# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:35:52 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  39  21  .  2021-08-09  2021-08-09  
;
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  81.2748  13.2816  56.1574
 ELI  C2    C  CR16  0  -0.273  81.6147  14.3779  55.3802
 ELI  C3    C  CR66  0  -0.014  82.5701  15.2805  55.8344
 ELI  C4    C  CR66  0  -0.021  83.1844  15.0797  57.0689
 ELI  C5    C  CR16  0  -0.271  82.8395  13.9797  57.8461
 ELI  C6    C  CR16  0  -0.234  81.8857  13.0835  57.3898
 ELI  C10   C  CR6   0   0.351  82.9346  16.4526  55.0053
 ELI  C11   C  CR6   0   0.357  84.2012  16.0400  57.5522
 ELI  C14   C  CR6   0  -0.089  84.5435  17.2160  56.7100
 ELI  C15   C  CR6   0  -0.014  83.9725  17.3962  55.5014
 ELI  O16   O  O     0  -0.370  84.7551  15.8752  58.6206
 ELI  C17   C  CH3   0  -0.724  85.5552  18.1391  57.3083
 ELI  C18   C  CH2   0  -0.523  84.2779  18.5609  54.6078
 ELI  C19   C  CH2   0  -0.416  83.3540  19.7517  54.8816
 ELI  C20   C  CH2   0  -0.419  83.6659  20.9409  53.9831
 ELI  C23   C  CH2   0  -0.418  82.7285  22.1173  54.2258
 ELI  C26   C  CH2   0  -0.579  83.0673  23.3023  53.3365
 ELI  C43   C  C     0   0.550  82.1742  24.4933  53.5465
 ELI  O44   O  O     0  -0.446  81.2693  24.5540  54.3415
 ELI  O45   O  OH1   0  -0.598  82.4995  25.5041  52.7446
 ELI  H1    H  HCR6  0   0.275  80.5319  12.5802  55.8020
 ELI  H2    H  HCR6  0   0.271  81.1392  14.5302  54.4210
 ELI  H5    H  HCR6  0   0.271  83.3123  13.8235  58.8061
 ELI  H6    H  HCR6  0   0.275  81.6158  12.2292  57.9961
 ELI  H171  H  HCH3  0   0.262  86.5042  17.6246  57.4657
 ELI  H172  H  HCH3  0   0.261  85.2222  18.4936  58.2844
 ELI  H173  H  HCH3  0   0.254  85.7440  19.0095  56.6883
 ELI  H181  H  HCH2  0   0.257  84.1707  18.2583  53.5655
 ELI  H182  H  HCH2  0   0.254  85.3168  18.8688  54.7297
 ELI  H191  H  HCH2  0   0.228  83.4453  20.0520  55.9300
 ELI  H192  H  HCH2  0   0.230  82.3139  19.4454  54.7373
 ELI  H201  H  HCH2  0   0.219  83.6022  20.6308  52.9348
 ELI  H202  H  HCH2  0   0.219  84.7014  21.2579  54.1471
 ELI  H231  H  HCH2  0   0.227  82.7841  22.4166  55.2758
 ELI  H232  H  HCH2  0   0.227  81.6974  21.8014  54.0466
 ELI  H261  H  HCH2  0   0.276  83.0163  23.0198  52.2801
 ELI  H262  H  HCH2  0   0.275  84.1008  23.6239  53.5023
 ELI  HO45  H  HOH1  0   0.478  81.9115  26.2565  52.9084
 ELI  O7    O  O     0  -0.372  82.3894  16.6437  53.9367

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  1.391  0.020  1.391
 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    1.503  0.020  1.503
 ELI  C26  H261  single    0.970  0.020  1.090
 ELI  C26  H262  single    0.970  0.020  1.090
 ELI  C43  O44   double    1.206  0.020  1.206
 ELI  C43  O45   single    1.331  0.020  1.331
 ELI  O45  HO45  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
 ELI  H1    C1   C6    120.05  3.000
 ELI  H1    C1   C2    119.80  3.000
 ELI  C6    C1   C2    120.15  3.000
 ELI  H2    C2   C3    120.03  3.000
 ELI  H2    C2   C1    120.06  3.000
 ELI  C3    C2   C1    119.91  3.000
 ELI  C10   C3   C4    120.09  3.000
 ELI  C10   C3   C2    119.99  3.000
 ELI  C4    C3   C2    119.92  3.000
 ELI  C11   C4   C5    120.09  3.000
 ELI  C11   C4   C3    119.93  3.000
 ELI  C5    C4   C3    119.99  3.000
 ELI  H5    C5   C6    119.98  3.000
 ELI  H5    C5   C4    120.14  3.000
 ELI  C6    C5   C4    119.89  3.000
 ELI  H6    C6   C5    119.85  3.000
 ELI  H6    C6   C1    120.00  3.000
 ELI  C5    C6   C1    120.15  3.000
 ELI  C15   C10  O7    120.44  3.000
 ELI  C15   C10  C3    119.13  3.000
 ELI  O7    C10  C3    120.43  3.000
 ELI  O16   C11  C14   120.05  3.000
 ELI  O16   C11  C4    120.84  3.000
 ELI  C14   C11  C4    119.11  3.000
 ELI  C17   C14  C15   124.25  3.000
 ELI  C17   C14  C11   114.69  3.000
 ELI  C15   C14  C11   121.06  3.000
 ELI  C18   C15  C14   123.47  3.000
 ELI  C18   C15  C10   115.85  3.000
 ELI  C14   C15  C10   120.62  3.000
 ELI  H173  C17  H172  107.68  3.000
 ELI  H173  C17  H171  108.02  3.000
 ELI  H172  C17  H171  106.84  3.000
 ELI  H173  C17  C14   112.61  3.000
 ELI  H172  C17  C14   110.64  3.000
 ELI  H171  C17  C14   110.82  3.000
 ELI  H182  C18  H181  106.19  3.000
 ELI  H182  C18  C19   109.58  3.000
 ELI  H181  C18  C19   109.10  3.000
 ELI  H182  C18  C15   110.29  3.000
 ELI  H181  C18  C15   109.51  3.000
 ELI  C19   C18  C15   111.99  3.000
 ELI  H192  C19  H191  106.42  3.000
 ELI  H192  C19  C20   109.61  3.000
 ELI  H191  C19  C20   109.51  3.000
 ELI  H192  C19  C18   109.41  3.000
 ELI  H191  C19  C18   109.52  3.000
 ELI  C20   C19  C18   112.21  3.000
 ELI  H202  C20  H201  106.28  3.000
 ELI  H202  C20  C23   109.53  3.000
 ELI  H201  C20  C23   109.59  3.000
 ELI  H202  C20  C19   109.35  3.000
 ELI  H201  C20  C19   109.38  3.000
 ELI  C23   C20  C19   112.52  3.000
 ELI  H232  C23  H231  106.53  3.000
 ELI  H232  C23  C26   109.85  3.000
 ELI  H231  C23  C26   109.71  3.000
 ELI  H232  C23  C20   109.33  3.000
 ELI  H231  C23  C20   109.45  3.000
 ELI  C26   C23  C20   111.82  3.000
 ELI  H262  C26  H261  105.42  3.000
 ELI  H262  C26  C43   107.87  3.000
 ELI  H261  C26  C43   108.16  3.000
 ELI  H262  C26  C23   110.53  3.000
 ELI  H261  C26  C23   110.67  3.000
 ELI  C43   C26  C23   113.80  3.000
 ELI  O45   C43  O44   122.84  3.000
 ELI  O45   C43  C26   111.87  3.000
 ELI  O44   C43  C26   125.29  3.000
 ELI  HO45  O45  C43   109.86  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  CONST_11  HO45  O45  C43  C26   180.00   0.0  0
 ELI  Var_01    C19   C18  C15  C10    87.84  30.0  3
 ELI  Var_02    H171  C17  C14  C11    61.68  30.0  3
 ELI  Var_03    C20   C19  C18  C15   179.62  30.0  3
 ELI  Var_04    C23   C20  C19  C18   178.58  30.0  3
 ELI  Var_05    C26   C23  C20  C19   179.12  30.0  3
 ELI  Var_06    C43   C26  C23  C20  -179.60  30.0  3
 ELI  Var_07    O44   C43  C26  C23     0.62  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
 ELI  plan-2  HO45  0.020

