# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 11:55:19 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: bis(1-methylethyl) methylphosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)O[P](C)(=O)OC(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
 DII  DII  'bis(1-methylethyl) methylphosphonate'  ligand  28  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DII
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
 DII  P1   P  P     0   1.373  -1.0714  -0.3111  -0.1418
 DII  O1   O  O     0  -0.724  -1.0340  -1.7871  -0.3174
 DII  O2   O  O2    0  -0.604  -0.1063   0.4886  -1.1501
 DII  C1   C  CH1   0   0.025   0.5487  -0.1317  -2.2776
 DII  C2   C  CH3   0  -0.666   0.6290   0.9138  -3.3706
 DII  C3   C  CH3   0  -0.670   1.9114  -0.6418  -1.8520
 DII  O3   O  O2    0  -0.595  -0.6294   0.2243   1.3019
 DII  C4   C  CH1   0   0.011   0.6039  -0.2211   1.9147
 DII  C5   C  CH3   0  -0.661   1.5870   0.9316   1.9312
 DII  C6   C  CH3   0  -0.660   0.2714  -0.7315   3.3012
 DII  C7   C  CH3   0  -0.932  -2.6791   0.4565  -0.3320
 DII  H1   H  HCH1  0   0.230  -0.0581  -0.9710  -2.6285
 DII  H21  H  HCH3  0   0.233   1.1082   0.4911  -4.2535
 DII  H22  H  HCH3  0   0.239  -0.3630   1.2594  -3.6618
 DII  H23  H  HCH3  0   0.228   1.2172   1.7755  -3.0506
 DII  H31  H  HCH3  0   0.228   2.5305   0.1722  -1.4700
 DII  H32  H  HCH3  0   0.238   1.8247  -1.4044  -1.0778
 DII  H33  H  HCH3  0   0.236   2.4281  -1.0881  -2.7019
 DII  H4   H  HCH1  0   0.229   1.0257  -1.0448   1.3294
 DII  H51  H  HCH3  0   0.232   2.5203   0.6148   2.3972
 DII  H52  H  HCH3  0   0.239   1.8174   1.2745   0.9227
 DII  H53  H  HCH3  0   0.230   1.1959   1.7751   2.5024
 DII  H61  H  HCH3  0   0.229  -0.1562   0.0598   3.9191
 DII  H62  H  HCH3  0   0.241  -0.4347  -1.5608   3.2594
 DII  H63  H  HCH3  0   0.233   1.1771  -1.0884   3.7917
 DII  H71  H  HCH3  0   0.279  -2.6267   1.5354  -0.1969
 DII  H72  H  HCH3  0   0.278  -3.0554   0.2490  -1.3333
 DII  H73  H  HCH3  0   0.279  -3.3814   0.0427   0.3904

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
 DII  P1  O1   double  1.487  0.020  1.487
 DII  P1  O2   single  1.609  0.020  1.609
 DII  P1  O3   single  1.602  0.020  1.602
 DII  P1  C7   single  1.792  0.020  1.792
 DII  O2  C1   single  1.444  0.020  1.444
 DII  C1  C2   single  1.515  0.020  1.515
 DII  C1  C3   single  1.516  0.020  1.516
 DII  C1  H1   single  0.970  0.020  1.090
 DII  C2  H21  single  0.970  0.020  1.090
 DII  C2  H22  single  0.970  0.020  1.090
 DII  C2  H23  single  0.970  0.020  1.090
 DII  C3  H31  single  0.970  0.020  1.090
 DII  C3  H32  single  0.970  0.020  1.090
 DII  C3  H33  single  0.970  0.020  1.090
 DII  O3  C4   single  1.447  0.020  1.447
 DII  C4  C5   single  1.515  0.020  1.515
 DII  C4  C6   single  1.514  0.020  1.514
 DII  C4  H4   single  0.970  0.020  1.090
 DII  C5  H51  single  0.970  0.020  1.090
 DII  C5  H52  single  0.970  0.020  1.090
 DII  C5  H53  single  0.970  0.020  1.090
 DII  C6  H61  single  0.970  0.020  1.090
 DII  C6  H62  single  0.970  0.020  1.090
 DII  C6  H63  single  0.970  0.020  1.090
 DII  C7  H71  single  0.970  0.020  1.090
 DII  C7  H72  single  0.970  0.020  1.090
 DII  C7  H73  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
 DII  C7   P1  O3   101.54  3.000
 DII  C7   P1  O2   105.00  3.000
 DII  O3   P1  O2   103.49  3.000
 DII  C7   P1  O1   115.81  3.000
 DII  O3   P1  O1   115.55  3.000
 DII  O2   P1  O1   113.85  3.000
 DII  C1   O2  P1   123.24  3.000
 DII  H1   C1  C3   109.30  3.000
 DII  H1   C1  C2   109.13  3.000
 DII  C3   C1  C2   112.78  3.000
 DII  H1   C1  O2   109.18  3.000
 DII  C3   C1  O2   109.45  3.000
 DII  C2   C1  O2   106.92  3.000
 DII  H23  C2  H22  108.57  3.000
 DII  H23  C2  H21  107.87  3.000
 DII  H22  C2  H21  107.86  3.000
 DII  H23  C2  C1   111.22  3.000
 DII  H22  C2  C1   111.31  3.000
 DII  H21  C2  C1   109.89  3.000
 DII  H33  C3  H32  107.75  3.000
 DII  H33  C3  H31  108.02  3.000
 DII  H32  C3  H31  108.55  3.000
 DII  H33  C3  C1   110.18  3.000
 DII  H32  C3  C1   111.30  3.000
 DII  H31  C3  C1   110.92  3.000
 DII  C4   O3  P1   120.92  3.000
 DII  H4   C4  C6   108.68  3.000
 DII  H4   C4  C5   109.16  3.000
 DII  C6   C4  C5   112.89  3.000
 DII  H4   C4  O3   109.48  3.000
 DII  C6   C4  O3   107.71  3.000
 DII  C5   C4  O3   108.87  3.000
 DII  H53  C5  H52  108.48  3.000
 DII  H53  C5  H51  107.92  3.000
 DII  H52  C5  H51  107.82  3.000
 DII  H53  C5  C4   111.18  3.000
 DII  H52  C5  C4   111.50  3.000
 DII  H51  C5  C4   109.82  3.000
 DII  H63  C6  H62  107.84  3.000
 DII  H63  C6  H61  107.95  3.000
 DII  H62  C6  H61  108.63  3.000
 DII  H63  C6  C4   109.87  3.000
 DII  H62  C6  C4   111.32  3.000
 DII  H61  C6  C4   111.10  3.000
 DII  H73  C7  H72  108.33  3.000
 DII  H73  C7  H71  108.98  3.000
 DII  H72  C7  H71  108.63  3.000
 DII  H73  C7  P1   110.21  3.000
 DII  H72  C7  P1   109.02  3.000
 DII  H71  C7  P1   111.60  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
 DII  Var_01  C2   C1  O2  P1   146.56  30.0  3
 DII  Var_02  C5   C4  O3  P1   109.95  30.0  3
 DII  Var_03  O3   P1  O2  C1   136.94  30.0  1
 DII  Var_04  H71  C7  P1  O1  -179.59  30.0  3
 DII  Var_05  H21  C2  C1  O2  -179.38  30.0  3
 DII  Var_06  H31  C3  C1  O2   -58.88  30.0  3
 DII  Var_07  H51  C5  C4  O3   179.56  30.0  3
 DII  Var_08  H61  C6  C4  O3   -61.30  30.0  3

