    1.358  0.020  1.358
 90W  NAD  CAC  single    1.408  0.020  1.408
 90W  CBD  CBC  single    1.499  0.020  1.499
 90W  CAE  OBB  double    1.219  0.020  1.219
 90W  CAP  NAQ  single    1.343  0.020  1.343
 90W  CAP  OAY  double    1.224  0.020  1.224
 90W  CAC  CBC  aromatic  1.398  0.020  1.398
 90W  CAC  CAB  aromatic  1.393  0.020  1.393
 90W  CBC  CBE  aromatic  1.391  0.020  1.391
 90W  NAQ  CAR  single    1.450  0.020  1.450
 90W  CAB  CLA  single    1.728  0.020  1.728
 90W  CAB  CBG  aromatic  1.385  0.020  1.385
 90W  CBE  CBF  aromatic  1.386  0.020  1.386
 90W  CAR  CAX  single    1.525  0.020  1.525
 90W  CAR  CAS  single    1.528  0.020  1.528
 90W  CAX  CAW  single    1.525  0.020  1.525
 90W  CAS  CAT  single    1.525  0.020  1.525
 90W  CBG  CBF  aromatic  1.386  0.020  1.386
 90W  CAW  CAU  single    1.525  0.020  1.525
 90W  CAT  CAU  single    1.520  0.020  1.520
 90W  CAU  OAV  single    1.413  0.020  1.413
 90W  CAS  H1   single    0.970  0.020  1.090
 90W  CAS  H2   single    0.970  0.020  1.090
 90W  CAT  H3   single    0.970  0.020  1.090
 90W  CAT  H4   single    0.970  0.020  1.090
 90W  CAU  H5   single    0.970  0.020  1.090
 90W  OAV  H6   single    0.850  0.020  0.980
 90W  CAW  H7   single    0.970  0.020  1.090
 90W  CAW  H8   single    0.970  0.020  1.090
 90W  CAX  H9   single    0.970  0.020  1.090
 90W  CAX  H10  single    0.970  0.020  1.090
 90W  CAR  H11  single    0.970  0.020  1.090
 90W  NAQ  H12  single    0.860  0.020  1.020
 90W  CAZ  H13  single    0.930  0.020  1.080
 90W  CAN  H14  single    0.930  0.020  1.080
 90W  CAM  H15  single    0.930  0.020  1.080
 90W  CAL  H16  single    0.930  0.020  1.080
 90W  NAJ  H17  single    0.860  0.020  1.020
 90W  CAG  H18  single    0.930  0.020  1.080
 90W  NAD  H19  single    0.860  0.020  1.020
 90W  CBG  H20  single    0.930  0.020  1.080
 90W  CBF  H21  single    0.930  0.020  1.080
 90W  CBE  H22  single    0.930  0.020  1.080
 90W  CBD  H23  single    0.970  0.020  1.090
 90W  CBD  H24  single    0.970  0.020  1.090
 90W  CBD  H25  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
 90W  H2   CAS  H1   106.90  3.000
 90W  H2   CAS  CAR  109.82  3.000
 90W  H1   CAS  CAR  108.95  3.000
 90W  H2   CAS  CAT  110.06  3.000
 90W  H1   CAS  CAT  109.66  3.000
 90W  CAR  CAS  CAT  111.34  3.000
 90W  H4   CAT  H3   107.00  3.000
 90W  H4   CAT  CAU  110.16  3.000
 90W  H3   CAT  CAU  109.16  3.000
 90W  H4   CAT  CAS  109.85  3.000
 90W  H3   CAT  CAS  109.62  3.000
 90W  CAU  CAT  CAS  110.97  3.000
 90W  H5   CAU  CAW  107.95  3.000
 90W  H5   CAU  OAV  110.29  3.000
 90W  CAW  CAU  OAV  112.15  3.000
 90W  H5   CAU  CAT  107.88  3.000
 90W  OAV  CAU  CAT  108.08  3.000
 90W  CAW  CAU  CAT  110.41  3.000
 90W  H6   OAV  CAU  108.20  3.000
 90W  H8   CAW  H7   106.92  3.000
 90W  H8   CAW  CAX  109.55  3.000
 90W  H7   CAW  CAX  109.57  3.000
 90W  H8   CAW  CAU  110.18  3.000
 90W  H7   CAW  CAU  109.02  3.000
 90W  CAX  CAW  CAU  111.47  3.000
 90W  H10  CAX  H9   106.87  3.000
 90W  H10  CAX  CAR  109.41  3.000
 90W  H9   CAX  CAR  110.00  3.000
 90W  H10  CAX  CAW  109.60  3.000
 90W  H9   CAX  CAW  110.13  3.000
 90W  CAR  CAX  CAW  110.75  3.000
 90W  H11  CAR  NAQ  107.32  3.000
 90W  H11  CAR  CAX  108.30  3.000
 90W  NAQ  CAR  CAX  110.04  3.000
 90W  H11  CAR  CAS  108.72  3.000
 90W  CAX  CAR  CAS  110.70  3.000
 90W  NAQ  CAR  CAS  111.63  3.000
 90W  H12  NAQ  CAP  118.83  3.000
 90W  H12  NAQ  CAR  116.60  3.000
 90W  CAP  NAQ  CAR  123.42  3.000
 90W  CAO  CAP  OAY  120.88  3.000
 90W  OAY  CAP  NAQ  123.12  3.000
 90W  CAO  CAP  NAQ  116.00  3.000
 90W  CAN  CAO  CAZ  120.46  3.000
 90W  CAZ  CAO  CAP  116.88  3.000
 90W  CAN  CAO  CAP  122.65  3.000
 90W  H13  CAZ  CAK  120.37  3.000
 90W  H13  CAZ  CAO  119.61  3.000
 90W  CAK  CAZ  CAO  120.02  3.000
 90W  H14  CAN  CAM  119.22  3.000
 90W  H14  CAN  CAO  121.45  3.000
 90W  CAM  CAN  CAO  119.30  3.000
 90W  H15  CAM  CAL  119.35  3.000
 90W  H15  CAM  CAN  120.02  3.000
 90W  CAL  CAM  CAN  120.63  3.000
 90W  H16  CAL  CAK  120.01  3.000
 90W  H16  CAL  CAM  119.69  3.000
 90W  CAK  CAL  CAM  120.29  3.000
 90W  NAJ  CAK  CAL  116.53  3.000
 90W  NAJ  CAK  CAZ  124.19  3.000
 90W  CAL  CAK  CAZ  119.28  3.000
 90W  H17  NAJ  CAI  116.14  3.000
 90W  H17  NAJ  CAK  114.65  3.000
 90W  CAI  NAJ  CAK  129.21  3.000
 90W  NAH  CAI  SBA  114.54  3.000
 90W  SBA  CAI  NAJ  118.97  3.000
 90W  NAH  CAI  NAJ  126.49  3.000
 90W  CAF  SBA  CAI   88.77  3.000
 90W  CAG  NAH  CAI  110.91  3.000
 90W  H18  CAG  CAF  123.74  3.000
 90W  H18  CAG  NAH  119.28  3.000
 90W  CAF  CAG  NAH  116.98  3.000
 90W  CAE  CAF  CAG  125.03  3.000
 90W  CAE  CAF  SBA  126.17  3.000
 90W  CAG  CAF  SBA  108.80  3.000
 90W  NAD  CAE  OBB  122.51  3.000
 90W  OBB  CAE  CAF  121.04  3.000
 90W  NAD  CAE  CAF  116.45  3.000
 90W  H19  NAD  CAC  117.02  3.000
 90W  H19  NAD  CAE  120.22  3.000
 90W  CAC  NAD  CAE  122.03  3.000
 90W  CBC  CAC  CAB  119.70  3.000
 90W  CAB  CAC  NAD  120.59  3.000
 90W  CBC  CAC  NAD  119.70  3.000
 90W  CBG  CAB  CLA  119.07  3.000
 90W  CBG  CAB  CAC  121.28  3.000
 90W  CLA  CAB  CAC  119.65  3.000
 90W  H20  CBG  CBF  120.82  3.000
 90W  H20  CBG  CAB  120.29  3.000
 90W  CBF  CBG  CAB  118.88  3.000
 90W  H21  CBF  CBE  120.09  3.000
 90W  H21  CBF  CBG  119.53  3.000
 90W  CBE  CBF  CBG  120.38  3.000
 90W  H22  CBE  CBC  119.22  3.000
 90W  H22  CBE  CBF  119.72  3.000
 90W  CBC  CBE  CBF  121.05  3.000
 90W  CBD  CBC  CBE  121.01  3.000
 90W  CBE  CBC  CAC  118.70  3.000
 90W  CBD  CBC  CAC  120.29  3.000
 90W  H25  CBD  H24  108.03  3.000
 90W  H25  CBD  H23  107.11  3.000
 90W  H24  CBD  H23  107.45  3.000
 90W  H25  CBD  CBC  111.61  3.000
 90W  H24  CBD  CBC  110.74  3.000
 90W  H23  CBD  CBC  111.69  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
 90W  CONST_01  CAL  CAM  CAN  CAO    0.00   0.0  0
 90W  CONST_02  CAL  CAK  CAZ  CAO    0.00   0.0  0
 90W  CONST_03  CAM  CAL  CAK  CAZ    0.00   0.0  0
 90W  CONST_04  CAM  CAN  CAO  CAZ    0.00   0.0  0
 90W  CONST_05  CAK  CAL  CAM  CAN    0.00   0.0  0
 90W  CONST_06  CAK  CAZ  CAO  CAN    0.00   0.0  0
 90W  CONST_07  CAF  CAG  NAH  CAI    0.00   0.0  0
 90W  CONST_08  CAG  CAF  SBA  CAI    0.00   0.0  0
 90W  CONST_09  CAG  NAH  CAI  SBA    0.00   0.0  0
 90W  CONST_10  NAH  CAG  CAF  SBA    0.00   0.0  0
 90W  CONST_11  CAF  SBA  CAI  NAH    0.00   0.0  0
 90W  CONST_12  CBF  CBE  CBC  CAC    0.00   0.0  0
 90W  CONST_13  CBF  CBG  CAB  CAC    0.00   0.0  0
 90W  CONST_14  CBE  CBC  CAC  CAB    0.00   0.0  0
 90W  CONST_15  CBE  CBF  CBG  CAB    0.00   0.0  0
 90W  CONST_16  CBC  CAC  CAB  CBG    0.00   0.0  0
 90W  CONST_17  CBC  CBE  CBF  CBG    0.00   0.0  0
 90W  CONST_18  CAM  CAN  CAO  CAP  180.00   0.0  0
 90W  CONST_19  CAK  CAZ  CAO  CAP  180.00   0.0  0
 90W  CONST_20  NAJ  CAK  CAZ  CAO  180.00   0.0  0
 90W  CONST_21  NAJ  CAK  CAL  CAM  180.00   0.0  0
 90W  CONST_22  CAG  NAH  CAI  NAJ  180.00   0.0  0
 90W  CONST_23  CAF  SBA  CAI  NAJ  180.00   0.0  0
 90W  CONST_24  CAE  CAF  SBA  CAI  180.00   0.0  0
 90W  CONST_25  CAE  CAF  CAG  NAH  180.00   0.0  0
 90W  CONST_26  CBE  CBC  CAC  NAD  180.00   0.0  0
 90W  CONST_27  CBG  CAB  CAC  NAD  180.00   0.0  0
 90W  CONST_28  CBD  CBC  CAC  CAB  180.00   0.0  0
 90W  CONST_29  CBC  CAC  CAB  CLA  180.00   0.0  0
 90W  CONST_30  CBF  CBG  CAB  CLA  180.00   0.0  0
 90W  CONST_31  CBD  CBC  CBE  CBF  180.00   0.0  0
 90W  CONST_32  H15  CAM  CAN  CAO  180.00   0.0  0
 90W  CONST_33  H16  CAL  CAK  CAZ  180.00   0.0  0
 90W  CONST_34  H14  CAN  CAO  CAZ  180.00   0.0  0
 90W  CONST_35  H13  CAZ  CAO  CAN  180.00   0.0  0
 90W  CONST_36  H18  CAG  NAH  CAI  180.00   0.0  0
 90W  CONST_37  H22  CBE  CBC  CAC  180.00   0.0  0
 90W  CONST_38  H20  CBG  CAB  CAC  180.00   0.0  0
 90W  CONST_39  H21  CBF  CBG  CAB  180.00   0.0  0
 90W  CONST_40  CAO  CAP  NAQ  CAR  180.00   0.0  0
 90W  CONST_41  CAC  NAD  CAE  CAF  180.00   0.0  0
 90W  CONST_45  OAY  CAP  NAQ  CAR    0.00   0.0  0
 90W  CONST_46  CAC  NAD  CAE  OBB    0.00   0.0  0
 90W  CONST_47  H12  NAQ  CAP  CAO    0.00   0.0  0
 90W  Var_01    CAR  CAX  CAW  CAU   56.45  30.0  1
 90W  Var_02    CAR  CAS  CAT  CAU  -56.40  30.0  1
 90W  Var_03    CAI  NAJ  CAK  CAZ    3.09  30.0  1
 90W  Var_04    NAH  CAI  NAJ  CAK    2.10  30.0  2
 90W  Var_05    CAN  CAO  CAP  NAQ  -25.04  30.0  1
 90W  Var_06    NAD  CAE  CAF  SBA   -6.81  30.0  2
 90W  Var_07    H23  CBD  CBC  CAC   66.10  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 90W  chir_01  CAU  CAW  CAT  OAV  positiv
 90W  chir_02  CAR  NAQ  CAX  CAS  positiv

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
 90W  plan-1  NAJ  0.020
 90W  plan-1  CAI  0.020
 90W  plan-1  SBA  0.020
 90W  plan-1  NAH  0.020
 90W  plan-1  CAG  0.020
 90W  plan-1  CAF  0.020
 90W  plan-1  CAE  0.020
 90W  plan-1  H18  0.020
 90W  plan-2  CAP  0.020
 90W  plan-2  CAO  0.020
 90W  plan-2  CAZ  0.020
 90W  plan-2  CAN  0.020
 90W  plan-2  CAM  0.020
 90W  plan-2  CAL  0.020
 90W  plan-2  CAK  0.020
 90W  plan-2  NAJ  0.020
 90W  plan-2  H13  0.020
 90W  plan-2  H14  0.020
 90W  plan-2  H15  0.020
 90W  plan-2  H16  0.020
 90W  plan-3  NAD  0.020
 90W  plan-3  CAC  0.020
 90W  plan-3  CAB  0.020
 90W  plan-3  CLA  0.020
 90W  plan-3  CBG  0.020
 90W  plan-3  CBF  0.020
 90W  plan-3  CBE  0.020
 90W  plan-3  CBC  0.020
 90W  plan-3  CBD  0.020
 90W  plan-3  H20  0.020
 90W  plan-3  H21  0.020
 90W  plan-3  H22  0.020
 90W  plan-4  CAF  0.020
 90W  plan-4  CAE  0.020
 90W  plan-4  OBB  0.020
 90W  plan-4  NAD  0.020
 90W  plan-4  CAC  0.020
 90W  plan-4  H19  0.020
 90W  plan-5  CAR  0.020
 90W  plan-5  NAQ  0.020
 90W  plan-5  CAP  0.020
 90W  plan-5  OAY  0.020
 90W  plan-5  CAO  0.020
 90W  plan-5  H12  0.020

