# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 20:36:57 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  30  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   0.410   0.0027  -0.0005   5.7977
 DEC  O1   O  O      0  -0.610   1.2490  -0.0032   5.8295
 DEC  O2   O  OC    -1  -0.636  -0.7604  -0.0034   6.7880
 DEC  C2   C  CH2    0  -0.582  -0.6838   0.0056   4.4205
 DEC  C3   C  CH2    0  -0.402   0.2387   0.0129   3.2124
 DEC  C4   C  CH2    0  -0.409  -0.5186   0.0188   1.8896
 DEC  C5   C  CH2    0  -0.409   0.3966   0.0213   0.6711
 DEC  C6   C  CH2    0  -0.409  -0.3581   0.0220  -0.6524
 DEC  C7   C  CH2    0  -0.409   0.5572   0.0251  -1.8708
 DEC  C8   C  CH2    0  -0.402  -0.1994   0.0251  -3.1939
 DEC  C9   C  CH2    0  -0.581   0.7241   0.0255  -4.4012
 DEC  C10  C  C      0   0.410   0.0398   0.0266  -5.7796
 DEC  O3   O  O      0  -0.610  -1.2060   0.0622  -5.8134
 DEC  O4   O  OC    -1  -0.636   0.8038  -0.0068  -6.7685
 DEC  H21  H  HCH2   0   0.215  -1.3501  -0.8638   4.3673
 DEC  H22  H  HCH2   0   0.215  -1.3528   0.8736   4.3764
 DEC  H31  H  HCH2   0   0.199   0.8963   0.8865   3.2546
 DEC  H32  H  HCH2   0   0.199   0.8986  -0.8593   3.2459
 DEC  H41  H  HCH2   0   0.201  -1.1809  -0.8536   1.8420
 DEC  H42  H  HCH2   0   0.201  -1.1760   0.8953   1.8485
 DEC  H51  H  HCH2   0   0.203   1.0543   0.8971   0.7143
 DEC  H52  H  HCH2   0   0.203   1.0567  -0.8527   0.7122
 DEC  H61  H  HCH2   0   0.203  -1.0151  -0.8543  -0.6961
 DEC  H62  H  HCH2   0   0.203  -1.0187   0.8956  -0.6933
 DEC  H71  H  HCH2   0   0.201   1.2155   0.9008  -1.8258
 DEC  H72  H  HCH2   0   0.201   1.2186  -0.8481  -1.8273
 DEC  H81  H  HCH2   0   0.199  -0.8578  -0.8483  -3.2323
 DEC  H82  H  HCH2   0   0.199  -0.8588   0.8975  -3.2324
 DEC  H91  H  HCH2   0   0.216   1.3911   0.8949  -4.3515
 DEC  H92  H  HCH2   0   0.214   1.3929  -0.8418  -4.3520

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   deloc   1.247  0.020  1.247
 DEC  C1   O2   deloc   1.250  0.020  1.250
 DEC  C1   C2   single  1.539  0.020  1.539
 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  1.539  0.020  1.539
 DEC  C9   H91  single  0.970  0.020  1.090
 DEC  C9   H92  single  0.970  0.020  1.090
 DEC  C10  O3   deloc   1.247  0.020  1.247
 DEC  C10  O4   deloc   1.250  0.020  1.250

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   115.89  3.000
 DEC  C2   C1   O1   117.95  3.000
 DEC  O2   C1   O1   126.15  3.000
 DEC  H22  C2   H21  104.76  3.000
 DEC  H22  C2   C3   109.54  3.000
 DEC  H21  C2   C3   109.51  3.000
 DEC  H22  C2   C1   108.13  3.000
 DEC  H21  C2   C1   108.14  3.000
 DEC  C3   C2   C1   116.14  3.000
 DEC  H32  C3   H31  105.83  3.000
 DEC  H32  C3   C4   109.23  3.000
 DEC  H31  C3   C4   109.20  3.000
 DEC  H32  C3   C2   109.75  3.000
 DEC  H31  C3   C2   109.75  3.000
 DEC  C4   C3   C2   112.84  3.000
 DEC  H42  C4   H41  105.80  3.000
 DEC  H42  C4   C5   109.20  3.000
 DEC  H41  C4   C5   109.23  3.000
 DEC  H42  C4   C3   109.49  3.000
 DEC  H41  C4   C3   109.56  3.000
 DEC  C5   C4   C3   113.30  3.000
 DEC  H52  C5   H51  105.92  3.000
 DEC  H52  C5   C6   109.34  3.000
 DEC  H51  C5   C6   109.33  3.000
 DEC  H52  C5   C4   109.29  3.000
 DEC  H51  C5   C4   109.28  3.000
 DEC  C6   C5   C4   113.40  3.000
 DEC  H62  C6   H61  105.93  3.000
 DEC  H62  C6   C7   109.30  3.000
 DEC  H61  C6   C7   109.26  3.000
 DEC  H62  C6   C5   109.35  3.000
 DEC  H61  C6   C5   109.34  3.000
 DEC  C7   C6   C5   113.39  3.000
 DEC  H72  C7   H71  105.80  3.000
 DEC  H72  C7   C8   109.51  3.000
 DEC  H71  C7   C8   109.49  3.000
 DEC  H72  C7   C6   109.21  3.000
 DEC  H71  C7   C6   109.24  3.000
 DEC  C8   C7   C6   113.32  3.000
 DEC  H82  C8   H81  105.81  3.000
 DEC  H82  C8   C9   109.75  3.000
 DEC  H81  C8   C9   109.74  3.000
 DEC  H82  C8   C7   109.25  3.000
 DEC  H81  C8   C7   109.22  3.000
 DEC  C9   C8   C7   112.82  3.000
 DEC  H92  C9   H91  104.72  3.000
 DEC  H92  C9   C10  108.18  3.000
 DEC  H91  C9   C10  108.08  3.000
 DEC  H92  C9   C8   109.56  3.000
 DEC  H91  C9   C8   109.49  3.000
 DEC  C10  C9   C8   116.18  3.000
 DEC  O4   C10  O3   126.16  3.000
 DEC  O4   C10  C9   115.90  3.000
 DEC  O3   C10  C9   117.95  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  Var_01  C4   C3   C2  C1  -179.99  30.0  3
 DEC  Var_02  C3   C2   C1  O1    -0.21  30.0  3
 DEC  Var_03  C5   C4   C3  C2  -179.80  30.0  3
 DEC  Var_04  C6   C5   C4  C3   179.78  30.0  3
 DEC  Var_05  C7   C6   C5  C4   179.97  30.0  3
 DEC  Var_06  C8   C7   C6  C5   179.97  30.0  3
 DEC  Var_07  C9   C8   C7  C6  -179.88  30.0  3
 DEC  Var_08  C10  C9   C8  C7  -179.95  30.0  3
 DEC  Var_09  O3   C10  C9  C8     1.83  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-2  C9   0.020
 DEC  plan-2  C10  0.020
 DEC  plan-2  O3   0.020
 DEC  plan-2  O4   0.020

