# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:20:48 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2-oxoheptyl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)C[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
 HPO  HPO  '(2-oxoheptyl)phosphonic acid'  ligand  25  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HPO
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
 HPO  C1   C  CH3    0  -0.661  -0.0945   0.6773   6.0241
 HPO  C2   C  CH2    0  -0.418   0.5317   0.0512   4.7859
 HPO  C3   C  CH2    0  -0.405  -0.3752   0.1178   3.5632
 HPO  C4   C  CH2    0  -0.411   0.2434  -0.5138   2.3223
 HPO  C5   C  CH2    0  -0.567  -0.6616  -0.4046   1.1075
 HPO  C6   C  C      0   0.409  -0.1262  -1.0289  -0.1594
 HPO  C7   C  CH2    0  -0.841  -0.8693  -0.7092  -1.3971
 HPO  O1   O  O      0  -0.458   0.8774  -1.7223  -0.1461
 HPO  P1   P  P      0   1.176  -0.3035   0.9608  -2.1368
 HPO  O2   O  O      0  -0.886   1.2110   0.8219  -2.2706
 HPO  O3   O  OP    -1  -0.893  -1.0591   1.0184  -3.4654
 HPO  O4   O  OP    -1  -0.883  -0.7546   2.0116  -1.1180
 HPO  H11  H  HCH3   0   0.225   0.5741   0.6220   6.8842
 HPO  H12  H  HCH3   0   0.215  -0.3326   1.7299   5.8595
 HPO  H13  H  HCH3   0   0.215  -1.0222   0.1696   6.2947
 HPO  H21  H  HCH2   0   0.210   1.4788   0.5506   4.5581
 HPO  H22  H  HCH2   0   0.209   0.7837  -0.9932   4.9943
 HPO  H31  H  HCH2   0   0.205  -1.3265  -0.3770   3.7906
 HPO  H32  H  HCH2   0   0.205  -0.6229   1.1647   3.3553
 HPO  H41  H  HCH2   0   0.210   1.2029  -0.0312   2.1113
 HPO  H42  H  HCH2   0   0.209   0.4707  -1.5639   2.5262
 HPO  H51  H  HCH2   0   0.242  -1.6327  -0.8711   1.3170
 HPO  H52  H  HCH2   0   0.256  -0.8906   0.6391   0.8705
 HPO  H71  H  HCH2   0   0.220  -0.7051  -1.4842  -2.1490
 HPO  H72  H  HCH2   0   0.217  -1.9414  -0.6295  -1.2005

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
 HPO  C1  C2   single  1.522  0.020  1.522
 HPO  C1  H11  single  0.970  0.020  1.090
 HPO  C1  H12  single  0.970  0.020  1.090
 HPO  C1  H13  single  0.970  0.020  1.090
 HPO  C2  C3   single  1.524  0.020  1.524
 HPO  C2  H21  single  0.970  0.020  1.090
 HPO  C2  H22  single  0.970  0.020  1.090
 HPO  C3  C4   single  1.524  0.020  1.524
 HPO  C3  H31  single  0.970  0.020  1.090
 HPO  C3  H32  single  0.970  0.020  1.090
 HPO  C4  C5   single  1.519  0.020  1.519
 HPO  C4  H41  single  0.970  0.020  1.090
 HPO  C4  H42  single  0.970  0.020  1.090
 HPO  C5  C6   single  1.511  0.020  1.511
 HPO  C5  H51  single  0.970  0.020  1.090
 HPO  C5  H52  single  0.970  0.020  1.090
 HPO  C6  C7   single  1.479  0.020  1.479
 HPO  C6  O1   double  1.220  0.020  1.220
 HPO  C7  P1   single  1.912  0.020  1.912
 HPO  C7  H71  single  0.970  0.020  1.090
 HPO  C7  H72  single  0.970  0.020  1.090
 HPO  P1  O2   deloc   1.527  0.020  1.527
 HPO  P1  O3   deloc   1.530  0.020  1.530
 HPO  P1  O4   deloc   1.532  0.020  1.532

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
 HPO  H13  C1  H12  107.49  3.000
 HPO  H13  C1  H11  107.57  3.000
 HPO  H12  C1  H11  107.55  3.000
 HPO  H13  C1  C2   111.09  3.000
 HPO  H12  C1  C2   111.32  3.000
 HPO  H11  C1  C2   111.61  3.000
 HPO  H22  C2  H21  106.01  3.000
 HPO  H22  C2  C3   109.36  3.000
 HPO  H21  C2  C3   109.15  3.000
 HPO  H22  C2  C1   109.41  3.000
 HPO  H21  C2  C1   109.73  3.000
 HPO  C3   C2  C1   112.95  3.000
 HPO  H32  C3  H31  105.93  3.000
 HPO  H32  C3  C4   109.47  3.000
 HPO  H31  C3  C4   109.52  3.000
 HPO  H32  C3  C2   109.18  3.000
 HPO  H31  C3  C2   109.29  3.000
 HPO  C4   C3  C2   113.19  3.000
 HPO  H42  C4  H41  106.09  3.000
 HPO  H42  C4  C5   110.00  3.000
 HPO  H41  C4  C5   109.66  3.000
 HPO  H42  C4  C3   109.31  3.000
 HPO  H41  C4  C3   109.28  3.000
 HPO  C5   C4  C3   112.31  3.000
 HPO  H52  C5  H51  105.16  3.000
 HPO  H52  C5  C6   106.66  3.000
 HPO  H51  C5  C6   107.34  3.000
 HPO  H52  C5  C4   111.50  3.000
 HPO  H51  C5  C4   110.12  3.000
 HPO  C6   C5  C4   115.46  3.000
 HPO  O1   C6  C7   123.06  3.000
 HPO  O1   C6  C5   121.15  3.000
 HPO  C7   C6  C5   115.76  3.000
 HPO  H72  C7  H71  108.85  3.000
 HPO  H72  C7  P1   107.22  3.000
 HPO  H71  C7  P1   107.99  3.000
 HPO  H72  C7  C6   110.99  3.000
 HPO  H71  C7  C6   110.32  3.000
 HPO  P1   C7  C6   111.34  3.000
 HPO  O4   P1  O3   113.98  3.000
 HPO  O4   P1  O2   114.39  3.000
 HPO  O3   P1  O2   114.67  3.000
 HPO  O4   P1  C7   104.76  3.000
 HPO  O3   P1  C7   102.87  3.000
 HPO  O2   P1  C7   104.36  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
 HPO  Var_01  C4   C3  C2  C1  -179.70  30.0  3
 HPO  Var_02  C5   C4  C3  C2  -178.51  30.0  3
 HPO  Var_03  C6   C5  C4  C3  -179.05  30.0  3
 HPO  Var_04  C7   C6  C5  C4  -168.82  30.0  3
 HPO  Var_05  P1   C7  C6  C5    83.85  30.0  3
 HPO  Var_06  O2   P1  C7  C6    53.63  30.0  3
 HPO  Var_07  H11  C1  C2  C3  -179.74  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HPO  plan-1  C5  0.020
 HPO  plan-1  C6  0.020
 HPO  plan-1  C7  0.020
 HPO  plan-1  O1  0.020

