# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 03:30:11 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: octadecylphosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC[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
 6E0  6E0  'octadecylphosphonic acid '  ligand  61  22  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6E0
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
 6E0  C15   C  CH2   0  -0.414    4.0298   0.2015   0.0244
 6E0  C16   C  CH2   0  -0.407    5.2743  -0.6744  -0.0451
 6E0  C17   C  CH2   0  -0.432    6.5699   0.1216   0.0487
 6E0  C18   C  CH2   0  -0.758    7.7953  -0.7884  -0.0322
 6E0  C01   C  CH3   0  -0.662  -13.7795   0.5118   0.0133
 6E0  C02   C  CH2   0  -0.419  -12.5305  -0.3586  -0.0197
 6E0  C03   C  CH2   0  -0.406  -11.2436   0.4576   0.0018
 6E0  C04   C  CH2   0  -0.412   -9.9834  -0.3983  -0.0341
 6E0  C05   C  CH2   0  -0.412   -8.6995   0.4220  -0.0082
 6E0  C06   C  CH2   0  -0.412   -7.4378  -0.4313  -0.0499
 6E0  C07   C  CH2   0  -0.412   -6.1544   0.3895  -0.0155
 6E0  C08   C  CH2   0  -0.412   -4.8928  -0.4638  -0.0612
 6E0  C09   C  CH2   0  -0.412   -3.6088   0.3555  -0.0175
 6E0  C10   C  CH2   0  -0.412   -2.3487  -0.4996  -0.0688
 6E0  C11   C  CH2   0  -0.412   -1.0626   0.3155  -0.0113
 6E0  C12   C  CH2   0  -0.412    0.1947  -0.5435  -0.0702
 6E0  C13   C  CH2   0  -0.413    1.4838   0.2655   0.0022
 6E0  C14   C  CH2   0  -0.413    2.7367  -0.5992  -0.0636
 6E0  P19   P  P     0   1.372    9.3419   0.1142   0.1349
 6E0  O20   O  O     0  -0.721    9.5151   0.8973   1.3827
 6E0  O21   O  OH1   0  -0.747   10.4205  -1.0545  -0.1129
 6E0  O22   O  OH1   0  -0.754    9.4479   1.1155  -1.1240
 6E0  H152  H  HCH2  0   0.210    4.0400   0.7745   0.9584
 6E0  H151  H  HCH2  0   0.210    4.0584   0.9388  -0.7853
 6E0  H161  H  HCH2  0   0.215    5.2446  -1.4132   0.7631
 6E0  H162  H  HCH2  0   0.215    5.2663  -1.2452  -0.9801
 6E0  H172  H  HCH2  0   0.231    6.6018   0.8611  -0.7562
 6E0  H171  H  HCH2  0   0.233    6.5863   0.6818   0.9878
 6E0  H182  H  HCH2  0   0.283    7.7640  -1.5346   0.7663
 6E0  H181  H  HCH2  0   0.281    7.8012  -1.3388  -0.9773
 6E0  H012  H  HCH3  0   0.215  -13.8045   1.1279   0.9143
 6E0  H011  H  HCH3  0   0.215  -13.8125   1.1846  -0.8458
 6E0  H013  H  HCH3  0   0.225  -14.6905  -0.0877  -0.0018
 6E0  H021  H  HCH2  0   0.210  -12.5379  -1.0447   0.8328
 6E0  H022  H  HCH2  0   0.210  -12.5444  -0.9884  -0.9149
 6E0  H032  H  HCH2  0   0.206  -11.2385   1.1471  -0.8501
 6E0  H031  H  HCH2  0   0.205  -11.2297   1.0869   0.8991
 6E0  H041  H  HCH2  0   0.206   -9.9897  -1.0892   0.8165
 6E0  H042  H  HCH2  0   0.206   -9.9957  -1.0252  -0.9330
 6E0  H051  H  HCH2  0   0.206   -8.6953   1.1167  -0.8557
 6E0  H052  H  HCH2  0   0.206   -8.6863   1.0454   0.8932
 6E0  H061  H  HCH2  0   0.206   -7.4442  -1.1298   0.7946
 6E0  H062  H  HCH2  0   0.206   -7.4486  -1.0503  -0.9543
 6E0  H071  H  HCH2  0   0.206   -6.1489   1.0904  -0.8578
 6E0  H072  H  HCH2  0   0.206   -6.1427   1.0059   0.8908
 6E0  H081  H  HCH2  0   0.206   -4.9014  -1.1685   0.7779
 6E0  H082  H  HCH2  0   0.206   -4.9020  -1.0764  -0.9700
 6E0  H091  H  HCH2  0   0.206   -3.6009   1.0639  -0.8535
 6E0  H092  H  HCH2  0   0.206   -3.5978   0.9640   0.8941
 6E0  H101  H  HCH2  0   0.206   -2.3617  -1.2138   0.7622
 6E0  H102  H  HCH2  0   0.206   -2.3563  -1.1017  -0.9847
 6E0  H112  H  HCH2  0   0.206   -1.0502   1.0345  -0.8381
 6E0  H111  H  HCH2  0   0.206   -1.0521   0.9120   0.9081
 6E0  H121  H  HCH2  0   0.206    0.1762  -1.2683   0.7514
 6E0  H122  H  HCH2  0   0.206    0.1875  -1.1338  -0.9937
 6E0  H131  H  HCH2  0   0.207    1.5025   0.9947  -0.8156
 6E0  H132  H  HCH2  0   0.206    1.4938   0.8502   0.9292
 6E0  H142  H  HCH2  0   0.207    2.7298  -1.1764  -0.9952
 6E0  H141  H  HCH2  0   0.208    2.7109  -1.3351   0.7478
 6E0  H211  H  HOH1  0   0.492   11.3347  -0.7910   0.0595
 6E0  H221  H  HOH1  0   0.488    9.3772   0.6972  -1.9919

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
 6E0  O21  P19   single  1.609  0.020  1.609
 6E0  P19  O22   single  1.612  0.020  1.612
 6E0  P19  O20   double  1.483  0.020  1.483
 6E0  P19  C18   single  1.798  0.020  1.798
 6E0  C18  C17   single  1.528  0.020  1.528
 6E0  C17  C16   single  1.523  0.020  1.523
 6E0  C01  C02   single  1.523  0.020  1.523
 6E0  C16  C15   single  1.523  0.020  1.523
 6E0  C02  C03   single  1.524  0.020  1.524
 6E0  C15  C14   single  1.523  0.020  1.523
 6E0  C03  C04   single  1.524  0.020  1.524
 6E0  C14  C13   single  1.524  0.020  1.524
 6E0  C05  C04   single  1.524  0.020  1.524
 6E0  C05  C06   single  1.524  0.020  1.524
 6E0  C13  C12   single  1.524  0.020  1.524
 6E0  C07  C06   single  1.524  0.020  1.524
 6E0  C07  C08   single  1.524  0.020  1.524
 6E0  C10  C09   single  1.524  0.020  1.524
 6E0  C10  C11   single  1.524  0.020  1.524
 6E0  C12  C11   single  1.524  0.020  1.524
 6E0  C08  C09   single  1.524  0.020  1.524
 6E0  C15  H152  single  0.970  0.020  1.090
 6E0  C15  H151  single  0.970  0.020  1.090
 6E0  C16  H161  single  0.970  0.020  1.090
 6E0  C16  H162  single  0.970  0.020  1.090
 6E0  C17  H172  single  0.970  0.020  1.090
 6E0  C17  H171  single  0.970  0.020  1.090
 6E0  C18  H182  single  0.970  0.020  1.090
 6E0  C18  H181  single  0.970  0.020  1.090
 6E0  C01  H012  single  0.970  0.020  1.090
 6E0  C01  H011  single  0.970  0.020  1.090
 6E0  C01  H013  single  0.970  0.020  1.090
 6E0  C02  H021  single  0.970  0.020  1.090
 6E0  C02  H022  single  0.970  0.020  1.090
 6E0  C03  H032  single  0.970  0.020  1.090
 6E0  C03  H031  single  0.970  0.020  1.090
 6E0  C04  H041  single  0.970  0.020  1.090
 6E0  C04  H042  single  0.970  0.020  1.090
 6E0  C05  H051  single  0.970  0.020  1.090
 6E0  C05  H052  single  0.970  0.020  1.090
 6E0  C06  H061  single  0.970  0.020  1.090
 6E0  C06  H062  single  0.970  0.020  1.090
 6E0  C07  H071  single  0.970  0.020  1.090
 6E0  C07  H072  single  0.970  0.020  1.090
 6E0  C08  H081  single  0.970  0.020  1.090
 6E0  C08  H082  single  0.970  0.020  1.090
 6E0  C09  H091  single  0.970  0.020  1.090
 6E0  C09  H092  single  0.970  0.020  1.090
 6E0  C10  H101  single  0.970  0.020  1.090
 6E0  C10  H102  single  0.970  0.020  1.090
 6E0  C11  H112  single  0.970  0.020  1.090
 6E0  C11  H111  single  0.970  0.020  1.090
 6E0  C12  H121  single  0.970  0.020  1.090
 6E0  C12  H122  single  0.970  0.020  1.090
 6E0  C13  H131  single  0.970  0.020  1.090
 6E0  C13  H132  single  0.970  0.020  1.090
 6E0  C14  H142  single  0.970  0.020  1.090
 6E0  C14  H141  single  0.970  0.020  1.090
 6E0  O21  H211  single  0.850  0.020  0.980
 6E0  O22  H221  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
 6E0  H151  C15  H152  106.12  3.000
 6E0  H151  C15  C14   109.46  3.000
 6E0  H152  C15  C14   109.39  3.000
 6E0  H151  C15  C16   109.38  3.000
 6E0  H152  C15  C16   109.39  3.000
 6E0  C14   C15  C16   112.87  3.000
 6E0  H162  C16  H161  106.15  3.000
 6E0  H162  C16  C17   109.33  3.000
 6E0  H161  C16  C17   109.27  3.000
 6E0  H162  C16  C15   109.42  3.000
 6E0  H161  C16  C15   109.39  3.000
 6E0  C17   C16  C15   113.05  3.000
 6E0  H171  C17  H172  106.57  3.000
 6E0  H171  C17  C18   109.78  3.000
 6E0  H172  C17  C18   109.89  3.000
 6E0  H171  C17  C16   109.47  3.000
 6E0  H172  C17  C16   109.45  3.000
 6E0  C18   C17  C16   111.56  3.000
 6E0  H181  C18  H182  106.72  3.000
 6E0  H181  C18  P19   109.16  3.000
 6E0  H182  C18  P19   107.41  3.000
 6E0  H181  C18  C17   110.47  3.000
 6E0  H182  C18  C17   110.17  3.000
 6E0  P19   C18  C17   112.69  3.000
 6E0  H013  C01  H011  107.61  3.000
 6E0  H013  C01  H012  107.61  3.000
 6E0  H011  C01  H012  107.51  3.000
 6E0  H013  C01  C02   111.76  3.000
 6E0  H011  C01  C02   111.10  3.000
 6E0  H012  C01  C02   111.06  3.000
 6E0  H022  C02  H021  106.04  3.000
 6E0  H022  C02  C03   109.29  3.000
 6E0  H021  C02  C03   109.29  3.000
 6E0  H022  C02  C01   109.65  3.000
 6E0  H021  C02  C01   109.63  3.000
 6E0  C03   C02  C01   112.72  3.000
 6E0  H031  C03  H032  105.96  3.000
 6E0  H031  C03  C04   109.35  3.000
 6E0  H032  C03  C04   109.35  3.000
 6E0  H031  C03  C02   109.25  3.000
 6E0  H032  C03  C02   109.26  3.000
 6E0  C04   C03  C02   113.41  3.000
 6E0  H042  C04  H041  106.01  3.000
 6E0  H042  C04  C05   109.35  3.000
 6E0  H041  C04  C05   109.33  3.000
 6E0  H042  C04  C03   109.35  3.000
 6E0  H041  C04  C03   109.34  3.000
 6E0  C05   C04  C03   113.21  3.000
 6E0  H052  C05  H051  105.99  3.000
 6E0  H052  C05  C06   109.33  3.000
 6E0  H051  C05  C06   109.31  3.000
 6E0  H052  C05  C04   109.29  3.000
 6E0  H051  C05  C04   109.35  3.000
 6E0  C06   C05  C04   113.31  3.000
 6E0  H062  C06  H061  106.01  3.000
 6E0  H062  C06  C07   109.34  3.000
 6E0  H061  C06  C07   109.32  3.000
 6E0  H062  C06  C05   109.31  3.000
 6E0  H061  C06  C05   109.33  3.000
 6E0  C07   C06  C05   113.27  3.000
 6E0  H072  C07  H071  106.01  3.000
 6E0  H072  C07  C08   109.32  3.000
 6E0  H071  C07  C08   109.32  3.000
 6E0  H072  C07  C06   109.31  3.000
 6E0  H071  C07  C06   109.35  3.000
 6E0  C08   C07  C06   113.27  3.000
 6E0  H082  C08  H081  105.98  3.000
 6E0  H082  C08  C09   109.35  3.000
 6E0  H081  C08  C09   109.30  3.000
 6E0  H082  C08  C07   109.33  3.000
 6E0  H081  C08  C07   109.30  3.000
 6E0  C09   C08  C07   113.31  3.000
 6E0  H092  C09  H091  106.00  3.000
 6E0  H092  C09  C10   109.34  3.000
 6E0  H091  C09  C10   109.34  3.000
 6E0  H092  C09  C08   109.32  3.000
 6E0  H091  C09  C08   109.38  3.000
 6E0  C10   C09  C08   113.21  3.000
 6E0  H102  C10  H101  106.00  3.000
 6E0  H102  C10  C11   109.34  3.000
 6E0  H101  C10  C11   109.27  3.000
 6E0  H102  C10  C09   109.31  3.000
 6E0  H101  C10  C09   109.29  3.000
 6E0  C11   C10  C09   113.36  3.000
 6E0  H111  C11  H112  106.01  3.000
 6E0  H111  C11  C12   109.35  3.000
 6E0  H112  C11  C12   109.35  3.000
 6E0  H111  C11  C10   109.32  3.000
 6E0  H112  C11  C10   109.40  3.000
 6E0  C12   C11  C10   113.16  3.000
 6E0  H122  C12  H121  105.99  3.000
 6E0  H122  C12  C13   109.36  3.000
 6E0  H121  C12  C13   109.26  3.000
 6E0  H122  C12  C11   109.31  3.000
 6E0  H121  C12  C11   109.26  3.000
 6E0  C13   C12  C11   113.38  3.000
 6E0  H132  C13  H131  106.02  3.000
 6E0  H132  C13  C14   109.37  3.000
 6E0  H131  C13  C14   109.35  3.000
 6E0  H132  C13  C12   109.34  3.000
 6E0  H131  C13  C12   109.41  3.000
 6E0  C14   C13  C12   113.10  3.000
 6E0  H141  C14  H142  106.00  3.000
 6E0  H141  C14  C13   109.26  3.000
 6E0  H142  C14  C13   109.30  3.000
 6E0  H141  C14  C15   109.28  3.000
 6E0  H142  C14  C15   109.34  3.000
 6E0  C13   C14  C15   113.40  3.000
 6E0  O22   P19  O21   106.67  3.000
 6E0  O22   P19  O20   108.74  3.000
 6E0  O21   P19  O20   115.76  3.000
 6E0  O20   P19  C18   116.32  3.000
 6E0  O22   P19  C18   107.20  3.000
 6E0  O21   P19  C18   101.40  3.000
 6E0  H211  O21  P19   114.10  3.000
 6E0  H221  O22  P19   115.32  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
 6E0  Var_01  C18   C17  C16  C15  -179.69  30.0  1
 6E0  Var_02  C12   C13  C14  C15  -179.34  30.0  3
 6E0  Var_03  P19   C18  C17  C16  -177.94  30.0  1
 6E0  Var_04  C13   C14  C15  C16  -179.89  30.0  3
 6E0  Var_05  O21   P19  C18  C17  -175.38  30.0  2
 6E0  Var_06  C14   C15  C16  C17  -179.75  30.0  3
 6E0  Var_07  C04   C03  C02  C01  -179.87  30.0  3
 6E0  Var_08  C05   C04  C03  C02  -179.83  30.0  3
 6E0  Var_09  C06   C05  C04  C03  -179.76  30.0  1
 6E0  Var_10  C07   C06  C05  C04  -179.65  30.0  3
 6E0  Var_11  C08   C07  C06  C05  -179.83  30.0  1
 6E0  Var_12  C09   C08  C07  C06  -179.61  30.0  3
 6E0  Var_13  C10   C09  C08  C07  -179.78  30.0  3
 6E0  Var_14  C11   C10  C09  C08  -179.43  30.0  1
 6E0  Var_15  C12   C11  C10  C09  -179.70  30.0  3
 6E0  Var_16  C13   C12  C11  C10  -179.37  30.0  1
 6E0  Var_17  C14   C13  C12  C11  -179.74  30.0  1
 6E0  Var_18  H012  C01  C02  C03   -59.78  30.0  3

