# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:32:55 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: bis(propan-2-ylamino)phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N[P](O)(=O)NC(C)C
#
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
 M44  M44  'bis(propan-2-ylamino)phosphinic acid'  ligand  28  11  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M44
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
 M44  P    P  P     0   1.369  17.3455  32.6653  7.4878
 M44  C1   C  CH1   0  -0.089  14.9658  33.4616  6.3786
 M44  N1   N  NH1   0  -0.763  16.1620  32.6265  6.3338
 M44  O1   O  OH1   0  -0.753  17.1225  31.5002  8.5964
 M44  C2   C  CH3   0  -0.648  13.8913  32.8829  7.2932
 M44  N2   N  NH1   0  -0.761  18.6274  31.9806  6.6904
 M44  O2   O  O     0  -0.739  17.4345  34.0148  8.1166
 M44  C3   C  CH3   0  -0.654  14.4462  33.6668  4.9628
 M44  C4   C  CH1   0  -0.098  19.1781  32.5656  5.4667
 M44  C5   C  CH3   0  -0.652  19.9183  31.4873  4.6888
 M44  C6   C  CH3   0  -0.648  20.0764  33.7668  5.7432
 M44  H1   H  HCH1  0   0.238  15.2733  34.4315  6.7731
 M44  HN1  H  HNH1  0   0.384  16.0420  31.7476  5.8468
 M44  HO1  H  HOH1  0   0.480  16.7766  31.8461  9.4282
 M44  H2   H  HCH3  0   0.225  14.2623  32.7648  8.3124
 M44  H2A  H  HCH3  0   0.226  13.0173  33.5346  7.3329
 M44  H2B  H  HCH3  0   0.219  13.5647  31.9030  6.9383
 M44  HN2  H  HNH1  0   0.387  19.3345  31.5788  7.2940
 M44  H3   H  HCH3  0   0.230  13.5826  34.3322  4.9625
 M44  H3A  H  HCH3  0   0.234  15.2147  34.1039  4.3250
 M44  H3B  H  HCH3  0   0.220  14.1332  32.7196  4.5172
 M44  H4   H  HCH1  0   0.238  18.3266  32.8981  4.8685
 M44  H5   H  HCH3  0   0.230  20.2787  31.8809  3.7381
 M44  H5A  H  HCH3  0   0.220  20.7857  31.1302  5.2486
 M44  H5B  H  HCH3  0   0.234  19.2722  30.6341  4.4823
 M44  H6   H  HCH3  0   0.225  20.4523  34.1923  4.8116
 M44  H6A  H  HCH3  0   0.233  19.5362  34.5471  6.2788
 M44  H6B  H  HCH3  0   0.217  20.9381  33.4754  6.3480

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
 M44  N1  P    single  1.653  0.020  1.653
 M44  N2  P    single  1.658  0.020  1.658
 M44  P   O2   double  1.491  0.020  1.491
 M44  P   O1   single  1.624  0.020  1.624
 M44  C3  C1   single  1.522  0.020  1.522
 M44  C1  N1   single  1.460  0.020  1.460
 M44  C1  C2   single  1.525  0.020  1.525
 M44  C1  H1   single  0.970  0.020  1.090
 M44  N1  HN1  single  0.890  0.020  1.040
 M44  O1  HO1  single  0.850  0.020  0.980
 M44  C2  H2   single  0.970  0.020  1.090
 M44  C2  H2A  single  0.970  0.020  1.090
 M44  C2  H2B  single  0.970  0.020  1.090
 M44  C4  N2   single  1.464  0.020  1.464
 M44  N2  HN2  single  0.890  0.020  1.040
 M44  C3  H3   single  0.970  0.020  1.090
 M44  C3  H3A  single  0.970  0.020  1.090
 M44  C3  H3B  single  0.970  0.020  1.090
 M44  C5  C4   single  1.522  0.020  1.522
 M44  C4  C6   single  1.525  0.020  1.525
 M44  C4  H4   single  0.970  0.020  1.090
 M44  C5  H5   single  0.970  0.020  1.090
 M44  C5  H5A  single  0.970  0.020  1.090
 M44  C5  H5B  single  0.970  0.020  1.090
 M44  C6  H6   single  0.970  0.020  1.090
 M44  C6  H6A  single  0.970  0.020  1.090
 M44  C6  H6B  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
 M44  O2   P   N2   122.03  3.000
 M44  O2   P   O1   111.69  3.000
 M44  N2   P   O1    97.95  3.000
 M44  O1   P   N1   111.19  3.000
 M44  O2   P   N1   110.99  3.000
 M44  N2   P   N1   102.01  3.000
 M44  H1   C1  C3   108.22  3.000
 M44  H1   C1  C2   108.60  3.000
 M44  C3   C1  C2   111.62  3.000
 M44  H1   C1  N1   106.78  3.000
 M44  C2   C1  N1   112.25  3.000
 M44  C3   C1  N1   109.17  3.000
 M44  HN1  N1  C1   114.49  3.000
 M44  HN1  N1  P    116.18  3.000
 M44  C1   N1  P    123.49  3.000
 M44  HO1  O1  P    112.37  3.000
 M44  H2B  C2  H2A  107.95  3.000
 M44  H2B  C2  H2   107.95  3.000
 M44  H2A  C2  H2   107.65  3.000
 M44  H2B  C2  C1   110.87  3.000
 M44  H2A  C2  C1   111.07  3.000
 M44  H2   C2  C1   111.21  3.000
 M44  HN2  N2  C4   113.21  3.000
 M44  HN2  N2  P    114.65  3.000
 M44  C4   N2  P    121.87  3.000
 M44  H3B  C3  H3A  108.12  3.000
 M44  H3B  C3  H3   107.58  3.000
 M44  H3A  C3  H3   108.27  3.000
 M44  H3B  C3  C1   111.12  3.000
 M44  H3A  C3  C1   110.95  3.000
 M44  H3   C3  C1   110.67  3.000
 M44  H4   C4  C6   108.58  3.000
 M44  H4   C4  C5   108.35  3.000
 M44  C6   C4  C5   111.36  3.000
 M44  H4   C4  N2   106.62  3.000
 M44  C6   C4  N2   112.63  3.000
 M44  C5   C4  N2   109.10  3.000
 M44  H5B  C5  H5A  108.17  3.000
 M44  H5B  C5  H5   108.26  3.000
 M44  H5A  C5  H5   107.60  3.000
 M44  H5B  C5  C4   111.30  3.000
 M44  H5A  C5  C4   110.85  3.000
 M44  H5   C5  C4   110.53  3.000
 M44  H6B  C6  H6A  108.05  3.000
 M44  H6B  C6  H6   107.76  3.000
 M44  H6A  C6  H6   108.13  3.000
 M44  H6B  C6  C4   110.78  3.000
 M44  H6A  C6  C4   111.17  3.000
 M44  H6   C6  C4   110.82  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
 M44  Var_01  C3  C1  N1  P    154.20  30.0  1
 M44  Var_02  C5  C4  N2  P   -157.60  30.0  1
 M44  Var_03  N2  P   N1  C1  -160.73  30.0  3
 M44  Var_04  C4  N2  P   N1    60.06  30.0  1
 M44  Var_05  H3  C3  C1  N1  -176.96  30.0  3
 M44  Var_06  H2  C2  C1  N1    58.65  30.0  3
 M44  Var_07  H5  C5  C4  N2   176.03  30.0  3
 M44  Var_08  H6  C6  C4  N2  -178.75  30.0  3

