# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:37:51 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (1-hydroxyethane-1,1-diyl)bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(O)([P](O)(O)=O)[P](O)(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
 911  911  '(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)'  ligand  19  11  .  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_911
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
 911  P1    P  P     0   1.351  -1.4972  -0.3322   0.0103
 911  O2    O  O     0  -0.712  -1.5060  -1.3610  -1.0528
 911  O3    O  OH1   0  -0.757  -2.6469   0.7811  -0.0442
 911  O5    O  OH1   0  -0.702  -1.5801  -1.0206   1.4538
 911  C7    C  CT    0  -0.249  -0.0071   0.7603  -0.0192
 911  P8    P  P     0   1.334   1.5123  -0.2819  -0.1298
 911  O9    O  O     0  -0.687   1.5561  -1.3698   0.8735
 911  O10   O  OH1   0  -0.783   1.4810  -0.6800  -1.6762
 911  O12   O  OH1   0  -0.701   2.7442   0.7451  -0.0838
 911  O14   O  OH1   0  -0.635  -0.0975   1.6358  -1.1160
 911  C16   C  CH3   0  -0.756   0.0792   1.6134   1.2447
 911  HO3   H  HOH1  0   0.487  -3.5430   0.4310  -0.1491
 911  HO5   H  HOH1  0   0.509  -1.7994  -0.4406   2.1946
 911  HO10  H  HOH1  0   0.452   2.2983  -1.0597  -2.0282
 911  HO12  H  HOH1  0   0.530   3.1696   0.8181   0.7808
 911  HO14  H  HOH1  0   0.468  -0.0819   1.1443  -1.9460
 911  H16   H  HCH3  0   0.262   0.2364   1.0061   2.1348
 911  H16A  H  HCH3  0   0.270   0.9092   2.3140   1.1636
 911  H16B  H  HCH3  0   0.320  -0.8324   2.1939   1.3848

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
 911  O2   P1    double  1.480  0.020  1.480
 911  P1   O5    single  1.601  0.020  1.601
 911  P1   C7    single  1.848  0.020  1.848
 911  P1   O3    single  1.601  0.020  1.601
 911  O3   HO3   single  0.850  0.020  0.980
 911  O5   HO5   single  0.850  0.020  0.980
 911  C16  C7    single  1.527  0.020  1.527
 911  C7   O14   single  1.406  0.020  1.406
 911  C7   P8    single  1.846  0.020  1.846
 911  P8   O9    double  1.481  0.020  1.481
 911  P8   O10   single  1.597  0.020  1.597
 911  P8   O12   single  1.605  0.020  1.605
 911  O10  HO10  single  0.850  0.020  0.980
 911  O12  HO12  single  0.850  0.020  0.980
 911  O14  HO14  single  0.850  0.020  0.980
 911  C16  H16   single  0.970  0.020  1.090
 911  C16  H16A  single  0.970  0.020  1.090
 911  C16  H16B  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
 911  C7    P1   O5    108.08  3.000
 911  C7    P1   O3     99.64  3.000
 911  O5    P1   O3    107.00  3.000
 911  O3    P1   O2    117.05  3.000
 911  C7    P1   O2    113.86  3.000
 911  O5    P1   O2    110.39  3.000
 911  HO3   O3   P1    114.65  3.000
 911  HO5   O5   P1    116.42  3.000
 911  C16   C7   O14   107.54  3.000
 911  O14   C7   P8    110.96  3.000
 911  C16   C7   P8    108.57  3.000
 911  P8    C7   P1    109.32  3.000
 911  O14   C7   P1    109.18  3.000
 911  C16   C7   P1    111.26  3.000
 911  O12   P8   O10   101.67  3.000
 911  O12   P8   O9    115.35  3.000
 911  O10   P8   O9    118.26  3.000
 911  O12   P8   C7    105.60  3.000
 911  O10   P8   C7    100.53  3.000
 911  O9    P8   C7    113.50  3.000
 911  HO10  O10  P8    115.69  3.000
 911  HO12  O12  P8    114.33  3.000
 911  HO14  O14  C7    110.66  3.000
 911  H16B  C16  H16A  107.72  3.000
 911  H16B  C16  H16   108.23  3.000
 911  H16A  C16  H16   108.03  3.000
 911  H16B  C16  C7    110.90  3.000
 911  H16A  C16  C7    109.92  3.000
 911  H16   C16  C7    111.91  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
 911  Var_01  O9   P8   C7  P1   -50.26  30.0  3
 911  Var_02  C16  C7   P1  O2  -169.04  30.0  3
 911  Var_03  H16  C16  C7  P1    65.28  30.0  3

