# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:24:11 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: (2-ethoxyethyl)phosphinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCC[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
 BR5  BR5  (2-ethoxyethyl)phosphinate  ligand  18  8  .  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_BR5
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
 BR5  CA1   C  CH3    0  -0.688  2.3438   2.3385   2.2307
 BR5  CB2   C  CH2    0  -0.136  1.3967   1.2333   1.8194
 BR5  O     O  O2     0  -0.485  1.8519   0.6544   0.6209
 BR5  CZ2   C  CH2    0  -0.135  1.0261  -0.3903   0.1643
 BR5  CA2   C  CH2    0  -0.746  1.5865  -0.9366  -1.1312
 BR5  P     P  P      0   0.962  1.6233   0.2628  -2.5228
 BR5  OP1   O  OP    -1  -0.827  2.1795  -0.4439  -3.7423
 BR5  OP2   O  O      0  -0.824  0.2795   0.9555  -2.6065
 BR5  HA11  H  HCH3   0   0.228  2.0015   2.7939   3.1598
 BR5  HA12  H  HCH3   0   0.227  3.3515   1.9561   2.3975
 BR5  HA13  H  HCH3   0   0.227  2.3950   3.1215   1.4733
 BR5  HB21  H  HCH2   0   0.193  0.3813   1.6350   1.6929
 BR5  HB22  H  HCH2   0   0.191  1.3361   0.4763   2.6145
 BR5  HZ21  H  HCH2   0   0.200  0.9648  -1.1866   0.9209
 BR5  HZ22  H  HCH2   0   0.192  0.0008  -0.0296   0.0020
 BR5  HA21  H  HCH2   0   0.236  2.5889  -1.3467  -0.9753
 BR5  HA22  H  HCH2   0   0.245  0.9596  -1.7732  -1.4567
 BR5  HP1   H  H      0  -0.059  2.5997   1.2085  -2.0751

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
 BR5  CA1  CB2   single  1.512  0.020  1.512
 BR5  CA1  HA11  single  0.939  0.020  1.096
 BR5  CA1  HA12  single  0.939  0.020  1.096
 BR5  CA1  HA13  single  0.939  0.020  1.096
 BR5  CB2  O     single  1.407  0.020  1.407
 BR5  CB2  HB21  single  0.939  0.020  1.096
 BR5  CB2  HB22  single  0.939  0.020  1.096
 BR5  O    CZ2   single  1.408  0.020  1.408
 BR5  CZ2  CA2   single  1.514  0.020  1.514
 BR5  CZ2  HZ21  single  0.939  0.020  1.096
 BR5  CZ2  HZ22  single  0.939  0.020  1.096
 BR5  CA2  P     single  1.838  0.020  1.838
 BR5  CA2  HA21  single  0.939  0.020  1.096
 BR5  CA2  HA22  single  0.939  0.020  1.096
 BR5  P    OP1   deloc   1.515  0.020  1.515
 BR5  P    OP2   deloc   1.514  0.020  1.514
 BR5  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
 BR5  HA13  CA1  HA12  108.33  3.000
 BR5  HA13  CA1  HA11  107.87  3.000
 BR5  HA12  CA1  HA11  107.84  3.000
 BR5  HA13  CA1  CB2   111.42  3.000
 BR5  HA12  CA1  CB2   111.34  3.000
 BR5  HA11  CA1  CB2   109.91  3.000
 BR5  HB22  CB2  HB21  106.49  3.000
 BR5  HB22  CB2  O     110.53  3.000
 BR5  HB21  CB2  O     110.56  3.000
 BR5  HB22  CB2  CA1   109.94  3.000
 BR5  HB21  CB2  CA1   110.04  3.000
 BR5  O     CB2  CA1   109.26  3.000
 BR5  CZ2   O    CB2   113.08  3.000
 BR5  HZ22  CZ2  HZ21  106.69  3.000
 BR5  HZ22  CZ2  CA2   109.73  3.000
 BR5  HZ21  CZ2  CA2   110.36  3.000
 BR5  HZ22  CZ2  O     110.59  3.000
 BR5  HZ21  CZ2  O     110.29  3.000
 BR5  CA2   CZ2  O     109.16  3.000
 BR5  HA22  CA2  HA21  106.29  3.000
 BR5  HA22  CA2  P     106.56  3.000
 BR5  HA21  CA2  P     109.53  3.000
 BR5  HA22  CA2  CZ2   108.55  3.000
 BR5  HA21  CA2  CZ2   110.64  3.000
 BR5  P     CA2  CZ2   114.83  3.000
 BR5  HP1   P    OP2   108.69  3.000
 BR5  HP1   P    OP1   108.03  3.000
 BR5  OP2   P    OP1   119.65  3.000
 BR5  HP1   P    CA2   102.01  3.000
 BR5  OP2   P    CA2   108.83  3.000
 BR5  OP1   P    CA2   108.20  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
 BR5  Var_01  CA2   CZ2  O    CB2   179.40  30.0  3
 BR5  Var_02  P     CA2  CZ2  O     -63.06  30.0  3
 BR5  Var_03  OP1   P    CA2  CZ2  -178.82  30.0  3
 BR5  Var_04  HA11  CA1  CB2  O    -179.93  30.0  3
 BR5  Var_05  HB21  CB2  O    CZ2   -58.85  30.0  1

