# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:21:23 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: ~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O
#
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
 8CR  8CR  ~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide  ligand  50  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8CR
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
 8CR  CAW  C   CH3   0  -0.438  -0.0307  -5.8479  -0.4697
 8CR  OAV  O   O2    0  -0.467  -0.4754  -4.9112   0.4929
 8CR  CAK  C   CR6   0   0.379  -0.1972  -3.6112   0.3025
 8CR  CAL  C   CR16  0  -0.366   0.5127  -3.1080  -0.7842
 8CR  CAM  C   CR16  0  -0.294   0.7335  -1.7398  -0.8879
 8CR  CAJ  C   CR16  0  -0.320  -0.6679  -2.7288   1.2806
 8CR  CAI  C   CR16  0  -0.268  -0.4283  -1.3752   1.1713
 8CR  CAG  C   CR6   0  -0.054   0.2727  -0.8539   0.0797
 8CR  CAD  C   CR5   0  -0.216   0.5369   0.5852  -0.0285
 8CR  CAC  C   CR5   0   0.674   1.7665   1.1797  -0.0382
 8CR  NAH  N   NH1   0  -0.744   2.9917   0.5847   0.0358
 8CR  CAX  C   C     0   0.601   4.2269   1.1708  -0.1453
 8CR  OAY  O   O     0  -0.421   4.3374   2.3511  -0.3814
 8CR  CAZ  C   CT    0  -0.286   5.4005   0.2008  -0.0360
 8CR  CBB  C   CH3   0  -0.631   6.7036   0.9743  -0.2204
 8CR  CBC  C   CH3   0  -0.641   5.3943  -0.4693   1.3450
 8CR  CBA  C   CH3   0  -0.638   5.2893  -0.8625  -1.1385
 8CR  OAB  O   O     0  -0.318   1.6581   2.4975  -0.0914
 8CR  NAA  N   N     0  -0.278   0.3317   2.8222  -0.1309
 8CR  CAE  C   CR5   0   0.391  -0.3430   1.7005  -0.0892
 8CR  CAF  C   CR6   0  -0.152  -1.8024   1.7456  -0.0898
 8CR  CAN  C   CR16  0  -0.260  -2.5466   0.6375  -0.4896
 8CR  CAO  C   CR6   0  -0.185  -3.9227   0.6522  -0.4658
 8CR  CL1  CL  CL    0  -0.115  -4.8223  -0.7385  -0.9820
 8CR  CAP  C   CR6   0   0.441  -4.6146   1.7885  -0.0313
 8CR  OAT  O   OH1   0  -0.604  -5.9460   1.8591   0.0257
 8CR  CAQ  C   CR16  0  -0.443  -3.8853   2.9049   0.3508
 8CR  CAR  C   CR6   0   0.375  -2.4958   2.9070   0.3105
 8CR  OAS  O   OH1   0  -0.625  -1.8832   4.0369   0.6735
 8CR  H1   H   HCH3  0   0.262  -0.3695  -6.8233  -0.1304
 8CR  H2   H   HCH3  0   0.231  -0.4572  -5.6513  -1.4566
 8CR  H3   H   HCH3  0   0.231   1.0590  -5.8617  -0.5515
 8CR  H4   H   HCR6  0   0.284   0.8925  -3.7544  -1.5633
 8CR  H5   H   HCR6  0   0.267   1.2605  -1.3629  -1.7566
 8CR  H6   H   HCR6  0   0.268  -1.2141  -3.1179   2.1306
 8CR  H7   H   HCR6  0   0.259  -0.7936  -0.7104   1.9442
 8CR  H8   H   HNH1  0   0.417   2.9489  -0.4090   0.2139
 8CR  H9   H   HCH3  0   0.236   6.7527   1.4582  -1.1957
 8CR  H10  H   HCH3  0   0.236   6.8367   1.7388   0.5451
 8CR  H11  H   HCH3  0   0.235   7.5447   0.2836  -0.1515
 8CR  H12  H   HCH3  0   0.247   5.4349   0.2672   2.1483
 8CR  H13  H   HCH3  0   0.231   4.5190  -1.0994   1.5112
 8CR  H14  H   HCH3  0   0.249   6.2695  -1.1141   1.4367
 8CR  H15  H   HCH3  0   0.250   6.1633  -1.5127  -1.0947
 8CR  H16  H   HCH3  0   0.225   4.4120  -1.5035  -1.0344
 8CR  H17  H   HCH3  0   0.247   5.2582  -0.4083  -2.1296
 8CR  H18  H   HCR6  0   0.293  -2.0411  -0.2515  -0.8386
 8CR  H19  H   HOH1  0   0.473  -6.3544   1.0361  -0.2735
 8CR  H20  H   HCR6  0   0.287  -4.4097   3.7959   0.6731
 8CR  H21  H   HOH1  0   0.477  -0.9207   3.9660   0.5181

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
 8CR  CBC  CAZ  single    1.535  0.020  1.535
 8CR  CAZ  CBB  single    1.527  0.020  1.527
 8CR  CAZ  CBA  single    1.536  0.020  1.536
 8CR  CAZ  CAX  single    1.526  0.020  1.526
 8CR  NAH  CAX  single    1.379  0.020  1.379
 8CR  NAH  CAC  single    1.364  0.020  1.364
 8CR  CAX  OAY  double    1.209  0.020  1.209
 8CR  OAB  CAC  aromatic  1.323  0.020  1.323
 8CR  OAB  NAA  aromatic  1.366  0.020  1.366
 8CR  CAC  CAD  aromatic  1.366  0.020  1.366
 8CR  NAA  CAE  aromatic  1.310  0.020  1.310
 8CR  CAD  CAE  aromatic  1.422  0.020  1.422
 8CR  CAD  CAG  single    1.467  0.020  1.467
 8CR  CAE  CAF  single    1.460  0.020  1.460
 8CR  CAM  CAG  aromatic  1.391  0.020  1.391
 8CR  CAM  CAL  aromatic  1.390  0.020  1.390
 8CR  CAG  CAI  aromatic  1.398  0.020  1.398
 8CR  CAL  CAK  aromatic  1.392  0.020  1.392
 8CR  CAF  CAN  aromatic  1.393  0.020  1.393
 8CR  CAF  CAR  aromatic  1.411  0.020  1.411
 8CR  OAS  CAR  single    1.336  0.020  1.336
 8CR  CAN  CAO  aromatic  1.376  0.020  1.376
 8CR  CAI  CAJ  aromatic  1.379  0.020  1.379
 8CR  CAR  CAQ  aromatic  1.390  0.020  1.390
 8CR  CAK  CAJ  aromatic  1.399  0.020  1.399
 8CR  CAK  OAV  single    1.343  0.020  1.343
 8CR  OAV  CAW  single    1.415  0.020  1.415
 8CR  CAO  CL1  single    1.735  0.020  1.735
 8CR  CAO  CAP  aromatic  1.399  0.020  1.399
 8CR  CAQ  CAP  aromatic  1.387  0.020  1.387
 8CR  CAP  OAT  single    1.334  0.020  1.334
 8CR  CAW  H1   single    0.970  0.020  1.090
 8CR  CAW  H2   single    0.970  0.020  1.090
 8CR  CAW  H3   single    0.970  0.020  1.090
 8CR  CAL  H4   single    0.930  0.020  1.080
 8CR  CAM  H5   single    0.930  0.020  1.080
 8CR  CAJ  H6   single    0.930  0.020  1.080
 8CR  CAI  H7   single    0.930  0.020  1.080
 8CR  NAH  H8   single    0.860  0.020  1.020
 8CR  CBB  H9   single    0.970  0.020  1.090
 8CR  CBB  H10  single    0.970  0.020  1.090
 8CR  CBB  H11  single    0.970  0.020  1.090
 8CR  CBC  H12  single    0.970  0.020  1.090
 8CR  CBC  H13  single    0.970  0.020  1.090
 8CR  CBC  H14  single    0.970  0.020  1.090
 8CR  CBA  H15  single    0.970  0.020  1.090
 8CR  CBA  H16  single    0.970  0.020  1.090
 8CR  CBA  H17  single    0.970  0.020  1.090
 8CR  CAN  H18  single    0.930  0.020  1.080
 8CR  OAT  H19  single    0.850  0.020  0.980
 8CR  CAQ  H20  single    0.930  0.020  1.080
 8CR  OAS  H21  single    0.850  0.020  0.980

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
 8CR  H3   CAW  H2   108.89  3.000
 8CR  H3   CAW  H1   108.84  3.000
 8CR  H2   CAW  H1   108.77  3.000
 8CR  H3   CAW  OAV  111.88  3.000
 8CR  H2   CAW  OAV  111.88  3.000
 8CR  H1   CAW  OAV  106.49  3.000
 8CR  CAK  OAV  CAW  118.64  3.000
 8CR  CAJ  CAK  CAL  119.30  3.000
 8CR  CAJ  CAK  OAV  116.22  3.000
 8CR  CAL  CAK  OAV  124.48  3.000
 8CR  H4   CAL  CAM  118.62  3.000
 8CR  H4   CAL  CAK  121.70  3.000
 8CR  CAM  CAL  CAK  119.67  3.000
 8CR  H5   CAM  CAG  119.83  3.000
 8CR  H5   CAM  CAL  118.65  3.000
 8CR  CAG  CAM  CAL  121.51  3.000
 8CR  H6   CAJ  CAI  120.17  3.000
 8CR  H6   CAJ  CAK  119.47  3.000
 8CR  CAI  CAJ  CAK  120.35  3.000
 8CR  H7   CAI  CAG  119.84  3.000
 8CR  H7   CAI  CAJ  119.17  3.000
 8CR  CAG  CAI  CAJ  121.00  3.000
 8CR  CAD  CAG  CAI  120.91  3.000
 8CR  CAI  CAG  CAM  118.16  3.000
 8CR  CAD  CAG  CAM  120.92  3.000
 8CR  CAE  CAD  CAC  102.43  3.000
 8CR  CAE  CAD  CAG  131.38  3.000
 8CR  CAC  CAD  CAG  126.13  3.000
 8CR  OAB  CAC  NAH  120.67  3.000
 8CR  OAB  CAC  CAD  111.11  3.000
 8CR  NAH  CAC  CAD  128.19  3.000
 8CR  H8   NAH  CAX  118.62  3.000
 8CR  H8   NAH  CAC  113.61  3.000
 8CR  CAX  NAH  CAC  127.73  3.000
 8CR  CAZ  CAX  OAY  124.35  3.000
 8CR  OAY  CAX  NAH  121.50  3.000
 8CR  CAZ  CAX  NAH  114.15  3.000
 8CR  CBA  CAZ  CBC  110.08  3.000
 8CR  CBA  CAZ  CBB  109.02  3.000
 8CR  CBC  CAZ  CBB  109.47  3.000
 8CR  CBA  CAZ  CAX  109.44  3.000
 8CR  CBB  CAZ  CAX  109.01  3.000
 8CR  CBC  CAZ  CAX  109.80  3.000
 8CR  H11  CBB  H10  107.80  3.000
 8CR  H11  CBB  H9   107.64  3.000
 8CR  H10  CBB  H9   108.15  3.000
 8CR  H11  CBB  CAZ  109.26  3.000
 8CR  H10  CBB  CAZ  112.01  3.000
 8CR  H9   CBB  CAZ  111.81  3.000
 8CR  H14  CBC  H13  106.82  3.000
 8CR  H14  CBC  H12  107.90  3.000
 8CR  H13  CBC  H12  107.91  3.000
 8CR  H14  CBC  CAZ  109.30  3.000
 8CR  H13  CBC  CAZ  113.10  3.000
 8CR  H12  CBC  CAZ  111.58  3.000
 8CR  H17  CBA  H16  107.96  3.000
 8CR  H17  CBA  H15  107.92  3.000
 8CR  H16  CBA  H15  106.88  3.000
 8CR  H17  CBA  CAZ  111.47  3.000
 8CR  H16  CBA  CAZ  113.35  3.000
 8CR  H15  CBA  CAZ  109.03  3.000
 8CR  NAA  OAB  CAC  108.50  3.000
 8CR  CAE  NAA  OAB  107.20  3.000
 8CR  CAF  CAE  NAA  119.24  3.000
 8CR  CAF  CAE  CAD  130.00  3.000
 8CR  NAA  CAE  CAD  110.75  3.000
 8CR  CAR  CAF  CAN  118.27  3.000
 8CR  CAR  CAF  CAE  121.11  3.000
 8CR  CAN  CAF  CAE  120.62  3.000
 8CR  H18  CAN  CAO  118.82  3.000
 8CR  H18  CAN  CAF  119.81  3.000
 8CR  CAO  CAN  CAF  121.37  3.000
 8CR  CAP  CAO  CL1  119.13  3.000
 8CR  CAP  CAO  CAN  120.55  3.000
 8CR  CL1  CAO  CAN  120.31  3.000
 8CR  CAQ  CAP  OAT  118.04  3.000
 8CR  OAT  CAP  CAO  123.33  3.000
 8CR  CAQ  CAP  CAO  118.62  3.000
 8CR  H19  OAT  CAP  111.31  3.000
 8CR  H20  CAQ  CAR  119.43  3.000
 8CR  H20  CAQ  CAP  119.31  3.000
 8CR  CAR  CAQ  CAP  121.25  3.000
 8CR  OAS  CAR  CAQ  116.87  3.000
 8CR  CAQ  CAR  CAF  119.89  3.000
 8CR  OAS  CAR  CAF  123.24  3.000
 8CR  H21  OAS  CAR  110.31  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
 8CR  CONST_01  CAG  CAM  CAL  CAK     0.00   0.0  0
 8CR  CONST_02  CAG  CAI  CAJ  CAK     0.00   0.0  0
 8CR  CONST_03  CAD  CAG  CAM  CAL   180.00   0.0  0
 8CR  CONST_04  CAI  CAG  CAM  CAL     0.00   0.0  0
 8CR  CONST_05  CAI  CAJ  CAK  CAL     0.00   0.0  0
 8CR  CONST_08  CAJ  CAI  CAG  CAM     0.00   0.0  0
 8CR  CONST_09  CAJ  CAK  CAL  CAM     0.00   0.0  0
 8CR  CONST_10  CAD  CAG  CAI  CAJ   180.00   0.0  0
 8CR  CONST_13  OAB  CAC  CAD  CAG   180.00   0.0  0
 8CR  CONST_14  NAA  CAE  CAD  CAG   180.00   0.0  0
 8CR  CONST_15  CAF  CAE  CAD  CAG     0.00   0.0  0
 8CR  CONST_16  NAA  OAB  CAC  CAD     0.00   0.0  0
 8CR  CONST_17  OAB  NAA  CAE  CAD     0.00   0.0  0
 8CR  CONST_20  CAE  NAA  OAB  CAC     0.00   0.0  0
 8CR  CONST_21  NAA  CAE  CAD  CAC     0.00   0.0  0
 8CR  CONST_22  CAF  CAE  CAD  CAC   180.00   0.0  0
 8CR  CONST_23  CAE  CAD  CAC  OAB     0.00   0.0  0
 8CR  CONST_24  CAF  CAE  NAA  OAB   180.00   0.0  0
 8CR  CONST_27  CAO  CAN  CAF  CAE   180.00   0.0  0
 8CR  CONST_28  CAQ  CAR  CAF  CAE   180.00   0.0  0
 8CR  CONST_29  CAP  CAO  CAN  CAF     0.00   0.0  0
 8CR  CONST_30  CAP  CAQ  CAR  CAF     0.00   0.0  0
 8CR  CONST_31  CAQ  CAR  CAF  CAN     0.00   0.0  0
 8CR  CONST_32  CAQ  CAP  CAO  CAN     0.00   0.0  0
 8CR  CONST_33  CAR  CAF  CAN  CAO     0.00   0.0  0
 8CR  CONST_34  CAR  CAQ  CAP  CAO     0.00   0.0  0
 8CR  CONST_35  CAM  CAL  CAK  OAV   180.00   0.0  0
 8CR  CONST_36  CAI  CAJ  CAK  OAV   180.00   0.0  0
 8CR  CONST_37  NAH  CAC  CAD  CAG     0.00   0.0  0
 8CR  CONST_38  NAA  OAB  CAC  NAH   180.00   0.0  0
 8CR  CONST_39  CAE  CAD  CAC  NAH   180.00   0.0  0
 8CR  CONST_40  OAS  CAR  CAF  CAE     0.00   0.0  0
 8CR  CONST_41  CL1  CAO  CAN  CAF   180.00   0.0  0
 8CR  CONST_42  OAS  CAR  CAF  CAN   180.00   0.0  0
 8CR  CONST_43  OAT  CAP  CAO  CAN   180.00   0.0  0
 8CR  CONST_44  CAQ  CAP  CAO  CL1   180.00   0.0  0
 8CR  CONST_45  OAS  CAR  CAQ  CAP   180.00   0.0  0
 8CR  CONST_46  CAR  CAQ  CAP  OAT   180.00   0.0  0
 8CR  CONST_47  H5   CAM  CAL  CAK   180.00   0.0  0
 8CR  CONST_48  H7   CAI  CAJ  CAK   180.00   0.0  0
 8CR  CONST_49  H6   CAJ  CAK  CAL   180.00   0.0  0
 8CR  CONST_50  H4   CAL  CAK  CAJ   180.00   0.0  0
 8CR  CONST_51  H18  CAN  CAF  CAE     0.00   0.0  0
 8CR  CONST_52  H20  CAQ  CAR  CAF   180.00   0.0  0
 8CR  CONST_53  CAX  NAH  CAC  CAD   180.00   0.0  0
 8CR  CONST_54  OAB  CAC  NAH  CAX     0.00   0.0  0
 8CR  CONST_55  H8   NAH  CAC  CAD     0.00   0.0  0
 8CR  CONST_56  CAZ  CAX  NAH  CAC   180.00   0.0  0
 8CR  CONST_57  OAY  CAX  NAH  CAC     0.00   0.0  0
 8CR  Var_01    CAL  CAK  OAV  CAW    -0.34  30.0  2
 8CR  Var_02    H1   CAW  OAV  CAK  -179.30  30.0  3
 8CR  Var_03    CBC  CAZ  CAX  NAH   -58.71  30.0  3
 8CR  Var_04    H12  CBC  CAZ  CAX   -57.33  30.0  3
 8CR  Var_05    H9   CBB  CAZ  CAX   -60.47  30.0  3
 8CR  Var_06    H15  CBA  CAZ  CAX   176.38  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
 8CR  plan-1  CAG  0.020
 8CR  plan-1  CAD  0.020
 8CR  plan-1  CAC  0.020
 8CR  plan-1  NAH  0.020
 8CR  plan-1  OAB  0.020
 8CR  plan-1  NAA  0.020
 8CR  plan-1  CAE  0.020
 8CR  plan-1  CAF  0.020
 8CR  plan-2  OAV  0.020
 8CR  plan-2  CAK  0.020
 8CR  plan-2  CAL  0.020
 8CR  plan-2  CAM  0.020
 8CR  plan-2  CAJ  0.020
 8CR  plan-2  CAI  0.020
 8CR  plan-2  CAG  0.020
 8CR  plan-2  CAD  0.020
 8CR  plan-2  H4   0.020
 8CR  plan-2  H5   0.020
 8CR  plan-2  H6   0.020
 8CR  plan-2  H7   0.020
 8CR  plan-3  CAE  0.020
 8CR  plan-3  CAF  0.020
 8CR  plan-3  CAN  0.020
 8CR  plan-3  CAO  0.020
 8CR  plan-3  CL1  0.020
 8CR  plan-3  CAP  0.020
 8CR  plan-3  OAT  0.020
 8CR  plan-3  CAQ  0.020
 8CR  plan-3  CAR  0.020
 8CR  plan-3  OAS  0.020
 8CR  plan-3  H18  0.020
 8CR  plan-3  H20  0.020
 8CR  plan-4  CAC  0.020
 8CR  plan-4  NAH  0.020
 8CR  plan-4  CAX  0.020
 8CR  plan-4  OAY  0.020
 8CR  plan-4  CAZ  0.020
 8CR  plan-4  H8   0.020

