# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 02:24:17 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=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
 C0A  C0A  3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide  ligand  41  25  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C0A
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
 C0A  C01  C   CH3   0  -0.515   6.3396  -2.6294  -1.2813
 C0A  N02  N   NH1   0  -0.618   5.0459  -2.1740  -0.8243
 C0A  C03  C   C     0   0.555   4.6505  -0.9056  -0.9400
 C0A  O04  O   O     0  -0.484   5.3468  -0.0155  -1.4061
 C0A  C05  C   CH1   0  -0.236   3.2175  -0.6240  -0.4837
 C0A  C06  C   CH2   0  -0.526   2.2634  -0.7953  -1.6785
 C0A  C07  C   CR6   0   0.163   0.8332  -0.6597  -1.2517
 C0A  C08  C   CR16  0  -0.290   0.1382  -1.7490  -0.7496
 C0A  C09  C   CR16  0  -0.348  -1.1695  -1.6140  -0.3169
 C0A  C10  C   CR6   0   0.061  -1.8352  -0.3936  -0.3692
 C0A  C11  C   CT    0   0.467  -3.2524  -0.2479   0.1120
 C0A  F12  F   F     0  -0.342  -3.3135   0.7412   1.0525
 C0A  F13  F   F     0  -0.338  -4.0522   0.1444  -0.9206
 C0A  P14  P   P     0   1.341  -4.1856  -1.6423   0.9321
 C0A  O15  O   OH1   0  -0.730  -3.3227  -2.0655   2.2046
 C0A  O16  O   O     0  -0.674  -5.5311  -1.1943   1.3353
 C0A  O17  O   OH1   0  -0.735  -4.0751  -2.7782  -0.1775
 C0A  C18  C   CR6   0  -0.118  -1.1297   0.6977  -0.8923
 C0A  BR1  BR  BR    0  -0.014  -1.8985   2.4145  -1.0759
 C0A  C20  C   CR16  0  -0.258   0.1811   0.5662  -1.3202
 C0A  N21  N   NC1   0  -0.716   3.0905   0.7187   0.0437
 C0A  S22  S   S     0   1.344   3.2294   0.9991   1.6612
 C0A  C23  C   CH3   0  -0.802   4.9069   0.6156   2.1136
 C0A  O24  O   OS    0  -0.667   3.0218   2.4269   1.8392
 C0A  O25  O   OS    0  -0.664   2.3560   0.0544   2.3391
 C0A  H1   H   HCH3  0   0.244   7.1493  -2.1257  -0.7537
 C0A  H2   H   HCH3  0   0.257   6.4147  -3.6953  -1.0896
 C0A  H3   H   HCH3  0   0.245   6.4663  -2.4610  -2.3506
 C0A  H4   H   HNH1  0   0.409   4.4262  -2.8467  -0.4040
 C0A  H5   H   HCH1  0   0.300   2.9230  -1.3332   0.2939
 C0A  H6   H   HCH2  0   0.283   2.5096  -0.0549  -2.4424
 C0A  H7   H   HCH2  0   0.287   2.4269  -1.7805  -2.1194
 C0A  H8   H   HCR6  0   0.272   0.6128  -2.7206  -0.6958
 C0A  H9   H   HCR6  0   0.256  -1.6622  -2.5080   0.0325
 C0A  H10  H   HOH1  0   0.498  -2.5271  -2.5969   2.0716
 C0A  H11  H   HOH1  0   0.512  -4.6558  -3.5438  -0.0514
 C0A  H12  H   HCR6  0   0.280   0.7065   1.4227  -1.7215
 C0A  H13  H   HNC1  0   0.411   3.5554   1.4271  -0.5168
 C0A  H14  H   HCH3  0   0.295   5.5856   1.2419   1.5397
 C0A  H15  H   HCH3  0   0.311   5.0215   0.8156   3.1776
 C0A  H16  H   HCH3  0   0.282   5.1065  -0.4365   1.9194

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
 C0A  C01  N02  single    1.446  0.020  1.446
 C0A  N02  C03  single    1.334  0.020  1.334
 C0A  C23  S22  single    1.779  0.020  1.779
 C0A  O25  S22  double    1.454  0.020  1.454
 C0A  N21  S22  single    1.648  0.020  1.648
 C0A  N21  C05  single    1.448  0.020  1.448
 C0A  C03  C05  single    1.530  0.020  1.530
 C0A  C03  O04  double    1.222  0.020  1.222
 C0A  S22  O24  double    1.454  0.020  1.454
 C0A  C06  C05  single    1.539  0.020  1.539
 C0A  C06  C07  single    1.499  0.020  1.499
 C0A  C08  C09  aromatic  1.384  0.020  1.384
 C0A  C08  C07  aromatic  1.386  0.020  1.386
 C0A  C09  C10  aromatic  1.391  0.020  1.391
 C0A  C07  C20  aromatic  1.390  0.020  1.390
 C0A  F13  C11  single    1.364  0.020  1.364
 C0A  O16  P14  double    1.474  0.020  1.474
 C0A  C20  C18  aromatic  1.385  0.020  1.385
 C0A  C10  C18  aromatic  1.401  0.020  1.401
 C0A  C10  C11  single    1.504  0.020  1.504
 C0A  C18  BR1  single    1.890  0.020  1.890
 C0A  C11  P14  single    1.868  0.020  1.868
 C0A  C11  F12  single    1.366  0.020  1.366
 C0A  P14  O15  single    1.595  0.020  1.595
 C0A  P14  O17  single    1.592  0.020  1.592
 C0A  C01  H1   single    0.970  0.020  1.090
 C0A  C01  H2   single    0.970  0.020  1.090
 C0A  C01  H3   single    0.970  0.020  1.090
 C0A  N02  H4   single    0.860  0.020  1.020
 C0A  C05  H5   single    0.970  0.020  1.090
 C0A  C06  H6   single    0.970  0.020  1.090
 C0A  C06  H7   single    0.970  0.020  1.090
 C0A  C08  H8   single    0.930  0.020  1.080
 C0A  C09  H9   single    0.930  0.020  1.080
 C0A  O15  H10  single    0.850  0.020  0.980
 C0A  O17  H11  single    0.850  0.020  0.980
 C0A  C20  H12  single    0.930  0.020  1.080
 C0A  N21  H13  single    0.890  0.020  1.040
 C0A  C23  H14  single    0.970  0.020  1.090
 C0A  C23  H15  single    0.970  0.020  1.090
 C0A  C23  H16  single    0.970  0.020  1.090

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
 C0A  H3   C01  H2   108.48  3.000
 C0A  H3   C01  H1   108.49  3.000
 C0A  H2   C01  H1   108.47  3.000
 C0A  H3   C01  N02  111.44  3.000
 C0A  H2   C01  N02  108.39  3.000
 C0A  H1   C01  N02  111.48  3.000
 C0A  H4   N02  C03  119.29  3.000
 C0A  H4   N02  C01  118.19  3.000
 C0A  C03  N02  C01  122.52  3.000
 C0A  C05  C03  O04  120.87  3.000
 C0A  O04  C03  N02  123.83  3.000
 C0A  C05  C03  N02  115.27  3.000
 C0A  H5   C05  N21  108.60  3.000
 C0A  H5   C05  C06  108.25  3.000
 C0A  N21  C05  C06  109.37  3.000
 C0A  H5   C05  C03  110.19  3.000
 C0A  C06  C05  C03  109.19  3.000
 C0A  N21  C05  C03  111.18  3.000
 C0A  H7   C06  H6   107.19  3.000
 C0A  H7   C06  C07  109.86  3.000
 C0A  H6   C06  C07  110.67  3.000
 C0A  H7   C06  C05  108.74  3.000
 C0A  H6   C06  C05  109.15  3.000
 C0A  C07  C06  C05  111.14  3.000
 C0A  C20  C07  C08  118.40  3.000
 C0A  C20  C07  C06  120.89  3.000
 C0A  C08  C07  C06  120.69  3.000
 C0A  H8   C08  C09  119.09  3.000
 C0A  H8   C08  C07  120.23  3.000
 C0A  C09  C08  C07  120.68  3.000
 C0A  H9   C09  C10  121.37  3.000
 C0A  H9   C09  C08  116.86  3.000
 C0A  C10  C09  C08  121.73  3.000
 C0A  C18  C10  C11  121.24  3.000
 C0A  C11  C10  C09  121.60  3.000
 C0A  C18  C10  C09  117.16  3.000
 C0A  P14  C11  F13  104.73  3.000
 C0A  P14  C11  F12  102.47  3.000
 C0A  F13  C11  F12  106.67  3.000
 C0A  F12  C11  C10  109.42  3.000
 C0A  P14  C11  C10  122.62  3.000
 C0A  F13  C11  C10  109.77  3.000
 C0A  O17  P14  O16  118.09  3.000
 C0A  O17  P14  O15  109.23  3.000
 C0A  O16  P14  O15  110.87  3.000
 C0A  O17  P14  C11  101.07  3.000
 C0A  O15  P14  C11  106.15  3.000
 C0A  O16  P14  C11  110.44  3.000
 C0A  H10  O15  P14  118.80  3.000
 C0A  H11  O17  P14  115.56  3.000
 C0A  C20  C18  BR1  116.18  3.000
 C0A  BR1  C18  C10  122.62  3.000
 C0A  C20  C18  C10  121.20  3.000
 C0A  H12  C20  C18  119.93  3.000
 C0A  H12  C20  C07  119.24  3.000
 C0A  C18  C20  C07  120.82  3.000
 C0A  H13  N21  S22  112.61  3.000
 C0A  H13  N21  C05  113.92  3.000
 C0A  S22  N21  C05  120.53  3.000
 C0A  O25  S22  O24  119.68  3.000
 C0A  O24  S22  C23  108.37  3.000
 C0A  O25  S22  C23  107.92  3.000
 C0A  O24  S22  N21  105.98  3.000
 C0A  O25  S22  N21  107.25  3.000
 C0A  C23  S22  N21  107.00  3.000
 C0A  H16  C23  H15  109.43  3.000
 C0A  H16  C23  H14  110.37  3.000
 C0A  H15  C23  H14  110.14  3.000
 C0A  H16  C23  S22  109.63  3.000
 C0A  H15  C23  S22  107.95  3.000
 C0A  H14  C23  S22  109.28  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
 C0A  CONST_01  C10  C09  C08  C07     0.00   0.0  0
 C0A  CONST_02  C10  C18  C20  C07     0.00   0.0  0
 C0A  CONST_03  C18  C10  C09  C08     0.00   0.0  0
 C0A  CONST_04  C18  C20  C07  C08     0.00   0.0  0
 C0A  CONST_05  C20  C07  C08  C09     0.00   0.0  0
 C0A  CONST_06  C20  C18  C10  C09     0.00   0.0  0
 C0A  CONST_07  C09  C08  C07  C06   180.00   0.0  0
 C0A  CONST_08  C18  C20  C07  C06   180.00   0.0  0
 C0A  CONST_09  BR1  C18  C20  C07   180.00   0.0  0
 C0A  CONST_10  C11  C10  C09  C08   180.00   0.0  0
 C0A  CONST_11  BR1  C18  C10  C09   180.00   0.0  0
 C0A  CONST_12  C20  C18  C10  C11   180.00   0.0  0
 C0A  CONST_13  H9   C09  C08  C07   180.00   0.0  0
 C0A  CONST_14  H12  C20  C07  C08   180.00   0.0  0
 C0A  CONST_15  H8   C08  C09  C10   180.00   0.0  0
 C0A  CONST_16  C05  C03  N02  C01   180.00   0.0  0
 C0A  CONST_17  O04  C03  N02  C01     0.00   0.0  0
 C0A  CONST_18  H4   N02  C03  O04   180.00   0.0  0
 C0A  Var_01    C08  C07  C06  C05   -85.21  30.0  2
 C0A  Var_02    F13  C11  C10  C09  -118.64  30.0  2
 C0A  Var_03    O16  P14  C11  C10   178.11  30.0  3
 C0A  Var_04    C23  S22  N21  C05    65.74  30.0  3
 C0A  Var_05    H1   C01  N02  C03    61.52  30.0  3
 C0A  Var_06    H14  C23  S22  N21    59.06  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
 C0A  chir_01  C05  N21  C03  C06  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
 C0A  plan-1  C06  0.020
 C0A  plan-1  C07  0.020
 C0A  plan-1  C08  0.020
 C0A  plan-1  C09  0.020
 C0A  plan-1  C10  0.020
 C0A  plan-1  C11  0.020
 C0A  plan-1  C18  0.020
 C0A  plan-1  BR1  0.020
 C0A  plan-1  C20  0.020
 C0A  plan-1  H8   0.020
 C0A  plan-1  H9   0.020
 C0A  plan-1  H12  0.020
 C0A  plan-2  C01  0.020
 C0A  plan-2  N02  0.020
 C0A  plan-2  C03  0.020
 C0A  plan-2  O04  0.020
 C0A  plan-2  C05  0.020
 C0A  plan-2  H4   0.020

