# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 04:57:09 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5
#
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
 J4V  J4V  (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide  ligand  58  33  .  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_J4V
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
 J4V  CBA  C  CH2   0  -0.426  -6.0096   0.4204   1.1909
 J4V  CAZ  C  CH1   0  -0.229  -5.7255   0.1457  -0.2892
 J4V  CBF  C  CH2   0  -0.411  -6.5479   1.1143  -1.1429
 J4V  CBC  C  CH1   0  -0.239  -6.1720   2.5573  -0.8027
 J4V  CBB  C  CH2   0  -0.402  -4.6836   2.7657  -1.0827
 J4V  CBD  C  CH2   0  -0.411  -6.4439   2.8249   0.6798
 J4V  CBE  C  CH1   0  -0.239  -5.6219   1.8586   1.5366
 J4V  CBG  C  CH2   0  -0.409  -4.1307   2.0602   1.2526
 J4V  CAY  C  CH1   0  -0.262  -3.8508   1.8041  -0.2303
 J4V  CAW  C  CH1   0  -0.377  -4.2364   0.3594  -0.5997
 J4V  CAV  C  C     0   0.616  -3.3660  -0.7229   0.0180
 J4V  OAX  O  O     0  -0.479  -3.8031  -1.7968   0.4036
 J4V  N    N  NH1   0  -0.650  -2.0418  -0.4755   0.0701
 J4V  CA   C  CH1   0  -0.218  -1.1268  -1.4790   0.5399
 J4V  C    C  C     0   0.548  -1.2998  -2.7692  -0.2751
 J4V  O    O  O     0  -0.442  -1.4258  -2.7650  -1.4780
 J4V  NAS  N  NH1   0  -0.364  -1.1586  -3.8815   0.4752
 J4V  OAT  O  OH1   0  -0.519  -1.3631  -5.0968  -0.1047
 J4V  CAC  C  CR6   0   0.092   0.2999  -1.0127   0.3887
 J4V  CAD  C  CR16  0  -0.271   1.1643  -1.0314   1.4755
 J4V  CAE  C  CR16  0  -0.268   2.4836  -0.6316   1.3383
 J4V  CAB  C  CR16  0  -0.250   0.7818  -0.5792  -0.8438
 J4V  CAA  C  CR16  0  -0.264   2.0983  -0.1759  -0.9794
 J4V  CAF  C  CR6   0   0.087   2.9720  -0.1994   0.1074
 J4V  CAG  C  CR6   0   0.119   4.3772   0.2212  -0.0440
 J4V  CAH  C  CR16  0  -0.465   4.7055   1.3070  -0.8529
 J4V  CAI  C  CR6   0   0.439   6.0238   1.6866  -0.9856
 J4V  FAO  F  F     0  -0.299   6.3476   2.7318  -1.7472
 J4V  CAJ  C  CR6   0   0.259   7.0375   1.0129  -0.3289
 J4V  FAN  F  F     0  -0.288   8.3036   1.3938  -0.4617
 J4V  CAK  C  CR6   0   0.445   6.7032  -0.0648   0.4719
 J4V  FAM  F  F     0  -0.292   7.6805  -0.7200   1.0938
 J4V  CAL  C  CR16  0  -0.476   5.3926  -0.4657   0.6195
 J4V  H1   H  HCH2  0   0.221  -7.0739   0.2617   1.3910
 J4V  H2   H  HCH2  0   0.233  -5.4704  -0.2844   1.8283
 J4V  H3   H  HCH1  0   0.236  -6.0050  -0.8804  -0.5355
 J4V  H4   H  HCH2  0   0.217  -6.3802   0.9206  -2.2075
 J4V  H5   H  HCH2  0   0.220  -7.6148   0.9489  -0.9641
 J4V  H6   H  HCH1  0   0.222  -6.7589   3.2465  -1.4161
 J4V  H7   H  HCH2  0   0.220  -4.4683   2.6094  -2.1445
 J4V  H8   H  HCH2  0   0.222  -4.3951   3.7966  -0.8566
 J4V  H9   H  HCH2  0   0.216  -6.1891   3.8606   0.9269
 J4V  H10  H  HCH2  0   0.217  -7.5102   2.7065   0.8968
 J4V  H11  H  HCH1  0   0.221  -5.8186   2.0483   2.5955
 J4V  H12  H  HCH2  0   0.224  -3.8266   3.0782   1.5131
 J4V  H13  H  HCH2  0   0.222  -3.5325   1.3911   1.8794
 J4V  H14  H  HCH1  0   0.213  -2.7954   1.9967  -0.4510
 J4V  H15  H  HCH1  0   0.265  -4.0906   0.2409  -1.6834
 J4V  H16  H  HNH1  0   0.392  -1.6705   0.4082  -0.2325
 J4V  H17  H  HCH1  0   0.255  -1.3125  -1.6823   1.6011
 J4V  H18  H  HNH1  0   0.383  -1.3413  -3.8737   1.4669
 J4V  H19  H  HOH1  0   0.457  -0.4850  -5.4571  -0.2693
 J4V  H20  H  HCR6  0   0.227   0.8096  -1.3459   2.4488
 J4V  H21  H  HCR6  0   0.238   3.1247  -0.6316   2.2102
 J4V  H22  H  HCR6  0   0.255   0.1389  -0.5719  -1.7139
 J4V  H23  H  HCR6  0   0.241   2.4511   0.1311  -1.9552
 J4V  H24  H  HCR6  0   0.268   3.9426   1.8806  -1.3612
 J4V  H25  H  HCR6  0   0.262   5.1743  -1.3304   1.2318

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
 J4V  OAT  NAS  single    1.362  0.020  1.362
 J4V  CBA  CAZ  single    1.532  0.020  1.532
 J4V  CBA  CBE  single    1.529  0.020  1.529
 J4V  NAS  C    single    1.349  0.020  1.349
 J4V  O    C    double    1.210  0.020  1.210
 J4V  CAZ  CBF  single    1.531  0.020  1.531
 J4V  CAZ  CAW  single    1.536  0.020  1.536
 J4V  CBF  CBC  single    1.529  0.020  1.529
 J4V  CBD  CBE  single    1.531  0.020  1.531
 J4V  CBD  CBC  single    1.531  0.020  1.531
 J4V  CBE  CBG  single    1.531  0.020  1.531
 J4V  C    CA   single    1.536  0.020  1.536
 J4V  CBC  CBB  single    1.529  0.020  1.529
 J4V  OAX  CAV  double    1.222  0.020  1.222
 J4V  CAV  CAW  single    1.520  0.020  1.520
 J4V  CAV  N    single    1.348  0.020  1.348
 J4V  CAW  CAY  single    1.540  0.020  1.540
 J4V  N    CA   single    1.437  0.020  1.437
 J4V  CA   CAC  single    1.509  0.020  1.509
 J4V  CBG  CAY  single    1.531  0.020  1.531
 J4V  CAY  CBB  single    1.531  0.020  1.531
 J4V  CAC  CAD  aromatic  1.389  0.020  1.389
 J4V  CAC  CAB  aromatic  1.393  0.020  1.393
 J4V  CAD  CAE  aromatic  1.385  0.020  1.385
 J4V  CAB  CAA  aromatic  1.384  0.020  1.384
 J4V  CAE  CAF  aromatic  1.393  0.020  1.393
 J4V  CAA  CAF  aromatic  1.395  0.020  1.395
 J4V  CAF  CAG  single    1.475  0.020  1.475
 J4V  CAG  CAH  aromatic  1.393  0.020  1.393
 J4V  CAG  CAL  aromatic  1.394  0.020  1.394
 J4V  CAH  CAI  aromatic  1.378  0.020  1.378
 J4V  CAL  CAK  aromatic  1.378  0.020  1.378
 J4V  CAI  FAO  single    1.333  0.020  1.333
 J4V  CAI  CAJ  aromatic  1.383  0.020  1.383
 J4V  CAK  CAJ  aromatic  1.384  0.020  1.384
 J4V  CAK  FAM  single    1.331  0.020  1.331
 J4V  CAJ  FAN  single    1.329  0.020  1.329
 J4V  CBA  H1   single    0.970  0.020  1.090
 J4V  CBA  H2   single    0.970  0.020  1.090
 J4V  CAZ  H3   single    0.970  0.020  1.090
 J4V  CBF  H4   single    0.970  0.020  1.090
 J4V  CBF  H5   single    0.970  0.020  1.090
 J4V  CBC  H6   single    0.970  0.020  1.090
 J4V  CBB  H7   single    0.970  0.020  1.090
 J4V  CBB  H8   single    0.970  0.020  1.090
 J4V  CBD  H9   single    0.970  0.020  1.090
 J4V  CBD  H10  single    0.970  0.020  1.090
 J4V  CBE  H11  single    0.970  0.020  1.090
 J4V  CBG  H12  single    0.970  0.020  1.090
 J4V  CBG  H13  single    0.970  0.020  1.090
 J4V  CAY  H14  single    0.970  0.020  1.090
 J4V  CAW  H15  single    0.970  0.020  1.090
 J4V  N    H16  single    0.860  0.020  1.020
 J4V  CA   H17  single    0.970  0.020  1.090
 J4V  NAS  H18  single    0.890  0.020  1.040
 J4V  OAT  H19  single    0.850  0.020  0.980
 J4V  CAD  H20  single    0.930  0.020  1.080
 J4V  CAE  H21  single    0.930  0.020  1.080
 J4V  CAB  H22  single    0.930  0.020  1.080
 J4V  CAA  H23  single    0.930  0.020  1.080
 J4V  CAH  H24  single    0.930  0.020  1.080
 J4V  CAL  H25  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
 J4V  H2   CBA  H1   106.24  3.000
 J4V  H2   CBA  CBE  110.47  3.000
 J4V  H1   CBA  CBE  109.98  3.000
 J4V  H2   CBA  CAZ  110.88  3.000
 J4V  H1   CBA  CAZ  109.33  3.000
 J4V  CBE  CBA  CAZ  109.88  3.000
 J4V  H3   CAZ  CAW  109.47  3.000
 J4V  H3   CAZ  CBF  109.36  3.000
 J4V  CAW  CAZ  CBF  108.67  3.000
 J4V  H3   CAZ  CBA  109.82  3.000
 J4V  CAW  CAZ  CBA  110.50  3.000
 J4V  CBF  CAZ  CBA  109.01  3.000
 J4V  H5   CBF  H4   106.35  3.000
 J4V  H5   CBF  CBC  110.24  3.000
 J4V  H4   CBF  CBC  110.21  3.000
 J4V  H5   CBF  CAZ  109.69  3.000
 J4V  H4   CBF  CAZ  110.36  3.000
 J4V  CBC  CBF  CAZ  109.93  3.000
 J4V  H6   CBC  CBD  109.74  3.000
 J4V  H6   CBC  CBB  109.51  3.000
 J4V  CBD  CBC  CBB  109.05  3.000
 J4V  H6   CBC  CBF  109.76  3.000
 J4V  CBB  CBC  CBF  109.09  3.000
 J4V  CBD  CBC  CBF  109.67  3.000
 J4V  H8   CBB  H7   106.45  3.000
 J4V  H8   CBB  CAY  109.46  3.000
 J4V  H7   CBB  CAY  110.08  3.000
 J4V  H8   CBB  CBC  110.32  3.000
 J4V  H7   CBB  CBC  110.47  3.000
 J4V  CAY  CBB  CBC  110.00  3.000
 J4V  H10  CBD  H9   106.52  3.000
 J4V  H10  CBD  CBE  110.11  3.000
 J4V  H9   CBD  CBE  110.24  3.000
 J4V  H10  CBD  CBC  110.25  3.000
 J4V  H9   CBD  CBC  110.03  3.000
 J4V  CBE  CBD  CBC  109.65  3.000
 J4V  H11  CBE  CBG  109.38  3.000
 J4V  H11  CBE  CBD  109.62  3.000
 J4V  CBG  CBE  CBD  109.64  3.000
 J4V  H11  CBE  CBA  109.66  3.000
 J4V  CBG  CBE  CBA  109.20  3.000
 J4V  CBD  CBE  CBA  109.33  3.000
 J4V  H13  CBG  H12  106.30  3.000
 J4V  H13  CBG  CAY  110.64  3.000
 J4V  H12  CBG  CAY  109.60  3.000
 J4V  H13  CBG  CBE  110.21  3.000
 J4V  H12  CBG  CBE  110.43  3.000
 J4V  CAY  CBG  CBE  109.62  3.000
 J4V  H14  CAY  CAW  110.97  3.000
 J4V  H14  CAY  CBG  110.00  3.000
 J4V  CAW  CAY  CBG  110.09  3.000
 J4V  H14  CAY  CBB  107.54  3.000
 J4V  CBG  CAY  CBB  109.56  3.000
 J4V  CAW  CAY  CBB  108.62  3.000
 J4V  H15  CAW  CAV  104.35  3.000
 J4V  H15  CAW  CAY  107.71  3.000
 J4V  CAV  CAW  CAY  115.27  3.000
 J4V  H15  CAW  CAZ  108.22  3.000
 J4V  CAY  CAW  CAZ  108.95  3.000
 J4V  CAV  CAW  CAZ  111.96  3.000
 J4V  N    CAV  OAX  120.03  3.000
 J4V  N    CAV  CAW  116.59  3.000
 J4V  OAX  CAV  CAW  123.31  3.000
 J4V  H16  N    CA   118.50  3.000
 J4V  H16  N    CAV  120.83  3.000
 J4V  CA   N    CAV  120.66  3.000
 J4V  H17  CA   CAC  108.34  3.000
 J4V  H17  CA   C    109.80  3.000
 J4V  CAC  CA   C    108.24  3.000
 J4V  H17  CA   N    109.76  3.000
 J4V  CAC  CA   N    110.71  3.000
 J4V  C    CA   N    109.96  3.000
 J4V  NAS  C    O    124.53  3.000
 J4V  O    C    CA   122.45  3.000
 J4V  NAS  C    CA   112.69  3.000
 J4V  H18  NAS  OAT  113.47  3.000
 J4V  H18  NAS  C    121.44  3.000
 J4V  OAT  NAS  C    118.89  3.000
 J4V  H19  OAT  NAS  105.64  3.000
 J4V  CAB  CAC  CAD  118.78  3.000
 J4V  CAB  CAC  CA   120.81  3.000
 J4V  CAD  CAC  CA   120.40  3.000
 J4V  H20  CAD  CAE  119.00  3.000
 J4V  H20  CAD  CAC  120.24  3.000
 J4V  CAE  CAD  CAC  120.75  3.000
 J4V  H21  CAE  CAF  120.28  3.000
 J4V  H21  CAE  CAD  118.97  3.000
 J4V  CAF  CAE  CAD  120.73  3.000
 J4V  H22  CAB  CAA  118.99  3.000
 J4V  H22  CAB  CAC  120.55  3.000
 J4V  CAA  CAB  CAC  120.45  3.000
 J4V  H23  CAA  CAF  120.22  3.000
 J4V  H23  CAA  CAB  118.78  3.000
 J4V  CAF  CAA  CAB  120.98  3.000
 J4V  CAG  CAF  CAA  120.81  3.000
 J4V  CAG  CAF  CAE  120.89  3.000
 J4V  CAA  CAF  CAE  118.31  3.000
 J4V  CAL  CAG  CAH  119.25  3.000
 J4V  CAL  CAG  CAF  120.32  3.000
 J4V  CAH  CAG  CAF  120.43  3.000
 J4V  H24  CAH  CAI  118.91  3.000
 J4V  H24  CAH  CAG  121.33  3.000
 J4V  CAI  CAH  CAG  119.73  3.000
 J4V  CAJ  CAI  FAO  118.37  3.000
 J4V  CAJ  CAI  CAH  121.41  3.000
 J4V  FAO  CAI  CAH  120.21  3.000
 J4V  CAK  CAJ  FAN  120.75  3.000
 J4V  FAN  CAJ  CAI  120.75  3.000
 J4V  CAK  CAJ  CAI  118.50  3.000
 J4V  CAL  CAK  FAM  120.33  3.000
 J4V  FAM  CAK  CAJ  118.46  3.000
 J4V  CAL  CAK  CAJ  121.21  3.000
 J4V  H25  CAL  CAK  119.01  3.000
 J4V  H25  CAL  CAG  121.08  3.000
 J4V  CAK  CAL  CAG  119.89  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
 J4V  CONST_01  CAF  CAE  CAD  CAC    0.00  0.0  0
 J4V  CONST_02  CAF  CAA  CAB  CAC    0.00  0.0  0
 J4V  CONST_03  CAA  CAB  CAC  CAD    0.00  0.0  0
 J4V  CONST_04  CAA  CAF  CAE  CAD    0.00  0.0  0
 J4V  CONST_05  CAG  CAF  CAE  CAD  180.00  0.0  0
 J4V  CONST_06  CAB  CAC  CAD  CAE    0.00  0.0  0
 J4V  CONST_07  CAB  CAA  CAF  CAE    0.00  0.0  0
 J4V  CONST_10  CAG  CAF  CAA  CAB  180.00  0.0  0
 J4V  CONST_13  CAI  CAH  CAG  CAF  180.00  0.0  0
 J4V  CONST_14  CAK  CAL  CAG  CAF  180.00  0.0  0
 J4V  CONST_15  CAJ  CAI  CAH  CAG    0.00  0.0  0
 J4V  CONST_16  CAJ  CAK  CAL  CAG    0.00  0.0  0
 J4V  CONST_17  CAK  CAL  CAG  CAH    0.00  0.0  0
 J4V  CONST_18  CAK  CAJ  CAI  CAH    0.00  0.0  0
 J4V  CONST_19  CAL  CAG  CAH  CAI    0.00  0.0  0
 J4V  CONST_20  CAL  CAK  CAJ  CAI    0.00  0.0  0
 J4V  CONST_21  CAE  CAD  CAC  CA   180.00  0.0  0
 J4V  CONST_22  CAA  CAB  CAC  CA   180.00  0.0  0
 J4V  CONST_23  FAO  CAI  CAH  CAG  180.00  0.0  0
 J4V  CONST_24  FAM  CAK  CAL  CAG  180.00  0.0  0
 J4V  CONST_25  FAN  CAJ  CAI  CAH  180.00  0.0  0
 J4V  CONST_26  FAM  CAK  CAJ  CAI  180.00  0.0  0
 J4V  CONST_27  CAK  CAJ  CAI  FAO  180.00  0.0  0
 J4V  CONST_28  CAL  CAK  CAJ  FAN  180.00  0.0  0
 J4V  CONST_29  H21  CAE  CAD  CAC  180.00  0.0  0
 J4V  CONST_30  H23  CAA  CAB  CAC  180.00  0.0  0
 J4V  CONST_31  H22  CAB  CAC  CAD  180.00  0.0  0
 J4V  CONST_32  H20  CAD  CAC  CAB  180.00  0.0  0
 J4V  CONST_33  H24  CAH  CAG  CAF    0.00  0.0  0
 J4V  CONST_34  H25  CAL  CAG  CAF    0.00  0.0  0
 J4V  CONST_35  CA   N    CAV  CAW  180.00  0.0  0
 J4V  CONST_36  H16  N    CAV  CAW    0.00  0.0  0
 J4V  CONST_37  CA   N    CAV  OAX    0.00  0.0  0
 J4V  CONST_38  OAT  NAS  C    CA   180.00  0.0  0
 J4V  CONST_39  OAT  NAS  C    O      0.00  0.0  0

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
 J4V  chir_01  CAZ  CBA  CBF  CAW  negativ
 J4V  chir_02  CBC  CBB  CBD  CBF  positiv
 J4V  chir_03  CBE  CBA  CBD  CBG  positiv
 J4V  chir_04  CAY  CAW  CBG  CBB  positiv
 J4V  chir_05  CAW  CAY  CAV  CAZ  negativ
 J4V  chir_06  CA   N    CAC  C    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
 J4V  plan-1  CA   0.020
 J4V  plan-1  CAC  0.020
 J4V  plan-1  CAD  0.020
 J4V  plan-1  CAE  0.020
 J4V  plan-1  CAB  0.020
 J4V  plan-1  CAA  0.020
 J4V  plan-1  CAF  0.020
 J4V  plan-1  CAG  0.020
 J4V  plan-1  H20  0.020
 J4V  plan-1  H21  0.020
 J4V  plan-1  H22  0.020
 J4V  plan-1  H23  0.020
 J4V  plan-2  CAF  0.020
 J4V  plan-2  CAG  0.020
 J4V  plan-2  CAH  0.020
 J4V  plan-2  CAI  0.020
 J4V  plan-2  FAO  0.020
 J4V  plan-2  CAJ  0.020
 J4V  plan-2  FAN  0.020
 J4V  plan-2  CAK  0.020
 J4V  plan-2  FAM  0.020
 J4V  plan-2  CAL  0.020
 J4V  plan-2  H24  0.020
 J4V  plan-2  H25  0.020
 J4V  plan-3  CAW  0.020
 J4V  plan-3  CAV  0.020
 J4V  plan-3  OAX  0.020
 J4V  plan-3  N    0.020
 J4V  plan-3  CA   0.020
 J4V  plan-3  H16  0.020
 J4V  plan-4  CA   0.020
 J4V  plan-4  C    0.020
 J4V  plan-4  O    0.020
 J4V  plan-4  NAS  0.020
 J4V  plan-4  OAT  0.020
 J4V  plan-4  H18  0.020

