# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 21:59:49 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [2-(4-methylphenoxy)ethyl]phosphinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(OCC[PH]([O-])=O)cc1
#
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
 4BR  4BR  '[2-(4-methylphenoxy)ethyl]phosphinate'  ligand  25  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4BR
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
 4BR  CA1   C  CR16   0  -0.337   0.7048  -0.5539   1.7751
 4BR  CB1   C  CR16   0  -0.284   0.8840  -0.3653   0.4160
 4BR  CG1   C  CR6    0   0.071   1.9574  -0.9381  -0.2663
 4BR  CD    C  CR16   0  -0.283   2.8414  -1.7151   0.4732
 4BR  CG2   C  CR16   0  -0.371   2.6800  -1.9189   1.8393
 4BR  CB2   C  CR6    0   0.372   1.6047  -1.3330   2.5034
 4BR  O     O  O2     0  -0.474   1.3574  -1.4619   3.8215
 4BR  CZ2   C  CH2    0  -0.182   2.2205  -2.2718   4.6051
 4BR  CA2   C  CH2    0  -0.743   1.7018  -2.2763   6.0242
 4BR  P     P  P      0   0.964   0.0204  -2.9947   6.2300
 4BR  OP1   O  OP    -1  -0.821  -0.0831  -4.2461   5.3848
 4BR  OP2   O  O      0  -0.824  -0.2815  -3.0608   7.7126
 4BR  CH2   C  CH3    0  -0.721   2.1626  -0.7073  -1.7363
 4BR  HA1   H  HCR6   0   0.256  -0.1385  -0.1017   2.2826
 4BR  HB1   H  HCR6   0   0.246   0.1670   0.2404  -0.1264
 4BR  HD    H  HCR6   0   0.248   3.6851  -2.1816  -0.0226
 4BR  HG2   H  HCR6   0   0.275   3.3986  -2.5354   2.3623
 4BR  HZ21  H  HCH2   0   0.219   2.2437  -3.2935   4.2120
 4BR  HZ22  H  HCH2   0   0.227   3.2432  -1.8784   4.5679
 4BR  HA21  H  HCH2   0   0.253   2.3803  -2.8852   6.6294
 4BR  HA22  H  HCH2   0   0.244   1.7275  -1.2692   6.4499
 4BR  HH21  H  HCH3   0   0.240   2.5157  -1.6082  -2.2388
 4BR  HH22  H  HCH3   0   0.240   1.2393  -0.3950  -2.2236
 4BR  HH23  H  HCH3   0   0.243   2.9048   0.0732  -1.9177
 4BR  HP1   H  H      0  -0.057  -0.8043  -1.9788   5.6499

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
 4BR  CA1  CB1   aromatic  1.384  0.020  1.384
 4BR  CA1  CB2   aromatic  1.395  0.020  1.395
 4BR  CA1  HA1   single    0.929  0.020  1.085
 4BR  CB1  CG1   aromatic  1.395  0.020  1.395
 4BR  CB1  HB1   single    0.929  0.020  1.085
 4BR  CG1  CD    aromatic  1.390  0.020  1.390
 4BR  CG1  CH2   single    1.502  0.020  1.502
 4BR  CD   CG2   aromatic  1.391  0.020  1.391
 4BR  CD   HD    single    0.929  0.020  1.085
 4BR  CG2  CB2   aromatic  1.393  0.020  1.393
 4BR  CG2  HG2   single    0.929  0.020  1.085
 4BR  CB2  O     single    1.347  0.020  1.347
 4BR  O    CZ2   single    1.419  0.020  1.419
 4BR  CZ2  CA2   single    1.511  0.020  1.511
 4BR  CZ2  HZ21  single    0.939  0.020  1.096
 4BR  CZ2  HZ22  single    0.939  0.020  1.096
 4BR  CA2  P     single    1.840  0.020  1.840
 4BR  CA2  HA21  single    0.939  0.020  1.096
 4BR  CA2  HA22  single    0.939  0.020  1.096
 4BR  P    OP1   deloc     1.514  0.020  1.514
 4BR  P    OP2   deloc     1.515  0.020  1.515
 4BR  CH2  HH21  single    0.939  0.020  1.096
 4BR  CH2  HH22  single    0.939  0.020  1.096
 4BR  CH2  HH23  single    0.939  0.020  1.096
 4BR  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
 4BR  HA1   CA1  CB2   119.38  3.000
 4BR  HA1   CA1  CB1   120.27  3.000
 4BR  CB2   CA1  CB1   120.35  3.000
 4BR  HB1   CB1  CG1   119.58  3.000
 4BR  HB1   CB1  CA1   118.81  3.000
 4BR  CG1   CB1  CA1   121.60  3.000
 4BR  CH2   CG1  CD    121.31  3.000
 4BR  CH2   CG1  CB1   121.38  3.000
 4BR  CD    CG1  CB1   117.30  3.000
 4BR  HD    CD   CG2   118.46  3.000
 4BR  HD    CD   CG1   119.49  3.000
 4BR  CG2   CD   CG1   122.06  3.000
 4BR  HG2   CG2  CB2   121.47  3.000
 4BR  HG2   CG2  CD    118.78  3.000
 4BR  CB2   CG2  CD    119.75  3.000
 4BR  O     CB2  CG2   124.60  3.000
 4BR  O     CB2  CA1   116.47  3.000
 4BR  CG2   CB2  CA1   118.93  3.000
 4BR  CZ2   O    CB2   118.89  3.000
 4BR  HZ22  CZ2  HZ21  107.62  3.000
 4BR  HZ22  CZ2  CA2   110.68  3.000
 4BR  HZ21  CZ2  CA2   109.98  3.000
 4BR  HZ22  CZ2  O     110.10  3.000
 4BR  HZ21  CZ2  O     110.31  3.000
 4BR  CA2   CZ2  O     108.15  3.000
 4BR  HA22  CA2  HA21  106.41  3.000
 4BR  HA22  CA2  P     109.72  3.000
 4BR  HA21  CA2  P     106.71  3.000
 4BR  HA22  CA2  CZ2   110.78  3.000
 4BR  HA21  CA2  CZ2   107.96  3.000
 4BR  P     CA2  CZ2   114.83  3.000
 4BR  HP1   P    OP2   108.23  3.000
 4BR  HP1   P    OP1   108.73  3.000
 4BR  OP2   P    OP1   119.79  3.000
 4BR  HP1   P    CA2   101.78  3.000
 4BR  OP2   P    CA2   107.98  3.000
 4BR  OP1   P    CA2   108.83  3.000
 4BR  HH23  CH2  HH22  107.25  3.000
 4BR  HH23  CH2  HH21  107.09  3.000
 4BR  HH22  CH2  HH21  107.76  3.000
 4BR  HH23  CH2  CG1   111.42  3.000
 4BR  HH22  CH2  CG1   111.46  3.000
 4BR  HH21  CH2  CG1   111.62  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
 4BR  CONST_01  CD    CG1  CB1  CA1     0.00   0.0  0
 4BR  CONST_02  CD    CG2  CB2  CA1     0.00   0.0  0
 4BR  CONST_03  CG2   CB2  CA1  CB1     0.00   0.0  0
 4BR  CONST_04  CG2   CD   CG1  CB1     0.00   0.0  0
 4BR  CONST_05  CB2   CA1  CB1  CG1     0.00   0.0  0
 4BR  CONST_06  CB2   CG2  CD   CG1     0.00   0.0  0
 4BR  CONST_07  CH2   CG1  CB1  CA1   180.00   0.0  0
 4BR  CONST_08  O     CB2  CA1  CB1   180.00   0.0  0
 4BR  CONST_09  O     CB2  CG2  CD    180.00   0.0  0
 4BR  CONST_10  CH2   CG1  CD   CG2   180.00   0.0  0
 4BR  CONST_11  HG2   CG2  CB2  CA1   180.00   0.0  0
 4BR  CONST_12  HD    CD   CG1  CB1   180.00   0.0  0
 4BR  CONST_13  HA1   CA1  CB1  CG1   180.00   0.0  0
 4BR  CONST_14  HB1   CB1  CG1  CD    180.00   0.0  0
 4BR  Var_01    HH21  CH2  CG1  CB1  -141.61  30.0  2
 4BR  Var_02    CA2   CZ2  O    CB2  -178.45  30.0  3
 4BR  Var_03    P     CA2  CZ2  O      62.22  30.0  3
 4BR  Var_04    OP1   P    CA2  CZ2    42.43  30.0  3

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
 4BR  plan-1  CA1  0.020
 4BR  plan-1  CB1  0.020
 4BR  plan-1  CG1  0.020
 4BR  plan-1  CD   0.020
 4BR  plan-1  CG2  0.020
 4BR  plan-1  CB2  0.020
 4BR  plan-1  O    0.020
 4BR  plan-1  CH2  0.020
 4BR  plan-1  HA1  0.020
 4BR  plan-1  HB1  0.020
 4BR  plan-1  HD   0.020
 4BR  plan-1  HG2  0.020

