# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 07:15:52 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: butoxy(hexyl)phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[P](O)(=O)OCCCC
#
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
 H7N  H7N  'butoxy(hexyl)phosphinic acid'  ligand  36  14  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H7N
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
 H7N  C1   C  CH3    0  -0.660  -6.6589   1.2403   0.3022
 H7N  P1   P  P      0   1.271  -0.5818  -0.8576  -0.1115
 H7N  C5   C  CH2    0  -0.716   0.7704   0.3676  -0.0592
 H7N  O3   O  O      0  -0.819  -0.6102  -1.5570  -1.4478
 H7N  C6   C  CH2    0  -0.423   2.1407  -0.3048  -0.0271
 H7N  C7   C  CH2    0  -0.403   3.2928   0.6926  -0.0232
 H7N  O4   O  O2     0  -0.636  -1.8532   0.2052  -0.0367
 H7N  C8   C  CH2    0  -0.406   4.6611   0.0248   0.0292
 H7N  C9   C  CH2    0  -0.419   5.8188   1.0156   0.0216
 H7N  C10  C  CH3    0  -0.662   7.1787   0.3343   0.0905
 H7N  C11  C  CH2    0  -0.123  -3.1452  -0.2725  -0.3625
 H7N  C12  C  CH2    0  -0.451  -4.1875   0.7001   0.1541
 H7N  C13  C  CH2    0  -0.428  -5.6022   0.2836  -0.2299
 H7N  H1   H  HCH3   0   0.227  -7.6615   0.9359   0.0007
 H7N  H2   H  HCH3   0   0.217  -6.6390   1.2819   1.3926
 H7N  H3   H  HCH3   0   0.217  -6.4967   2.2544  -0.0680
 H7N  H4   H  HCH2   0   0.231   0.6999   1.0218  -0.9335
 H7N  H5   H  HCH2   0   0.232   0.6556   1.0085   0.8205
 H7N  H7   H  HCH2   0   0.213   2.2110  -0.9444   0.8577
 H7N  H8   H  HCH2   0   0.212   2.2423  -0.9692  -0.8911
 H7N  H9   H  HCH2   0   0.206   3.2281   1.3241  -0.9164
 H7N  H10  H  HCH2   0   0.206   3.1843   1.3682   0.8327
 H7N  H11  H  HCH2   0   0.205   4.7255  -0.6003   0.9272
 H7N  H12  H  HCH2   0   0.206   4.7652  -0.6589  -0.8209
 H7N  H13  H  HCH2   0   0.210   5.7610   1.6321  -0.8809
 H7N  H14  H  HCH2   0   0.210   5.7103   1.7041   0.8653
 H7N  H15  H  HCH3   0   0.225   7.9943   1.0581   0.0786
 H7N  H16  H  HCH3   0   0.215   7.2751  -0.2579   1.0029
 H7N  H17  H  HCH3   0   0.215   7.3239  -0.3416  -0.7549
 H7N  H18  H  HCH2   0   0.193  -3.2503  -0.3847  -1.4485
 H7N  H19  H  HCH2   0   0.190  -3.3283  -1.2621   0.0765
 H7N  H20  H  HCH2   0   0.215  -4.1082   0.7737   1.2435
 H7N  H21  H  HCH2   0   0.215  -3.9818   1.6988  -0.2445
 H7N  H22  H  HCH2   0   0.215  -5.8023  -0.7245   0.1454
 H7N  H23  H  HCH2   0   0.214  -5.6803   0.2223  -1.3196
 H7N  O1   O  OP    -1  -0.812  -0.5685  -1.6958   1.1426

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
 H7N  C10  C9   single  1.523  0.020  1.523
 H7N  C9   C8   single  1.524  0.020  1.524
 H7N  C8   C7   single  1.523  0.020  1.523
 H7N  C7   C6   single  1.524  0.020  1.524
 H7N  C6   C5   single  1.527  0.020  1.527
 H7N  C5   P1   single  1.825  0.020  1.825
 H7N  O3   P1   deloc   1.509  0.020  1.509
 H7N  P1   O4   single  1.659  0.020  1.659
 H7N  O4   C11  single  1.416  0.020  1.416
 H7N  C11  C12  single  1.516  0.020  1.516
 H7N  C12  C13  single  1.524  0.020  1.524
 H7N  C13  C1   single  1.522  0.020  1.522
 H7N  C1   H1   single  0.970  0.020  1.090
 H7N  C1   H2   single  0.970  0.020  1.090
 H7N  C1   H3   single  0.970  0.020  1.090
 H7N  C5   H4   single  0.970  0.020  1.090
 H7N  C5   H5   single  0.970  0.020  1.090
 H7N  C6   H7   single  0.970  0.020  1.090
 H7N  C6   H8   single  0.970  0.020  1.090
 H7N  C7   H9   single  0.970  0.020  1.090
 H7N  C7   H10  single  0.970  0.020  1.090
 H7N  C8   H11  single  0.970  0.020  1.090
 H7N  C8   H12  single  0.970  0.020  1.090
 H7N  C9   H13  single  0.970  0.020  1.090
 H7N  C9   H14  single  0.970  0.020  1.090
 H7N  C10  H15  single  0.970  0.020  1.090
 H7N  C10  H16  single  0.970  0.020  1.090
 H7N  C10  H17  single  0.970  0.020  1.090
 H7N  C11  H18  single  0.970  0.020  1.090
 H7N  C11  H19  single  0.970  0.020  1.090
 H7N  C12  H20  single  0.970  0.020  1.090
 H7N  C12  H21  single  0.970  0.020  1.090
 H7N  C13  H22  single  0.970  0.020  1.090
 H7N  C13  H23  single  0.970  0.020  1.090
 H7N  P1   O1   deloc   1.508  0.020  1.508

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
 H7N  H3   C1   H2   107.50  3.000
 H7N  H3   C1   H1   107.60  3.000
 H7N  H2   C1   H1   107.68  3.000
 H7N  H3   C1   C13  111.24  3.000
 H7N  H2   C1   C13  111.14  3.000
 H7N  H1   C1   C13  111.49  3.000
 H7N  O1   P1   O4   108.98  3.000
 H7N  O1   P1   O3   118.62  3.000
 H7N  O4   P1   O3   108.82  3.000
 H7N  O1   P1   C5   110.04  3.000
 H7N  O4   P1   C5    97.84  3.000
 H7N  O3   P1   C5   110.52  3.000
 H7N  H5   C5   H4   106.57  3.000
 H7N  H5   C5   C6   109.59  3.000
 H7N  H4   C5   C6   109.75  3.000
 H7N  H5   C5   P1   109.78  3.000
 H7N  H4   C5   P1   109.31  3.000
 H7N  C6   C5   P1   111.71  3.000
 H7N  H8   C6   H7   106.11  3.000
 H7N  H8   C6   C7   109.22  3.000
 H7N  H7   C6   C7   109.39  3.000
 H7N  H8   C6   C5   109.51  3.000
 H7N  H7   C6   C5   109.40  3.000
 H7N  C7   C6   C5   112.98  3.000
 H7N  H10  C7   H9   105.99  3.000
 H7N  H10  C7   C8   109.41  3.000
 H7N  H9   C7   C8   109.49  3.000
 H7N  H10  C7   C6   109.31  3.000
 H7N  H9   C7   C6   109.30  3.000
 H7N  C8   C7   C6   113.10  3.000
 H7N  C11  O4   P1   118.22  3.000
 H7N  H12  C8   H11  105.91  3.000
 H7N  H12  C8   C9   109.25  3.000
 H7N  H11  C8   C9   109.29  3.000
 H7N  H12  C8   C7   109.39  3.000
 H7N  H11  C8   C7   109.33  3.000
 H7N  C9   C8   C7   113.40  3.000
 H7N  H14  C9   H13  106.03  3.000
 H7N  H14  C9   C10  109.59  3.000
 H7N  H13  C9   C10  109.66  3.000
 H7N  H14  C9   C8   109.27  3.000
 H7N  H13  C9   C8   109.28  3.000
 H7N  C10  C9   C8   112.79  3.000
 H7N  H17  C10  H16  107.42  3.000
 H7N  H17  C10  H15  107.64  3.000
 H7N  H16  C10  H15  107.64  3.000
 H7N  H17  C10  C9   111.14  3.000
 H7N  H16  C10  C9   111.06  3.000
 H7N  H15  C10  C9   111.74  3.000
 H7N  H19  C11  H18  106.73  3.000
 H7N  H19  C11  C12  109.10  3.000
 H7N  H18  C11  C12  109.70  3.000
 H7N  H19  C11  O4   111.37  3.000
 H7N  H18  C11  O4   110.48  3.000
 H7N  C12  C11  O4   109.42  3.000
 H7N  H21  C12  H20  106.70  3.000
 H7N  H21  C12  C13  109.39  3.000
 H7N  H20  C12  C13  109.66  3.000
 H7N  H21  C12  C11  109.38  3.000
 H7N  H20  C12  C11  109.41  3.000
 H7N  C13  C12  C11  112.14  3.000
 H7N  H23  C13  H22  106.08  3.000
 H7N  H23  C13  C12  109.42  3.000
 H7N  H22  C13  C12  109.58  3.000
 H7N  H23  C13  C1   109.51  3.000
 H7N  H22  C13  C1   109.41  3.000
 H7N  C12  C13  C1   112.63  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
 H7N  Var_01  C11  C12  C13  C1   179.08  30.0  1
 H7N  Var_02  C7   C6   C5   P1   178.36  30.0  1
 H7N  Var_03  C12  C11  O4   P1   163.30  30.0  3
 H7N  Var_04  C8   C7   C6   C5   179.17  30.0  1
 H7N  Var_05  C6   C5   P1   O3   -69.95  30.0  1
 H7N  Var_06  C9   C8   C7   C6   179.52  30.0  1
 H7N  Var_07  C10  C9   C8   C7   179.34  30.0  1
 H7N  Var_08  C13  C12  C11  O4   176.89  30.0  3
 H7N  Var_09  H15  C10  C9   C8   179.69  30.0  3
 H7N  Var_10  H1   C1   C13  C12  178.90  30.0  3

