# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:39:27 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: {[(2S)-6-methyl-3,4-dihydro-2H-chromen-2-yl]methyl}phosphinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2O[C@@H](CCc2c1)C[PH]([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
 BR3  BR3  {[(2S)-6-methyl-3,4-dihydro-2H-chromen-2-yl]methyl}phosphinate  ligand  29  15  .  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_BR3
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
 BR3  CA1   C  CR16   0  -0.345  -1.9633  -0.5631  0.7083
 BR3  CB2   C  CR6    0   0.351  -3.1175  -0.1320  1.3561
 BR3  O     O  O2     0  -0.489  -4.1282  -1.0228  1.4693
 BR3  CZ2   C  CH1    0   0.050  -5.1956  -0.7159  2.3695
 BR3  CA2   C  CH2    0  -0.751  -6.3062  -1.7054  2.0932
 BR3  P     P  P      0   0.970  -5.8518  -3.4779  2.2853
 BR3  OP1   O  OP    -1  -0.820  -5.0272  -3.6409  3.5441
 BR3  OP2   O  O      0  -0.823  -7.1097  -4.3007  2.1001
 BR3  CZ3   C  CH2    0  -0.464  -5.6215   0.7327  2.2074
 BR3  CE3   C  CH2    0  -0.484  -4.4514   1.6540  2.5213
 BR3  CG2   C  CR6    0   0.010  -3.2003   1.1775  1.8351
 BR3  CD    C  CR16   0  -0.350  -2.1107   2.0211  1.6464
 BR3  CG1   C  CR6    0   0.089  -0.9462   1.6129  1.0039
 BR3  CB1   C  CR16   0  -0.309  -0.8947   0.3021  0.5359
 BR3  CH2   C  CH3    0  -0.725   0.2045   2.5612  0.8193
 BR3  HA1   H  HCR6   0   0.252  -1.9094  -1.5800  0.3374
 BR3  HZ2   H  HCH1   0   0.219  -4.8326  -0.8668  3.3951
 BR3  HA21  H  HCH2   0   0.240  -6.7233  -1.5419  1.0944
 BR3  HA22  H  HCH2   0   0.251  -7.1168  -1.5168  2.8039
 BR3  HZ31  H  HCH2   0   0.246  -6.4590   0.9390  2.8757
 BR3  HZ32  H  HCH2   0   0.234  -5.9773   0.8957  1.1854
 BR3  HE31  H  HCH2   0   0.248  -4.2902   1.6835  3.6032
 BR3  HE32  H  HCH2   0   0.253  -4.6740   2.6788  2.2173
 BR3  HD    H  HCR6   0   0.239  -2.1838   3.0413  2.0117
 BR3  HB1   H  HCR6   0   0.244  -0.0057  -0.0544  0.0289
 BR3  HH21  H  HCH3   0   0.241   0.5994   2.9037  1.7773
 BR3  HH22  H  HCH3   0   0.240   1.0234   2.0930  0.2741
 BR3  HH23  H  HCH3   0   0.241  -0.0961   3.4502  0.2622
 BR3  HP1   H  H      0  -0.056  -5.0095  -3.6927  1.1488

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
 BR3  CA1  CB2   aromatic  1.392  0.020  1.392
 BR3  CA1  CB1   aromatic  1.386  0.020  1.386
 BR3  CA1  HA1   single    0.929  0.020  1.085
 BR3  CB2  O     single    1.352  0.020  1.352
 BR3  CB2  CG2   aromatic  1.397  0.020  1.397
 BR3  O    CZ2   single    1.430  0.020  1.430
 BR3  CZ2  CA2   single    1.513  0.020  1.513
 BR3  CZ2  CZ3   single    1.519  0.020  1.519
 BR3  CZ2  HZ2   single    0.939  0.020  1.096
 BR3  CA2  P     single    1.840  0.020  1.840
 BR3  CA2  HA21  single    0.939  0.020  1.096
 BR3  CA2  HA22  single    0.939  0.020  1.096
 BR3  P    OP1   deloc     1.514  0.020  1.514
 BR3  P    OP2   deloc     1.515  0.020  1.515
 BR3  CZ3  CE3   single    1.522  0.020  1.522
 BR3  CZ3  HZ31  single    0.939  0.020  1.096
 BR3  CZ3  HZ32  single    0.939  0.020  1.096
 BR3  CE3  CG2   single    1.504  0.020  1.504
 BR3  CE3  HE31  single    0.939  0.020  1.096
 BR3  CE3  HE32  single    0.939  0.020  1.096
 BR3  CG2  CD    aromatic  1.391  0.020  1.391
 BR3  CD   CG1   aromatic  1.391  0.020  1.391
 BR3  CD   HD    single    0.929  0.020  1.085
 BR3  CG1  CB1   aromatic  1.393  0.020  1.393
 BR3  CG1  CH2   single    1.502  0.020  1.502
 BR3  CB1  HB1   single    0.929  0.020  1.085
 BR3  CH2  HH21  single    0.939  0.020  1.096
 BR3  CH2  HH22  single    0.939  0.020  1.096
 BR3  CH2  HH23  single    0.939  0.020  1.096
 BR3  HP1  P     single    1.209  0.020  1.412

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
 BR3  HA1   CA1  CB1   120.33  3.000
 BR3  HA1   CA1  CB2   119.41  3.000
 BR3  CB1   CA1  CB2   120.26  3.000
 BR3  CG2   CB2  O     123.00  3.000
 BR3  CG2   CB2  CA1   119.94  3.000
 BR3  O     CB2  CA1   117.05  3.000
 BR3  CZ2   O    CB2   118.00  3.000
 BR3  HZ2   CZ2  CZ3   108.87  3.000
 BR3  HZ2   CZ2  CA2   108.86  3.000
 BR3  CZ3   CZ2  CA2   113.49  3.000
 BR3  HZ2   CZ2  O     108.16  3.000
 BR3  CZ3   CZ2  O     110.29  3.000
 BR3  CA2   CZ2  O     107.02  3.000
 BR3  HA22  CA2  HA21  106.53  3.000
 BR3  HA22  CA2  P     106.33  3.000
 BR3  HA21  CA2  P     109.47  3.000
 BR3  HA22  CA2  CZ2   108.21  3.000
 BR3  HA21  CA2  CZ2   110.40  3.000
 BR3  P     CA2  CZ2   115.45  3.000
 BR3  HP1   P    OP2   108.07  3.000
 BR3  HP1   P    OP1   108.89  3.000
 BR3  OP2   P    OP1   119.71  3.000
 BR3  HP1   P    CA2   101.95  3.000
 BR3  OP2   P    CA2   107.79  3.000
 BR3  OP1   P    CA2   108.97  3.000
 BR3  HZ32  CZ3  HZ31  107.11  3.000
 BR3  HZ32  CZ3  CE3   110.64  3.000
 BR3  HZ31  CZ3  CE3   110.45  3.000
 BR3  HZ32  CZ3  CZ2   109.45  3.000
 BR3  HZ31  CZ3  CZ2   109.28  3.000
 BR3  CE3   CZ3  CZ2   109.86  3.000
 BR3  HE32  CE3  HE31  106.26  3.000
 BR3  HE32  CE3  CG2   109.87  3.000
 BR3  HE31  CE3  CG2   109.70  3.000
 BR3  HE32  CE3  CZ3   110.73  3.000
 BR3  HE31  CE3  CZ3   109.48  3.000
 BR3  CG2   CE3  CZ3   110.70  3.000
 BR3  CD    CG2  CE3   121.42  3.000
 BR3  CD    CG2  CB2   118.40  3.000
 BR3  CE3   CG2  CB2   120.18  3.000
 BR3  HD    CD   CG1   119.16  3.000
 BR3  HD    CD   CG2   118.13  3.000
 BR3  CG1   CD   CG2   122.71  3.000
 BR3  CH2   CG1  CB1   121.63  3.000
 BR3  CH2   CG1  CD    120.83  3.000
 BR3  CB1   CG1  CD    117.53  3.000
 BR3  HB1   CB1  CG1   119.81  3.000
 BR3  HB1   CB1  CA1   119.04  3.000
 BR3  CG1   CB1  CA1   121.15  3.000
 BR3  HH23  CH2  HH22  107.55  3.000
 BR3  HH23  CH2  HH21  106.99  3.000
 BR3  HH22  CH2  HH21  107.59  3.000
 BR3  HH23  CH2  CG1   111.46  3.000
 BR3  HH22  CH2  CG1   111.46  3.000
 BR3  HH21  CH2  CG1   111.56  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
 BR3  CONST_01  CD    CG2  CB2  CA1    0.00   0.0  0
 BR3  CONST_02  CD    CG1  CB1  CA1    0.00   0.0  0
 BR3  CONST_03  CG1   CB1  CA1  CB2    0.00   0.0  0
 BR3  CONST_04  CG1   CD   CG2  CB2    0.00   0.0  0
 BR3  CONST_05  CB1   CA1  CB2  CG2    0.00   0.0  0
 BR3  CONST_06  CB1   CG1  CD   CG2    0.00   0.0  0
 BR3  CONST_07  CH2   CG1  CB1  CA1  180.00   0.0  0
 BR3  CONST_08  CH2   CG1  CD   CG2  180.00   0.0  0
 BR3  CONST_09  HB1   CB1  CA1  CB2  180.00   0.0  0
 BR3  CONST_10  HD    CD   CG2  CB2  180.00   0.0  0
 BR3  CONST_11  HA1   CA1  CB2  O      0.00   0.0  0
 BR3  Var_01    CZ3   CE3  CG2  CB2  -17.71  30.0  1
 BR3  Var_02    CG2   CB2  O    CZ2  -14.45  30.0  1
 BR3  Var_03    CG2   CE3  CZ3  CZ2   46.39  30.0  1
 BR3  Var_04    HH21  CH2  CG1  CD    61.36  30.0  2
 BR3  Var_05    OP1   P    CA2  CZ2   43.34  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
 BR3  chir_01  CZ2  O  CA2  CZ3  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
 BR3  plan-1  CA1  0.020
 BR3  plan-1  CB2  0.020
 BR3  plan-1  O    0.020
 BR3  plan-1  CE3  0.020
 BR3  plan-1  CG2  0.020
 BR3  plan-1  CD   0.020
 BR3  plan-1  CG1  0.020
 BR3  plan-1  CB1  0.020
 BR3  plan-1  CH2  0.020
 BR3  plan-1  HA1  0.020
 BR3  plan-1  HD   0.020
 BR3  plan-1  HB1  0.020

