# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 03:04:50 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: bis(1-methylethyl) phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)O[PH](=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
 DFP  DFP  'bis(1-methylethyl) phosphonate'  ligand  25  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DFP
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
 DFP  C1    C  CH1   0   0.024   0.3475  -0.8216  -0.5953
 DFP  C2    C  CH3   0  -0.688   0.3703  -2.1615   0.1153
 DFP  C3    C  CH3   0  -0.669  -0.1178   0.3037   0.3035
 DFP  C1'   C  CH1   0   0.031   4.4734   0.3643  -1.5322
 DFP  C2'   C  CH3   0  -0.698   5.1174  -0.6339  -0.5887
 DFP  C3'   C  CH3   0  -0.671   5.5011   1.1760  -2.2916
 DFP  P     P  P     0   1.139   2.4116  -1.2388  -2.2383
 DFP  O1P   O  O2    0  -0.598   1.6721  -0.4621  -1.0519
 DFP  O2P   O  O2    0  -0.588   3.6599  -0.2954  -2.5322
 DFP  O3P   O  O     0  -0.705   1.6104  -1.5008  -3.4554
 DFP  H1    H  HCH1  0   0.238  -0.3113  -0.8806  -1.4665
 DFP  H21   H  HCH3  0   0.247  -0.6249  -2.3908   0.4960
 DFP  H22   H  HCH3  0   0.239   0.6550  -2.9781  -0.5504
 DFP  H23   H  HCH3  0   0.236   1.0616  -2.1471   0.9594
 DFP  H31   H  HCH3  0   0.236  -1.1294   0.0980   0.6527
 DFP  H32   H  HCH3  0   0.243  -0.1345   1.2551  -0.2281
 DFP  H33   H  HCH3  0   0.232   0.5282   0.4031   1.1770
 DFP  H1'   H  HCH1  0   0.240   3.8290   1.0401  -0.9643
 DFP  H2'1  H  HCH3  0   0.250   5.7624  -0.1028   0.1116
 DFP  H2'2  H  HCH3  0   0.238   4.3859  -1.1828   0.0058
 DFP  H2'3  H  HCH3  0   0.238   5.7320  -1.3527  -1.1331
 DFP  H3'1  H  HCH3  0   0.236   6.1057   1.7475  -1.5881
 DFP  H3'2  H  HCH3  0   0.244   5.0268   1.8805  -2.9749
 DFP  H3'3  H  HCH3  0   0.232   6.1691   0.5298  -2.8627
 DFP  HP1   H  H     0   0.075   2.9357  -2.4035  -1.6562

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
 DFP  C1   C2    single  1.517  0.020  1.517
 DFP  C1   C3    single  1.513  0.020  1.513
 DFP  C1   O1P   single  1.447  0.020  1.447
 DFP  C1   H1    single  0.939  0.020  1.096
 DFP  C2   H21   single  0.939  0.020  1.096
 DFP  C2   H22   single  0.939  0.020  1.096
 DFP  C2   H23   single  0.939  0.020  1.096
 DFP  C3   H31   single  0.939  0.020  1.096
 DFP  C3   H32   single  0.939  0.020  1.096
 DFP  C3   H33   single  0.939  0.020  1.096
 DFP  C1'  C2'   single  1.517  0.020  1.517
 DFP  C1'  C3'   single  1.514  0.020  1.514
 DFP  C1'  O2P   single  1.448  0.020  1.448
 DFP  C1'  H1'   single  0.939  0.020  1.096
 DFP  C2'  H2'1  single  0.939  0.020  1.096
 DFP  C2'  H2'2  single  0.939  0.020  1.096
 DFP  C2'  H2'3  single  0.939  0.020  1.096
 DFP  C3'  H3'1  single  0.939  0.020  1.096
 DFP  C3'  H3'2  single  0.939  0.020  1.096
 DFP  C3'  H3'3  single  0.939  0.020  1.096
 DFP  P    O1P   single  1.599  0.020  1.599
 DFP  P    O2P   single  1.592  0.020  1.592
 DFP  P    O3P   double  1.480  0.020  1.480
 DFP  HP1  P     single  1.209  0.020  1.412

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
 DFP  H1    C1   O1P   108.27  3.000
 DFP  H1    C1   C3    109.15  3.000
 DFP  O1P   C1   C3    106.51  3.000
 DFP  H1    C1   C2    109.54  3.000
 DFP  O1P   C1   C2    110.71  3.000
 DFP  C3    C1   C2    112.53  3.000
 DFP  H23   C2   H22   108.45  3.000
 DFP  H23   C2   H21   108.12  3.000
 DFP  H22   C2   H21   107.08  3.000
 DFP  H23   C2   C1    111.12  3.000
 DFP  H22   C2   C1    112.28  3.000
 DFP  H21   C2   C1    109.62  3.000
 DFP  H33   C3   H32   108.67  3.000
 DFP  H33   C3   H31   108.08  3.000
 DFP  H32   C3   H31   107.87  3.000
 DFP  H33   C3   C1    111.17  3.000
 DFP  H32   C3   C1    111.35  3.000
 DFP  H31   C3   C1    109.59  3.000
 DFP  H1'   C1'  O2P   108.02  3.000
 DFP  H1'   C1'  C3'   109.23  3.000
 DFP  O2P   C1'  C3'   106.21  3.000
 DFP  H1'   C1'  C2'   109.51  3.000
 DFP  O2P   C1'  C2'   111.60  3.000
 DFP  C3'   C1'  C2'   112.12  3.000
 DFP  H2'3  C2'  H2'2  108.55  3.000
 DFP  H2'3  C2'  H2'1  107.94  3.000
 DFP  H2'2  C2'  H2'1  106.97  3.000
 DFP  H2'3  C2'  C1'   111.24  3.000
 DFP  H2'2  C2'  C1'   112.67  3.000
 DFP  H2'1  C2'  C1'   109.27  3.000
 DFP  H3'3  C3'  H3'2  108.73  3.000
 DFP  H3'3  C3'  H3'1  107.99  3.000
 DFP  H3'2  C3'  H3'1  107.89  3.000
 DFP  H3'3  C3'  C1'   111.15  3.000
 DFP  H3'2  C3'  C1'   111.45  3.000
 DFP  H3'1  C3'  C1'   109.52  3.000
 DFP  HP1   P    O3P   113.34  3.000
 DFP  HP1   P    O2P   105.99  3.000
 DFP  O3P   P    O2P   112.17  3.000
 DFP  HP1   P    O1P   105.55  3.000
 DFP  O3P   P    O1P   116.46  3.000
 DFP  O2P   P    O1P   102.22  3.000
 DFP  P     O1P  C1    122.47  3.000
 DFP  P     O2P  C1'   125.66  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
 DFP  Var_01  O2P   P    O1P  C1   169.19  30.0  1
 DFP  Var_02  O1P   P    O2P  C1'   41.23  30.0  2
 DFP  Var_03  H31   C3   C1   C2   -60.28  30.0  3
 DFP  Var_04  H21   C2   C1   C3    58.05  30.0  3
 DFP  Var_05  H3'1  C3'  C1'  C2'  -61.42  30.0  3
 DFP  Var_06  H2'1  C2'  C1'  C3'   57.88  30.0  3
 DFP  Var_07  H1    C1   O1P  P    -50.74  30.0  1
 DFP  Var_08  H1'   C1'  O2P  P    -61.21  30.0  1

