# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 23:05:44 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: dodecyl 2-(trimethylazaniumyl)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C
#
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
 DPV  DPV  'dodecyl 2-(trimethylazaniumyl)ethyl phosphate'  ligand  61  23  .  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_DPV
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
 DPV  N     N  NT     1  -0.378  -6.9665   1.6158   0.0855
 DPV  P     P  P      0   1.359  -3.9038  -1.1573  -0.5257
 DPV  C1    C  CH2    0  -0.126  -1.2724  -1.1314  -0.1871
 DPV  C2    C  CH2    0  -0.461  -0.1175  -0.1509  -0.1680
 DPV  C3    C  CH2    0  -0.426   1.2281  -0.8637  -0.1090
 DPV  C4    C  CH2    0  -0.187  -6.0977  -0.6963   0.8401
 DPV  C5    C  CH2    0  -0.340  -6.8626   0.5665   1.1636
 DPV  C6    C  CH3    0  -0.569  -7.4612   1.0302  -1.1915
 DPV  C7    C  CH3    0  -0.547  -7.9476   2.6319   0.5617
 DPV  C8    C  CH3    0  -0.547  -5.6635   2.3004  -0.1628
 DPV  C15   C  CH2    0  -0.411   2.4085   0.0997  -0.1101
 DPV  C16   C  CH2    0  -0.412   3.7575  -0.6055  -0.0493
 DPV  C17   C  CH2    0  -0.412   4.9386   0.3571  -0.0589
 DPV  C18   C  CH2    0  -0.412   6.2885  -0.3455   0.0135
 DPV  C19   C  CH2    0  -0.412   7.4695   0.6174   0.0033
 DPV  O1P   O  OP    -1  -0.779  -4.4877  -0.6198  -1.8011
 DPV  C20   C  CH2    0  -0.412   8.8198  -0.0847   0.0758
 DPV  C21   C  CH2    0  -0.406  10.0003   0.8784   0.0676
 DPV  C22   C  CH2    0  -0.419  11.3519   0.1781   0.1398
 DPV  C23   C  CH3    0  -0.663  12.5222   1.1520   0.1335
 DPV  O2P   O  O      0  -0.785  -3.7823  -2.6338  -0.3172
 DPV  O3P   O  O2     0  -0.623  -2.4927  -0.4013  -0.2200
 DPV  O4P   O  O2     0  -0.612  -4.7118  -0.4688   0.7415
 DPV  H1    H  HCH2   0   0.203  -1.1807  -1.7862  -1.0599
 DPV  H1A   H  HCH2   0   0.203  -1.2335  -1.7722   0.6999
 DPV  H2    H  HCH2   0   0.220  -0.1599   0.4780  -1.0627
 DPV  H2A   H  HCH2   0   0.221  -0.2175   0.5172   0.6935
 DPV  H3    H  HCH2   0   0.213   1.2732  -1.4912   0.7879
 DPV  H3A   H  HCH2   0   0.213   1.3194  -1.5460  -0.9613
 DPV  H4    H  HCH2   0   0.261  -6.3038  -1.3742   1.6743
 DPV  H4A   H  HCH2   0   0.237  -6.5158  -1.1771  -0.0494
 DPV  H5    H  HCH2   0   0.303  -6.4404   1.0619   2.0379
 DPV  H5A   H  HCH2   0   0.301  -7.8863   0.2782   1.4035
 DPV  H6    H  HCH3   0   0.290  -8.3760   0.4750  -1.0003
 DPV  H6A   H  HCH3   0   0.294  -7.6645   1.8401  -1.8875
 DPV  H6B   H  HCH3   0   0.301  -6.6990   0.3792  -1.6115
 DPV  H7    H  HCH3   0   0.294  -7.6035   3.0500   1.5044
 DPV  H7A   H  HCH3   0   0.293  -8.0294   3.4223  -0.1790
 DPV  H7B   H  HCH3   0   0.294  -8.9164   2.1601   0.7016
 DPV  H8    H  HCH3   0   0.297  -4.9841   1.6251  -0.6674
 DPV  H8A   H  HCH3   0   0.284  -5.8497   3.1636  -0.7963
 DPV  H8B   H  HCH3   0   0.286  -5.2434   2.6272   0.7840
 DPV  H15   H  HCH2   0   0.209   2.3651   0.7240  -1.0095
 DPV  H15A  H  HCH2   0   0.209   2.3172   0.7856   0.7393
 DPV  H16   H  HCH2   0   0.207   3.8030  -1.2276   0.8516
 DPV  H16A  H  HCH2   0   0.207   3.8449  -1.2946  -0.8968
 DPV  H17   H  HCH2   0   0.206   4.8976   0.9715  -0.9655
 DPV  H17A  H  HCH2   0   0.206   4.8452   1.0537   0.7818
 DPV  H18   H  HCH2   0   0.206   6.3303  -0.9608   0.9194
 DPV  H18A  H  HCH2   0   0.206   6.3814  -1.0411  -0.8282
 DPV  H19   H  HCH2   0   0.206   7.4283   1.2326  -0.9028
 DPV  H19A  H  HCH2   0   0.206   7.3758   1.3132   0.8447
 DPV  H20   H  HCH2   0   0.206   8.8607  -0.7009   0.9812
 DPV  H20A  H  HCH2   0   0.206   8.9130  -0.7797  -0.7663
 DPV  H21   H  HCH2   0   0.205   9.9599   1.4951  -0.8377
 DPV  H21A  H  HCH2   0   0.205   9.9069   1.5735   0.9098
 DPV  H22   H  HCH2   0   0.210  11.3917  -0.4392   1.0430
 DPV  H22A  H  HCH2   0   0.210  11.4455  -0.5145  -0.7027
 DPV  H23   H  HCH3   0   0.216  12.4706   1.8330   0.9849
 DPV  H23A  H  HCH3   0   0.225  13.4797   0.6323   0.1833
 DPV  H23B  H  HCH3   0   0.216  12.5229   1.7591  -0.7739

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
 DPV  N    C5    single  1.508  0.020  1.508
 DPV  N    C6    single  1.489  0.020  1.489
 DPV  N    C7    single  1.491  0.020  1.491
 DPV  N    C8    single  1.493  0.020  1.493
 DPV  P    O1P   deloc   1.502  0.020  1.502
 DPV  P    O2P   deloc   1.496  0.020  1.496
 DPV  P    O3P   single  1.630  0.020  1.630
 DPV  P    O4P   single  1.653  0.020  1.653
 DPV  C1   C2    single  1.515  0.020  1.515
 DPV  C1   O3P   single  1.422  0.020  1.422
 DPV  C2   C3    single  1.524  0.020  1.524
 DPV  C3   C15   single  1.524  0.020  1.524
 DPV  C4   C5    single  1.511  0.020  1.511
 DPV  C4   O4P   single  1.408  0.020  1.408
 DPV  C15  C16   single  1.523  0.020  1.523
 DPV  C16  C17   single  1.524  0.020  1.524
 DPV  C17  C18   single  1.524  0.020  1.524
 DPV  C18  C19   single  1.524  0.020  1.524
 DPV  C19  C20   single  1.524  0.020  1.524
 DPV  C20  C21   single  1.524  0.020  1.524
 DPV  C21  C22   single  1.524  0.020  1.524
 DPV  C22  C23   single  1.523  0.020  1.523
 DPV  C1   H1    single  0.970  0.020  1.090
 DPV  C1   H1A   single  0.970  0.020  1.090
 DPV  C2   H2    single  0.970  0.020  1.090
 DPV  C2   H2A   single  0.970  0.020  1.090
 DPV  C3   H3    single  0.970  0.020  1.090
 DPV  C3   H3A   single  0.970  0.020  1.090
 DPV  C4   H4    single  0.970  0.020  1.090
 DPV  C4   H4A   single  0.970  0.020  1.090
 DPV  C5   H5    single  0.970  0.020  1.090
 DPV  C5   H5A   single  0.970  0.020  1.090
 DPV  C6   H6    single  0.970  0.020  1.090
 DPV  C6   H6A   single  0.970  0.020  1.090
 DPV  C6   H6B   single  0.970  0.020  1.090
 DPV  C7   H7    single  0.970  0.020  1.090
 DPV  C7   H7A   single  0.970  0.020  1.090
 DPV  C7   H7B   single  0.970  0.020  1.090
 DPV  C8   H8    single  0.970  0.020  1.090
 DPV  C8   H8A   single  0.970  0.020  1.090
 DPV  C8   H8B   single  0.970  0.020  1.090
 DPV  C15  H15   single  0.970  0.020  1.090
 DPV  C15  H15A  single  0.970  0.020  1.090
 DPV  C16  H16   single  0.970  0.020  1.090
 DPV  C16  H16A  single  0.970  0.020  1.090
 DPV  C17  H17   single  0.970  0.020  1.090
 DPV  C17  H17A  single  0.970  0.020  1.090
 DPV  C18  H18   single  0.970  0.020  1.090
 DPV  C18  H18A  single  0.970  0.020  1.090
 DPV  C19  H19   single  0.970  0.020  1.090
 DPV  C19  H19A  single  0.970  0.020  1.090
 DPV  C20  H20   single  0.970  0.020  1.090
 DPV  C20  H20A  single  0.970  0.020  1.090
 DPV  C21  H21   single  0.970  0.020  1.090
 DPV  C21  H21A  single  0.970  0.020  1.090
 DPV  C22  H22   single  0.970  0.020  1.090
 DPV  C22  H22A  single  0.970  0.020  1.090
 DPV  C23  H23   single  0.970  0.020  1.090
 DPV  C23  H23A  single  0.970  0.020  1.090
 DPV  C23  H23B  single  0.970  0.020  1.090

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
 DPV  C8    N    C7    108.37  3.000
 DPV  C8    N    C6    109.13  3.000
 DPV  C7    N    C6    108.86  3.000
 DPV  C8    N    C5    112.20  3.000
 DPV  C7    N    C5    106.93  3.000
 DPV  C6    N    C5    111.24  3.000
 DPV  O4P   P    O3P    94.95  3.000
 DPV  O4P   P    O2P   110.12  3.000
 DPV  O3P   P    O2P   111.18  3.000
 DPV  O4P   P    O1P   108.17  3.000
 DPV  O3P   P    O1P   109.25  3.000
 DPV  O2P   P    O1P   120.20  3.000
 DPV  H1A   C1   H1    107.02  3.000
 DPV  H1A   C1   O3P   110.47  3.000
 DPV  H1    C1   O3P   111.12  3.000
 DPV  H1A   C1   C2    109.96  3.000
 DPV  H1    C1   C2    109.47  3.000
 DPV  O3P   C1   C2    108.79  3.000
 DPV  H2A   C2   H2    106.80  3.000
 DPV  H2A   C2   C3    109.61  3.000
 DPV  H2    C2   C3    109.55  3.000
 DPV  H2A   C2   C1    109.59  3.000
 DPV  H2    C2   C1    109.39  3.000
 DPV  C3    C2   C1    111.77  3.000
 DPV  H3A   C3   H3    106.07  3.000
 DPV  H3A   C3   C15   109.19  3.000
 DPV  H3    C3   C15   109.32  3.000
 DPV  H3A   C3   C2    109.56  3.000
 DPV  H3    C3   C2    109.63  3.000
 DPV  C15   C3   C2    112.85  3.000
 DPV  H4A   C4   H4    105.99  3.000
 DPV  H4A   C4   O4P   112.96  3.000
 DPV  H4    C4   O4P   109.80  3.000
 DPV  H4A   C4   C5    110.35  3.000
 DPV  H4    C4   C5    105.01  3.000
 DPV  O4P   C4   C5    112.22  3.000
 DPV  H5A   C5   H5    107.90  3.000
 DPV  H5A   C5   C4    107.54  3.000
 DPV  H5    C5   C4    110.82  3.000
 DPV  H5A   C5   N     106.05  3.000
 DPV  H5    C5   N     106.49  3.000
 DPV  C4    C5   N     117.59  3.000
 DPV  H6B   C6   H6A   109.27  3.000
 DPV  H6B   C6   H6    110.61  3.000
 DPV  H6A   C6   H6    109.62  3.000
 DPV  H6B   C6   N     109.51  3.000
 DPV  H6A   C6   N     108.55  3.000
 DPV  H6    C6   N     109.24  3.000
 DPV  H7B   C7   H7A   109.67  3.000
 DPV  H7B   C7   H7    109.73  3.000
 DPV  H7A   C7   H7    109.59  3.000
 DPV  H7B   C7   N     109.39  3.000
 DPV  H7A   C7   N     109.13  3.000
 DPV  H7    C7   N     109.32  3.000
 DPV  H8B   C8   H8A   109.59  3.000
 DPV  H8B   C8   H8    110.56  3.000
 DPV  H8A   C8   H8    109.34  3.000
 DPV  H8B   C8   N     109.31  3.000
 DPV  H8A   C8   N     108.16  3.000
 DPV  H8    C8   N     109.83  3.000
 DPV  H15A  C15  H15   106.04  3.000
 DPV  H15A  C15  C16   109.43  3.000
 DPV  H15   C15  C16   109.36  3.000
 DPV  H15A  C15  C3    109.32  3.000
 DPV  H15   C15  C3    109.28  3.000
 DPV  C16   C15  C3    113.16  3.000
 DPV  H16A  C16  H16   106.00  3.000
 DPV  H16A  C16  C17   109.30  3.000
 DPV  H16   C16  C17   109.37  3.000
 DPV  H16A  C16  C15   109.33  3.000
 DPV  H16   C16  C15   109.41  3.000
 DPV  C17   C16  C15   113.18  3.000
 DPV  H17A  C17  H17   105.97  3.000
 DPV  H17A  C17  C18   109.40  3.000
 DPV  H17   C17  C18   109.32  3.000
 DPV  H17A  C17  C16   109.32  3.000
 DPV  H17   C17  C16   109.29  3.000
 DPV  C18   C17  C16   113.28  3.000
 DPV  H18A  C18  H18   105.97  3.000
 DPV  H18A  C18  C19   109.29  3.000
 DPV  H18   C18  C19   109.32  3.000
 DPV  H18A  C18  C17   109.35  3.000
 DPV  H18   C18  C17   109.38  3.000
 DPV  C19   C18  C17   113.26  3.000
 DPV  H19A  C19  H19   105.97  3.000
 DPV  H19A  C19  C20   109.38  3.000
 DPV  H19   C19  C20   109.35  3.000
 DPV  H19A  C19  C18   109.26  3.000
 DPV  H19   C19  C18   109.33  3.000
 DPV  C20   C19  C18   113.29  3.000
 DPV  H20A  C20  H20   105.97  3.000
 DPV  H20A  C20  C21   109.32  3.000
 DPV  H20   C20  C21   109.32  3.000
 DPV  H20A  C20  C19   109.33  3.000
 DPV  H20   C20  C19   109.36  3.000
 DPV  C21   C20  C19   113.27  3.000
 DPV  H21A  C21  H21   105.95  3.000
 DPV  H21A  C21  C22   109.31  3.000
 DPV  H21   C21  C22   109.29  3.000
 DPV  H21A  C21  C20   109.32  3.000
 DPV  H21   C21  C20   109.36  3.000
 DPV  C22   C21  C20   113.36  3.000
 DPV  H22A  C22  H22   105.97  3.000
 DPV  H22A  C22  C23   109.63  3.000
 DPV  H22   C22  C23   109.64  3.000
 DPV  H22A  C22  C21   109.28  3.000
 DPV  H22   C22  C21   109.29  3.000
 DPV  C23   C22  C21   112.80  3.000
 DPV  H23B  C23  H23A  107.60  3.000
 DPV  H23B  C23  H23   107.54  3.000
 DPV  H23A  C23  H23   107.65  3.000
 DPV  H23B  C23  C22   111.08  3.000
 DPV  H23A  C23  C22   111.70  3.000
 DPV  H23   C23  C22   111.07  3.000
 DPV  C1    O3P  P     120.60  3.000
 DPV  C4    O4P  P     117.88  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
 DPV  Var_01  O4P  C4   C5   N      70.80  30.0  1
 DPV  Var_02  C2   C1   O3P  P     168.53  30.0  2
 DPV  Var_03  C5   C4   O4P  P    -135.40  30.0  1
 DPV  Var_04  C15  C3   C2   C1    179.13  30.0  3
 DPV  Var_05  O1P  P    O3P  C1   -117.00  30.0  1
 DPV  Var_06  C16  C15  C3   C2    179.92  30.0  3
 DPV  Var_07  O3P  C1   C2   C3    179.05  30.0  2
 DPV  Var_08  C17  C16  C15  C3    179.65  30.0  3
 DPV  Var_09  C6   N    C5   C4     51.72  30.0  3
 DPV  Var_10  C18  C17  C16  C15   179.52  30.0  3
 DPV  Var_11  C19  C18  C17  C16   179.98  30.0  3
 DPV  Var_12  C20  C19  C18  C17   179.99  30.0  3
 DPV  Var_13  C21  C20  C19  C18  -179.92  30.0  3
 DPV  Var_14  C22  C21  C20  C19  -179.99  30.0  3
 DPV  Var_15  C23  C22  C21  C20  -179.89  30.0  3
 DPV  Var_16  H6   C6   N    C5     51.94  30.0  3
 DPV  Var_17  H7   C7   N    C5     58.59  30.0  3
 DPV  Var_18  H8   C8   N    C5     71.79  30.0  3
 DPV  Var_19  H23  C23  C22  C21    59.93  30.0  3

