# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 19:16:42 2022
#   Inital geometry file: a 189 line input string
#   Ligand name: Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
#
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
 822  822  "N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE"  ligand  77  43  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_822
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
 822  C1    C  CR6   0   0.151  19.4527  25.4837  19.8878
 822  C2    C  CR16  0  -0.309  20.0659  26.5299  19.2071
 822  C3    C  CR16  0  -0.261  19.3936  27.2333  18.2190
 822  C4    C  CR6   0  -0.108  18.0872  26.8926  17.8901
 822  C5    C  CR16  0  -0.257  17.4587  25.8534  18.5718
 822  C6    C  CR16  0  -0.286  18.1391  25.1597  19.5576
 822  C11   C  CT    0   0.533  17.3563  27.6312  16.8147
 822  F12   F  F     0  -0.336  16.5264  26.7838  16.1401
 822  F13   F  F     0  -0.330  18.2285  28.1336  15.8987
 822  P14   P  P     0   1.307  16.2762  29.0399  17.3711
 822  O15   O  O     0  -0.677  15.5881  29.7269  16.2593
 822  O16   O  OH1   0  -0.731  17.3244  29.8661  18.2378
 822  O17   O  OH1   0  -0.728  15.3475  28.3846  18.4960
 822  C18   C  CH2   0  -0.558  20.1735  24.7295  20.9686
 822  C19   C  CH1   0  -0.191  19.7452  25.1798  22.3732
 822  C22   C  C     0   0.552  20.4497  24.2906  23.3996
 822  N23   N  NH1   0  -0.637  19.7475  23.2140  23.7886
 822  O24   O  O     0  -0.476  21.5766  24.5387  23.7923
 822  N25   N  NH1   0  -0.628  20.0776  26.5638  22.5714
 822  C26   C  C     0   0.524  19.6219  27.2589  23.6314
 822  O27   O  O     0  -0.492  18.8508  26.7716  24.4453
 822  C28   C  CH3   0  -0.776  20.1124  28.6798  23.7376
 822  C32   C  CH1   0  -0.170  20.3499  22.1400  24.5336
 822  C33   C  C     0   0.563  21.2546  21.3130  23.6073
 822  N34   N  NT    0  -0.444  22.0903  20.4419  24.2053
 822  O37   O  O     0  -0.488  21.1771  21.4415  22.3945
 822  C38   C  CH2   0  -0.340  22.1427  20.2384  25.6484
 822  C39   C  CH2   0  -0.427  20.9003  19.5812  26.2379
 822  C42   C  CH2   0  -0.414  22.9257  19.5616  23.4011
 822  C43   C  CR6   0   0.111  22.4718  18.1264  23.4714
 822  C46   C  CH2   0  -0.440  19.7240  20.5302  26.4211
 822  C49   C  CH2   0  -0.466  19.2626  21.2577  25.1642
 822  C58   C  CR16  0  -0.275  21.2552  17.7411  22.9116
 822  C59   C  CR16  0  -0.294  20.8144  16.4326  23.0041
 822  C60   C  CR6   0   0.075  21.5774  15.4613  23.6590
 822  C61   C  CR16  0  -0.295  22.7980  15.8483  24.2087
 822  C62   C  CR16  0  -0.289  23.2360  17.1623  24.1164
 822  C67   C  CR6   0   0.088  21.1030  14.0668  23.7631
 822  C68   C  CR16  0  -0.309  21.9893  12.9960  23.6315
 822  C69   C  CR16  0  -0.238  21.5413  11.6866  23.7286
 822  C70   C  CR16  0  -0.265  20.1979  11.4217  23.9601
 822  C71   C  CR16  0  -0.238  19.3066  12.4780  24.0945
 822  C72   C  CR16  0  -0.308  19.7552  13.7870  23.9974
 822  H2    H  HCR6  0   0.260  21.0899  26.7959  19.4411
 822  H3    H  HCR6  0   0.267  19.9046  28.0386  17.7091
 822  H5    H  HCR6  0   0.266  16.4420  25.5688  18.3364
 822  H6    H  HCR6  0   0.258  17.6414  24.3462  20.0722
 822  H16   H  HOH1  0   0.506  17.1195  30.8069  18.3414
 822  H17   H  HOH1  0   0.502  14.4940  28.0571  18.1789
 822  H181  H  HCH2  0   0.284  19.9710  23.6609  20.8782
 822  H182  H  HCH2  0   0.275  21.2540  24.8580  20.8649
 822  H19   H  HCH1  0   0.284  18.6616  25.0573  22.4618
 822  H23   H  HNH1  0   0.404  18.8568  23.0343  23.3505
 822  H25   H  HNH1  0   0.406  20.7964  26.9729  21.9957
 822  H281  H  HCH3  0   0.266  19.2585  29.3570  23.7450
 822  H282  H  HCH3  0   0.266  20.6385  28.8109  24.6830
 822  H283  H  HCH3  0   0.250  20.7777  28.9728  22.9278
 822  H32   H  HCH1  0   0.276  20.9489  22.5859  25.3324
 822  H381  H  HCH2  0   0.274  23.0083  19.6055  25.8399
 822  H382  H  HCH2  0   0.259  22.3516  21.1853  26.1548
 822  H391  H  HCH2  0   0.236  20.6142  18.7292  25.6156
 822  H392  H  HCH2  0   0.240  21.1687  19.1729  27.2151
 822  H421  H  HCH2  0   0.279  22.9077  19.9147  22.3723
 822  H422  H  HCH2  0   0.270  23.9566  19.6435  23.7536
 822  H461  H  HCH2  0   0.243  18.8781  19.9743  26.8304
 822  H462  H  HCH2  0   0.226  19.9888  21.2809  27.1729
 822  H491  H  HCH2  0   0.259  18.4260  21.9052  25.4369
 822  H492  H  HCH2  0   0.243  18.8764  20.5501  24.4239
 822  H58   H  HCR6  0   0.253  20.6477  18.4704  22.3885
 822  H59   H  HCR6  0   0.253  19.8736  16.1583  22.5426
 822  H61   H  HCR6  0   0.252  23.4061  15.1256  24.7388
 822  H62   H  HCR6  0   0.254  24.1836  17.4397  24.5637
 822  H68   H  HCR6  0   0.252  23.0369  13.1846  23.4311
 822  H69   H  HCR6  0   0.255  22.2438  10.8708  23.6158
 822  H70   H  HCR6  0   0.255  19.8485  10.4001  24.0353
 822  H71   H  HCR6  0   0.256  18.2586  12.2837  24.2828
 822  H72   H  HCR6  0   0.252  19.0505  14.5995  24.1254

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
 822  C1   C2    aromatic  1.391  0.020  1.391
 822  C1   C6    aromatic  1.393  0.020  1.393
 822  C1   C18   single    1.502  0.020  1.502
 822  C2   C3    aromatic  1.387  0.020  1.387
 822  C2   H2    single    0.930  0.020  1.080
 822  C3   C4    aromatic  1.390  0.020  1.390
 822  C3   H3    single    0.930  0.020  1.080
 822  C4   C5    aromatic  1.393  0.020  1.393
 822  C4   C11   single    1.495  0.020  1.495
 822  C5   C6    aromatic  1.384  0.020  1.384
 822  C5   H5    single    0.930  0.020  1.080
 822  C6   H6    single    0.930  0.020  1.080
 822  C11  F12   single    1.365  0.020  1.365
 822  C11  F13   single    1.361  0.020  1.361
 822  C11  P14   single    1.860  0.020  1.860
 822  P14  O15   double    1.477  0.020  1.477
 822  P14  O16   single    1.591  0.020  1.591
 822  P14  O17   single    1.599  0.020  1.599
 822  O16  H16   single    0.850  0.020  0.980
 822  O17  H17   single    0.850  0.020  0.980
 822  C18  C19   single    1.536  0.020  1.536
 822  C18  H181  single    0.970  0.020  1.090
 822  C18  H182  single    0.970  0.020  1.090
 822  C19  C22   single    1.530  0.020  1.530
 822  C19  N25   single    1.437  0.020  1.437
 822  C19  H19   single    0.970  0.020  1.090
 822  C22  N23   single    1.343  0.020  1.343
 822  C22  O24   double    1.219  0.020  1.219
 822  N23  C32   single    1.439  0.020  1.439
 822  N23  H23   single    0.860  0.020  1.020
 822  N25  C26   single    1.347  0.020  1.347
 822  N25  H25   single    0.860  0.020  1.020
 822  C26  O27   double    1.222  0.020  1.222
 822  C26  C28   single    1.507  0.020  1.507
 822  C28  H281  single    0.970  0.020  1.090
 822  C28  H282  single    0.970  0.020  1.090
 822  C28  H283  single    0.970  0.020  1.090
 822  C32  C33   single    1.536  0.020  1.536
 822  C32  C49   single    1.536  0.020  1.536
 822  C32  H32   single    0.970  0.020  1.090
 822  C33  N34   single    1.347  0.020  1.347
 822  C33  O37   double    1.222  0.020  1.222
 822  N34  C38   single    1.458  0.020  1.458
 822  N34  C42   single    1.456  0.020  1.456
 822  C38  C39   single    1.524  0.020  1.524
 822  C38  H381  single    0.970  0.020  1.090
 822  C38  H382  single    0.970  0.020  1.090
 822  C39  C46   single    1.522  0.020  1.522
 822  C39  H391  single    0.970  0.020  1.090
 822  C39  H392  single    0.970  0.020  1.090
 822  C42  C43   single    1.507  0.020  1.507
 822  C42  H421  single    0.970  0.020  1.090
 822  C42  H422  single    0.970  0.020  1.090
 822  C43  C58   aromatic  1.394  0.020  1.394
 822  C43  C62   aromatic  1.389  0.020  1.389
 822  C46  C49   single    1.524  0.020  1.524
 822  C46  H461  single    0.970  0.020  1.090
 822  C46  H462  single    0.970  0.020  1.090
 822  C49  H491  single    0.970  0.020  1.090
 822  C49  H492  single    0.970  0.020  1.090
 822  C58  C59   aromatic  1.384  0.020  1.384
 822  C58  H58   single    0.930  0.020  1.080
 822  C59  C60   aromatic  1.398  0.020  1.398
 822  C59  H59   single    0.930  0.020  1.080
 822  C60  C61   aromatic  1.393  0.020  1.393
 822  C60  C67   single    1.477  0.020  1.477
 822  C61  C62   aromatic  1.388  0.020  1.388
 822  C61  H61   single    0.930  0.020  1.080
 822  C62  H62   single    0.930  0.020  1.080
 822  C67  C68   aromatic  1.396  0.020  1.396
 822  C67  C72   aromatic  1.396  0.020  1.396
 822  C68  C69   aromatic  1.387  0.020  1.387
 822  C68  H68   single    0.930  0.020  1.080
 822  C69  C70   aromatic  1.389  0.020  1.389
 822  C69  H69   single    0.930  0.020  1.080
 822  C70  C71   aromatic  1.389  0.020  1.389
 822  C70  H70   single    0.930  0.020  1.080
 822  C71  C72   aromatic  1.387  0.020  1.387
 822  C71  H71   single    0.930  0.020  1.080
 822  C72  H72   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
 822  C18   C1   C6    120.42  3.000
 822  C18   C1   C2    121.22  3.000
 822  C6    C1   C2    118.35  3.000
 822  H2    C2   C3    119.17  3.000
 822  H2    C2   C1    119.72  3.000
 822  C3    C2   C1    121.11  3.000
 822  H3    C3   C4    121.01  3.000
 822  H3    C3   C2    118.98  3.000
 822  C4    C3   C2    120.00  3.000
 822  C11   C4   C5    120.00  3.000
 822  C11   C4   C3    120.57  3.000
 822  C5    C4   C3    119.43  3.000
 822  H5    C5   C6    119.02  3.000
 822  H5    C5   C4    120.93  3.000
 822  C6    C5   C4    120.05  3.000
 822  H6    C6   C5    119.25  3.000
 822  H6    C6   C1    119.69  3.000
 822  C5    C6   C1    121.06  3.000
 822  P14   C11  F13   107.09  3.000
 822  P14   C11  F12   105.37  3.000
 822  F13   C11  F12   106.64  3.000
 822  P14   C11  C4    116.28  3.000
 822  F13   C11  C4    110.68  3.000
 822  F12   C11  C4    110.25  3.000
 822  O17   P14  O16   102.25  3.000
 822  O17   P14  O15   116.72  3.000
 822  O16   P14  O15   118.38  3.000
 822  O17   P14  C11   103.73  3.000
 822  O16   P14  C11    99.99  3.000
 822  O15   P14  C11   113.43  3.000
 822  H16   O16  P14   115.04  3.000
 822  H17   O17  P14   114.86  3.000
 822  H182  C18  H181  106.90  3.000
 822  H182  C18  C19   109.15  3.000
 822  H181  C18  C19   108.12  3.000
 822  H182  C18  C1    110.31  3.000
 822  H181  C18  C1    110.06  3.000
 822  C19   C18  C1    112.15  3.000
 822  H19   C19  N25   109.01  3.000
 822  H19   C19  C22   109.68  3.000
 822  N25   C19  C22   111.14  3.000
 822  H19   C19  C18   108.50  3.000
 822  N25   C19  C18   110.12  3.000
 822  C22   C19  C18   108.34  3.000
 822  O24   C22  N23   123.60  3.000
 822  O24   C22  C19   121.57  3.000
 822  N23   C22  C19   114.80  3.000
 822  H23   N23  C32   117.48  3.000
 822  H23   N23  C22   118.60  3.000
 822  C32   N23  C22   121.96  3.000
 822  H25   N25  C26   118.78  3.000
 822  H25   N25  C19   118.50  3.000
 822  C26   N25  C19   121.82  3.000
 822  C28   C26  O27   122.29  3.000
 822  C28   C26  N25   115.59  3.000
 822  O27   C26  N25   122.12  3.000
 822  H283  C28  H282  108.55  3.000
 822  H283  C28  H281  108.47  3.000
 822  H282  C28  H281  107.31  3.000
 822  H283  C28  C26   113.60  3.000
 822  H282  C28  C26   109.37  3.000
 822  H281  C28  C26   109.35  3.000
 822  H32   C32  C49   108.79  3.000
 822  H32   C32  C33   109.72  3.000
 822  C49   C32  C33   110.81  3.000
 822  H32   C32  N23   107.65  3.000
 822  C49   C32  N23   110.18  3.000
 822  C33   C32  N23   109.63  3.000
 822  O37   C33  N34   123.21  3.000
 822  O37   C33  C32   120.30  3.000
 822  N34   C33  C32   116.47  3.000
 822  C42   N34  C38   116.20  3.000
 822  C42   N34  C33   120.12  3.000
 822  C38   N34  C33   123.49  3.000
 822  H382  C38  H381  105.65  3.000
 822  H382  C38  C39   110.48  3.000
 822  H381  C38  C39   109.23  3.000
 822  H382  C38  N34   110.13  3.000
 822  H381  C38  N34   106.48  3.000
 822  C39   C38  N34   114.43  3.000
 822  H392  C39  H391  106.39  3.000
 822  H392  C39  C46   108.37  3.000
 822  H391  C39  C46   110.62  3.000
 822  H392  C39  C38   107.87  3.000
 822  H391  C39  C38   109.22  3.000
 822  C46   C39  C38   114.06  3.000
 822  H422  C42  H421  107.24  3.000
 822  H422  C42  C43   109.92  3.000
 822  H421  C42  C43   110.38  3.000
 822  H422  C42  N34   108.53  3.000
 822  H421  C42  N34   108.45  3.000
 822  C43   C42  N34   112.17  3.000
 822  C62   C43  C58   118.35  3.000
 822  C62   C43  C42   121.13  3.000
 822  C58   C43  C42   120.50  3.000
 822  H462  C46  H461  106.20  3.000
 822  H462  C46  C49   108.20  3.000
 822  H461  C46  C49   108.52  3.000
 822  H462  C46  C39   108.86  3.000
 822  H461  C46  C39   109.05  3.000
 822  C49   C46  C39   115.61  3.000
 822  H492  C49  H491  106.37  3.000
 822  H492  C49  C46   110.86  3.000
 822  H491  C49  C46   108.00  3.000
 822  H492  C49  C32   110.09  3.000
 822  H491  C49  C32   107.71  3.000
 822  C46   C49  C32   113.49  3.000
 822  H58   C58  C59   119.34  3.000
 822  H58   C58  C43   119.82  3.000
 822  C59   C58  C43   120.84  3.000
 822  H59   C59  C60   119.85  3.000
 822  H59   C59  C58   119.18  3.000
 822  C60   C59  C58   120.95  3.000
 822  C67   C60  C61   121.05  3.000
 822  C67   C60  C59   120.92  3.000
 822  C61   C60  C59   118.03  3.000
 822  H61   C61  C62   119.14  3.000
 822  H61   C61  C60   119.97  3.000
 822  C62   C61  C60   120.86  3.000
 822  H62   C62  C61   119.38  3.000
 822  H62   C62  C43   119.66  3.000
 822  C61   C62  C43   120.95  3.000
 822  C72   C67  C68   118.35  3.000
 822  C72   C67  C60   120.74  3.000
 822  C68   C67  C60   120.91  3.000
 822  H68   C68  C69   119.32  3.000
 822  H68   C68  C67   119.86  3.000
 822  C69   C68  C67   120.82  3.000
 822  H69   C69  C70   120.09  3.000
 822  H69   C69  C68   119.63  3.000
 822  C70   C69  C68   120.27  3.000
 822  H70   C70  C71   120.27  3.000
 822  H70   C70  C69   120.27  3.000
 822  C71   C70  C69   119.47  3.000
 822  H71   C71  C72   119.65  3.000
 822  H71   C71  C70   120.12  3.000
 822  C72   C71  C70   120.23  3.000
 822  H72   C72  C71   119.29  3.000
 822  H72   C72  C67   119.84  3.000
 822  C71   C72  C67   120.86  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
 822  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 822  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 822  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 822  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 822  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 822  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 822  CONST_07  C60   C59  C58  C43     0.00   0.0  0
 822  CONST_08  C60   C61  C62  C43     0.00   0.0  0
 822  CONST_09  C61   C62  C43  C58     0.00   0.0  0
 822  CONST_10  C61   C60  C59  C58     0.00   0.0  0
 822  CONST_11  C67   C60  C59  C58   180.00   0.0  0
 822  CONST_12  C62   C43  C58  C59     0.00   0.0  0
 822  CONST_13  C62   C61  C60  C59     0.00   0.0  0
 822  CONST_16  C69   C68  C67  C60   180.00   0.0  0
 822  CONST_17  C71   C72  C67  C60   180.00   0.0  0
 822  CONST_20  C67   C60  C61  C62   180.00   0.0  0
 822  CONST_21  C70   C69  C68  C67     0.00   0.0  0
 822  CONST_22  C70   C71  C72  C67     0.00   0.0  0
 822  CONST_23  C71   C72  C67  C68     0.00   0.0  0
 822  CONST_24  C71   C70  C69  C68     0.00   0.0  0
 822  CONST_25  C72   C67  C68  C69     0.00   0.0  0
 822  CONST_26  C72   C71  C70  C69     0.00   0.0  0
 822  CONST_27  C11   C4   C3   C2    180.00   0.0  0
 822  CONST_28  C18   C1   C2   C3    180.00   0.0  0
 822  CONST_29  C18   C1   C6   C5    180.00   0.0  0
 822  CONST_30  C11   C4   C5   C6    180.00   0.0  0
 822  CONST_31  C59   C58  C43  C42   180.00   0.0  0
 822  CONST_32  C61   C62  C43  C42   180.00   0.0  0
 822  CONST_33  H3    C3   C2   C1    180.00   0.0  0
 822  CONST_34  H5    C5   C6   C1    180.00   0.0  0
 822  CONST_35  H6    C6   C1   C2    180.00   0.0  0
 822  CONST_36  H5    C5   C4   C3    180.00   0.0  0
 822  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 822  CONST_38  H6    C6   C5   C4    180.00   0.0  0
 822  CONST_39  H3    C3   C4   C5    180.00   0.0  0
 822  CONST_40  H2    C2   C1   C6    180.00   0.0  0
 822  CONST_41  H59   C59  C58  C43   180.00   0.0  0
 822  CONST_42  H61   C61  C62  C43   180.00   0.0  0
 822  CONST_43  H62   C62  C43  C58   180.00   0.0  0
 822  CONST_44  H61   C61  C60  C59   180.00   0.0  0
 822  CONST_45  H58   C58  C59  C60   180.00   0.0  0
 822  CONST_46  H62   C62  C61  C60   180.00   0.0  0
 822  CONST_47  H68   C68  C67  C60     0.00   0.0  0
 822  CONST_48  H72   C72  C67  C60     0.00   0.0  0
 822  CONST_49  H59   C59  C60  C61   180.00   0.0  0
 822  CONST_50  H58   C58  C43  C62   180.00   0.0  0
 822  CONST_51  H59   C59  C60  C67     0.00   0.0  0
 822  CONST_52  H61   C61  C60  C67     0.00   0.0  0
 822  CONST_53  H69   C69  C68  C67   180.00   0.0  0
 822  CONST_54  H71   C71  C72  C67   180.00   0.0  0
 822  CONST_55  H72   C72  C67  C68   180.00   0.0  0
 822  CONST_56  H70   C70  C69  C68   180.00   0.0  0
 822  CONST_57  H71   C71  C70  C69   180.00   0.0  0
 822  CONST_58  H68   C68  C69  C70   180.00   0.0  0
 822  CONST_59  H72   C72  C71  C70   180.00   0.0  0
 822  CONST_60  H69   C69  C70  C71   180.00   0.0  0
 822  CONST_61  H68   C68  C67  C72   180.00   0.0  0
 822  CONST_62  H70   C70  C71  C72   180.00   0.0  0
 822  CONST_63  C32   N23  C22  C19   180.00   0.0  0
 822  CONST_64  C32   N23  C22  O24     0.00   0.0  0
 822  CONST_65  O27   C26  N25  C19     0.00   0.0  0
 822  CONST_66  C28   C26  N25  C19   180.00   0.0  0
 822  CONST_67  H23   N23  C22  C19     0.00   0.0  0
 822  CONST_68  H23   N23  C22  O24   180.00   0.0  0
 822  CONST_69  H25   N25  C26  O27   180.00   0.0  0
 822  CONST_70  H25   N25  C26  C28     0.00   0.0  0
 822  Var_01    C58   C43  C42  N34    67.65  30.0  2
 822  Var_02    C62   C43  C42  N34  -110.98  30.0  2
 822  Var_03    C19   C18  C1   C2    101.26  30.0  2
 822  Var_04    F12   C11  C4   C3    145.42  30.0  2
 822  Var_05    F13   C11  C4   C3     27.69  30.0  2
 822  Var_06    P14   C11  C4   C3    -94.77  30.0  2
 822  Var_07    F12   C11  C4   C5    -34.59  30.0  2
 822  Var_08    F13   C11  C4   C5   -152.32  30.0  2
 822  Var_09    P14   C11  C4   C5     85.22  30.0  2
 822  Var_10    C19   C18  C1   C6    -77.79  30.0  2
 822  Var_11    H181  C18  C1   C2   -138.34  30.0  2
 822  Var_12    H182  C18  C1   C2    -20.63  30.0  2
 822  Var_13    H181  C18  C1   C6     42.62  30.0  2
 822  Var_14    H182  C18  C1   C6    160.33  30.0  2
 822  Var_15    H421  C42  C43  C58   -53.42  30.0  2
 822  Var_16    H422  C42  C43  C58  -171.51  30.0  2
 822  Var_17    H421  C42  C43  C62   127.96  30.0  2
 822  Var_18    H422  C42  C43  C62     9.86  30.0  2
 822  Var_19    O15   P14  C11  C4    179.83  30.0  3
 822  Var_20    O16   P14  C11  C4     52.79  30.0  3
 822  Var_21    O17   P14  C11  C4    -52.57  30.0  3
 822  Var_22    O15   P14  C11  F12   -57.76  30.0  3
 822  Var_23    O16   P14  C11  F12   175.20  30.0  3
 822  Var_24    O17   P14  C11  F12    69.84  30.0  3
 822  Var_25    O15   P14  C11  F13    55.51  30.0  3
 822  Var_26    O16   P14  C11  F13   -71.52  30.0  3
 822  Var_27    O17   P14  C11  F13  -176.88  30.0  3
 822  Var_28    H281  C28  C26  N25   121.77  30.0  3
 822  Var_29    H282  C28  C26  N25  -120.99  30.0  3
 822  Var_30    H283  C28  C26  N25     0.44  30.0  3
 822  Var_31    H281  C28  C26  O27   -57.54  30.0  3
 822  Var_32    H282  C28  C26  O27    59.70  30.0  3
 822  Var_33    H283  C28  C26  O27  -178.87  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
 822  chir_01  C19  C18  C22  N25  negativ
 822  chir_02  C32  N23  C33  C49  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
 822  plan-1  C1   0.020
 822  plan-1  C2   0.020
 822  plan-1  C3   0.020
 822  plan-1  C4   0.020
 822  plan-1  C5   0.020
 822  plan-1  C6   0.020
 822  plan-1  C11  0.020
 822  plan-1  C18  0.020
 822  plan-1  H2   0.020
 822  plan-1  H3   0.020
 822  plan-1  H5   0.020
 822  plan-1  H6   0.020
 822  plan-2  C42  0.020
 822  plan-2  C43  0.020
 822  plan-2  C58  0.020
 822  plan-2  C59  0.020
 822  plan-2  C60  0.020
 822  plan-2  C61  0.020
 822  plan-2  C62  0.020
 822  plan-2  C67  0.020
 822  plan-2  H58  0.020
 822  plan-2  H59  0.020
 822  plan-2  H61  0.020
 822  plan-2  H62  0.020
 822  plan-3  C60  0.020
 822  plan-3  C67  0.020
 822  plan-3  C68  0.020
 822  plan-3  C69  0.020
 822  plan-3  C70  0.020
 822  plan-3  C71  0.020
 822  plan-3  C72  0.020
 822  plan-3  H68  0.020
 822  plan-3  H69  0.020
 822  plan-3  H70  0.020
 822  plan-3  H71  0.020
 822  plan-3  H72  0.020
 822  plan-4  C19  0.020
 822  plan-4  C22  0.020
 822  plan-4  N23  0.020
 822  plan-4  O24  0.020
 822  plan-4  C32  0.020
 822  plan-4  H23  0.020
 822  plan-5  C19  0.020
 822  plan-5  N25  0.020
 822  plan-5  C26  0.020
 822  plan-5  O27  0.020
 822  plan-5  C28  0.020
 822  plan-5  H25  0.020
 822  plan-6  C32  0.020
 822  plan-6  C33  0.020
 822  plan-6  N34  0.020
 822  plan-6  O37  0.020
 822  plan-6  C38  0.020
 822  plan-6  C42  0.020

