# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 19:37:56 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)[C@H](NC(=O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
#
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
 J6A  J6A  (2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide  ligand  53  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J6A
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
 J6A  CAP  C  CH2   0  -0.418  -6.0913  -0.3922   0.7519
 J6A  CAN  C  CH2   0  -0.430  -7.5848  -0.2829   1.0481
 J6A  CAM  C  CH2   0  -0.429  -8.2540  -1.6532   1.0414
 J6A  CAO  C  CH2   0  -0.432  -8.0048  -2.3737  -0.2794
 J6A  CAQ  C  CH2   0  -0.415  -6.5130  -2.4802  -0.5766
 J6A  CBC  C  CH1   0  -0.222  -5.8242  -1.1139  -0.5696
 J6A  CAR  C  CH2   0  -0.580  -4.3344  -1.2916  -0.8364
 J6A  CAU  C  C     0   0.585  -3.5695  -0.0049  -1.0393
 J6A  OAA  O  O     0  -0.494  -4.0773   1.0305  -1.4463
 J6A  N    N  NH1   0  -0.650  -2.2522  -0.0733  -0.7706
 J6A  CA   C  CH1   0  -0.245  -1.3882   1.0518  -1.0119
 J6A  C    C  C     0   0.534  -1.8291   2.2445  -0.1541
 J6A  O    O  O     0  -0.455  -2.1365   2.1310   1.0132
 J6A  NAS  N  NH1   0  -0.373  -1.7113   3.4175  -0.8028
 J6A  OAC  O  OH1   0  -0.542  -2.1327   4.5594  -0.1863
 J6A  CBA  C  CR6   0   0.091   0.0403   0.7067  -0.6683
 J6A  CAJ  C  CR16  0  -0.271   0.3757   0.1781   0.5760
 J6A  CAH  C  CR16  0  -0.288   1.6888  -0.1510   0.8667
 J6A  CAI  C  CR16  0  -0.296   1.0481   0.9115  -1.6026
 J6A  CAG  C  CR16  0  -0.290   2.3641   0.5927  -1.3068
 J6A  CAY  C  CR6   0   0.084   2.7037   0.0501  -0.0690
 J6A  CAZ  C  CR6   0   0.113   4.0994  -0.3125   0.2429
 J6A  CAK  C  CR16  0  -0.484   5.1549   0.4718  -0.2208
 J6A  CAW  C  CR6   0   0.438   6.4527   0.1187   0.0799
 J6A  FAD  F  F     0  -0.299   7.4700   0.8664  -0.3492
 J6A  CBB  C  CR6   0   0.255   6.7358  -1.0034   0.8370
 J6A  FAF  F  F     0  -0.294   7.9939  -1.3312   1.1232
 J6A  CAX  C  CR6   0   0.438   5.6834  -1.7766   1.2921
 J6A  FAE  F  F     0  -0.299   5.9602  -2.8661   2.0085
 J6A  CAL  C  CR16  0  -0.486   4.3764  -1.4465   1.0056
 J6A  H1   H  HCH2  0   0.231  -5.6433   0.6036   0.7402
 J6A  H2   H  HCH2  0   0.204  -5.6015  -0.9445   1.5635
 J6A  H3   H  HCH2  0   0.225  -7.7378   0.2117   2.0104
 J6A  H4   H  HCH2  0   0.208  -8.0582   0.3571   0.2954
 J6A  H5   H  HCH2  0   0.206  -7.8425  -2.2554   1.8595
 J6A  H6   H  HCH2  0   0.225  -9.3261  -1.5596   1.2314
 J6A  H7   H  HCH2  0   0.225  -8.4530  -3.3705  -0.2609
 J6A  H8   H  HCH2  0   0.208  -8.5007  -1.8306  -1.0916
 J6A  H9   H  HCH2  0   0.206  -6.0409  -3.1251   0.1744
 J6A  H10  H  HCH2  0   0.225  -6.3515  -2.9680  -1.5423
 J6A  H11  H  HCH1  0   0.217  -6.2532  -0.5163  -1.3828
 J6A  H12  H  HCH2  0   0.251  -3.8815  -1.8712  -0.0259
 J6A  H13  H  HCH2  0   0.280  -4.1956  -1.8879  -1.7459
 J6A  H14  H  HNH1  0   0.410  -1.8470  -0.9431  -0.4646
 J6A  H15  H  HCH1  0   0.293  -1.4299   1.3285  -2.0708
 J6A  H16  H  HNH1  0   0.416  -1.7254   3.4701  -1.8119
 J6A  H17  H  HOH1  0   0.479  -1.3298   5.0179   0.0925
 J6A  H18  H  HCR6  0   0.267  -0.3836   0.0262   1.3322
 J6A  H19  H  HCR6  0   0.264   1.9236  -0.5505   1.8452
 J6A  H20  H  HCR6  0   0.264   0.8037   1.3097  -2.5796
 J6A  H21  H  HCR6  0   0.263   3.1221   0.7459  -2.0644
 J6A  H22  H  HCR6  0   0.293   4.9776   1.3696  -0.7983
 J6A  H23  H  HCR6  0   0.294   3.5844  -2.0930   1.3611

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
 J6A  OAC  NAS  single    1.364  0.020  1.364
 J6A  NAS  C    single    1.346  0.020  1.346
 J6A  O    C    double    1.212  0.020  1.212
 J6A  C    CA   single    1.534  0.020  1.534
 J6A  CAR  CAU  single    1.511  0.020  1.511
 J6A  CAR  CBC  single    1.524  0.020  1.524
 J6A  N    CA   single    1.439  0.020  1.439
 J6A  N    CAU  single    1.346  0.020  1.346
 J6A  CA   CBA  single    1.509  0.020  1.509
 J6A  CAU  OAA  double    1.223  0.020  1.223
 J6A  CAQ  CBC  single    1.530  0.020  1.530
 J6A  CAQ  CAO  single    1.525  0.020  1.525
 J6A  CBC  CAP  single    1.529  0.020  1.529
 J6A  CBA  CAI  aromatic  1.389  0.020  1.389
 J6A  CBA  CAJ  aromatic  1.393  0.020  1.393
 J6A  CAO  CAM  single    1.525  0.020  1.525
 J6A  CAI  CAG  aromatic  1.386  0.020  1.386
 J6A  CAJ  CAH  aromatic  1.385  0.020  1.385
 J6A  CAP  CAN  single    1.526  0.020  1.526
 J6A  CAM  CAN  single    1.525  0.020  1.525
 J6A  CAG  CAY  aromatic  1.394  0.020  1.394
 J6A  CAH  CAY  aromatic  1.395  0.020  1.395
 J6A  CAY  CAZ  single    1.475  0.020  1.475
 J6A  CAZ  CAK  aromatic  1.394  0.020  1.394
 J6A  CAZ  CAL  aromatic  1.394  0.020  1.394
 J6A  CAK  CAW  aromatic  1.378  0.020  1.378
 J6A  CAL  CAX  aromatic  1.378  0.020  1.378
 J6A  CAW  FAD  single    1.333  0.020  1.333
 J6A  CAW  CBB  aromatic  1.383  0.020  1.383
 J6A  CAX  CBB  aromatic  1.383  0.020  1.383
 J6A  CAX  FAE  single    1.333  0.020  1.333
 J6A  CBB  FAF  single    1.331  0.020  1.331
 J6A  CAP  H1   single    0.970  0.020  1.090
 J6A  CAP  H2   single    0.970  0.020  1.090
 J6A  CAN  H3   single    0.970  0.020  1.090
 J6A  CAN  H4   single    0.970  0.020  1.090
 J6A  CAM  H5   single    0.970  0.020  1.090
 J6A  CAM  H6   single    0.970  0.020  1.090
 J6A  CAO  H7   single    0.970  0.020  1.090
 J6A  CAO  H8   single    0.970  0.020  1.090
 J6A  CAQ  H9   single    0.970  0.020  1.090
 J6A  CAQ  H10  single    0.970  0.020  1.090
 J6A  CBC  H11  single    0.970  0.020  1.090
 J6A  CAR  H12  single    0.970  0.020  1.090
 J6A  CAR  H13  single    0.970  0.020  1.090
 J6A  N    H14  single    0.860  0.020  1.020
 J6A  CA   H15  single    0.970  0.020  1.090
 J6A  NAS  H16  single    0.890  0.020  1.040
 J6A  OAC  H17  single    0.850  0.020  0.980
 J6A  CAJ  H18  single    0.930  0.020  1.080
 J6A  CAH  H19  single    0.930  0.020  1.080
 J6A  CAI  H20  single    0.930  0.020  1.080
 J6A  CAG  H21  single    0.930  0.020  1.080
 J6A  CAK  H22  single    0.930  0.020  1.080
 J6A  CAL  H23  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
 J6A  H2   CAP  H1   106.48  3.000
 J6A  H2   CAP  CBC  108.89  3.000
 J6A  H1   CAP  CBC  110.46  3.000
 J6A  H2   CAP  CAN  109.23  3.000
 J6A  H1   CAP  CAN  109.77  3.000
 J6A  CBC  CAP  CAN  111.86  3.000
 J6A  H4   CAN  H3   106.26  3.000
 J6A  H4   CAN  CAM  109.41  3.000
 J6A  H3   CAN  CAM  110.43  3.000
 J6A  H4   CAN  CAP  109.35  3.000
 J6A  H3   CAN  CAP  109.89  3.000
 J6A  CAM  CAN  CAP  111.36  3.000
 J6A  H6   CAM  H5   106.59  3.000
 J6A  H6   CAM  CAO  110.56  3.000
 J6A  H5   CAM  CAO  109.00  3.000
 J6A  H6   CAM  CAN  110.66  3.000
 J6A  H5   CAM  CAN  109.01  3.000
 J6A  CAO  CAM  CAN  110.89  3.000
 J6A  H8   CAO  H7   106.20  3.000
 J6A  H8   CAO  CAQ  109.44  3.000
 J6A  H7   CAO  CAQ  109.92  3.000
 J6A  H8   CAO  CAM  109.51  3.000
 J6A  H7   CAO  CAM  110.44  3.000
 J6A  CAQ  CAO  CAM  111.20  3.000
 J6A  H10  CAQ  H9   106.19  3.000
 J6A  H10  CAQ  CBC  109.62  3.000
 J6A  H9   CAQ  CBC  109.16  3.000
 J6A  H10  CAQ  CAO  110.35  3.000
 J6A  H9   CAQ  CAO  109.19  3.000
 J6A  CBC  CAQ  CAO  112.15  3.000
 J6A  H11  CBC  CAR  108.43  3.000
 J6A  H11  CBC  CAQ  107.89  3.000
 J6A  CAR  CBC  CAQ  109.58  3.000
 J6A  H11  CBC  CAP  108.38  3.000
 J6A  CAQ  CBC  CAP  110.29  3.000
 J6A  CAR  CBC  CAP  112.15  3.000
 J6A  H13  CAR  H12  105.89  3.000
 J6A  H13  CAR  CAU  106.72  3.000
 J6A  H12  CAR  CAU  109.94  3.000
 J6A  H13  CAR  CBC  109.42  3.000
 J6A  H12  CAR  CBC  109.67  3.000
 J6A  CAU  CAR  CBC  114.79  3.000
 J6A  N    CAU  OAA  121.05  3.000
 J6A  OAA  CAU  CAR  123.75  3.000
 J6A  N    CAU  CAR  115.18  3.000
 J6A  H14  N    CA   118.98  3.000
 J6A  H14  N    CAU  119.89  3.000
 J6A  CA   N    CAU  120.95  3.000
 J6A  H15  CA   CBA  108.29  3.000
 J6A  H15  CA   C    109.47  3.000
 J6A  CBA  CA   C    108.82  3.000
 J6A  H15  CA   N    109.68  3.000
 J6A  CBA  CA   N    110.57  3.000
 J6A  C    CA   N    109.98  3.000
 J6A  NAS  C    O    124.61  3.000
 J6A  O    C    CA   122.58  3.000
 J6A  NAS  C    CA   112.53  3.000
 J6A  H16  NAS  OAC  113.78  3.000
 J6A  H16  NAS  C    121.70  3.000
 J6A  OAC  NAS  C    118.99  3.000
 J6A  H17  OAC  NAS  105.73  3.000
 J6A  CAI  CBA  CAJ  118.81  3.000
 J6A  CAJ  CBA  CA   121.20  3.000
 J6A  CAI  CBA  CA   119.99  3.000
 J6A  H18  CAJ  CAH  119.03  3.000
 J6A  H18  CAJ  CBA  120.56  3.000
 J6A  CAH  CAJ  CBA  120.41  3.000
 J6A  H19  CAH  CAY  120.11  3.000
 J6A  H19  CAH  CAJ  118.90  3.000
 J6A  CAY  CAH  CAJ  120.99  3.000
 J6A  H20  CAI  CAG  119.43  3.000
 J6A  H20  CAI  CBA  119.81  3.000
 J6A  CAG  CAI  CBA  120.75  3.000
 J6A  H21  CAG  CAY  120.40  3.000
 J6A  H21  CAG  CAI  118.88  3.000
 J6A  CAY  CAG  CAI  120.70  3.000
 J6A  CAZ  CAY  CAG  120.93  3.000
 J6A  CAZ  CAY  CAH  120.73  3.000
 J6A  CAG  CAY  CAH  118.34  3.000
 J6A  CAL  CAZ  CAK  119.28  3.000
 J6A  CAL  CAZ  CAY  120.22  3.000
 J6A  CAK  CAZ  CAY  120.50  3.000
 J6A  H22  CAK  CAW  118.90  3.000
 J6A  H22  CAK  CAZ  121.34  3.000
 J6A  CAW  CAK  CAZ  119.74  3.000
 J6A  CBB  CAW  FAD  118.36  3.000
 J6A  CBB  CAW  CAK  121.34  3.000
 J6A  FAD  CAW  CAK  120.30  3.000
 J6A  CAX  CBB  FAF  120.71  3.000
 J6A  FAF  CBB  CAW  120.73  3.000
 J6A  CAX  CBB  CAW  118.56  3.000
 J6A  CAL  CAX  FAE  120.29  3.000
 J6A  FAE  CAX  CBB  118.41  3.000
 J6A  CAL  CAX  CBB  121.29  3.000
 J6A  H23  CAL  CAX  118.86  3.000
 J6A  H23  CAL  CAZ  121.34  3.000
 J6A  CAX  CAL  CAZ  119.79  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
 J6A  CONST_01  CAY  CAG  CAI  CBA    0.00   0.0  0
 J6A  CONST_02  CAY  CAH  CAJ  CBA    0.00   0.0  0
 J6A  CONST_03  CAG  CAI  CBA  CAJ    0.00   0.0  0
 J6A  CONST_04  CAG  CAY  CAH  CAJ    0.00   0.0  0
 J6A  CONST_05  CAZ  CAY  CAH  CAJ  180.00   0.0  0
 J6A  CONST_06  CAI  CBA  CAJ  CAH    0.00   0.0  0
 J6A  CONST_07  CAI  CAG  CAY  CAH    0.00   0.0  0
 J6A  CONST_10  CAZ  CAY  CAG  CAI  180.00   0.0  0
 J6A  CONST_13  CAW  CAK  CAZ  CAY  180.00   0.0  0
 J6A  CONST_14  CAX  CAL  CAZ  CAY  180.00   0.0  0
 J6A  CONST_15  CBB  CAW  CAK  CAZ    0.00   0.0  0
 J6A  CONST_16  CBB  CAX  CAL  CAZ    0.00   0.0  0
 J6A  CONST_17  CAX  CAL  CAZ  CAK    0.00   0.0  0
 J6A  CONST_18  CAX  CBB  CAW  CAK    0.00   0.0  0
 J6A  CONST_19  CAL  CAZ  CAK  CAW    0.00   0.0  0
 J6A  CONST_20  CAL  CAX  CBB  CAW    0.00   0.0  0
 J6A  CONST_21  CAG  CAI  CBA  CA   180.00   0.0  0
 J6A  CONST_22  CAH  CAJ  CBA  CA   180.00   0.0  0
 J6A  CONST_23  FAD  CAW  CAK  CAZ  180.00   0.0  0
 J6A  CONST_24  FAE  CAX  CAL  CAZ  180.00   0.0  0
 J6A  CONST_25  FAF  CBB  CAW  CAK  180.00   0.0  0
 J6A  CONST_26  FAE  CAX  CBB  CAW  180.00   0.0  0
 J6A  CONST_27  CAX  CBB  CAW  FAD  180.00   0.0  0
 J6A  CONST_28  CAL  CAX  CBB  FAF  180.00   0.0  0
 J6A  CONST_29  H21  CAG  CAI  CBA  180.00   0.0  0
 J6A  CONST_30  H19  CAH  CAJ  CBA  180.00   0.0  0
 J6A  CONST_31  H20  CAI  CBA  CAJ  180.00   0.0  0
 J6A  CONST_32  H18  CAJ  CBA  CAI  180.00   0.0  0
 J6A  CONST_33  H22  CAK  CAZ  CAY    0.00   0.0  0
 J6A  CONST_34  H23  CAL  CAZ  CAY    0.00   0.0  0
 J6A  CONST_35  CA   N    CAU  CAR  180.00   0.0  0
 J6A  CONST_36  CA   N    CAU  OAA    0.00   0.0  0
 J6A  CONST_37  OAC  NAS  C    CA   180.00   0.0  0
 J6A  CONST_38  OAC  NAS  C    O      0.00   0.0  0
 J6A  CONST_39  H14  N    CAU  CAR    0.00   0.0  0
 J6A  Var_01    CAO  CAM  CAN  CAP  -55.60  30.0  1
 J6A  Var_02    CAQ  CAO  CAM  CAN   55.40  30.0  1
 J6A  Var_03    CBC  CAQ  CAO  CAM  -55.53  30.0  1
 J6A  Var_04    CBC  CAP  CAN  CAM   55.72  30.0  1
 J6A  Var_05    N    CAU  CAR  CBC  155.78  30.0  3

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
 J6A  chir_01  CBC  CAR  CAQ  CAP  negativ
 J6A  chir_02  CA   N    C    CBA  negativ

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
 J6A  plan-1  CA   0.020
 J6A  plan-1  CBA  0.020
 J6A  plan-1  CAJ  0.020
 J6A  plan-1  CAH  0.020
 J6A  plan-1  CAI  0.020
 J6A  plan-1  CAG  0.020
 J6A  plan-1  CAY  0.020
 J6A  plan-1  CAZ  0.020
 J6A  plan-1  H18  0.020
 J6A  plan-1  H19  0.020
 J6A  plan-1  H20  0.020
 J6A  plan-1  H21  0.020
 J6A  plan-2  CAY  0.020
 J6A  plan-2  CAZ  0.020
 J6A  plan-2  CAK  0.020
 J6A  plan-2  CAW  0.020
 J6A  plan-2  FAD  0.020
 J6A  plan-2  CBB  0.020
 J6A  plan-2  FAF  0.020
 J6A  plan-2  CAX  0.020
 J6A  plan-2  FAE  0.020
 J6A  plan-2  CAL  0.020
 J6A  plan-2  H22  0.020
 J6A  plan-2  H23  0.020
 J6A  plan-3  CA   0.020
 J6A  plan-3  C    0.020
 J6A  plan-3  O    0.020
 J6A  plan-3  NAS  0.020
 J6A  plan-3  OAC  0.020
 J6A  plan-3  H16  0.020
 J6A  plan-4  CAR  0.020
 J6A  plan-4  CAU  0.020
 J6A  plan-4  OAA  0.020
 J6A  plan-4  N    0.020
 J6A  plan-4  CA   0.020
 J6A  plan-4  H14  0.020

