# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 15:06:13 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: decyl 2-(trimethylammonio)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCO[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
 DPW  DPW  'decyl 2-(trimethylammonio)ethyl phosphate'  ligand  55  21  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DPW
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
 DPW  C1    C  CH3    0  -0.566  -6.6403   0.5990  -0.5673
 DPW  C2    C  CH3    0  -0.556  -4.8456   2.2370  -0.5468
 DPW  C3    C  CH3    0  -0.547  -6.6585   2.4119   1.0436
 DPW  C4    C  CH2    0  -0.338  -5.0633   0.6320   1.3451
 DPW  C5    C  CH2    0  -0.190  -4.3172  -0.5971   0.8794
 DPW  C10   C  CH2    0  -0.411   4.6334  -0.3675   0.0182
 DPW  C11   C  CH2    0  -0.411   5.8051   0.6071   0.0230
 DPW  C6    C  CH2    0  -0.133  -0.2866  -1.0952  -0.9000
 DPW  C7    C  CH2    0  -0.461   0.8681  -0.1162  -0.9644
 DPW  C9    C  CH2    0  -0.410   3.3141   0.2713  -0.3962
 DPW  O3    O  O      0  -0.791  -2.8834  -2.5748  -0.9807
 DPW  P     P  P      0   1.371  -2.9017  -1.1083  -1.2767
 DPW  O4    O  OP    -1  -0.775  -3.7997  -0.5473  -2.3390
 DPW  O1    O  O2     0  -0.618  -3.1698  -0.2778   0.1308
 DPW  N     N  NT     1  -0.378  -5.7877   1.4525   0.3057
 DPW  O2    O  O2     0  -0.615  -1.4101  -0.5352  -1.5704
 DPW  C8    C  CH2    0  -0.425   2.1470  -0.7091  -0.3858
 DPW  C12   C  CH2    0  -0.411   7.1423  -0.0692   0.3008
 DPW  C13   C  CH2    0  -0.406   8.3197   0.8979   0.3067
 DPW  C14   C  CH2    0  -0.419   9.6621   0.2111   0.5281
 DPW  C15   C  CH3    0  -0.662  10.8310   1.1869   0.5320
 DPW  H1    H  HCH3   0   0.295  -6.0094  -0.0233  -1.1947
 DPW  H1A   H  HCH3   0   0.292  -7.2905  -0.0143   0.0512
 DPW  H1B   H  HCH3   0   0.296  -7.2417   1.2479  -1.1984
 DPW  H2    H  HCH3   0   0.283  -5.4304   2.9084  -1.1706
 DPW  H2A   H  HCH3   0   0.285  -4.1861   2.8143   0.0948
 DPW  H2B   H  HCH3   0   0.305  -4.2731   1.5674  -1.1768
 DPW  H3    H  HCH3   0   0.294  -7.3740   1.8595   1.6470
 DPW  H3A   H  HCH3   0   0.295  -6.0401   3.0342   1.6852
 DPW  H3B   H  HCH3   0   0.293  -7.1879   3.0359   0.3292
 DPW  H4    H  HCH2   0   0.300  -5.8242   0.2996   2.0516
 DPW  H4A   H  HCH2   0   0.302  -4.3969   1.3170   1.8692
 DPW  H5    H  HCH2   0   0.260  -4.0284  -1.1148   1.7997
 DPW  H5A   H  HCH2   0   0.233  -4.9937  -1.2789   0.3559
 DPW  H10   H  HCH2   0   0.206   4.8572  -1.1937  -0.6656
 DPW  H10A  H  HCH2   0   0.208   4.5311  -0.8171   1.0122
 DPW  H11   H  HCH2   0   0.205   5.8547   1.1172  -0.9458
 DPW  H11A  H  HCH2   0   0.207   5.6281   1.3892   0.7691
 DPW  H6    H  HCH2   0   0.206  -0.0025  -2.0396  -1.3759
 DPW  H6A   H  HCH2   0   0.205  -0.5190  -1.3193   0.1464
 DPW  H7    H  HCH2   0   0.221   1.0431   0.1695  -2.0062
 DPW  H7A   H  HCH2   0   0.220   0.6013   0.7977  -0.4247
 DPW  H9    H  HCH2   0   0.210   3.0859   1.1146   0.2642
 DPW  H9A   H  HCH2   0   0.208   3.4214   0.6935  -1.4014
 DPW  H8    H  HCH2   0   0.214   1.9693  -1.0488   0.6402
 DPW  H8A   H  HCH2   0   0.213   2.4214  -1.6021  -0.9579
 DPW  H12   H  HCH2   0   0.206   7.0968  -0.5914   1.2632
 DPW  H12A  H  HCH2   0   0.206   7.3146  -0.8427  -0.4556
 DPW  H13   H  HCH2   0   0.205   8.3458   1.4428  -0.6441
 DPW  H13A  H  HCH2   0   0.206   8.1664   1.6540   1.0847
 DPW  H14   H  HCH2   0   0.210   9.6380  -0.3368   1.4755
 DPW  H14A  H  HCH2   0   0.210   9.8143  -0.5412  -0.2522
 DPW  H15   H  HCH3   0   0.215  10.8904   1.7324  -0.4118
 DPW  H15A  H  HCH3   0   0.216  10.7255   1.9227   1.3311
 DPW  H15B  H  HCH3   0   0.225  11.7830   0.6749   0.6771

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
 DPW  C1   N     single  1.489  0.020  1.489
 DPW  C2   N     single  1.493  0.020  1.493
 DPW  C3   N     single  1.491  0.020  1.491
 DPW  C4   C5    single  1.511  0.020  1.511
 DPW  C4   N     single  1.509  0.020  1.509
 DPW  C5   O1    single  1.407  0.020  1.407
 DPW  C10  C11   single  1.524  0.020  1.524
 DPW  C10  C9    single  1.523  0.020  1.523
 DPW  C11  C12   single  1.524  0.020  1.524
 DPW  C6   C7    single  1.515  0.020  1.515
 DPW  C6   O2    single  1.423  0.020  1.423
 DPW  C7   C8    single  1.524  0.020  1.524
 DPW  C9   C8    single  1.524  0.020  1.524
 DPW  O3   P     deloc   1.496  0.020  1.496
 DPW  P    O4    deloc   1.500  0.020  1.500
 DPW  P    O1    single  1.656  0.020  1.656
 DPW  P    O2    single  1.625  0.020  1.625
 DPW  C12  C13   single  1.524  0.020  1.524
 DPW  C13  C14   single  1.524  0.020  1.524
 DPW  C14  C15   single  1.523  0.020  1.523
 DPW  C1   H1    single  0.970  0.020  1.090
 DPW  C1   H1A   single  0.970  0.020  1.090
 DPW  C1   H1B   single  0.970  0.020  1.090
 DPW  C2   H2    single  0.970  0.020  1.090
 DPW  C2   H2A   single  0.970  0.020  1.090
 DPW  C2   H2B   single  0.970  0.020  1.090
 DPW  C3   H3    single  0.970  0.020  1.090
 DPW  C3   H3A   single  0.970  0.020  1.090
 DPW  C3   H3B   single  0.970  0.020  1.090
 DPW  C4   H4    single  0.970  0.020  1.090
 DPW  C4   H4A   single  0.970  0.020  1.090
 DPW  C5   H5    single  0.970  0.020  1.090
 DPW  C5   H5A   single  0.970  0.020  1.090
 DPW  C10  H10   single  0.970  0.020  1.090
 DPW  C10  H10A  single  0.970  0.020  1.090
 DPW  C11  H11   single  0.970  0.020  1.090
 DPW  C11  H11A  single  0.970  0.020  1.090
 DPW  C6   H6    single  0.970  0.020  1.090
 DPW  C6   H6A   single  0.970  0.020  1.090
 DPW  C7   H7    single  0.970  0.020  1.090
 DPW  C7   H7A   single  0.970  0.020  1.090
 DPW  C9   H9    single  0.970  0.020  1.090
 DPW  C9   H9A   single  0.970  0.020  1.090
 DPW  C8   H8    single  0.970  0.020  1.090
 DPW  C8   H8A   single  0.970  0.020  1.090
 DPW  C12  H12   single  0.970  0.020  1.090
 DPW  C12  H12A  single  0.970  0.020  1.090
 DPW  C13  H13   single  0.970  0.020  1.090
 DPW  C13  H13A  single  0.970  0.020  1.090
 DPW  C14  H14   single  0.970  0.020  1.090
 DPW  C14  H14A  single  0.970  0.020  1.090
 DPW  C15  H15   single  0.970  0.020  1.090
 DPW  C15  H15A  single  0.970  0.020  1.090
 DPW  C15  H15B  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
 DPW  H1B   C1   H1A   109.65  3.000
 DPW  H1B   C1   H1    109.16  3.000
 DPW  H1A   C1   H1    110.67  3.000
 DPW  H1B   C1   N     108.36  3.000
 DPW  H1A   C1   N     109.40  3.000
 DPW  H1    C1   N     109.55  3.000
 DPW  H2B   C2   H2A   110.56  3.000
 DPW  H2B   C2   H2    109.42  3.000
 DPW  H2A   C2   H2    109.71  3.000
 DPW  H2B   C2   N     109.92  3.000
 DPW  H2A   C2   N     108.97  3.000
 DPW  H2    C2   N     108.22  3.000
 DPW  H3B   C3   H3A   109.67  3.000
 DPW  H3B   C3   H3    109.65  3.000
 DPW  H3A   C3   H3    109.75  3.000
 DPW  H3B   C3   N     109.20  3.000
 DPW  H3A   C3   N     109.16  3.000
 DPW  H3    C3   N     109.40  3.000
 DPW  H4A   C4   H4    107.86  3.000
 DPW  H4A   C4   N     106.43  3.000
 DPW  H4    C4   N     106.08  3.000
 DPW  H4A   C4   C5    110.94  3.000
 DPW  H4    C4   C5    107.24  3.000
 DPW  N     C4   C5    117.83  3.000
 DPW  H5A   C5   H5    105.70  3.000
 DPW  H5A   C5   O1    113.03  3.000
 DPW  H5    C5   O1    109.85  3.000
 DPW  H5A   C5   C4    110.43  3.000
 DPW  H5    C5   C4    104.82  3.000
 DPW  O1    C5   C4    112.46  3.000
 DPW  H10A  C10  H10   106.01  3.000
 DPW  H10A  C10  C9    109.76  3.000
 DPW  H10   C10  C9    108.87  3.000
 DPW  H10A  C10  C11   109.35  3.000
 DPW  H10   C10  C11   109.09  3.000
 DPW  C9    C10  C11   113.49  3.000
 DPW  H11A  C11  H11   106.08  3.000
 DPW  H11A  C11  C12   109.54  3.000
 DPW  H11   C11  C12   109.14  3.000
 DPW  H11A  C11  C10   109.54  3.000
 DPW  H11   C11  C10   109.25  3.000
 DPW  C12   C11  C10   113.04  3.000
 DPW  H6A   C6   H6    107.09  3.000
 DPW  H6A   C6   O2    111.29  3.000
 DPW  H6    C6   O2    109.84  3.000
 DPW  H6A   C6   C7    109.55  3.000
 DPW  H6    C6   C7    109.94  3.000
 DPW  O2    C6   C7    109.10  3.000
 DPW  H7A   C7   H7    106.88  3.000
 DPW  H7A   C7   C8    110.01  3.000
 DPW  H7    C7   C8    109.20  3.000
 DPW  H7A   C7   C6    109.44  3.000
 DPW  H7    C7   C6    109.33  3.000
 DPW  C8    C7   C6    111.84  3.000
 DPW  H9A   C9   H9    106.08  3.000
 DPW  H9A   C9   C8    109.22  3.000
 DPW  H9    C9   C8    109.37  3.000
 DPW  H9A   C9   C10   109.05  3.000
 DPW  H9    C9   C10   109.84  3.000
 DPW  C8    C9   C10   113.05  3.000
 DPW  O2    P    O1     97.20  3.000
 DPW  O2    P    O4    106.84  3.000
 DPW  O1    P    O4    108.51  3.000
 DPW  O2    P    O3    111.74  3.000
 DPW  O1    P    O3    108.99  3.000
 DPW  O4    P    O3    120.93  3.000
 DPW  P     O1   C5    118.07  3.000
 DPW  C4    N    C3    106.82  3.000
 DPW  C4    N    C2    112.08  3.000
 DPW  C3    N    C2    108.23  3.000
 DPW  C4    N    C1    111.53  3.000
 DPW  C3    N    C1    108.94  3.000
 DPW  C2    N    C1    109.12  3.000
 DPW  P     O2   C6    120.05  3.000
 DPW  H8A   C8   H8    106.08  3.000
 DPW  H8A   C8   C9    109.20  3.000
 DPW  H8    C8   C9    109.28  3.000
 DPW  H8A   C8   C7    109.21  3.000
 DPW  H8    C8   C7    109.89  3.000
 DPW  C9    C8   C7    112.94  3.000
 DPW  H12A  C12  H12   106.05  3.000
 DPW  H12A  C12  C13   109.23  3.000
 DPW  H12   C12  C13   109.34  3.000
 DPW  H12A  C12  C11   108.99  3.000
 DPW  H12   C12  C11   109.58  3.000
 DPW  C13   C12  C11   113.40  3.000
 DPW  H13A  C13  H13   106.03  3.000
 DPW  H13A  C13  C14   109.33  3.000
 DPW  H13   C13  C14   109.21  3.000
 DPW  H13A  C13  C12   109.43  3.000
 DPW  H13   C13  C12   109.30  3.000
 DPW  C14   C13  C12   113.28  3.000
 DPW  H14A  C14  H14   106.02  3.000
 DPW  H14A  C14  C15   109.61  3.000
 DPW  H14   C14  C15   109.60  3.000
 DPW  H14A  C14  C13   109.19  3.000
 DPW  H14   C14  C13   109.38  3.000
 DPW  C15   C14  C13   112.81  3.000
 DPW  H15B  C15  H15A  107.67  3.000
 DPW  H15B  C15  H15   107.58  3.000
 DPW  H15A  C15  H15   107.54  3.000
 DPW  H15B  C15  C14   111.69  3.000
 DPW  H15A  C15  C14   111.09  3.000
 DPW  H15   C15  C14   111.09  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
 DPW  Var_01  C5   C4   N    C1     49.40  30.0  3
 DPW  Var_02  O3   P    O1   C5    -55.64  30.0  1
 DPW  Var_03  C13  C12  C11  C10   179.97  30.0  3
 DPW  Var_04  C7   C8   C9   C10  -172.84  30.0  3
 DPW  Var_05  C8   C9   C10  C11  -179.50  30.0  3
 DPW  Var_06  C14  C13  C12  C11  -177.65  30.0  3
 DPW  Var_07  C9   C8   C7   C6   -178.11  30.0  3
 DPW  Var_08  C12  C11  C10  C9   -174.17  30.0  3
 DPW  Var_09  N    C4   C5   O1     70.21  30.0  1
 DPW  Var_10  C8   C7   C6   O2   -174.34  30.0  3
 DPW  Var_11  C15  C14  C13  C12   180.00  30.0  3
 DPW  Var_12  H2   C2   N    C1     64.04  30.0  3
 DPW  Var_13  H3   C3   N    C1     59.67  30.0  3
 DPW  Var_14  H1   C1   N    C2     55.45  30.0  3
 DPW  Var_15  H5   C5   O1   P     109.34  30.0  1
 DPW  Var_16  H6   C6   O2   P      78.85  30.0  1
 DPW  Var_17  H15  C15  C14  C13   -59.05  30.0  3

