# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 01:14:10 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-bromo-2-oxopropyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)OCC(=O)CBr
#
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
 BBR  BBR  '3-bromo-2-oxopropyl dihydrogen phosphate'  ligand  16  10  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BBR
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
 BBR  P     P   P     0   1.473  12.7731  -24.6610  36.8406
 BBR  O1P   O   OH1   0  -0.744  13.2020  -25.3635  35.4713
 BBR  O2P   O   OH1   0  -0.744  14.0693  -23.8050  37.1839
 BBR  O3P   O   O     0  -0.695  12.2274  -25.5434  37.8857
 BBR  O1    O   O2    0  -0.575  11.7254  -23.5157  36.4599
 BBR  C1    C   CH2   0  -0.261  11.9254  -22.6136  35.3962
 BBR  C2    C   C     0   0.372  10.7646  -21.6562  35.3425
 BBR  O3    O   O     0  -0.349   9.8907  -21.6331  36.1668
 BBR  C3    C   CH2   0  -0.628  10.7894  -20.7102  34.1626
 BBR  BR    BR  BR    0  -0.076   9.7667  -21.5497  32.7217
 BBR  H1P   H   HOH1  0   0.502  12.6129  -26.0765  35.1889
 BBR  H2P   H   HOH1  0   0.506  14.7841  -24.2991  37.6082
 BBR  H1C1  H   HCH2  0   0.285  12.8388  -22.0200  35.5239
 BBR  H1C2  H   HCH2  0   0.278  12.0138  -23.1277  34.4330
 BBR  H3C1  H   HCH2  0   0.336  10.3079  -19.7657  34.4090
 BBR  H3C2  H   HCH2  0   0.320  11.7961  -20.5305  33.7869

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
 BBR  P    O1P   single  1.598  0.020  1.598
 BBR  P    O2P   single  1.591  0.020  1.591
 BBR  P    O3P   double  1.473  0.020  1.473
 BBR  P    O1    single  1.598  0.020  1.598
 BBR  O1   C1    single  1.409  0.020  1.409
 BBR  C1   C2    single  1.506  0.020  1.506
 BBR  C2   O3    double  1.202  0.020  1.202
 BBR  C2   C3    single  1.513  0.020  1.513
 BBR  C3   BR    single  1.956  0.020  1.956
 BBR  O1P  H1P   single  0.850  0.020  0.980
 BBR  O2P  H2P   single  0.850  0.020  0.980
 BBR  C1   H1C1  single  0.970  0.020  1.090
 BBR  C1   H1C2  single  0.970  0.020  1.090
 BBR  C3   H3C1  single  0.970  0.020  1.090
 BBR  C3   H3C2  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
 BBR  O1    P    O3P   110.83  3.000
 BBR  O1    P    O2P   101.53  3.000
 BBR  O3P   P    O2P   118.11  3.000
 BBR  O1    P    O1P   106.67  3.000
 BBR  O3P   P    O1P   116.38  3.000
 BBR  O2P   P    O1P   101.70  3.000
 BBR  H1P   O1P  P     114.27  3.000
 BBR  H2P   O2P  P     114.97  3.000
 BBR  C1    O1   P     123.07  3.000
 BBR  H1C2  C1   H1C1  106.81  3.000
 BBR  H1C2  C1   C2    109.22  3.000
 BBR  H1C1  C1   C2    107.58  3.000
 BBR  H1C2  C1   O1    112.01  3.000
 BBR  H1C1  C1   O1    112.14  3.000
 BBR  C2    C1   O1    108.94  3.000
 BBR  C3    C2   O3    122.35  3.000
 BBR  C3    C2   C1    114.38  3.000
 BBR  O3    C2   C1    123.26  3.000
 BBR  H3C2  C3   H3C1  110.10  3.000
 BBR  H3C2  C3   BR    107.45  3.000
 BBR  H3C1  C3   BR    107.93  3.000
 BBR  H3C2  C3   C2    112.79  3.000
 BBR  H3C1  C3   C2    111.03  3.000
 BBR  BR    C3   C2    107.31  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
 BBR  Var_01  C2  C1  O1  P   -178.69  30.0  3
 BBR  Var_02  O3  C2  C1  O1     5.76  30.0  3
 BBR  Var_03  BR  C3  C2  C1    92.22  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
 BBR  plan-1  C1  0.020
 BBR  plan-1  C2  0.020
 BBR  plan-1  O3  0.020
 BBR  plan-1  C3  0.020

