# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:43:38 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=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
 ELI  ELI  '6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid'  ligand  38  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 GRAND
;

data_comp_ELI
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
 ELI  C1    C  CR16   0  -0.234  81.2175  13.3369  56.2131
 ELI  C2    C  CR16   0  -0.273  81.5483  14.4285  55.4254
 ELI  C3    C  CR66   0  -0.015  82.5041  15.3373  55.8660
 ELI  C4    C  CR66   0  -0.021  83.1267  15.1490  57.0983
 ELI  C5    C  CR16   0  -0.271  82.7882  14.0557  57.8876
 ELI  C6    C  CR16   0  -0.234  81.8356  13.1518  57.4439
 ELI  C10   C  CR6    0   0.350  82.8605  16.5028  55.0244
 ELI  C11   C  CR6    0   0.357  84.1465  16.1145  57.5652
 ELI  C14   C  CR6    0  -0.089  84.5088  17.2614  56.6924
 ELI  C15   C  CR6    0  -0.012  83.9292  17.4291  55.4860
 ELI  O16   O  O      0  -0.370  84.6917  15.9725  58.6414
 ELI  C17   C  CH3    0  -0.725  85.5497  18.1732  57.2567
 ELI  C18   C  CH2    0  -0.523  84.2591  18.5623  54.5615
 ELI  C19   C  CH2    0  -0.413  83.4211  19.8127  54.8465
 ELI  C20   C  CH2    0  -0.413  83.7206  20.9381  53.8647
 ELI  C23   C  CH2    0  -0.404  82.9356  22.2113  54.1557
 ELI  C26   C  CH2    0  -0.579  83.2227  23.3216  53.1580
 ELI  C43   C  C      0   0.409  82.4710  24.6445  53.3872
 ELI  O44   O  O      0  -0.610  81.5751  24.6639  54.2546
 ELI  O45   O  OC    -1  -0.634  82.8162  25.6027  52.6629
 ELI  H1    H  HCR6   0   0.275  80.4765  12.6290  55.8668
 ELI  H2    H  HCR6   0   0.271  81.0669  14.5710  54.4676
 ELI  H5    H  HCR6   0   0.271  83.2659  13.9096  58.8468
 ELI  H6    H  HCR6   0   0.275  81.5730  12.3014  58.0588
 ELI  H171  H  HCH3   0   0.261  86.4861  17.6381  57.4213
 ELI  H172  H  HCH3   0   0.261  85.2350  18.5644  58.2249
 ELI  H173  H  HCH3   0   0.255  85.7558  19.0199  56.6099
 ELI  H181  H  HCH2   0   0.255  84.0931  18.2496  53.5299
 ELI  H182  H  HCH2   0   0.252  85.3183  18.8113  54.6374
 ELI  H191  H  HCH2   0   0.223  83.6123  20.1549  55.8689
 ELI  H192  H  HCH2   0   0.226  82.3578  19.5600  54.8013
 ELI  H201  H  HCH2   0   0.209  83.5004  20.5945  52.8477
 ELI  H202  H  HCH2   0   0.208  84.7942  21.1569  53.8841
 ELI  H231  H  HCH2   0   0.202  83.1713  22.5548  55.1680
 ELI  H232  H  HCH2   0   0.202  81.8657  21.9858  54.1565
 ELI  H261  H  HCH2   0   0.218  82.9845  22.9722  52.1455
 ELI  H262  H  HCH2   0   0.212  84.2978  23.5325  53.1366
 ELI  O7    O  O      0  -0.372  82.2865  16.7006  53.9722

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
 ELI  C1   C2    aromatic  1.386  0.020  1.386
 ELI  C1   C6    aromatic  1.390  0.020  1.390
 ELI  C1   H1    single    0.930  0.020  1.080
 ELI  C2   C3    aromatic  1.390  0.020  1.390
 ELI  C2   H2    single    0.930  0.020  1.080
 ELI  C3   C4    aromatic  1.393  0.020  1.393
 ELI  C3   C10   single    1.481  0.020  1.481
 ELI  C4   C5    aromatic  1.390  0.020  1.390
 ELI  C4   C11   single    1.480  0.020  1.480
 ELI  C5   C6    aromatic  1.386  0.020  1.386
 ELI  C5   H5    single    0.930  0.020  1.080
 ELI  C6   H6    single    0.930  0.020  1.080
 ELI  O7   C10   double    1.215  0.020  1.215
 ELI  C10  C15   single    1.488  0.020  1.488
 ELI  C11  C14   single    1.486  0.020  1.486
 ELI  C11  O16   double    1.215  0.020  1.215
 ELI  C14  C15   double    1.349  0.020  1.349
 ELI  C14  C17   single    1.494  0.020  1.494
 ELI  C15  C18   single    1.499  0.020  1.499
 ELI  C17  H171  single    0.970  0.020  1.090
 ELI  C17  H172  single    0.970  0.020  1.090
 ELI  C17  H173  single    0.970  0.020  1.090
 ELI  C18  C19   single    1.532  0.020  1.532
 ELI  C18  H181  single    0.970  0.020  1.090
 ELI  C18  H182  single    0.970  0.020  1.090
 ELI  C19  C20   single    1.523  0.020  1.523
 ELI  C19  H191  single    0.970  0.020  1.090
 ELI  C19  H192  single    0.970  0.020  1.090
 ELI  C20  C23   single    1.524  0.020  1.524
 ELI  C20  H201  single    0.970  0.020  1.090
 ELI  C20  H202  single    0.970  0.020  1.090
 ELI  C23  C26   single    1.520  0.020  1.520
 ELI  C23  H231  single    0.970  0.020  1.090
 ELI  C23  H232  single    0.970  0.020  1.090
 ELI  C26  C43   single    1.539  0.020  1.539
 ELI  C26  H261  single    0.970  0.020  1.090
 ELI  C26  H262  single    0.970  0.020  1.090
 ELI  C43  O44   deloc     1.247  0.020  1.247
 ELI  C43  O45   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
 ELI  H1    C1   C6    120.07  3.000
 ELI  H1    C1   C2    119.80  3.000
 ELI  C6    C1   C2    120.14  3.000
 ELI  H2    C2   C3    120.03  3.000
 ELI  H2    C2   C1    120.05  3.000
 ELI  C3    C2   C1    119.91  3.000
 ELI  C10   C3   C4    120.08  3.000
 ELI  C10   C3   C2    119.98  3.000
 ELI  C4    C3   C2    119.94  3.000
 ELI  C11   C4   C5    120.11  3.000
 ELI  C11   C4   C3    119.92  3.000
 ELI  C5    C4   C3    119.97  3.000
 ELI  H5    C5   C6    119.96  3.000
 ELI  H5    C5   C4    120.15  3.000
 ELI  C6    C5   C4    119.89  3.000
 ELI  H6    C6   C5    119.83  3.000
 ELI  H6    C6   C1    120.02  3.000
 ELI  C5    C6   C1    120.15  3.000
 ELI  C15   C10  O7    120.45  3.000
 ELI  C15   C10  C3    119.12  3.000
 ELI  O7    C10  C3    120.43  3.000
 ELI  O16   C11  C14   120.07  3.000
 ELI  O16   C11  C4    120.83  3.000
 ELI  C14   C11  C4    119.09  3.000
 ELI  C17   C14  C15   124.13  3.000
 ELI  C17   C14  C11   114.77  3.000
 ELI  C15   C14  C11   121.10  3.000
 ELI  C18   C15  C14   123.43  3.000
 ELI  C18   C15  C10   115.94  3.000
 ELI  C14   C15  C10   120.58  3.000
 ELI  H173  C17  H172  107.70  3.000
 ELI  H173  C17  H171  108.03  3.000
 ELI  H172  C17  H171  106.83  3.000
 ELI  H173  C17  C14   112.54  3.000
 ELI  H172  C17  C14   110.68  3.000
 ELI  H171  C17  C14   110.83  3.000
 ELI  H182  C18  H181  106.21  3.000
 ELI  H182  C18  C19   109.38  3.000
 ELI  H181  C18  C19   109.07  3.000
 ELI  H182  C18  C15   110.09  3.000
 ELI  H181  C18  C15   109.46  3.000
 ELI  C19   C18  C15   112.44  3.000
 ELI  H192  C19  H191  106.29  3.000
 ELI  H192  C19  C20   109.58  3.000
 ELI  H191  C19  C20   109.66  3.000
 ELI  H192  C19  C18   109.61  3.000
 ELI  H191  C19  C18   109.47  3.000
 ELI  C20   C19  C18   112.06  3.000
 ELI  H202  C20  H201  106.01  3.000
 ELI  H202  C20  C23   109.54  3.000
 ELI  H201  C20  C23   109.62  3.000
 ELI  H202  C20  C19   109.19  3.000
 ELI  H201  C20  C19   109.08  3.000
 ELI  C23   C20  C19   113.14  3.000
 ELI  H232  C23  H231  105.95  3.000
 ELI  H232  C23  C26   109.63  3.000
 ELI  H231  C23  C26   109.70  3.000
 ELI  H232  C23  C20   109.38  3.000
 ELI  H231  C23  C20   109.14  3.000
 ELI  C26   C23  C20   112.81  3.000
 ELI  H262  C26  H261  104.85  3.000
 ELI  H262  C26  C43   108.47  3.000
 ELI  H261  C26  C43   107.76  3.000
 ELI  H262  C26  C23   109.80  3.000
 ELI  H261  C26  C23   109.40  3.000
 ELI  C43   C26  C23   115.97  3.000
 ELI  O45   C43  O44   126.12  3.000
 ELI  O45   C43  C26   115.97  3.000
 ELI  O44   C43  C26   117.90  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
 ELI  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 ELI  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 ELI  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 ELI  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 ELI  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 ELI  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 ELI  CONST_07  H5    C5   C6   C1    180.00   0.0  0
 ELI  CONST_08  H6    C6   C1   C2    180.00   0.0  0
 ELI  CONST_09  H1    C1   C2   C3    180.00   0.0  0
 ELI  CONST_10  H2    C2   C3   C4    180.00   0.0  0
 ELI  Var_01    C19   C18  C15  C10    90.41  30.0  3
 ELI  Var_02    H171  C17  C14  C11    61.35  30.0  3
 ELI  Var_03    C20   C19  C18  C15  -177.55  30.0  3
 ELI  Var_04    C23   C20  C19  C18  -177.98  30.0  3
 ELI  Var_05    C26   C23  C20  C19  -179.04  30.0  3
 ELI  Var_06    C43   C26  C23  C20  -179.78  30.0  3
 ELI  Var_07    O44   C43  C26  C23    -8.53  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
 ELI  plan-1  C1   0.020
 ELI  plan-1  C2   0.020
 ELI  plan-1  C3   0.020
 ELI  plan-1  C4   0.020
 ELI  plan-1  C5   0.020
 ELI  plan-1  C6   0.020
 ELI  plan-1  C10  0.020
 ELI  plan-1  C11  0.020
 ELI  plan-1  C14  0.020
 ELI  plan-1  C15  0.020
 ELI  plan-1  O16  0.020
 ELI  plan-1  C17  0.020
 ELI  plan-1  C18  0.020
 ELI  plan-1  H1   0.020
 ELI  plan-1  H2   0.020
 ELI  plan-1  H5   0.020
 ELI  plan-1  H6   0.020
 ELI  plan-1  O7   0.020
 ELI  plan-2  C26  0.020
 ELI  plan-2  C43  0.020
 ELI  plan-2  O44  0.020
 ELI  plan-2  O45  0.020

