# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 14:24:21 2020
#   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  27  11  .  2021-08-14  2021-08-14  
;
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   1.256  -0.0133  -0.1736  -0.6193
 M44  C1   C  CH1    0  -0.078  -2.6407   0.2397   0.0387
 M44  N1   N  NH1    0  -0.773  -1.2577   0.1961   0.4960
 M44  O1   O  OP    -1  -0.824  -0.2945   0.6486  -1.8569
 M44  C2   C  CH3    0  -0.657  -3.1849  -1.1217  -0.3950
 M44  N2   N  NH1    0  -0.787   1.3023   0.4249   0.2905
 M44  O2   O  O      0  -0.819   0.2228  -1.6565  -0.7954
 M44  C3   C  CH3    0  -0.656  -3.5171   0.8509   1.1255
 M44  C4   C  CH1    0  -0.045   2.6529  -0.0494  -0.0122
 M44  C5   C  CH3    0  -0.680   3.6450   1.0983   0.1192
 M44  C6   C  CH3    0  -0.641   3.0291  -1.2036   0.9081
 M44  H1   H  HCH1   0   0.215  -2.6619   0.9049  -0.8279
 M44  HN1  H  HNH1   0   0.339  -1.1762  -0.3460   1.3490
 M44  H2   H  HCH3   0   0.211  -4.2232  -1.0497  -0.7250
 M44  H2A  H  HCH3   0   0.226  -2.5978  -1.5345  -1.2151
 M44  H2B  H  HCH3   0   0.206  -3.1458  -1.8331   0.4332
 M44  HN2  H  HNH1   0   0.353   1.2672   1.4309   0.3907
 M44  H3   H  HCH3   0   0.224  -3.1440   1.8307   1.4257
 M44  H3A  H  HCH3   0   0.219  -4.5445   0.9704   0.7782
 M44  H3B  H  HCH3   0   0.211  -3.5442   0.2133   2.0134
 M44  H4   H  HCH1   0   0.196   2.7155  -0.4141  -1.0456
 M44  H5   H  HCH3   0   0.216   3.6279   1.5170   1.1286
 M44  H5A  H  HCH3   0   0.227   4.6616   0.7591  -0.0827
 M44  H5B  H  HCH3   0   0.227   3.4158   1.9022  -0.5830
 M44  H6   H  HCH3   0   0.228   2.2988  -2.0067   0.8222
 M44  H6A  H  HCH3   0   0.203   4.0120  -1.6083   0.6568
 M44  H6B  H  HCH3   0   0.202   3.0554  -0.8720   1.9487

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  1.711  0.020  1.711
 M44  N2  P    single  1.708  0.020  1.708
 M44  P   O2   deloc   1.512  0.020  1.512
 M44  P   O1   deloc   1.512  0.020  1.512
 M44  C3  C1   single  1.524  0.020  1.524
 M44  C1  N1   single  1.457  0.020  1.457
 M44  C1  C2   single  1.529  0.020  1.529
 M44  C1  H1   single  0.970  0.020  1.090
 M44  N1  HN1  single  0.890  0.020  1.040
 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  1.463  0.020  1.463
 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  1.523  0.020  1.523
 M44  C4  C6   single  1.523  0.020  1.523
 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   106.59  3.000
 M44  O2   P   O1   117.84  3.000
 M44  N2   P   O1   112.87  3.000
 M44  O1   P   N1   106.30  3.000
 M44  O2   P   N1   113.66  3.000
 M44  N2   P   N1    97.89  3.000
 M44  H1   C1  C3   108.07  3.000
 M44  H1   C1  C2   108.07  3.000
 M44  C3   C1  C2   110.77  3.000
 M44  H1   C1  N1   106.59  3.000
 M44  C2   C1  N1   113.59  3.000
 M44  C3   C1  N1   109.51  3.000
 M44  HN1  N1  C1   110.87  3.000
 M44  HN1  N1  P    111.98  3.000
 M44  C1   N1  P    119.47  3.000
 M44  H2B  C2  H2A  107.73  3.000
 M44  H2B  C2  H2   107.82  3.000
 M44  H2A  C2  H2   108.05  3.000
 M44  H2B  C2  C1   110.61  3.000
 M44  H2A  C2  C1   111.04  3.000
 M44  H2   C2  C1   111.44  3.000
 M44  HN2  N2  C4   112.02  3.000
 M44  HN2  N2  P    112.00  3.000
 M44  C4   N2  P    119.16  3.000
 M44  H3B  C3  H3A  107.40  3.000
 M44  H3B  C3  H3   107.99  3.000
 M44  H3A  C3  H3   108.14  3.000
 M44  H3B  C3  C1   111.07  3.000
 M44  H3A  C3  C1   111.00  3.000
 M44  H3   C3  C1   111.09  3.000
 M44  H4   C4  C6   107.63  3.000
 M44  H4   C4  C5   107.13  3.000
 M44  C6   C4  C5   110.98  3.000
 M44  H4   C4  N2   110.81  3.000
 M44  C6   C4  N2   110.40  3.000
 M44  C5   C4  N2   109.83  3.000
 M44  H5B  C5  H5A  107.80  3.000
 M44  H5B  C5  H5   107.98  3.000
 M44  H5A  C5  H5   107.74  3.000
 M44  H5B  C5  C4   111.27  3.000
 M44  H5A  C5  C4   110.91  3.000
 M44  H5   C5  C4   110.99  3.000
 M44  H6B  C6  H6A  108.06  3.000
 M44  H6B  C6  H6   108.37  3.000
 M44  H6A  C6  H6   108.19  3.000
 M44  H6B  C6  C4   110.58  3.000
 M44  H6A  C6  C4   111.35  3.000
 M44  H6   C6  C4   110.21  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   -168.85  30.0  1
 M44  Var_02  C5  C4  N2  P    141.93  30.0  1
 M44  Var_03  N2  P   N1  C1   162.01  30.0  3
 M44  Var_04  C4  N2  P   N1   159.30  30.0  1
 M44  Var_05  H3  C3  C1  N1    55.01  30.0  3
 M44  Var_06  H2  C2  C1  N1   179.67  30.0  3
 M44  Var_07  H5  C5  C4  N2    59.08  30.0  3
 M44  Var_08  H6  C6  C4  N2    56.60  30.0  3

