# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:12:27 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  37  14  .  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_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  -0.661  -6.6221   1.1102   0.5767
 H7N  P1   P  P     0   1.379  -0.5753  -0.6871  -0.2662
 H7N  C5   C  CH2   0  -0.745   0.8093   0.4599  -0.2105
 H7N  O3   O  O     0  -0.722  -0.5454  -1.7082  -1.3423
 H7N  C6   C  CH2   0  -0.432   2.1516  -0.2571  -0.0684
 H7N  C7   C  CH2   0  -0.407   3.3211   0.7196  -0.0859
 H7N  O4   O  O2    0  -0.600  -1.8315   0.3119  -0.2978
 H7N  C8   C  CH2   0  -0.408   4.6689   0.0253   0.0588
 H7N  C9   C  CH2   0  -0.420   5.8478   0.9907   0.0309
 H7N  C10  C  CH3   0  -0.662   7.1879   0.2871   0.1949
 H7N  C11  C  CH2   0  -0.152  -3.1547  -0.1866  -0.5562
 H7N  C12  C  CH2   0  -0.452  -4.1610   0.6844   0.1633
 H7N  C13  C  CH2   0  -0.432  -5.5916   0.2718  -0.1661
 H7N  H1   H  HCH3  0   0.230  -7.6382   0.8137   0.3163
 H7N  H2   H  HCH3  0   0.220  -6.5127   1.0027   1.6573
 H7N  H3   H  HCH3  0   0.219  -6.5160   2.1700   0.3386
 H7N  H4   H  HCH2  0   0.284   0.7860   1.0424  -1.1357
 H7N  H5   H  HCH2  0   0.282   0.6607   1.1665   0.6104
 H7N  H7   H  HCH2  0   0.231   2.1706  -0.8298   0.8629
 H7N  H8   H  HCH2  0   0.233   2.2711  -0.9794  -0.8800
 H7N  H9   H  HCH2  0   0.215   3.3016   1.2912  -1.0202
 H7N  H10  H  HCH2  0   0.215   3.1966   1.4489   0.7215
 H7N  H11  H  HCH2  0   0.209   4.6868  -0.5416   0.9965
 H7N  H12  H  HCH2  0   0.210   4.7864  -0.7119  -0.7431
 H7N  H13  H  HCH2  0   0.211   5.8368   1.5474  -0.9115
 H7N  H14  H  HCH2  0   0.211   5.7244   1.7342   0.8241
 H7N  H15  H  HCH3  0   0.226   8.0195   0.9920   0.1647
 H7N  H16  H  HCH3  0   0.216   7.2382  -0.2435   1.1477
 H7N  H17  H  HCH3  0   0.216   7.3478  -0.4469  -0.5975
 H7N  H18  H  HCH2  0   0.232  -3.3280  -0.1681  -1.6349
 H7N  H19  H  HCH2  0   0.225  -3.2551  -1.2244  -0.2247
 H7N  H20  H  HCH2  0   0.226  -3.9964   0.6175   1.2428
 H7N  H21  H  HCH2  0   0.229  -4.0085   1.7299  -0.1199
 H7N  H22  H  HCH2  0   0.220  -5.7347  -0.7843   0.0804
 H7N  H23  H  HCH2  0   0.220  -5.7543   0.3583  -1.2443
 H7N  O1   O  OH1   0  -0.753  -0.6370  -1.4428   1.1575
 H7N  H6   H  HOH1  0   0.487  -0.6612  -0.8660   1.9319

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  1.522  0.020  1.522
 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  1.528  0.020  1.528
 H7N  C5   P1   single  1.799  0.020  1.799
 H7N  O3   P1   double  1.484  0.020  1.484
 H7N  P1   O4   single  1.605  0.020  1.605
 H7N  O4   C11  single  1.437  0.020  1.437
 H7N  C11  C12  single  1.513  0.020  1.513
 H7N  C12  C13  single  1.525  0.020  1.525
 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   single  1.613  0.020  1.613
 H7N  O1   H6   single  0.850  0.020  0.980

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   107.57  3.000
 H7N  H3   C1   H1   107.62  3.000
 H7N  H2   C1   H1   107.65  3.000
 H7N  H3   C1   C13  111.26  3.000
 H7N  H2   C1   C13  111.16  3.000
 H7N  H1   C1   C13  111.39  3.000
 H7N  O1   P1   O4   106.20  3.000
 H7N  O1   P1   O3   108.57  3.000
 H7N  O4   P1   O3   115.45  3.000
 H7N  O1   P1   C5   107.50  3.000
 H7N  O4   P1   C5   101.89  3.000
 H7N  O3   P1   C5   116.47  3.000
 H7N  H5   C5   H4   106.74  3.000
 H7N  H5   C5   C6   110.66  3.000
 H7N  H4   C5   C6   110.32  3.000
 H7N  H5   C5   P1   109.32  3.000
 H7N  H4   C5   P1   107.28  3.000
 H7N  C6   C5   P1   112.32  3.000
 H7N  H8   C6   H7   106.52  3.000
 H7N  H8   C6   C7   109.34  3.000
 H7N  H7   C6   C7   109.40  3.000
 H7N  H8   C6   C5   109.70  3.000
 H7N  H7   C6   C5   109.89  3.000
 H7N  C7   C6   C5   111.85  3.000
 H7N  H10  C7   H9   106.22  3.000
 H7N  H10  C7   C8   109.52  3.000
 H7N  H9   C7   C8   109.55  3.000
 H7N  H10  C7   C6   109.34  3.000
 H7N  H9   C7   C6   109.30  3.000
 H7N  C8   C7   C6   112.70  3.000
 H7N  C11  O4   P1   120.54  3.000
 H7N  H12  C8   H11  106.05  3.000
 H7N  H12  C8   C9   109.26  3.000
 H7N  H11  C8   C9   109.32  3.000
 H7N  H12  C8   C7   109.39  3.000
 H7N  H11  C8   C7   109.36  3.000
 H7N  C9   C8   C7   113.20  3.000
 H7N  H14  C9   H13  106.11  3.000
 H7N  H14  C9   C10  109.58  3.000
 H7N  H13  C9   C10  109.68  3.000
 H7N  H14  C9   C8   109.26  3.000
 H7N  H13  C9   C8   109.28  3.000
 H7N  C10  C9   C8   112.71  3.000
 H7N  H17  C10  H16  107.45  3.000
 H7N  H17  C10  H15  107.62  3.000
 H7N  H16  C10  H15  107.65  3.000
 H7N  H17  C10  C9   111.18  3.000
 H7N  H16  C10  C9   111.05  3.000
 H7N  H15  C10  C9   111.69  3.000
 H7N  H19  C11  H18  107.49  3.000
 H7N  H19  C11  C12  109.93  3.000
 H7N  H18  C11  C12  110.75  3.000
 H7N  H19  C11  O4   111.04  3.000
 H7N  H18  C11  O4   108.52  3.000
 H7N  C12  C11  O4   109.10  3.000
 H7N  H21  C12  H20  107.03  3.000
 H7N  H21  C12  C13  109.48  3.000
 H7N  H20  C12  C13  109.74  3.000
 H7N  H21  C12  C11  109.53  3.000
 H7N  H20  C12  C11  109.51  3.000
 H7N  C13  C12  C11  111.44  3.000
 H7N  H23  C13  H22  106.20  3.000
 H7N  H23  C13  C12  109.33  3.000
 H7N  H22  C13  C12  109.59  3.000
 H7N  H23  C13  C1   109.68  3.000
 H7N  H22  C13  C1   109.47  3.000
 H7N  C12  C13  C1   112.38  3.000
 H7N  H6   O1   P1   115.39  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   178.43  30.0  1
 H7N  Var_02  C7   C6   C5   P1   177.41  30.0  1
 H7N  Var_03  C12  C11  O4   P1   149.76  30.0  3
 H7N  Var_04  C8   C7   C6   C5   179.82  30.0  1
 H7N  Var_05  C6   C5   P1   O3   -57.71  30.0  1
 H7N  Var_06  C9   C8   C7   C6   179.51  30.0  1
 H7N  Var_07  C10  C9   C8   C7   179.23  30.0  1
 H7N  Var_08  C13  C12  C11  O4   175.36  30.0  3
 H7N  Var_09  H15  C10  C9   C8   179.56  30.0  3
 H7N  Var_10  H1   C1   C13  C12  179.00  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
 H7N  chir_01  P1  O3  O4  O1  both

