# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 21:38:33 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-(dodecyloxy)-6-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCOc1cccc(O)c1C(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
 SAX  SAX  '2-(dodecyloxy)-6-hydroxybenzoic acid'  ligand  53  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SAX
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
 SAX  C1    C  CR6   0  -0.264  -5.4131   0.2856  -0.0422
 SAX  O1    O  OH1   0  -0.618  -7.7129   0.6950  -0.0189
 SAX  C2    C  CR6   0   0.388  -6.7171  -0.2053  -0.0521
 SAX  O2    O  O2    0  -0.467  -3.1184  -0.0387  -0.0569
 SAX  C3    C  CR16  0  -0.407  -6.9495  -1.5793  -0.0632
 SAX  O3    O  O     0  -0.428  -4.6129   2.3045   0.9418
 SAX  C4    C  CR16  0  -0.226  -5.8690  -2.4423  -0.0711
 SAX  O4    O  OH1   0  -0.579  -5.6034   2.3821  -1.0556
 SAX  C5    C  CR16  0  -0.412  -4.5604  -1.9783  -0.0647
 SAX  C6    C  CR6   0   0.419  -4.3317  -0.6048  -0.0454
 SAX  C7    C  CH2   0  -0.172  -1.9587  -0.8617  -0.0623
 SAX  C8    C  CH2   0  -0.455  -0.7450   0.0430  -0.0547
 SAX  C9    C  CH2   0  -0.427   0.5526  -0.7566  -0.0504
 SAX  C10   C  CH2   0  -0.413   1.7871   0.1367  -0.0445
 SAX  C11   C  CH2   0  -0.413   3.0947  -0.6447  -0.0342
 SAX  C12   C  CH2   0  -0.412   4.3255   0.2539  -0.0290
 SAX  C13   C  CH2   0  -0.412   5.6385  -0.5185  -0.0133
 SAX  C14   C  CH2   0  -0.412   6.8650   0.3860  -0.0067
 SAX  C15   C  CH2   0  -0.412   8.1816  -0.3805   0.0109
 SAX  C16   C  CH2   0  -0.406   9.4046   0.5285   0.0185
 SAX  C17   C  CH2   0  -0.419  10.7249  -0.2323   0.0349
 SAX  C18   C  CH3   0  -0.663  11.9358   0.6908   0.0446
 SAX  C19   C  C     0   0.501  -5.1598   1.7516   0.0219
 SAX  HO1   H  HOH1  0   0.481  -8.5680   0.2504   0.0015
 SAX  H3    H  HCR6  0   0.274  -7.9624  -1.9638  -0.0621
 SAX  H4    H  HCR6  0   0.269  -6.0454  -3.5099  -0.0810
 SAX  HO4   H  HOH1  0   0.483  -5.4558   3.3365  -0.9663
 SAX  H5    H  HCR6  0   0.283  -3.7455  -2.6870  -0.0773
 SAX  H7    H  HCH2  0   0.224  -1.9527  -1.5141   0.8179
 SAX  H7A   H  HCH2  0   0.224  -1.9518  -1.5013  -0.9519
 SAX  H8    H  HCH2  0   0.230  -0.7712   0.6952  -0.9327
 SAX  H8A   H  HCH2  0   0.230  -0.7803   0.6910   0.8261
 SAX  H9    H  HCH2  0   0.217   0.5766  -1.4142   0.8253
 SAX  H9A   H  HCH2  0   0.217   0.5837  -1.4133  -0.9265
 SAX  H10   H  HCH2  0   0.211   1.7626   0.7937  -0.9209
 SAX  H10A  H  HCH2  0   0.211   1.7515   0.7962   0.8298
 SAX  H11   H  HCH2  0   0.208   3.1198  -1.3001   0.8437
 SAX  H11A  H  HCH2  0   0.208   3.1309  -1.3061  -0.9072
 SAX  H12   H  HCH2  0   0.207   4.2997   0.9080  -0.9079
 SAX  H12A  H  HCH2  0   0.207   4.2847   0.9174   0.8423
 SAX  H13   H  HCH2  0   0.206   5.6653  -1.1727   0.8655
 SAX  H13A  H  HCH2  0   0.206   5.6812  -1.1814  -0.8850
 SAX  H14   H  HCH2  0   0.206   6.8374   1.0396  -0.8860
 SAX  H14A  H  HCH2  0   0.206   6.8200   1.0498   0.8641
 SAX  H15   H  HCH2  0   0.206   8.2100  -1.0343   0.8901
 SAX  H15A  H  HCH2  0   0.206   8.2280  -1.0437  -0.8603
 SAX  H16   H  HCH2  0   0.205   9.3753   1.1832  -0.8600
 SAX  H16A  H  HCH2  0   0.205   9.3580   1.1915   0.8900
 SAX  H17   H  HCH2  0   0.210  10.7545  -0.8871   0.9116
 SAX  H17A  H  HCH2  0   0.210  10.7729  -0.8924  -0.8369
 SAX  H18   H  HCH3  0   0.225  12.8713   0.1302   0.0548
 SAX  H18A  H  HCH3  0   0.216  11.9459   1.3342  -0.8373
 SAX  H18B  H  HCH3  0   0.215  11.9288   1.3379   0.9238

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
 SAX  C6   C1    aromatic  1.401  0.020  1.401
 SAX  C1   C2    aromatic  1.393  0.020  1.393
 SAX  C1   C19   single    1.489  0.020  1.489
 SAX  C2   O1    single    1.343  0.020  1.343
 SAX  O1   HO1   single    0.850  0.020  0.980
 SAX  C3   C2    aromatic  1.394  0.020  1.394
 SAX  C7   O2    single    1.422  0.020  1.422
 SAX  O2   C6    single    1.339  0.020  1.339
 SAX  C4   C3    aromatic  1.383  0.020  1.383
 SAX  C3   H3    single    0.930  0.020  1.080
 SAX  O3   C19   double    1.205  0.020  1.205
 SAX  C5   C4    aromatic  1.389  0.020  1.389
 SAX  C4   H4    single    0.930  0.020  1.080
 SAX  C19  O4    single    1.325  0.020  1.325
 SAX  O4   HO4   single    0.850  0.020  0.980
 SAX  C5   C6    aromatic  1.392  0.020  1.392
 SAX  C5   H5    single    0.930  0.020  1.080
 SAX  C8   C7    single    1.514  0.020  1.514
 SAX  C7   H7    single    0.970  0.020  1.090
 SAX  C7   H7A   single    0.970  0.020  1.090
 SAX  C9   C8    single    1.524  0.020  1.524
 SAX  C8   H8    single    0.970  0.020  1.090
 SAX  C8   H8A   single    0.970  0.020  1.090
 SAX  C10  C9    single    1.524  0.020  1.524
 SAX  C9   H9    single    0.970  0.020  1.090
 SAX  C9   H9A   single    0.970  0.020  1.090
 SAX  C11  C10   single    1.523  0.020  1.523
 SAX  C10  H10   single    0.970  0.020  1.090
 SAX  C10  H10A  single    0.970  0.020  1.090
 SAX  C12  C11   single    1.524  0.020  1.524
 SAX  C11  H11   single    0.970  0.020  1.090
 SAX  C11  H11A  single    0.970  0.020  1.090
 SAX  C13  C12   single    1.523  0.020  1.523
 SAX  C12  H12   single    0.970  0.020  1.090
 SAX  C12  H12A  single    0.970  0.020  1.090
 SAX  C14  C13   single    1.524  0.020  1.524
 SAX  C13  H13   single    0.970  0.020  1.090
 SAX  C13  H13A  single    0.970  0.020  1.090
 SAX  C15  C14   single    1.524  0.020  1.524
 SAX  C14  H14   single    0.970  0.020  1.090
 SAX  C14  H14A  single    0.970  0.020  1.090
 SAX  C16  C15   single    1.524  0.020  1.524
 SAX  C15  H15   single    0.970  0.020  1.090
 SAX  C15  H15A  single    0.970  0.020  1.090
 SAX  C17  C16   single    1.524  0.020  1.524
 SAX  C16  H16   single    0.970  0.020  1.090
 SAX  C16  H16A  single    0.970  0.020  1.090
 SAX  C18  C17   single    1.523  0.020  1.523
 SAX  C17  H17   single    0.970  0.020  1.090
 SAX  C17  H17A  single    0.970  0.020  1.090
 SAX  C18  H18   single    0.970  0.020  1.090
 SAX  C18  H18A  single    0.970  0.020  1.090
 SAX  C18  H18B  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
 SAX  C19   C1   C6    119.64  3.000
 SAX  C19   C1   C2    120.42  3.000
 SAX  C6    C1   C2    119.90  3.000
 SAX  HO1   O1   C2    110.43  3.000
 SAX  C3    C2   O1    122.52  3.000
 SAX  C3    C2   C1    120.23  3.000
 SAX  O1    C2   C1    117.24  3.000
 SAX  C7    O2   C6    119.62  3.000
 SAX  H3    C3   C4    120.60  3.000
 SAX  H3    C3   C2    120.39  3.000
 SAX  C4    C3   C2    119.02  3.000
 SAX  H4    C4   C5    118.91  3.000
 SAX  H4    C4   C3    119.24  3.000
 SAX  C5    C4   C3    121.86  3.000
 SAX  HO4   O4   C19   110.03  3.000
 SAX  H5    C5   C6    121.57  3.000
 SAX  H5    C5   C4    119.45  3.000
 SAX  C6    C5   C4    118.98  3.000
 SAX  C5    C6   O2    124.45  3.000
 SAX  C5    C6   C1    120.01  3.000
 SAX  O2    C6   C1    115.52  3.000
 SAX  H7A   C7   H7    107.74  3.000
 SAX  H7A   C7   C8    110.36  3.000
 SAX  H7    C7   C8    110.33  3.000
 SAX  H7A   C7   O2    110.25  3.000
 SAX  H7    C7   O2    110.25  3.000
 SAX  C8    C7   O2    107.94  3.000
 SAX  H8A   C8   H8    106.99  3.000
 SAX  H8A   C8   C9    109.63  3.000
 SAX  H8    C8   C9    109.60  3.000
 SAX  H8A   C8   C7    109.40  3.000
 SAX  H8    C8   C7    109.45  3.000
 SAX  C9    C8   C7    111.66  3.000
 SAX  H9A   C9   H9    106.20  3.000
 SAX  H9A   C9   C10   109.36  3.000
 SAX  H9    C9   C10   109.33  3.000
 SAX  H9A   C9   C8    109.66  3.000
 SAX  H9    C9   C8    109.63  3.000
 SAX  C10   C9   C8    112.47  3.000
 SAX  H10A  C10  H10   106.06  3.000
 SAX  H10A  C10  C11   109.35  3.000
 SAX  H10   C10  C11   109.40  3.000
 SAX  H10A  C10  C9    109.24  3.000
 SAX  H10   C10  C9    109.29  3.000
 SAX  C11   C10  C9    113.25  3.000
 SAX  H11A  C11  H11   106.05  3.000
 SAX  H11A  C11  C12   109.39  3.000
 SAX  H11   C11  C12   109.35  3.000
 SAX  H11A  C11  C10   109.43  3.000
 SAX  H11   C11  C10   109.38  3.000
 SAX  C12   C11  C10   113.00  3.000
 SAX  H12A  C12  H12   105.99  3.000
 SAX  H12A  C12  C13   109.32  3.000
 SAX  H12   C12  C13   109.33  3.000
 SAX  H12A  C12  C11   109.25  3.000
 SAX  H12   C12  C11   109.28  3.000
 SAX  C13   C12  C11   113.40  3.000
 SAX  H13A  C13  H13   106.01  3.000
 SAX  H13A  C13  C14   109.34  3.000
 SAX  H13   C13  C14   109.34  3.000
 SAX  H13A  C13  C12   109.40  3.000
 SAX  H13   C13  C12   109.39  3.000
 SAX  C14   C13  C12   113.13  3.000
 SAX  H14A  C14  H14   105.97  3.000
 SAX  H14A  C14  C15   109.34  3.000
 SAX  H14   C14  C15   109.33  3.000
 SAX  H14A  C14  C13   109.26  3.000
 SAX  H14   C14  C13   109.28  3.000
 SAX  C15   C14  C13   113.39  3.000
 SAX  H15A  C15  H15   106.00  3.000
 SAX  H15A  C15  C16   109.33  3.000
 SAX  H15   C15  C16   109.33  3.000
 SAX  H15A  C15  C14   109.38  3.000
 SAX  H15   C15  C14   109.37  3.000
 SAX  C16   C15  C14   113.17  3.000
 SAX  H16A  C16  H16   105.95  3.000
 SAX  H16A  C16  C17   109.28  3.000
 SAX  H16   C16  C17   109.27  3.000
 SAX  H16A  C16  C15   109.31  3.000
 SAX  H16   C16  C15   109.32  3.000
 SAX  C17   C16  C15   113.43  3.000
 SAX  H17A  C17  H17   106.02  3.000
 SAX  H17A  C17  C18   109.62  3.000
 SAX  H17   C17  C18   109.64  3.000
 SAX  H17A  C17  C16   109.29  3.000
 SAX  H17   C17  C16   109.31  3.000
 SAX  C18   C17  C16   112.73  3.000
 SAX  H18B  C18  H18A  107.54  3.000
 SAX  H18B  C18  H18   107.62  3.000
 SAX  H18A  C18  H18   107.61  3.000
 SAX  H18B  C18  C17   111.06  3.000
 SAX  H18A  C18  C17   111.07  3.000
 SAX  H18   C18  C17   111.75  3.000
 SAX  O4    C19  O3    123.69  3.000
 SAX  O4    C19  C1    112.12  3.000
 SAX  O3    C19  C1    124.19  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
 SAX  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 SAX  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 SAX  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 SAX  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 SAX  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 SAX  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 SAX  CONST_07  C6   C1   C2   O1    180.00   0.0  0
 SAX  CONST_08  C4   C3   C2   O1    180.00   0.0  0
 SAX  CONST_09  O2   C6   C1   C2    180.00   0.0  0
 SAX  CONST_10  C4   C5   C6   O2    180.00   0.0  0
 SAX  CONST_11  C19  C1   C2   C3    180.00   0.0  0
 SAX  CONST_12  C19  C1   C6   C5    180.00   0.0  0
 SAX  CONST_13  H5   C5   C6   C1    180.00   0.0  0
 SAX  CONST_14  H3   C3   C2   C1    180.00   0.0  0
 SAX  CONST_15  H4   C4   C3   C2    180.00   0.0  0
 SAX  CONST_16  HO4  O4   C19  C1    180.00   0.0  0
 SAX  Var_01    O3   C19  C1   C2    115.54  30.0  2
 SAX  Var_02    C8   C7   O2   C6   -179.18  30.0  2
 SAX  Var_03    C9   C8   C7   O2    179.62  30.0  1
 SAX  Var_04    C10  C9   C8   C7    179.93  30.0  1
 SAX  Var_05    C11  C10  C9   C8    179.76  30.0  1
 SAX  Var_06    C12  C11  C10  C9    179.98  30.0  2
 SAX  Var_07    C13  C12  C11  C10   179.78  30.0  1
 SAX  Var_08    C14  C13  C12  C11  -179.94  30.0  2
 SAX  Var_09    C15  C14  C13  C12   179.92  30.0  1
 SAX  Var_10    C16  C15  C14  C13  -179.96  30.0  1
 SAX  Var_11    C17  C16  C15  C14  -179.95  30.0  1
 SAX  Var_12    C18  C17  C16  C15  -179.91  30.0  1
 SAX  Var_13    H18  C18  C17  C16  -179.91  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
 SAX  plan-1  C1   0.020
 SAX  plan-1  O1   0.020
 SAX  plan-1  C2   0.020
 SAX  plan-1  O2   0.020
 SAX  plan-1  C3   0.020
 SAX  plan-1  C4   0.020
 SAX  plan-1  C5   0.020
 SAX  plan-1  C6   0.020
 SAX  plan-1  C19  0.020
 SAX  plan-1  H3   0.020
 SAX  plan-1  H4   0.020
 SAX  plan-1  H5   0.020
 SAX  plan-2  C1   0.020
 SAX  plan-2  O3   0.020
 SAX  plan-2  O4   0.020
 SAX  plan-2  C19  0.020
 SAX  plan-2  HO4  0.020

