# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:59:52 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: 6-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(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
 564  564  '6-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid'  ligand  54  29  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_564
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
 564  C1    C  C      0   0.405   0.9726  -0.2408   7.1717
 564  C2    C  C      0  -0.096   0.6110  -0.2527   5.6897
 564  C3    C  C1     0  -0.291   1.4918  -0.8286   4.7438
 564  C4    C  C1     0  -0.298   1.1850  -0.8480   3.4118
 564  C5    C  CR6    0   0.128  -0.0251  -0.2848   2.9440
 564  C10   C  CR6    0   0.141  -0.9166   0.2929   3.8830
 564  C11   C  C1     0  -0.362  -0.5695   0.2933   5.2510
 564  C15   C  CR6    0   0.155  -0.2825  -0.2394  -3.6423
 564  C16   C  CT     0  -0.172  -0.6538  -0.9393  -4.9457
 564  C17   C  CH2    0  -0.425   0.2739  -0.4871  -6.0776
 564  C18   C  CH2    0  -0.425   1.7270  -0.4635  -5.6513
 564  C19   C  CT     0  -0.174   1.9898   0.5605  -4.5435
 564  C20   C  CR6    0   0.131   0.9310   0.4422  -3.4554
 564  C23   C  CH3    0  -0.647  -2.0919  -0.6046  -5.3588
 564  C24   C  CH3    0  -0.637  -0.5350  -2.4569  -4.7471
 564  C25   C  CH3    0  -0.647   3.3918   0.2941  -3.9835
 564  C26   C  CH3    0  -0.636   1.9484   1.9861  -5.1135
 564  O1    O  O      0  -0.588   0.1335   0.2540   7.9474
 564  O2    O  OC    -1  -0.589   2.0773  -0.7291   7.4747
 564  C6    C  CR16   0  -0.353  -0.3643  -0.2738   1.5734
 564  C7    C  CR6    0  -0.037  -1.5493   0.2724   1.1421
 564  C8    C  CR16   0  -0.279  -2.4495   0.8250   2.0880
 564  C9    C  CR16   0  -0.306  -2.1335   0.8475   3.4147
 564  C13   C  CR6    0  -0.029  -0.9249   0.2902  -1.3469
 564  C14   C  CR16   0  -0.339  -1.1802  -0.3013  -2.5788
 564  C21   C  CR16   0  -0.291   1.1625   1.0696  -2.2278
 564  C22   C  CR16   0  -0.293   0.2640   0.9987  -1.1826
 564  C12   C  C      0   0.359  -1.9599   0.2198  -0.2854
 564  O3    O  O      0  -0.398  -3.1384   0.1227  -0.5734
 564  H3    H  H      0   0.249   2.4225  -1.2580   5.0888
 564  H4    H  H      0   0.252   1.8690  -1.2930   2.6986
 564  H11   H  H      0   0.245  -1.2539   0.7347   5.9651
 564  H171  H  HCH2   0   0.230  -0.0293   0.5078  -6.4205
 564  H172  H  HCH2   0   0.234   0.1382  -1.1558  -6.9321
 564  H181  H  HCH2   0   0.235   2.3752  -0.2398  -6.5029
 564  H182  H  HCH2   0   0.229   2.0208  -1.4569  -5.2966
 564  H231  H  HCH3   0   0.230  -2.8356  -1.0010  -4.6672
 564  H232  H  HCH3   0   0.230  -2.2403   0.4739  -5.4345
 564  H233  H  HCH3   0   0.232  -2.3019  -1.0397  -6.3379
 564  H241  H  HCH3   0   0.232  -1.1856  -2.8041  -3.9426
 564  H242  H  HCH3   0   0.227  -0.8255  -2.9824  -5.6597
 564  H243  H  HCH3   0   0.232   0.4830  -2.7595  -4.4974
 564  H251  H  HCH3   0   0.231   3.7085   1.0442  -3.2586
 564  H252  H  HCH3   0   0.231   3.4463  -0.6843  -3.5032
 564  H253  H  HCH3   0   0.233   4.1185   0.3081  -4.7980
 564  H261  H  HCH3   0   0.232   2.1551   2.7250  -4.3372
 564  H262  H  HCH3   0   0.228   2.7020   2.1064  -5.8953
 564  H263  H  HCH3   0   0.232   0.9762   2.2292  -5.5438
 564  H6    H  HCR6   0   0.272   0.3222  -0.7290   0.8697
 564  H8    H  HCR6   0   0.260  -3.3859   1.2474   1.7486
 564  H9    H  HCR6   0   0.257  -2.8181   1.2898   4.1283
 564  H14   H  HCR6   0   0.248  -2.1120  -0.8394  -2.7027
 564  H21   H  HCR6   0   0.249   2.0751   1.6324  -2.0800
 564  H22   H  HCR6   0   0.266   0.4821   1.5123  -0.2556

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
 564  C1   C2    single    1.526  0.020  1.526
 564  C1   O1    deloc     1.245  0.020  1.245
 564  C1   O2    deloc     1.245  0.020  1.245
 564  C2   C3    aromatic  1.415  0.020  1.415
 564  C2   C11   aromatic  1.373  0.020  1.373
 564  C3   C4    aromatic  1.367  0.020  1.367
 564  C3   H3    single    0.930  0.020  1.080
 564  C4   C5    aromatic  1.414  0.020  1.414
 564  C4   H4    single    0.930  0.020  1.080
 564  C5   C10   aromatic  1.418  0.020  1.418
 564  C5   C6    aromatic  1.412  0.020  1.412
 564  C10  C11   aromatic  1.411  0.020  1.411
 564  C10  C9    aromatic  1.417  0.020  1.417
 564  C11  H11   single    0.930  0.020  1.080
 564  C15  C16   single    1.525  0.020  1.525
 564  C15  C20   aromatic  1.404  0.020  1.404
 564  C15  C14   aromatic  1.393  0.020  1.393
 564  C16  C17   single    1.532  0.020  1.532
 564  C16  C23   single    1.533  0.020  1.533
 564  C16  C24   single    1.535  0.020  1.535
 564  C17  C18   single    1.515  0.020  1.515
 564  C17  H171  single    0.970  0.020  1.090
 564  C17  H172  single    0.970  0.020  1.090
 564  C18  C19   single    1.531  0.020  1.531
 564  C18  H181  single    0.970  0.020  1.090
 564  C18  H182  single    0.970  0.020  1.090
 564  C19  C20   single    1.523  0.020  1.523
 564  C19  C25   single    1.533  0.020  1.533
 564  C19  C26   single    1.536  0.020  1.536
 564  C20  C21   aromatic  1.398  0.020  1.398
 564  C23  H231  single    0.970  0.020  1.090
 564  C23  H232  single    0.970  0.020  1.090
 564  C23  H233  single    0.970  0.020  1.090
 564  C24  H241  single    0.970  0.020  1.090
 564  C24  H242  single    0.970  0.020  1.090
 564  C24  H243  single    0.970  0.020  1.090
 564  C25  H251  single    0.970  0.020  1.090
 564  C25  H252  single    0.970  0.020  1.090
 564  C25  H253  single    0.970  0.020  1.090
 564  C26  H261  single    0.970  0.020  1.090
 564  C26  H262  single    0.970  0.020  1.090
 564  C26  H263  single    0.970  0.020  1.090
 564  C6   C7    aromatic  1.374  0.020  1.374
 564  C6   H6    single    0.930  0.020  1.080
 564  C7   C8    aromatic  1.418  0.020  1.418
 564  C7   C12   single    1.486  0.020  1.486
 564  C8   C9    aromatic  1.364  0.020  1.364
 564  C8   H8    single    0.930  0.020  1.080
 564  C9   H9    single    0.930  0.020  1.080
 564  C13  C14   aromatic  1.390  0.020  1.390
 564  C13  C22   aromatic  1.394  0.020  1.394
 564  C13  C12   single    1.484  0.020  1.484
 564  C14  H14   single    0.930  0.020  1.080
 564  C21  C22   aromatic  1.380  0.020  1.380
 564  C21  H21   single    0.930  0.020  1.080
 564  C22  H22   single    0.930  0.020  1.080
 564  C12  O3    double    1.217  0.020  1.217

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
 564  O2    C1   O1    127.02  3.000
 564  O2    C1   C2    116.33  3.000
 564  O1    C1   C2    116.65  3.000
 564  C11   C2   C3    118.92  3.000
 564  C11   C2   C1    120.75  3.000
 564  C3    C2   C1    120.33  3.000
 564  H3    C3   C4    119.89  3.000
 564  H3    C3   C2    118.95  3.000
 564  C4    C3   C2    121.16  3.000
 564  H4    C4   C5    119.07  3.000
 564  H4    C4   C3    120.36  3.000
 564  C5    C4   C3    120.57  3.000
 564  C6    C5   C10   119.25  3.000
 564  C6    C5   C4    121.98  3.000
 564  C10   C5   C4    118.77  3.000
 564  C9    C10  C11   122.10  3.000
 564  C9    C10  C5    118.73  3.000
 564  C11   C10  C5    119.17  3.000
 564  H11   C11  C10   118.93  3.000
 564  H11   C11  C2    119.66  3.000
 564  C10   C11  C2    121.41  3.000
 564  C14   C15  C20   118.47  3.000
 564  C14   C15  C16   118.37  3.000
 564  C20   C15  C16   123.15  3.000
 564  C24   C16  C23   108.86  3.000
 564  C24   C16  C17   109.91  3.000
 564  C23   C16  C17   107.73  3.000
 564  C24   C16  C15   108.91  3.000
 564  C23   C16  C15   111.00  3.000
 564  C17   C16  C15   110.40  3.000
 564  H172  C17  H171  106.06  3.000
 564  H172  C17  C18   110.40  3.000
 564  H171  C17  C18   109.85  3.000
 564  H172  C17  C16   108.77  3.000
 564  H171  C17  C16   109.38  3.000
 564  C18   C17  C16   112.19  3.000
 564  H182  C18  H181  106.20  3.000
 564  H182  C18  C19   109.04  3.000
 564  H181  C18  C19   108.96  3.000
 564  H182  C18  C17   109.54  3.000
 564  H181  C18  C17   110.66  3.000
 564  C19   C18  C17   112.25  3.000
 564  C26   C19  C25   108.75  3.000
 564  C26   C19  C20   108.57  3.000
 564  C25   C19  C20   111.18  3.000
 564  C26   C19  C18   110.34  3.000
 564  C25   C19  C18   107.76  3.000
 564  C20   C19  C18   110.23  3.000
 564  C21   C20  C19   118.52  3.000
 564  C21   C20  C15   118.54  3.000
 564  C19   C20  C15   122.91  3.000
 564  H233  C23  H232  107.79  3.000
 564  H233  C23  H231  107.02  3.000
 564  H232  C23  H231  108.10  3.000
 564  H233  C23  C16   109.57  3.000
 564  H232  C23  C16   111.22  3.000
 564  H231  C23  C16   112.93  3.000
 564  H243  C24  H242  107.82  3.000
 564  H243  C24  H241  107.42  3.000
 564  H242  C24  H241  107.71  3.000
 564  H243  C24  C16   112.09  3.000
 564  H242  C24  C16   110.29  3.000
 564  H241  C24  C16   111.33  3.000
 564  H253  C25  H252  107.85  3.000
 564  H253  C25  H251  107.09  3.000
 564  H252  C25  H251  108.04  3.000
 564  H253  C25  C19   109.51  3.000
 564  H252  C25  C19   111.23  3.000
 564  H251  C25  C19   112.90  3.000
 564  H263  C26  H262  107.95  3.000
 564  H263  C26  H261  107.37  3.000
 564  H262  C26  H261  107.69  3.000
 564  H263  C26  C19   112.17  3.000
 564  H262  C26  C19   110.43  3.000
 564  H261  C26  C19   111.05  3.000
 564  H6    C6   C7    120.63  3.000
 564  H6    C6   C5    118.36  3.000
 564  C7    C6   C5    120.99  3.000
 564  C12   C7   C8    118.63  3.000
 564  C12   C7   C6    121.71  3.000
 564  C8    C7   C6    119.53  3.000
 564  H8    C8   C9    119.95  3.000
 564  H8    C8   C7    119.50  3.000
 564  C9    C8   C7    120.54  3.000
 564  H9    C9   C8    120.07  3.000
 564  H9    C9   C10   119.00  3.000
 564  C8    C9   C10   120.93  3.000
 564  C12   C13  C22   122.32  3.000
 564  C12   C13  C14   119.05  3.000
 564  C22   C13  C14   118.52  3.000
 564  H14   C14  C13   118.08  3.000
 564  H14   C14  C15   119.28  3.000
 564  C13   C14  C15   122.63  3.000
 564  H21   C21  C22   118.18  3.000
 564  H21   C21  C20   119.53  3.000
 564  C22   C21  C20   122.29  3.000
 564  H22   C22  C21   119.55  3.000
 564  H22   C22  C13   120.95  3.000
 564  C21   C22  C13   119.48  3.000
 564  O3    C12  C13   120.65  3.000
 564  O3    C12  C7    119.84  3.000
 564  C13   C12  C7    119.51  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
 564  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 564  CONST_02  C5    C10  C11  C2      0.00   0.0  0
 564  CONST_03  C9    C10  C11  C2    180.00   0.0  0
 564  CONST_04  C10   C11  C2   C3      0.00   0.0  0
 564  CONST_05  C10   C5   C4   C3      0.00   0.0  0
 564  CONST_06  C6    C5   C4   C3    180.00   0.0  0
 564  CONST_07  C11   C2   C3   C4      0.00   0.0  0
 564  CONST_08  C11   C10  C5   C4      0.00   0.0  0
 564  CONST_09  C9    C10  C5   C4    180.00   0.0  0
 564  CONST_10  C7    C6   C5   C4    180.00   0.0  0
 564  CONST_11  C8    C9   C10  C5      0.00   0.0  0
 564  CONST_12  C8    C7   C6   C5      0.00   0.0  0
 564  CONST_13  C7    C6   C5   C10     0.00   0.0  0
 564  CONST_14  C7    C8   C9   C10     0.00   0.0  0
 564  CONST_15  C6    C5   C10  C11   180.00   0.0  0
 564  CONST_16  C8    C9   C10  C11   180.00   0.0  0
 564  CONST_17  C22   C21  C20  C15     0.00   0.0  0
 564  CONST_18  C22   C13  C14  C15     0.00   0.0  0
 564  CONST_19  C13   C14  C15  C20     0.00   0.0  0
 564  CONST_20  C13   C22  C21  C20     0.00   0.0  0
 564  CONST_21  C9    C10  C5   C6      0.00   0.0  0
 564  CONST_22  C9    C8   C7   C6      0.00   0.0  0
 564  CONST_23  C21   C20  C15  C14     0.00   0.0  0
 564  CONST_24  C21   C22  C13  C14     0.00   0.0  0
 564  CONST_25  C4    C3   C2   C1    180.00   0.0  0
 564  CONST_26  C10   C11  C2   C1    180.00   0.0  0
 564  CONST_27  C12   C7   C6   C5    180.00   0.0  0
 564  CONST_28  C12   C13  C14  C15   180.00   0.0  0
 564  CONST_29  C12   C7   C8   C9    180.00   0.0  0
 564  CONST_30  C12   C13  C22  C21   180.00   0.0  0
 564  CONST_31  H4    C4   C3   C2    180.00   0.0  0
 564  CONST_32  H11   C11  C2   C3    180.00   0.0  0
 564  CONST_33  H6    C6   C5   C4      0.00   0.0  0
 564  CONST_34  H3    C3   C4   C5    180.00   0.0  0
 564  CONST_35  H9    C9   C10  C5    180.00   0.0  0
 564  CONST_36  H8    C8   C9   C10   180.00   0.0  0
 564  CONST_37  H21   C21  C20  C15   180.00   0.0  0
 564  CONST_38  H14   C14  C15  C16     0.00   0.0  0
 564  CONST_39  H22   C22  C21  C20   180.00   0.0  0
 564  Var_01    C18   C17  C16  C15    45.08  30.0  1
 564  Var_02    C18   C19  C20  C15   -16.06  30.0  1
 564  Var_03    C19   C18  C17  C16   -63.95  30.0  1
 564  Var_04    C20   C15  C16  C17   -14.75  30.0  1
 564  Var_05    C20   C19  C18  C17    46.47  30.0  1
 564  Var_06    C13   C12  C7   C6    -33.58  30.0  2
 564  Var_07    C14   C13  C12  C7    152.97  30.0  2
 564  Var_08    O1    C1   C2   C3   -178.31  30.0  3
 564  Var_09    H231  C23  C16  C15   -66.07  30.0  3
 564  Var_10    H241  C24  C16  C15    58.78  30.0  3
 564  Var_11    H251  C25  C19  C18   173.91  30.0  3
 564  Var_12    H261  C26  C19  C18  -178.81  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
 564  plan-1  C1   0.020
 564  plan-1  C2   0.020
 564  plan-1  C3   0.020
 564  plan-1  C4   0.020
 564  plan-1  C5   0.020
 564  plan-1  C10  0.020
 564  plan-1  C11  0.020
 564  plan-1  C6   0.020
 564  plan-1  C7   0.020
 564  plan-1  C8   0.020
 564  plan-1  C9   0.020
 564  plan-1  C12  0.020
 564  plan-1  H3   0.020
 564  plan-1  H4   0.020
 564  plan-1  H11  0.020
 564  plan-1  H6   0.020
 564  plan-1  H8   0.020
 564  plan-1  H9   0.020
 564  plan-2  C15  0.020
 564  plan-2  C16  0.020
 564  plan-2  C19  0.020
 564  plan-2  C20  0.020
 564  plan-2  C13  0.020
 564  plan-2  C14  0.020
 564  plan-2  C21  0.020
 564  plan-2  C22  0.020
 564  plan-2  C12  0.020
 564  plan-2  H14  0.020
 564  plan-2  H21  0.020
 564  plan-2  H22  0.020
 564  plan-3  C7   0.020
 564  plan-3  C13  0.020
 564  plan-3  C12  0.020
 564  plan-3  O3   0.020
 564  plan-4  C1   0.020
 564  plan-4  C2   0.020
 564  plan-4  O1   0.020
 564  plan-4  O2   0.020

