# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:52:27 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: decanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCCCC(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
 DEC  DEC  'decanedioic acid         '  ligand  32  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DEC
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
 DEC  C1   C  C     0   0.549   0.0699  -0.0008   5.7171
 DEC  O1   O  O     0  -0.446   1.2680  -0.0064   5.8547
 DEC  O2   O  OH1   0  -0.599  -0.7745   0.0003   6.7460
 DEC  C2   C  CH2   0  -0.580  -0.6543   0.0069   4.4000
 DEC  C3   C  CH2   0  -0.418   0.2651  -0.0006   3.1896
 DEC  C4   C  CH2   0  -0.415  -0.5205   0.0062   1.8842
 DEC  C5   C  CH2   0  -0.413   0.3770   0.0013   0.6531
 DEC  C6   C  CH2   0  -0.413  -0.4028   0.0084  -0.6555
 DEC  C7   C  CH2   0  -0.415   0.4953  -0.0019  -1.8861
 DEC  C8   C  CH2   0  -0.418  -0.2895   0.0090  -3.1921
 DEC  C9   C  CH2   0  -0.580   0.6306  -0.0055  -4.4018
 DEC  C10  C  C     0   0.549  -0.0924   0.0112  -5.7197
 DEC  O3   O  O     0  -0.446  -1.2905   0.0119  -5.8581
 DEC  O4   O  OH1   0  -0.599   0.7529   0.0231  -6.7475
 DEC  HO2  H  HOH1  0   0.478  -0.2799  -0.0029   7.5790
 DEC  H21  H  HCH2  0   0.275  -1.3266  -0.8573   4.3763
 DEC  H22  H  HCH2  0   0.275  -1.3086   0.8846   4.3783
 DEC  H31  H  HCH2  0   0.225   0.9263   0.8697   3.2204
 DEC  H32  H  HCH2  0   0.225   0.9116  -0.8819   3.2198
 DEC  H41  H  HCH2  0   0.213  -1.1848  -0.8646   1.8521
 DEC  H42  H  HCH2  0   0.213  -1.1725   0.8863   1.8537
 DEC  H51  H  HCH2  0   0.210   1.0407   0.8725   0.6854
 DEC  H52  H  HCH2  0   0.210   1.0296  -0.8784   0.6831
 DEC  H61  H  HCH2  0   0.210  -1.0713  -0.8591  -0.6858
 DEC  H62  H  HCH2  0   0.210  -1.0506   0.8916  -0.6876
 DEC  H71  H  HCH2  0   0.213   1.1634   0.8659  -1.8538
 DEC  H72  H  HCH2  0   0.213   1.1432  -0.8850  -1.8557
 DEC  H81  H  HCH2  0   0.225  -0.9567  -0.8567  -3.2232
 DEC  H82  H  HCH2  0   0.225  -0.9305   0.8944  -3.2232
 DEC  H91  H  HCH2  0   0.274   1.3133   0.8504  -4.3758
 DEC  H92  H  HCH2  0   0.275   1.2752  -0.8905  -4.3811
 DEC  HO4  H  HOH1  0   0.478   0.2593   0.0293  -7.5812

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
 DEC  C1   O1   double  1.206  0.020  1.206
 DEC  C1   O2   single  1.331  0.020  1.331
 DEC  C1   C2   single  1.503  0.020  1.503
 DEC  O2   HO2  single  0.850  0.020  0.980
 DEC  C2   C3   single  1.520  0.020  1.520
 DEC  C2   H21  single  0.970  0.020  1.090
 DEC  C2   H22  single  0.970  0.020  1.090
 DEC  C3   C4   single  1.524  0.020  1.524
 DEC  C3   H31  single  0.970  0.020  1.090
 DEC  C3   H32  single  0.970  0.020  1.090
 DEC  C4   C5   single  1.524  0.020  1.524
 DEC  C4   H41  single  0.970  0.020  1.090
 DEC  C4   H42  single  0.970  0.020  1.090
 DEC  C5   C6   single  1.523  0.020  1.523
 DEC  C5   H51  single  0.970  0.020  1.090
 DEC  C5   H52  single  0.970  0.020  1.090
 DEC  C6   C7   single  1.524  0.020  1.524
 DEC  C6   H61  single  0.970  0.020  1.090
 DEC  C6   H62  single  0.970  0.020  1.090
 DEC  C7   C8   single  1.524  0.020  1.524
 DEC  C7   H71  single  0.970  0.020  1.090
 DEC  C7   H72  single  0.970  0.020  1.090
 DEC  C8   C9   single  1.520  0.020  1.520
 DEC  C8   H81  single  0.970  0.020  1.090
 DEC  C8   H82  single  0.970  0.020  1.090
 DEC  C9   C10  single  1.503  0.020  1.503
 DEC  C9   H91  single  0.970  0.020  1.090
 DEC  C9   H92  single  0.970  0.020  1.090
 DEC  C10  O3   double  1.206  0.020  1.206
 DEC  C10  O4   single  1.331  0.020  1.331
 DEC  O4   HO4  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
 DEC  C2   C1   O2   111.82  3.000
 DEC  C2   C1   O1   125.35  3.000
 DEC  O2   C1   O1   122.83  3.000
 DEC  HO2  O2   C1   109.93  3.000
 DEC  H22  C2   H21  105.38  3.000
 DEC  H22  C2   C3   110.46  3.000
 DEC  H21  C2   C3   110.50  3.000
 DEC  H22  C2   C1   108.02  3.000
 DEC  H21  C2   C1   108.10  3.000
 DEC  C3   C2   C1   113.97  3.000
 DEC  H32  C3   H31  106.45  3.000
 DEC  H32  C3   C4   109.40  3.000
 DEC  H31  C3   C4   109.42  3.000
 DEC  H32  C3   C2   109.86  3.000
 DEC  H31  C3   C2   109.84  3.000
 DEC  C4   C3   C2   111.74  3.000
 DEC  H42  C4   H41  106.07  3.000
 DEC  H42  C4   C5   109.31  3.000
 DEC  H41  C4   C5   109.33  3.000
 DEC  H42  C4   C3   109.52  3.000
 DEC  H41  C4   C3   109.52  3.000
 DEC  C5   C4   C3   112.86  3.000
 DEC  H52  C5   H51  106.07  3.000
 DEC  H52  C5   C6   109.40  3.000
 DEC  H51  C5   C6   109.37  3.000
 DEC  H52  C5   C4   109.35  3.000
 DEC  H51  C5   C4   109.30  3.000
 DEC  C6   C5   C4   113.11  3.000
 DEC  H62  C6   H61  106.06  3.000
 DEC  H62  C6   C7   109.28  3.000
 DEC  H61  C6   C7   109.39  3.000
 DEC  H62  C6   C5   109.37  3.000
 DEC  H61  C6   C5   109.42  3.000
 DEC  C7   C6   C5   113.09  3.000
 DEC  H72  C7   H71  106.08  3.000
 DEC  H72  C7   C8   109.52  3.000
 DEC  H71  C7   C8   109.49  3.000
 DEC  H72  C7   C6   109.36  3.000
 DEC  H71  C7   C6   109.29  3.000
 DEC  C8   C7   C6   112.87  3.000
 DEC  H82  C8   H81  106.42  3.000
 DEC  H82  C8   C9   109.87  3.000
 DEC  H81  C8   C9   109.83  3.000
 DEC  H82  C8   C7   109.40  3.000
 DEC  H81  C8   C7   109.45  3.000
 DEC  C9   C8   C7   111.73  3.000
 DEC  H92  C9   H91  105.32  3.000
 DEC  H92  C9   C10  107.98  3.000
 DEC  H91  C9   C10  108.18  3.000
 DEC  H92  C9   C8   110.43  3.000
 DEC  H91  C9   C8   110.55  3.000
 DEC  C10  C9   C8   113.98  3.000
 DEC  O4   C10  O3   122.84  3.000
 DEC  O4   C10  C9   111.82  3.000
 DEC  O3   C10  C9   125.34  3.000
 DEC  HO4  O4   C10  109.94  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
 DEC  CONST_01  HO2  O2   C1   O1     0.00   0.0  0
 DEC  CONST_02  HO4  O4   C10  C9   180.00   0.0  0
 DEC  Var_01    C4   C3   C2   C1   179.94  30.0  3
 DEC  Var_02    C3   C2   C1   O1     0.32  30.0  3
 DEC  Var_03    C5   C4   C3   C2   179.90  30.0  3
 DEC  Var_04    C6   C5   C4   C3  -179.98  30.0  3
 DEC  Var_05    C7   C6   C5   C4  -179.78  30.0  3
 DEC  Var_06    C8   C7   C6   C5  -179.85  30.0  3
 DEC  Var_07    C9   C8   C7   C6  -179.84  30.0  3
 DEC  Var_08    C10  C9   C8   C7  -179.72  30.0  3
 DEC  Var_09    O3   C10  C9   C8    -1.29  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
 DEC  plan-1  C1   0.020
 DEC  plan-1  O1   0.020
 DEC  plan-1  O2   0.020
 DEC  plan-1  C2   0.020
 DEC  plan-1  HO2  0.020
 DEC  plan-2  C9   0.020
 DEC  plan-2  C10  0.020
 DEC  plan-2  O3   0.020
 DEC  plan-2  O4   0.020
 DEC  plan-2  HO4  0.020

