# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:39:05 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC(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
 210  210  '(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)'  ligand  24  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_210
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
 210  P1    P  P     0   1.379  -1.4646  -0.8823  -0.1901
 210  O2    O  OH1   0  -0.735  -1.7517   0.0487  -1.4575
 210  O3    O  OH1   0  -0.745  -2.6874  -0.6587   0.8289
 210  O5    O  O     0  -0.693  -1.2690  -2.3242  -0.4517
 210  C7    C  CT    0  -0.280  -0.0339  -0.0870   0.6673
 210  P8    P  P     0   1.381   1.5594  -0.6242  -0.0994
 210  O9    O  O     0  -0.686   1.9361  -2.0281   0.1572
 210  O10   O  OH1   0  -0.741   1.3004  -0.1998  -1.6193
 210  O12   O  OH1   0  -0.740   2.6926   0.3448   0.4926
 210  O14   O  OH1   0  -0.659   0.0171  -0.7569   1.9167
 210  C16   C  CH2   0  -0.525  -0.1465   1.4280   0.8992
 210  C19   C  CH2   0  -0.290   0.0122   2.4051  -0.2637
 210  N22   N  NH2   0  -0.796  -0.0724   3.7581   0.2685
 210  HO2   H  HOH1  0   0.502  -2.3367  -0.3470  -2.1198
 210  HO3   H  HOH1  0   0.495  -3.1030   0.2132   0.8234
 210  HO10  H  HOH1  0   0.502   1.9761  -0.4921  -2.2481
 210  HO12  H  HOH1  0   0.497   2.6614   1.2744   0.2322
 210  HO14  H  HOH1  0   0.467  -0.5783  -0.3156   2.5350
 210  H161  H  HCH2  0   0.274   0.5968   1.6815   1.6598
 210  H162  H  HCH2  0   0.257  -1.1192   1.6174   1.3685
 210  H191  H  HCH2  0   0.228  -0.7225   2.1980  -1.0450
 210  H192  H  HCH2  0   0.210   0.9937   2.3005  -0.7296
 210  H221  H  HNH2  0   0.354   0.1234   4.4172  -0.4739
 210  H222  H  HNH2  0   0.344  -1.0264   3.9469   0.5520

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
 210  P1   O2    single  1.599  0.020  1.599
 210  P1   O3    single  1.607  0.020  1.607
 210  P1   O5    double  1.478  0.020  1.478
 210  P1   C7    single  1.848  0.020  1.848
 210  O2   HO2   single  0.850  0.020  0.980
 210  O3   HO3   single  0.850  0.020  0.980
 210  C7   P8    single  1.848  0.020  1.848
 210  C7   O14   single  1.419  0.020  1.419
 210  C7   C16   single  1.537  0.020  1.537
 210  P8   O9    double  1.476  0.020  1.476
 210  P8   O10   single  1.599  0.020  1.599
 210  P8   O12   single  1.604  0.020  1.604
 210  O10  HO10  single  0.850  0.020  0.980
 210  O12  HO12  single  0.850  0.020  0.980
 210  O14  HO14  single  0.850  0.020  0.980
 210  C16  C19   single  1.527  0.020  1.527
 210  C16  H161  single  0.970  0.020  1.090
 210  C16  H162  single  0.970  0.020  1.090
 210  C19  N22   single  1.456  0.020  1.456
 210  C19  H191  single  0.970  0.020  1.090
 210  C19  H192  single  0.970  0.020  1.090
 210  N22  H221  single  0.890  0.020  1.040
 210  N22  H222  single  0.890  0.020  1.040

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
 210  C7    P1   O5    113.54  3.000
 210  C7    P1   O3    103.59  3.000
 210  O5    P1   O3    110.39  3.000
 210  C7    P1   O2    104.85  3.000
 210  O5    P1   O2    116.84  3.000
 210  O3    P1   O2    106.56  3.000
 210  HO2   O2   P1    114.38  3.000
 210  HO3   O3   P1    116.70  3.000
 210  C16   C7   O14   109.59  3.000
 210  C16   C7   P8    114.36  3.000
 210  O14   C7   P8    101.37  3.000
 210  C16   C7   P1    115.95  3.000
 210  O14   C7   P1    103.49  3.000
 210  P8    C7   P1    110.48  3.000
 210  O12   P8   O10   107.75  3.000
 210  O12   P8   O9    109.27  3.000
 210  O10   P8   O9    117.32  3.000
 210  O12   P8   C7    106.28  3.000
 210  O10   P8   C7    100.23  3.000
 210  O9    P8   C7    115.12  3.000
 210  HO10  O10  P8    115.09  3.000
 210  HO12  O12  P8    117.32  3.000
 210  HO14  O14  C7    109.03  3.000
 210  H162  C16  H161  105.39  3.000
 210  H162  C16  C19   107.91  3.000
 210  H161  C16  C19   108.10  3.000
 210  H162  C16  C7    107.45  3.000
 210  H161  C16  C7    106.49  3.000
 210  C19   C16  C7    120.54  3.000
 210  H192  C19  H191  106.34  3.000
 210  H192  C19  N22   107.29  3.000
 210  H191  C19  N22   113.48  3.000
 210  H192  C19  C16   110.93  3.000
 210  H191  C19  C16   110.70  3.000
 210  N22   C19  C16   108.07  3.000
 210  H222  N22  H221  105.44  3.000
 210  H222  N22  C19   109.28  3.000
 210  H221  N22  C19   109.01  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
 210  Var_01  O9    P8   C7   P1    -70.75  30.0  3
 210  Var_02  C19   C16  C7   P1    -73.50  30.0  3
 210  Var_03  P8    C7   P1   O2    -84.02  30.0  3
 210  Var_04  N22   C19  C16  C7   -177.02  30.0  3
 210  Var_05  H221  N22  C19  C16   174.37  30.0  3

