# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:20:22 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: phosphono hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)O[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
 87O  87O  'phosphono hexadecanoate  '  ligand  55  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_87O
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
 87O  P    P  P     0   1.457    8.3184  -0.1328  -0.0831
 87O  O1   O  O2    0  -0.586    6.7926  -0.7043   0.0782
 87O  O2   O  O     0  -0.685    8.6709   0.3941  -1.4086
 87O  C    C  CH3   0  -0.662  -13.3474  -0.2217  -0.0531
 87O  O    O  O     0  -0.408    5.8224   1.2526  -0.3954
 87O  C1   C  CH2   0  -0.419  -12.0619   0.5928  -0.0086
 87O  C10  C  CH2   0  -0.413   -0.6337  -0.5778   0.0383
 87O  C11  C  CH2   0  -0.413    0.6553   0.2300  -0.0431
 87O  C12  C  CH2   0  -0.417    1.9114  -0.6285   0.0338
 87O  C13  C  CH2   0  -0.422    3.1884   0.1924  -0.0931
 87O  C14  C  CH2   0  -0.584    4.4325  -0.6715   0.0342
 87O  C15  C  C     0   0.614    5.7093   0.0927  -0.1237
 87O  C2   C  CH2   0  -0.406  -10.8119  -0.2795  -0.0108
 87O  C3   C  CH2   0  -0.412   -9.5156   0.5201   0.0237
 87O  C4   C  CH2   0  -0.412   -8.2688  -0.3563   0.0201
 87O  C5   C  CH2   0  -0.412   -6.9710   0.4416   0.0413
 87O  C6   C  CH2   0  -0.412   -5.7248  -0.4356   0.0411
 87O  C7   C  CH2   0  -0.412   -4.4275   0.3634   0.0386
 87O  C8   C  CH2   0  -0.412   -3.1796  -0.5113   0.0451
 87O  C9   C  CH2   0  -0.412   -1.8852   0.2912   0.0056
 87O  O3   O  OH1   0  -0.729    8.5116   0.9602   1.0516
 87O  O4   O  OH1   0  -0.723    9.0165  -1.4773   0.3977
 87O  H1   H  HCH3  0   0.215  -13.3884  -0.8410  -0.9515
 87O  H2   H  HCH3  0   0.215  -13.4208  -0.8884   0.8084
 87O  H3   H  HCH3  0   0.225  -14.2316   0.4169  -0.0524
 87O  H4   H  HCH2  0   0.210  -12.0282   1.2739  -0.8647
 87O  H5   H  HCH2  0   0.210  -12.0583   1.2272   0.8833
 87O  H6   H  HCH2  0   0.208   -0.6664  -1.2934  -0.7909
 87O  H7   H  HCH2  0   0.207   -0.6320  -1.1772   0.9558
 87O  H8   H  HCH2  0   0.209    0.6638   0.8039  -0.9766
 87O  H9   H  HCH2  0   0.210    0.6734   0.9685   0.7661
 87O  H10  H  HCH2  0   0.214    1.9185  -1.1772   0.9821
 87O  H11  H  HCH2  0   0.215    1.8850  -1.3866  -0.7564
 87O  H12  H  HCH2  0   0.230    3.1917   0.7098  -1.0559
 87O  H13  H  HCH2  0   0.230    3.1995   0.9688   0.6768
 87O  H14  H  HCH2  0   0.285    4.4559  -1.1810   1.0027
 87O  H15  H  HCH2  0   0.288    4.4307  -1.4712  -0.7145
 87O  H16  H  HCH2  0   0.206  -10.8440  -0.9584   0.8490
 87O  H17  H  HCH2  0   0.205  -10.8199  -0.9195  -0.9007
 87O  H18  H  HCH2  0   0.206   -9.4842   1.1978  -0.8370
 87O  H19  H  HCH2  0   0.206   -9.5067   1.1605   0.9131
 87O  H20  H  HCH2  0   0.206   -8.2964  -1.0291   0.8847
 87O  H21  H  HCH2  0   0.206   -8.2824  -1.0017  -0.8655
 87O  H22  H  HCH2  0   0.206   -6.9428   1.1108  -0.8262
 87O  H23  H  HCH2  0   0.206   -6.9572   1.0909   0.9241
 87O  H24  H  HCH2  0   0.206   -5.7451  -1.0947   0.9165
 87O  H25  H  HCH2  0   0.206   -5.7459  -1.0950  -0.8340
 87O  H26  H  HCH2  0   0.206   -4.4070   1.0174  -0.8406
 87O  H27  H  HCH2  0   0.206   -4.4080   1.0281   0.9098
 87O  H28  H  HCH2  0   0.206   -3.1870  -1.1479   0.9371
 87O  H29  H  HCH2  0   0.206   -3.2097  -1.1925  -0.8127
 87O  H30  H  HCH2  0   0.207   -1.8631   0.9882   0.8511
 87O  H31  H  HCH2  0   0.206   -1.8719   0.9120  -0.8976
 87O  H32  H  HOH1  0   0.503    8.4212   0.6583   1.9659
 87O  H33  H  HOH1  0   0.510    9.9738  -1.4937   0.2572

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
 87O  O2   P    double  1.469  0.020  1.469
 87O  P    O3   single  1.587  0.020  1.587
 87O  P    O4   single  1.589  0.020  1.589
 87O  P    O1   single  1.637  0.020  1.637
 87O  O    C15  double  1.197  0.020  1.197
 87O  O1   C15  single  1.360  0.020  1.360
 87O  C15  C14  single  1.496  0.020  1.496
 87O  C14  C13  single  1.520  0.020  1.520
 87O  C13  C12  single  1.523  0.020  1.523
 87O  C12  C11  single  1.523  0.020  1.523
 87O  C11  C10  single  1.523  0.020  1.523
 87O  C10  C9   single  1.524  0.020  1.524
 87O  C9   C8   single  1.523  0.020  1.523
 87O  C8   C7   single  1.524  0.020  1.524
 87O  C7   C6   single  1.524  0.020  1.524
 87O  C6   C5   single  1.524  0.020  1.524
 87O  C5   C4   single  1.524  0.020  1.524
 87O  C4   C3   single  1.524  0.020  1.524
 87O  C3   C2   single  1.523  0.020  1.523
 87O  C2   C1   single  1.524  0.020  1.524
 87O  C1   C    single  1.523  0.020  1.523
 87O  C    H1   single  0.970  0.020  1.090
 87O  C    H2   single  0.970  0.020  1.090
 87O  C    H3   single  0.970  0.020  1.090
 87O  C1   H4   single  0.970  0.020  1.090
 87O  C1   H5   single  0.970  0.020  1.090
 87O  C10  H6   single  0.970  0.020  1.090
 87O  C10  H7   single  0.970  0.020  1.090
 87O  C11  H8   single  0.970  0.020  1.090
 87O  C11  H9   single  0.970  0.020  1.090
 87O  C12  H10  single  0.970  0.020  1.090
 87O  C12  H11  single  0.970  0.020  1.090
 87O  C13  H12  single  0.970  0.020  1.090
 87O  C13  H13  single  0.970  0.020  1.090
 87O  C14  H14  single  0.970  0.020  1.090
 87O  C14  H15  single  0.970  0.020  1.090
 87O  C2   H16  single  0.970  0.020  1.090
 87O  C2   H17  single  0.970  0.020  1.090
 87O  C3   H18  single  0.970  0.020  1.090
 87O  C3   H19  single  0.970  0.020  1.090
 87O  C4   H20  single  0.970  0.020  1.090
 87O  C4   H21  single  0.970  0.020  1.090
 87O  C5   H22  single  0.970  0.020  1.090
 87O  C5   H23  single  0.970  0.020  1.090
 87O  C6   H24  single  0.970  0.020  1.090
 87O  C6   H25  single  0.970  0.020  1.090
 87O  C7   H26  single  0.970  0.020  1.090
 87O  C7   H27  single  0.970  0.020  1.090
 87O  C8   H28  single  0.970  0.020  1.090
 87O  C8   H29  single  0.970  0.020  1.090
 87O  C9   H30  single  0.970  0.020  1.090
 87O  C9   H31  single  0.970  0.020  1.090
 87O  O3   H32  single  0.850  0.020  0.980
 87O  O4   H33  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
 87O  O4   P    O3   108.23  3.000
 87O  O4   P    O2   118.09  3.000
 87O  O3   P    O2   111.64  3.000
 87O  O4   P    O1    94.83  3.000
 87O  O3   P    O1   106.46  3.000
 87O  O2   P    O1   115.95  3.000
 87O  C15  O1   P    121.55  3.000
 87O  H3   C    H2   107.61  3.000
 87O  H3   C    H1   107.59  3.000
 87O  H2   C    H1   107.48  3.000
 87O  H3   C    C1   111.79  3.000
 87O  H2   C    C1   111.12  3.000
 87O  H1   C    C1   111.05  3.000
 87O  H5   C1   H4   106.05  3.000
 87O  H5   C1   C2   109.28  3.000
 87O  H4   C1   C2   109.25  3.000
 87O  H5   C1   C    109.68  3.000
 87O  H4   C1   C    109.63  3.000
 87O  C2   C1   C    112.72  3.000
 87O  H7   C10  H6   106.04  3.000
 87O  H7   C10  C9   109.33  3.000
 87O  H6   C10  C9   109.37  3.000
 87O  H7   C10  C11  109.48  3.000
 87O  H6   C10  C11  109.34  3.000
 87O  C9   C10  C11  113.04  3.000
 87O  H9   C11  H8   106.02  3.000
 87O  H9   C11  C12  109.21  3.000
 87O  H8   C11  C12  109.38  3.000
 87O  H9   C11  C10  109.38  3.000
 87O  H8   C11  C10  109.26  3.000
 87O  C12  C11  C10  113.34  3.000
 87O  H11  C12  H10  106.14  3.000
 87O  H11  C12  C13  109.45  3.000
 87O  H10  C12  C13  109.67  3.000
 87O  H11  C12  C11  109.50  3.000
 87O  H10  C12  C11  109.35  3.000
 87O  C13  C12  C11  112.54  3.000
 87O  H13  C13  H12  106.50  3.000
 87O  H13  C13  C14  109.65  3.000
 87O  H12  C13  C14  109.90  3.000
 87O  H13  C13  C12  109.42  3.000
 87O  H12  C13  C12  109.33  3.000
 87O  C14  C13  C12  111.89  3.000
 87O  H15  C14  H14  105.37  3.000
 87O  H15  C14  C15  107.58  3.000
 87O  H14  C14  C15  108.23  3.000
 87O  H15  C14  C13  110.87  3.000
 87O  H14  C14  C13  110.86  3.000
 87O  C15  C14  C13  113.53  3.000
 87O  C14  C15  O    126.84  3.000
 87O  C14  C15  O1   111.39  3.000
 87O  O    C15  O1   121.77  3.000
 87O  H17  C2   H16  105.96  3.000
 87O  H17  C2   C3   109.34  3.000
 87O  H16  C2   C3   109.41  3.000
 87O  H17  C2   C1   109.23  3.000
 87O  H16  C2   C1   109.23  3.000
 87O  C3   C2   C1   113.42  3.000
 87O  H19  C3   H18  106.00  3.000
 87O  H19  C3   C4   109.35  3.000
 87O  H18  C3   C4   109.29  3.000
 87O  H19  C3   C2   109.39  3.000
 87O  H18  C3   C2   109.34  3.000
 87O  C4   C3   C2   113.22  3.000
 87O  H21  C4   H20  106.00  3.000
 87O  H21  C4   C5   109.28  3.000
 87O  H20  C4   C5   109.40  3.000
 87O  H21  C4   C3   109.29  3.000
 87O  H20  C4   C3   109.30  3.000
 87O  C5   C4   C3   113.31  3.000
 87O  H23  C5   H22  105.99  3.000
 87O  H23  C5   C6   109.32  3.000
 87O  H22  C5   C6   109.29  3.000
 87O  H23  C5   C4   109.40  3.000
 87O  H22  C5   C4   109.31  3.000
 87O  C6   C5   C4   113.27  3.000
 87O  H25  C6   H24  105.99  3.000
 87O  H25  C6   C7   109.31  3.000
 87O  H24  C6   C7   109.42  3.000
 87O  H25  C6   C5   109.31  3.000
 87O  H24  C6   C5   109.33  3.000
 87O  C7   C6   C5   113.23  3.000
 87O  H27  C7   H26  105.99  3.000
 87O  H27  C7   C8   109.28  3.000
 87O  H26  C7   C8   109.30  3.000
 87O  H27  C7   C6   109.39  3.000
 87O  H26  C7   C6   109.28  3.000
 87O  C8   C7   C6   113.35  3.000
 87O  H29  C8   H28  106.01  3.000
 87O  H29  C8   C9   109.30  3.000
 87O  H28  C8   C9   109.44  3.000
 87O  H29  C8   C7   109.33  3.000
 87O  H28  C8   C7   109.35  3.000
 87O  C9   C8   C7   113.16  3.000
 87O  H31  C9   H30  105.98  3.000
 87O  H31  C9   C8   109.26  3.000
 87O  H30  C9   C8   109.40  3.000
 87O  H31  C9   C10  109.31  3.000
 87O  H30  C9   C10  109.24  3.000
 87O  C8   C9   C10  113.38  3.000
 87O  H32  O3   P    116.71  3.000
 87O  H33  O4   P    113.89  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
 87O  Var_01  O    C15  O1   P      -1.86  30.0  3
 87O  Var_02  C13  C14  C15  O1    176.29  30.0  3
 87O  Var_03  C3   C2   C1   C     179.60  30.0  1
 87O  Var_04  C4   C3   C2   C1   -179.95  30.0  1
 87O  Var_05  C13  C12  C11  C10   178.21  30.0  1
 87O  Var_06  C7   C8   C9   C10   178.92  30.0  3
 87O  Var_07  C14  C13  C12  C11   178.01  30.0  1
 87O  Var_08  C8   C9   C10  C11   178.29  30.0  3
 87O  Var_09  C15  C14  C13  C12   178.37  30.0  1
 87O  Var_10  C9   C10  C11  C12   178.16  30.0  3
 87O  Var_11  O3   P    O1   C15    64.74  30.0  1
 87O  Var_12  C5   C4   C3   C2    179.45  30.0  1
 87O  Var_13  C6   C5   C4   C3    179.86  30.0  1
 87O  Var_14  C7   C6   C5   C4    179.03  30.0  1
 87O  Var_15  C8   C7   C6   C5    179.73  30.0  1
 87O  Var_16  C9   C8   C7   C6    178.49  30.0  1
 87O  Var_17  H1   C    C1   C2    -59.75  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
 87O  plan-1  O1   0.020
 87O  plan-1  O    0.020
 87O  plan-1  C14  0.020
 87O  plan-1  C15  0.020

