# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 02:53:40 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: [(1S)-1-amino-3-methylbutyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](N)[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
 2WW  2WW  '[(1S)-1-amino-3-methylbutyl]phosphonic acid'  ligand  24  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2WW
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
 2WW  C4   C  CH3   0  -0.666  -2.8444  -0.1707   1.4345
 2WW  C5   C  CH3   0  -0.652  -3.5755   0.7285  -0.7925
 2WW  C3   C  CH1   0  -0.382  -0.0424  -0.5128   0.2591
 2WW  P11  P  P     0   1.364   1.5841   0.2269  -0.1246
 2WW  O12  O  OH1   0  -0.750   2.5588  -0.6749   0.7879
 2WW  O13  O  O     0  -0.722   1.9402   0.2925  -1.5644
 2WW  N12  N  NH2   0  -0.784  -0.1232  -1.8972  -0.1673
 2WW  C1   C  CH2   0  -0.426  -1.1501   0.3210  -0.3840
 2WW  C2   C  CH1   0  -0.218  -2.5682  -0.1565  -0.0651
 2WW  H1   H  HCH3  0   0.213  -2.6626   0.8123   1.8765
 2WW  H2   H  HCH3  0   0.229  -3.8827  -0.4381   1.6356
 2WW  H3   H  HCH3  0   0.229  -2.2195  -0.8939   1.9601
 2WW  H4   H  HCH3  0   0.212  -3.5017   1.7666  -0.4585
 2WW  H5   H  HCH3  0   0.224  -3.4112   0.7169  -1.8718
 2WW  H6   H  HCH3  0   0.226  -4.5988   0.3961  -0.6099
 2WW  H7   H  HCH1  0   0.279  -0.1575  -0.4829   1.3474
 2WW  H8   H  HOH1  0   0.489   1.4480   1.7710   1.4476
 2WW  H9   H  HOH1  0   0.492   3.4926  -0.6176   0.5438
 2WW  H10  H  HNH2  0   0.349   0.0432  -1.9746  -1.1635
 2WW  H11  H  HNH2  0   0.359   0.5726  -2.4681   0.2941
 2WW  H13  H  HCH2  0   0.230  -1.0499   1.3618  -0.0611
 2WW  H14  H  HCH2  0   0.235  -1.0093   0.3241  -1.4703
 2WW  H15  H  HCH1  0   0.221  -2.6787  -1.1775  -0.4410
 2WW  O11  O  OH1   0  -0.752   1.6186   1.7141   0.4985

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
 2WW  O13  P11  double  1.485  0.020  1.485
 2WW  C4   C2   single  1.525  0.020  1.525
 2WW  O12  P11  single  1.611  0.020  1.611
 2WW  N12  C3   single  1.451  0.020  1.451
 2WW  P11  C3   single  1.828  0.020  1.828
 2WW  P11  O11  single  1.613  0.020  1.613
 2WW  C2   C1   single  1.530  0.020  1.530
 2WW  C2   C5   single  1.525  0.020  1.525
 2WW  C1   C3   single  1.528  0.020  1.528
 2WW  C4   H1   single  0.970  0.020  1.090
 2WW  C4   H2   single  0.970  0.020  1.090
 2WW  C4   H3   single  0.970  0.020  1.090
 2WW  C5   H4   single  0.970  0.020  1.090
 2WW  C5   H5   single  0.970  0.020  1.090
 2WW  C5   H6   single  0.970  0.020  1.090
 2WW  C3   H7   single  0.970  0.020  1.090
 2WW  O11  H8   single  0.850  0.020  0.980
 2WW  O12  H9   single  0.850  0.020  0.980
 2WW  N12  H10  single  0.890  0.020  1.040
 2WW  N12  H11  single  0.890  0.020  1.040
 2WW  C1   H13  single  0.970  0.020  1.090
 2WW  C1   H14  single  0.970  0.020  1.090
 2WW  C2   H15  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
 2WW  H3   C4   H2   107.10  3.000
 2WW  H3   C4   H1   107.83  3.000
 2WW  H2   C4   H1   107.71  3.000
 2WW  H3   C4   C2   112.10  3.000
 2WW  H2   C4   C2   110.85  3.000
 2WW  H1   C4   C2   111.05  3.000
 2WW  H6   C5   H5   107.66  3.000
 2WW  H6   C5   H4   107.55  3.000
 2WW  H5   C5   H4   107.58  3.000
 2WW  H6   C5   C2   111.26  3.000
 2WW  H5   C5   C2   111.46  3.000
 2WW  H4   C5   C2   111.14  3.000
 2WW  H7   C3   C1   109.11  3.000
 2WW  H7   C3   N12  108.20  3.000
 2WW  C1   C3   N12  110.89  3.000
 2WW  H7   C3   P11  106.93  3.000
 2WW  C1   C3   P11  109.63  3.000
 2WW  N12  C3   P11  111.97  3.000
 2WW  O13  P11  O12  115.40  3.000
 2WW  O12  P11  O11  106.52  3.000
 2WW  O13  P11  O11  109.20  3.000
 2WW  O11  P11  C3   108.13  3.000
 2WW  O12  P11  C3   101.13  3.000
 2WW  O13  P11  C3   115.78  3.000
 2WW  H9   O12  P11  114.09  3.000
 2WW  H11  N12  H10  107.01  3.000
 2WW  H11  N12  C3   111.49  3.000
 2WW  H10  N12  C3   110.66  3.000
 2WW  H14  C1   H13  106.15  3.000
 2WW  H14  C1   C2   109.07  3.000
 2WW  H13  C1   C2   108.67  3.000
 2WW  H14  C1   C3   109.01  3.000
 2WW  H13  C1   C3   109.17  3.000
 2WW  C2   C1   C3   114.45  3.000
 2WW  H15  C2   C1   108.26  3.000
 2WW  H15  C2   C5   108.12  3.000
 2WW  C1   C2   C5   109.37  3.000
 2WW  H15  C2   C4   108.12  3.000
 2WW  C5   C2   C4   110.78  3.000
 2WW  C1   C2   C4   112.07  3.000
 2WW  H8   O11  P11  115.48  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
 2WW  Var_01  C3  C1  C2  C4   58.31  30.0  3
 2WW  Var_02  H4  C5  C2  C4   62.15  30.0  3
 2WW  Var_03  H1  C4  C2  C5  -66.60  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2WW  chir_01  C3  N12  P11  C1  negativ

