# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 20:09:47 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(F)(F)c1ccc(C[C@@H](C(=O)c2ccccc2)c3ccccc3)cc1Br
#
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
 825  825  '[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid'  ligand  46  30  .  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_825
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
 825  O57   O   O      0  -0.391  -4.3554  -0.3786   2.4003
 825  C56   C   C      0   0.410  -4.0798  -0.4166   1.2204
 825  C55   C   CR6    0   0.004  -5.1504  -0.6199   0.2031
 825  C62   C   CR16   0  -0.267  -6.4823  -0.4922   0.6043
 825  C61   C   CR16   0  -0.240  -7.5115  -0.6782  -0.3030
 825  C60   C   CR16   0  -0.249  -7.2249  -1.0051  -1.6232
 825  C59   C   CR16   0  -0.237  -5.9051  -1.1412  -2.0310
 825  C58   C   CR16   0  -0.287  -4.8737  -0.9452  -1.1248
 825  C20   C   CH1    0  -0.471  -2.6511  -0.2110   0.7423
 825  C4    C   CR6    0   0.154  -2.5472   1.1271   0.0423
 825  C3    C   CR16   0  -0.293  -1.9765   1.2233  -1.2220
 825  C2    C   CR16   0  -0.239  -1.8319   2.4563  -1.8424
 825  C5    C   CR16   0  -0.293  -2.9715   2.2911   0.6791
 825  C6    C   CR16   0  -0.239  -2.8310   3.5253   0.0605
 825  C1    C   CR16   0  -0.268  -2.2605   3.6115  -1.2029
 825  C44   C   CH2    0  -0.495  -1.6421  -0.3248   1.8964
 825  C36   C   CR6    0   0.130  -0.2329  -0.2038   1.3920
 825  C37   C   CR16   0  -0.285   0.4302  -1.3227   0.8998
 825  C38   C   CR6    0  -0.127   1.7154  -1.2165   0.3891
 825  BR1   BR  BR     0  -0.064   2.4936  -2.8342  -0.2277
 825  C39   C   CR6    0   0.017   2.3923   0.0059   0.3433
 825  C40   C   CR16   0  -0.314   1.7122   1.1123   0.8474
 825  C35   C   CR16   0  -0.267   0.4304   1.0150   1.3626
 825  C45   C   CT     0   0.425   3.7892   0.1641  -0.2099
 825  F46   F   F      0  -0.388   4.6130  -0.6842   0.5103
 825  F47   F   F      0  -0.388   3.7830  -0.3574  -1.4919
 825  P48   P   P      0   1.135   4.6172   1.8707  -0.2895
 825  O49   O   OP    -1  -0.882   4.6780   2.3153   1.1690
 825  O50   O   O      0  -0.876   5.9665   1.5350  -0.9165
 825  O51   O   OP    -1  -0.881   3.6798   2.6822  -1.1776
 825  H62   H   HCR6   0   0.262  -6.7127  -0.2375   1.6301
 825  H61   H   HCR6   0   0.264  -8.5389  -0.5688   0.0183
 825  H60   H   HCR6   0   0.267  -8.0293  -1.1533  -2.3318
 825  H59   H   HCR6   0   0.266  -5.6754  -1.4001  -3.0559
 825  H58   H   HCR6   0   0.255  -3.8558  -1.0652  -1.4681
 825  H20   H   HCH1   0   0.289  -2.4195  -0.9939   0.0133
 825  H3    H   HCR6   0   0.251  -1.6321   0.3250  -1.7214
 825  H2    H   HCR6   0   0.255  -1.3798   2.5146  -2.8242
 825  H5    H   HCR6   0   0.252  -3.4102   2.2432   1.6695
 825  H6    H   HCR6   0   0.256  -3.1649   4.4216   0.5670
 825  H1    H   HCR6   0   0.256  -2.1476   4.5742  -1.6845
 825  H44   H   HCH2   0   0.259  -1.8379   0.4485   2.6407
 825  H44A  H   HCH2   0   0.264  -1.7747  -1.2887   2.3925
 825  H37   H   HCR6   0   0.266  -0.0689  -2.2842   0.9244
 825  H40   H   HCR6   0   0.255   2.2013   2.0735   0.8392
 825  H35   H   HCR6   0   0.248  -0.0591   1.9036   1.7407

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
 825  O57  C56   double    1.212  0.020  1.212
 825  C55  C56   single    1.491  0.020  1.491
 825  C56  C20   single    1.520  0.020  1.520
 825  C58  C55   aromatic  1.395  0.020  1.395
 825  C62  C55   aromatic  1.397  0.020  1.397
 825  C61  C62   aromatic  1.385  0.020  1.385
 825  C62  H62   single    0.930  0.020  1.080
 825  C60  C61   aromatic  1.390  0.020  1.390
 825  C61  H61   single    0.930  0.020  1.080
 825  C60  C59   aromatic  1.388  0.020  1.388
 825  C60  H60   single    0.930  0.020  1.080
 825  C59  C58   aromatic  1.387  0.020  1.387
 825  C59  H59   single    0.930  0.020  1.080
 825  C58  H58   single    0.930  0.020  1.080
 825  C4   C20   single    1.514  0.020  1.514
 825  C20  C44   single    1.537  0.020  1.537
 825  C20  H20   single    0.970  0.020  1.090
 825  C5   C4    aromatic  1.393  0.020  1.393
 825  C3   C4    aromatic  1.391  0.020  1.391
 825  C2   C3    aromatic  1.388  0.020  1.388
 825  C3   H3    single    0.930  0.020  1.080
 825  C1   C2    aromatic  1.388  0.020  1.388
 825  C2   H2    single    0.930  0.020  1.080
 825  C6   C5    aromatic  1.388  0.020  1.388
 825  C5   H5    single    0.930  0.020  1.080
 825  C1   C6    aromatic  1.389  0.020  1.389
 825  C6   H6    single    0.930  0.020  1.080
 825  C1   H1    single    0.930  0.020  1.080
 825  C44  C36   single    1.502  0.020  1.502
 825  C44  H44   single    0.970  0.020  1.090
 825  C44  H44A  single    0.970  0.020  1.090
 825  C37  C36   aromatic  1.391  0.020  1.391
 825  C36  C35   aromatic  1.388  0.020  1.388
 825  C37  C38   aromatic  1.387  0.020  1.387
 825  C37  H37   single    0.930  0.020  1.080
 825  BR1  C38   single    1.898  0.020  1.898
 825  C38  C39   aromatic  1.398  0.020  1.398
 825  C39  C40   aromatic  1.393  0.020  1.393
 825  C39  C45   single    1.511  0.020  1.511
 825  C35  C40   aromatic  1.385  0.020  1.385
 825  C40  H40   single    0.930  0.020  1.080
 825  C35  H35   single    0.930  0.020  1.080
 825  F46  C45   single    1.385  0.020  1.385
 825  C45  F47   single    1.384  0.020  1.384
 825  C45  P48   single    1.899  0.020  1.899
 825  O50  P48   deloc     1.525  0.020  1.525
 825  P48  O51   deloc     1.525  0.020  1.525
 825  P48  O49   deloc     1.526  0.020  1.526

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
 825  C20   C56  C55  118.60  3.000
 825  C20   C56  O57  121.03  3.000
 825  C55   C56  O57  120.34  3.000
 825  C58   C55  C62  118.94  3.000
 825  C62   C55  C56  118.44  3.000
 825  C58   C55  C56  122.61  3.000
 825  H62   C62  C61  119.65  3.000
 825  H62   C62  C55  119.80  3.000
 825  C61   C62  C55  120.55  3.000
 825  H61   C61  C60  120.11  3.000
 825  H61   C61  C62  119.85  3.000
 825  C60   C61  C62  120.04  3.000
 825  H60   C60  C59  120.06  3.000
 825  H60   C60  C61  120.06  3.000
 825  C59   C60  C61  119.88  3.000
 825  H59   C59  C58  119.66  3.000
 825  H59   C59  C60  120.25  3.000
 825  C58   C59  C60  120.09  3.000
 825  H58   C58  C59  118.50  3.000
 825  H58   C58  C55  121.00  3.000
 825  C59   C58  C55  120.49  3.000
 825  H20   C20  C44  107.95  3.000
 825  H20   C20  C4   108.05  3.000
 825  C44   C20  C4   111.56  3.000
 825  H20   C20  C56  108.16  3.000
 825  C44   C20  C56  111.76  3.000
 825  C4    C20  C56  109.23  3.000
 825  C5    C4   C3   118.87  3.000
 825  C3    C4   C20  120.65  3.000
 825  C5    C4   C20  120.43  3.000
 825  H3    C3   C2   119.82  3.000
 825  H3    C3   C4   119.47  3.000
 825  C2    C3   C4   120.71  3.000
 825  H2    C2   C1   120.13  3.000
 825  H2    C2   C3   119.79  3.000
 825  C1    C2   C3   120.08  3.000
 825  H5    C5   C6   119.18  3.000
 825  H5    C5   C4   120.25  3.000
 825  C6    C5   C4   120.57  3.000
 825  H6    C6   C1   120.07  3.000
 825  H6    C6   C5   119.78  3.000
 825  C1    C6   C5   120.15  3.000
 825  H1    C1   C6   120.18  3.000
 825  H1    C1   C2   120.20  3.000
 825  C6    C1   C2   119.62  3.000
 825  H44A  C44  H44  107.09  3.000
 825  H44A  C44  C36  109.73  3.000
 825  H44   C44  C36  109.91  3.000
 825  H44A  C44  C20  109.07  3.000
 825  H44   C44  C20  109.99  3.000
 825  C36   C44  C20  110.97  3.000
 825  C35   C36  C37  118.11  3.000
 825  C35   C36  C44  121.76  3.000
 825  C37   C36  C44  120.10  3.000
 825  H37   C37  C38  120.20  3.000
 825  H37   C37  C36  119.10  3.000
 825  C38   C37  C36  120.70  3.000
 825  C39   C38  BR1  122.41  3.000
 825  C39   C38  C37  121.84  3.000
 825  BR1   C38  C37  115.74  3.000
 825  C45   C39  C40  120.05  3.000
 825  C45   C39  C38  123.45  3.000
 825  C40   C39  C38  116.50  3.000
 825  H40   C40  C35  119.02  3.000
 825  H40   C40  C39  118.93  3.000
 825  C35   C40  C39  122.05  3.000
 825  H35   C35  C40  119.39  3.000
 825  H35   C35  C36  119.82  3.000
 825  C40   C35  C36  120.79  3.000
 825  P48   C45  F47  107.57  3.000
 825  P48   C45  F46  108.25  3.000
 825  F47   C45  F46  104.69  3.000
 825  P48   C45  C39  120.85  3.000
 825  F47   C45  C39  107.19  3.000
 825  F46   C45  C39  107.19  3.000
 825  O51   P48  O50  114.93  3.000
 825  O51   P48  O49  115.22  3.000
 825  O50   P48  O49  114.95  3.000
 825  O49   P48  C45  103.84  3.000
 825  O51   P48  C45  103.57  3.000
 825  O50   P48  C45  101.84  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
 825  CONST_01  C60  C59  C58  C55     0.00   0.0  0
 825  CONST_02  C60  C61  C62  C55     0.00   0.0  0
 825  CONST_03  C59  C58  C55  C62     0.00   0.0  0
 825  CONST_04  C59  C60  C61  C62     0.00   0.0  0
 825  CONST_05  C58  C55  C62  C61     0.00   0.0  0
 825  CONST_06  C58  C59  C60  C61     0.00   0.0  0
 825  CONST_07  C1   C6   C5   C4      0.00   0.0  0
 825  CONST_08  C1   C2   C3   C4      0.00   0.0  0
 825  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 825  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 825  CONST_11  C5   C4   C3   C2      0.00   0.0  0
 825  CONST_12  C5   C6   C1   C2      0.00   0.0  0
 825  CONST_13  C39  C38  C37  C36     0.00   0.0  0
 825  CONST_14  C39  C40  C35  C36     0.00   0.0  0
 825  CONST_15  C40  C35  C36  C37     0.00   0.0  0
 825  CONST_16  C40  C39  C38  C37     0.00   0.0  0
 825  CONST_17  C35  C36  C37  C38     0.00   0.0  0
 825  CONST_18  C35  C40  C39  C38     0.00   0.0  0
 825  CONST_19  C59  C58  C55  C56   180.00   0.0  0
 825  CONST_20  C61  C62  C55  C56   180.00   0.0  0
 825  CONST_21  C6   C5   C4   C20   180.00   0.0  0
 825  CONST_22  C2   C3   C4   C20   180.00   0.0  0
 825  CONST_23  C38  C37  C36  C44   180.00   0.0  0
 825  CONST_24  C40  C35  C36  C44   180.00   0.0  0
 825  CONST_25  BR1  C38  C37  C36   180.00   0.0  0
 825  CONST_26  C45  C39  C38  C37   180.00   0.0  0
 825  CONST_27  C40  C39  C38  BR1   180.00   0.0  0
 825  CONST_28  C45  C39  C40  C35   180.00   0.0  0
 825  CONST_29  H59  C59  C58  C55   180.00   0.0  0
 825  CONST_30  H61  C61  C62  C55   180.00   0.0  0
 825  CONST_31  H58  C58  C55  C62   180.00   0.0  0
 825  CONST_32  H60  C60  C61  C62   180.00   0.0  0
 825  CONST_33  H62  C62  C61  C60   180.00   0.0  0
 825  CONST_34  H6   C6   C5   C4    180.00   0.0  0
 825  CONST_35  H2   C2   C3   C4    180.00   0.0  0
 825  CONST_36  H5   C5   C4   C3    180.00   0.0  0
 825  CONST_37  H1   C1   C2   C3    180.00   0.0  0
 825  CONST_38  H3   C3   C4   C5    180.00   0.0  0
 825  CONST_39  H40  C40  C35  C36   180.00   0.0  0
 825  CONST_40  H35  C35  C36  C37   180.00   0.0  0
 825  CONST_41  H37  C37  C38  C39   180.00   0.0  0
 825  Var_01    C58  C55  C56  O57  -166.45  30.0  2
 825  Var_02    C37  C36  C44  C20   -84.84  30.0  2
 825  Var_03    F46  C45  C39  C38   -57.56  30.0  2
 825  Var_04    O50  P48  C45  C39  -179.39  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
 825  chir_01  C20  C56  C4  C44  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
 825  plan-1  C56  0.020
 825  plan-1  C55  0.020
 825  plan-1  C62  0.020
 825  plan-1  C61  0.020
 825  plan-1  C60  0.020
 825  plan-1  C59  0.020
 825  plan-1  C58  0.020
 825  plan-1  H62  0.020
 825  plan-1  H61  0.020
 825  plan-1  H60  0.020
 825  plan-1  H59  0.020
 825  plan-1  H58  0.020
 825  plan-2  C20  0.020
 825  plan-2  C4   0.020
 825  plan-2  C3   0.020
 825  plan-2  C2   0.020
 825  plan-2  C5   0.020
 825  plan-2  C6   0.020
 825  plan-2  C1   0.020
 825  plan-2  H3   0.020
 825  plan-2  H2   0.020
 825  plan-2  H5   0.020
 825  plan-2  H6   0.020
 825  plan-2  H1   0.020
 825  plan-3  C44  0.020
 825  plan-3  C36  0.020
 825  plan-3  C37  0.020
 825  plan-3  C38  0.020
 825  plan-3  BR1  0.020
 825  plan-3  C39  0.020
 825  plan-3  C40  0.020
 825  plan-3  C35  0.020
 825  plan-3  C45  0.020
 825  plan-3  H37  0.020
 825  plan-3  H40  0.020
 825  plan-3  H35  0.020
 825  plan-4  O57  0.020
 825  plan-4  C56  0.020
 825  plan-4  C55  0.020
 825  plan-4  C20  0.020

