# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:45:14 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 12-hydroxydodecyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCCCCCCCO[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
 K12  K12  '12-hydroxydodecyl dihydrogen phosphate'  ligand  45  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K12
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
 K12  P     P  P     0   1.452    6.7817  -0.1152  -0.0089
 K12  C1    C  CH2   0  -0.158    4.1769  -0.3596   0.1815
 K12  C2    C  CH2   0  -0.461    2.9266   0.4777   0.0348
 K12  C3    C  CH2   0  -0.428    1.6688  -0.3768   0.1409
 K12  C4    C  CH2   0  -0.412    0.3924   0.4403  -0.0119
 K12  C5    C  CH2   0  -0.412   -0.8738  -0.3983   0.1052
 K12  C6    C  CH2   0  -0.412   -2.1490   0.4203  -0.0503
 K12  C7    C  CH2   0  -0.412   -3.4195  -0.4114   0.0711
 K12  C8    C  CH2   0  -0.411   -4.6917   0.4125  -0.0817
 K12  C9    C  CH2   0  -0.410   -5.9655  -0.4126   0.0492
 K12  C10   C  CH2   0  -0.424   -7.2324   0.4205  -0.0965
 K12  C11   C  CH2   0  -0.453   -8.5087  -0.3994   0.0436
 K12  C12   C  CH2   0  -0.137   -9.7508   0.4580  -0.0960
 K12  O3'   O  OH1   0  -0.676  -10.8983  -0.3518   0.0549
 K12  O5'   O  O2    0  -0.592    5.3206   0.5096   0.0995
 K12  OP1   O  O     0  -0.714    7.1471  -1.1444   0.9827
 K12  OP2   O  OH1   0  -0.743    6.9228  -0.7242  -1.4814
 K12  H10   H  HCH2  0   0.211   -7.2274   1.2177   0.6551
 K12  H10A  H  HCH2  0   0.211   -7.2248   0.9228  -1.0702
 K12  H1    H  HCH2  0   0.235    4.1837  -0.8786   1.1434
 K12  H11   H  HCH2  0   0.217   -8.5235  -1.1891  -0.7147
 K12  H1A   H  HCH2  0   0.229    4.2195  -1.1148  -0.6091
 K12  H11A  H  HCH2  0   0.217   -8.5184  -0.8980   1.0185
 K12  H2    H  HCH2  0   0.232    2.9120   1.2500   0.8094
 K12  H12   H  HCH2  0   0.186   -9.7246   1.2553   0.6591
 K12  H2A   H  HCH2  0   0.231    2.9431   0.9914  -0.9308
 K12  H12A  H  HCH2  0   0.186   -9.7383   0.9544  -1.0761
 K12  H3    H  HCH2  0   0.218    1.6915  -1.1609  -0.6234
 K12  H3A   H  HCH2  0   0.218    1.6567  -0.8927   1.1071
 K12  H4    H  HCH2  0   0.211    0.3754   1.2310   0.7463
 K12  H4A   H  HCH2  0   0.211    0.4022   0.9504  -0.9815
 K12  H5    H  HCH2  0   0.208   -0.8562  -1.1914  -0.6508
 K12  H5A   H  HCH2  0   0.208   -0.8839  -0.9061   1.0762
 K12  H6    H  HCH2  0   0.207   -2.1634   1.2148   0.7044
 K12  H6A   H  HCH2  0   0.207   -2.1387   0.9274  -1.0218
 K12  H7    H  HCH2  0   0.207   -3.4077  -1.2057  -0.6837
 K12  H7A   H  HCH2  0   0.206   -3.4296  -0.9182   1.0427
 K12  H8    H  HCH2  0   0.207   -4.6986   1.2101   0.6697
 K12  H8A   H  HCH2  0   0.207   -4.6838   0.9154  -1.0554
 K12  H9    H  HCH2  0   0.208   -5.9638  -1.2077  -0.7046
 K12  H9A   H  HCH2  0   0.208   -5.9726  -0.9175   1.0217
 K12  OP3   O  OH1   0  -0.733    7.5824   1.2638   0.0273
 K12  HO3'  H  HOH1  0   0.451  -11.6736   0.2103  -0.0273
 K12  HOP2  H  HOH1  0   0.495    6.7462  -0.1111  -2.2075
 K12  HOP3  H  HOH1  0   0.503    8.5415   1.1575   0.0822

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
 K12  P    O5'   single  1.593  0.020  1.593
 K12  P    OP1   double  1.475  0.020  1.475
 K12  P    OP2   single  1.600  0.020  1.600
 K12  C1   C2    single  1.512  0.020  1.512
 K12  C1   O5'   single  1.439  0.020  1.439
 K12  C1   H1    single  0.970  0.020  1.090
 K12  C1   H1A   single  0.970  0.020  1.090
 K12  C2   C3    single  1.524  0.020  1.524
 K12  C2   H2    single  0.970  0.020  1.090
 K12  C2   H2A   single  0.970  0.020  1.090
 K12  C3   C4    single  1.523  0.020  1.523
 K12  C3   H3    single  0.970  0.020  1.090
 K12  C3   H3A   single  0.970  0.020  1.090
 K12  C4   C5    single  1.523  0.020  1.523
 K12  C4   H4    single  0.970  0.020  1.090
 K12  C4   H4A   single  0.970  0.020  1.090
 K12  C5   C6    single  1.523  0.020  1.523
 K12  C5   H5    single  0.970  0.020  1.090
 K12  C5   H5A   single  0.970  0.020  1.090
 K12  C6   C7    single  1.523  0.020  1.523
 K12  C6   H6    single  0.970  0.020  1.090
 K12  C6   H6A   single  0.970  0.020  1.090
 K12  C7   C8    single  1.523  0.020  1.523
 K12  C7   H7    single  0.970  0.020  1.090
 K12  C7   H7A   single  0.970  0.020  1.090
 K12  C8   C9    single  1.523  0.020  1.523
 K12  C8   H8    single  0.970  0.020  1.090
 K12  C8   H8A   single  0.970  0.020  1.090
 K12  C9   C10   single  1.523  0.020  1.523
 K12  C9   H9    single  0.970  0.020  1.090
 K12  C9   H9A   single  0.970  0.020  1.090
 K12  C10  C11   single  1.523  0.020  1.523
 K12  C10  H10   single  0.970  0.020  1.090
 K12  C10  H10A  single  0.970  0.020  1.090
 K12  C11  C12   single  1.516  0.020  1.516
 K12  C11  H11   single  0.970  0.020  1.090
 K12  C11  H11A  single  0.970  0.020  1.090
 K12  C12  O3'   single  1.413  0.020  1.413
 K12  C12  H12   single  0.970  0.020  1.090
 K12  C12  H12A  single  0.970  0.020  1.090
 K12  P    OP3   single  1.595  0.020  1.595
 K12  O3'  HO3'  single  0.850  0.020  0.980
 K12  OP2  HOP2  single  0.850  0.020  0.980
 K12  OP3  HOP3  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
 K12  OP3   P    OP2  107.80  3.000
 K12  OP3   P    OP1  117.62  3.000
 K12  OP2   P    OP1  109.35  3.000
 K12  OP3   P    O5'   96.88  3.000
 K12  OP2   P    O5'  107.03  3.000
 K12  OP1   P    O5'  117.08  3.000
 K12  H1A   C1   H1   107.93  3.000
 K12  H1A   C1   O5'  110.18  3.000
 K12  H1    C1   O5'  109.40  3.000
 K12  H1A   C1   C2   110.14  3.000
 K12  H1    C1   C2   110.70  3.000
 K12  O5'   C1   C2   108.50  3.000
 K12  H2A   C2   H2   107.08  3.000
 K12  H2A   C2   C3   109.70  3.000
 K12  H2    C2   C3   109.60  3.000
 K12  H2A   C2   C1   109.47  3.000
 K12  H2    C2   C1   109.47  3.000
 K12  C3    C2   C1   111.42  3.000
 K12  H3A   C3   H3   106.17  3.000
 K12  H3A   C3   C4   109.38  3.000
 K12  H3    C3   C4   109.35  3.000
 K12  H3A   C3   C2   109.55  3.000
 K12  H3    C3   C2   109.61  3.000
 K12  C4    C3   C2   112.57  3.000
 K12  H4A   C4   H4   106.05  3.000
 K12  H4A   C4   C5   109.38  3.000
 K12  H4    C4   C5   109.35  3.000
 K12  H4A   C4   C3   109.33  3.000
 K12  H4    C4   C3   109.31  3.000
 K12  C5    C4   C3   113.17  3.000
 K12  H5A   C5   H5   106.02  3.000
 K12  H5A   C5   C6   109.37  3.000
 K12  H5    C5   C6   109.39  3.000
 K12  H5A   C5   C4   109.32  3.000
 K12  H5    C5   C4   109.40  3.000
 K12  C6    C5   C4   113.09  3.000
 K12  H6A   C6   H6   105.97  3.000
 K12  H6A   C6   C7   109.33  3.000
 K12  H6    C6   C7   109.27  3.000
 K12  H6A   C6   C5   109.35  3.000
 K12  H6    C6   C5   109.29  3.000
 K12  C7    C6   C5   113.37  3.000
 K12  H7A   C7   H7   106.00  3.000
 K12  H7A   C7   C8   109.35  3.000
 K12  H7    C7   C8   109.39  3.000
 K12  H7A   C7   C6   109.32  3.000
 K12  H7    C7   C6   109.38  3.000
 K12  C8    C7   C6   113.16  3.000
 K12  H8A   C8   H8   105.97  3.000
 K12  H8A   C8   C9   109.33  3.000
 K12  H8    C8   C9   109.27  3.000
 K12  H8A   C8   C7   109.34  3.000
 K12  H8    C8   C7   109.28  3.000
 K12  C9    C8   C7   113.38  3.000
 K12  H9A   C9   H9   106.04  3.000
 K12  H9A   C9   C10  109.36  3.000
 K12  H9    C9   C10  109.41  3.000
 K12  H9A   C9   C8   109.35  3.000
 K12  H9    C9   C8   109.43  3.000
 K12  C10   C9   C8   113.02  3.000
 K12  H10A  C10  H10  106.02  3.000
 K12  H10A  C10  C11  109.52  3.000
 K12  H10   C10  C11  109.41  3.000
 K12  H10A  C10  C9   109.27  3.000
 K12  H10   C10  C9   109.18  3.000
 K12  C11   C10  C9   113.18  3.000
 K12  H11A  C11  H11  106.74  3.000
 K12  H11A  C11  C12  109.41  3.000
 K12  H11   C11  C12  109.46  3.000
 K12  H11A  C11  C10  109.53  3.000
 K12  H11   C11  C10  109.62  3.000
 K12  C12   C11  C10  111.94  3.000
 K12  H12A  C12  H12  106.56  3.000
 K12  H12A  C12  O3'  111.32  3.000
 K12  H12   C12  O3'  111.22  3.000
 K12  H12A  C12  C11  109.18  3.000
 K12  H12   C12  C11  109.14  3.000
 K12  O3'   C12  C11  109.36  3.000
 K12  HO3'  O3'  C12  108.11  3.000
 K12  C1    O5'  P    119.74  3.000
 K12  HOP2  OP2  P    115.71  3.000
 K12  HOP3  OP3  P    113.85  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
 K12  Var_01  C2   C1   O5'  P    -170.38  30.0  1
 K12  Var_02  C4   C3   C2   C1   -179.65  30.0  3
 K12  Var_03  OP1  P    O5'  C1    -50.80  30.0  1
 K12  Var_04  C5   C4   C3   C2   -179.45  30.0  3
 K12  Var_05  O5'  C1   C2   C3   -178.83  30.0  1
 K12  Var_06  C6   C5   C4   C3   -179.90  30.0  3
 K12  Var_07  C7   C6   C5   C4   -179.78  30.0  3
 K12  Var_08  C8   C7   C6   C5    179.86  30.0  3
 K12  Var_09  C9   C8   C7   C6   -179.57  30.0  3
 K12  Var_10  C10  C9   C8   C7    179.65  30.0  3
 K12  Var_11  C11  C10  C9   C8   -179.59  30.0  3
 K12  Var_12  C12  C11  C10  C9    179.59  30.0  3
 K12  Var_13  O3'  C12  C11  C10  -179.46  30.0  3

