# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:06:38 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
#
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
 A80  A80  '4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid'  ligand  50  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A80
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
 A80  C1    C  CT     0  -0.170  -3.8464  -1.7354   0.3062
 A80  C2    C  CH2    0  -0.426  -5.3224  -1.4005   0.5399
 A80  C3    C  CH2    0  -0.423  -5.8425  -0.3529  -0.4223
 A80  C4    C  CT     0  -0.164  -5.1304   0.9928  -0.2558
 A80  C5    C  CR6    0   0.115  -3.6247   0.7836  -0.1691
 A80  C6    C  CR16   0  -0.298  -2.7770   1.8798  -0.3323
 A80  C7    C  CR16   0  -0.324  -1.3977   1.7937  -0.2744
 A80  C8    C  CR6    0   0.394  -0.8140   0.5492  -0.0422
 A80  C9    C  CR16   0  -0.429  -1.6471  -0.5490   0.1426
 A80  C10   C  CR6    0   0.156  -3.0366  -0.4603   0.0987
 A80  N11   N  NH1    0  -0.760   0.5645   0.3084   0.0024
 A80  C12   C  C      0   0.521   1.5902   1.1940  -0.0207
 A80  C13   C  C      0  -0.054   2.9490   0.5762  -0.0313
 A80  C14   C  C1     0  -0.256   4.0015   1.2859   0.5433
 A80  C15   C  C1     0  -0.277   5.2816   0.7582   0.5481
 A80  C16   C  C      0  -0.096   5.5513  -0.4749  -0.0413
 A80  C17   C  C1     0  -0.275   4.5010  -1.1675  -0.6364
 A80  C18   C  C1     0  -0.285   3.2129  -0.6551  -0.6289
 A80  C19   C  C      0   0.401   6.9646  -1.0498  -0.0376
 A80  C20   C  CH3    0  -0.636  -3.7020  -2.6200  -0.9399
 A80  C21   C  CH3    0  -0.649  -3.3482  -2.5190   1.5260
 A80  C22   C  CH3    0  -0.650  -5.4995   1.8703  -1.4572
 A80  C23   C  CH3    0  -0.635  -5.6117   1.6845   1.0276
 A80  O24   O  O      0  -0.466   1.4456   2.4058  -0.0205
 A80  O25   O  OC    -1  -0.589   7.1219  -2.1385  -0.6215
 A80  O26   O  O      0  -0.588   7.8339  -0.3797   0.5491
 A80  H2    H  HCH2   0   0.232  -5.9105  -2.3188   0.4565
 A80  H21   H  HCH2   0   0.228  -5.4588  -1.0548   1.5694
 A80  H3    H  HCH2   0   0.226  -5.7249  -0.7013  -1.4539
 A80  H4    H  HCH2   0   0.231  -6.9161  -0.2031  -0.2753
 A80  H6    H  HCR6   0   0.243  -3.2025   2.8584  -0.5184
 A80  H7    H  HCR6   0   0.273  -0.8025   2.6807  -0.4149
 A80  H9    H  HCR6   0   0.254  -1.1857  -1.5131   0.3270
 A80  H11   H  HNH1   0   0.420   0.8131  -0.6609   0.1279
 A80  H14   H  H      0   0.255   3.8143   2.2485   1.0011
 A80  H15   H  H      0   0.250   6.0865   1.3111   1.0134
 A80  H17   H  H      0   0.251   4.6940  -2.1172  -1.1163
 A80  H18   H  H      0   0.259   2.4277  -1.2146  -1.1233
 A80  H201  H  HCH3   0   0.231  -4.0802  -2.1264  -1.8358
 A80  H202  H  HCH3   0   0.230  -2.6574  -2.8759  -1.1244
 A80  H203  H  HCH3   0   0.225  -4.2557  -3.5530  -0.8109
 A80  H211  H  HCH3   0   0.231  -4.0078  -3.3691   1.7118
 A80  H212  H  HCH3   0   0.230  -2.3430  -2.9196   1.3904
 A80  H213  H  HCH3   0   0.229  -3.3431  -1.8972   2.4230
 A80  H221  H  HCH3   0   0.229  -6.5855   1.9053  -1.5687
 A80  H222  H  HCH3   0   0.228  -5.1557   2.8997  -1.3506
 A80  H223  H  HCH3   0   0.228  -5.0826   1.4703  -2.3830
 A80  H231  H  HCH3   0   0.229  -5.4089   1.0827   1.9148
 A80  H232  H  HCH3   0   0.229  -5.1157   2.6464   1.1682
 A80  H233  H  HCH3   0   0.223  -6.6879   1.8676   0.9850

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
 A80  C1   C2    single    1.531  0.020  1.531
 A80  C1   C10   single    1.525  0.020  1.525
 A80  C1   C20   single    1.535  0.020  1.535
 A80  C1   C21   single    1.533  0.020  1.533
 A80  C2   C3    single    1.515  0.020  1.515
 A80  C3   C4    single    1.532  0.020  1.532
 A80  C4   C5    single    1.523  0.020  1.523
 A80  C4   C22   single    1.533  0.020  1.533
 A80  C4   C23   single    1.535  0.020  1.535
 A80  C5   C6    aromatic  1.395  0.020  1.395
 A80  C5   C10   aromatic  1.402  0.020  1.402
 A80  C6   C7    aromatic  1.383  0.020  1.383
 A80  C7   C8    aromatic  1.394  0.020  1.394
 A80  C8   C9    aromatic  1.391  0.020  1.391
 A80  C8   N11   single    1.400  0.020  1.400
 A80  C9   C10   aromatic  1.393  0.020  1.393
 A80  N11  C12   single    1.355  0.020  1.355
 A80  C12  C13   single    1.493  0.020  1.493
 A80  C12  O24   double    1.220  0.020  1.220
 A80  C13  C14   aromatic  1.393  0.020  1.393
 A80  C13  C18   aromatic  1.394  0.020  1.394
 A80  C14  C15   aromatic  1.385  0.020  1.385
 A80  C15  C16   aromatic  1.393  0.020  1.393
 A80  C16  C17   aromatic  1.392  0.020  1.392
 A80  C16  C19   single    1.526  0.020  1.526
 A80  C17  C18   aromatic  1.386  0.020  1.386
 A80  C19  O25   deloc     1.245  0.020  1.245
 A80  C19  O26   deloc     1.245  0.020  1.245
 A80  C2   H2    single    0.970  0.020  1.090
 A80  C2   H21   single    0.970  0.020  1.090
 A80  C3   H3    single    0.970  0.020  1.090
 A80  C3   H4    single    0.970  0.020  1.090
 A80  C6   H6    single    0.930  0.020  1.080
 A80  C7   H7    single    0.930  0.020  1.080
 A80  C9   H9    single    0.930  0.020  1.080
 A80  N11  H11   single    0.860  0.020  1.020
 A80  C14  H14   single    0.930  0.020  1.080
 A80  C15  H15   single    0.930  0.020  1.080
 A80  C17  H17   single    0.930  0.020  1.080
 A80  C18  H18   single    0.930  0.020  1.080
 A80  C20  H201  single    0.970  0.020  1.090
 A80  C20  H202  single    0.970  0.020  1.090
 A80  C20  H203  single    0.970  0.020  1.090
 A80  C21  H211  single    0.970  0.020  1.090
 A80  C21  H212  single    0.970  0.020  1.090
 A80  C21  H213  single    0.970  0.020  1.090
 A80  C22  H221  single    0.970  0.020  1.090
 A80  C22  H222  single    0.970  0.020  1.090
 A80  C22  H223  single    0.970  0.020  1.090
 A80  C23  H231  single    0.970  0.020  1.090
 A80  C23  H232  single    0.970  0.020  1.090
 A80  C23  H233  single    0.970  0.020  1.090

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
 A80  C21   C1   C20   108.71  3.000
 A80  C21   C1   C10   111.29  3.000
 A80  C20   C1   C10   108.75  3.000
 A80  C21   C1   C2    107.67  3.000
 A80  C20   C1   C2    109.91  3.000
 A80  C10   C1   C2    110.48  3.000
 A80  H21   C2   H2    105.65  3.000
 A80  H21   C2   C3    109.65  3.000
 A80  H2    C2   C3    110.34  3.000
 A80  H21   C2   C1    109.44  3.000
 A80  H2    C2   C1    108.85  3.000
 A80  C3    C2   C1    112.66  3.000
 A80  H4    C3   H3    105.99  3.000
 A80  H4    C3   C4    108.75  3.000
 A80  H3    C3   C4    109.39  3.000
 A80  H4    C3   C2    110.27  3.000
 A80  H3    C3   C2    109.96  3.000
 A80  C4    C3   C2    112.27  3.000
 A80  C23   C4   C22   108.77  3.000
 A80  C23   C4   C5    108.92  3.000
 A80  C22   C4   C5    111.19  3.000
 A80  C23   C4   C3    109.93  3.000
 A80  C22   C4   C3    107.81  3.000
 A80  C5    C4   C3    110.20  3.000
 A80  C10   C5   C6    117.69  3.000
 A80  C10   C5   C4    123.20  3.000
 A80  C6    C5   C4    119.09  3.000
 A80  H6    C6   C7    117.08  3.000
 A80  H6    C6   C5    119.42  3.000
 A80  C7    C6   C5    123.50  3.000
 A80  H7    C7   C8    121.70  3.000
 A80  H7    C7   C6    119.61  3.000
 A80  C8    C7   C6    118.69  3.000
 A80  N11   C8   C9    116.73  3.000
 A80  N11   C8   C7    124.82  3.000
 A80  C9    C8   C7    118.45  3.000
 A80  H9    C9   C10   119.09  3.000
 A80  H9    C9   C8    118.02  3.000
 A80  C10   C9   C8    122.89  3.000
 A80  C9    C10  C5    118.75  3.000
 A80  C9    C10  C1    118.18  3.000
 A80  C5    C10  C1    123.05  3.000
 A80  H11   N11  C12   116.33  3.000
 A80  H11   N11  C8    114.33  3.000
 A80  C12   N11  C8    129.22  3.000
 A80  O24   C12  C13   121.25  3.000
 A80  O24   C12  N11   124.00  3.000
 A80  C13   C12  N11   114.75  3.000
 A80  C18   C13  C14   118.93  3.000
 A80  C18   C13  C12   122.75  3.000
 A80  C14   C13  C12   118.29  3.000
 A80  H14   C14  C15   119.83  3.000
 A80  H14   C14  C13   119.79  3.000
 A80  C15   C14  C13   120.37  3.000
 A80  H15   C15  C16   119.37  3.000
 A80  H15   C15  C14   119.64  3.000
 A80  C16   C15  C14   120.99  3.000
 A80  C19   C16  C17   120.83  3.000
 A80  C19   C16  C15   120.78  3.000
 A80  C17   C16  C15   118.38  3.000
 A80  H17   C17  C18   119.52  3.000
 A80  H17   C17  C16   119.48  3.000
 A80  C18   C17  C16   121.00  3.000
 A80  H18   C18  C17   118.69  3.000
 A80  H18   C18  C13   120.97  3.000
 A80  C17   C18  C13   120.31  3.000
 A80  O26   C19  O25   127.12  3.000
 A80  O26   C19  C16   116.44  3.000
 A80  O25   C19  C16   116.44  3.000
 A80  H203  C20  H202  107.75  3.000
 A80  H203  C20  H201  107.92  3.000
 A80  H202  C20  H201  107.42  3.000
 A80  H203  C20  C1    110.40  3.000
 A80  H202  C20  C1    111.25  3.000
 A80  H201  C20  C1    111.93  3.000
 A80  H213  C21  H212  107.89  3.000
 A80  H213  C21  H211  107.85  3.000
 A80  H212  C21  H211  106.97  3.000
 A80  H213  C21  C1    111.36  3.000
 A80  H212  C21  C1    112.86  3.000
 A80  H211  C21  C1    109.70  3.000
 A80  H223  C22  H222  107.97  3.000
 A80  H223  C22  H221  107.76  3.000
 A80  H222  C22  H221  107.05  3.000
 A80  H223  C22  C4    111.29  3.000
 A80  H222  C22  C4    112.82  3.000
 A80  H221  C22  C4    109.74  3.000
 A80  H233  C23  H232  107.75  3.000
 A80  H233  C23  H231  107.89  3.000
 A80  H232  C23  H231  107.27  3.000
 A80  H233  C23  C4    110.59  3.000
 A80  H232  C23  C4    111.24  3.000
 A80  H231  C23  C4    111.90  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
 A80  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 A80  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 A80  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 A80  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 A80  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 A80  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 A80  CONST_07  C16   C15  C14  C13     0.00   0.0  0
 A80  CONST_08  C16   C17  C18  C13     0.00   0.0  0
 A80  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 A80  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 A80  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 A80  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 A80  CONST_13  N11   C8   C7   C6    180.00   0.0  0
 A80  CONST_14  N11   C8   C9   C10   180.00   0.0  0
 A80  CONST_15  C15   C14  C13  C12   180.00   0.0  0
 A80  CONST_16  C17   C18  C13  C12   180.00   0.0  0
 A80  CONST_17  C19   C16  C15  C14   180.00   0.0  0
 A80  CONST_18  C19   C16  C17  C18   180.00   0.0  0
 A80  CONST_19  H9    C9   C10  C1      0.00   0.0  0
 A80  CONST_20  H6    C6   C5   C4      0.00   0.0  0
 A80  CONST_21  H7    C7   C6   C5    180.00   0.0  0
 A80  CONST_22  H15   C15  C14  C13   180.00   0.0  0
 A80  CONST_23  H17   C17  C18  C13   180.00   0.0  0
 A80  CONST_24  H18   C18  C13  C14   180.00   0.0  0
 A80  CONST_25  H14   C14  C15  C16   180.00   0.0  0
 A80  CONST_26  C13   C12  N11  C8    180.00   0.0  0
 A80  CONST_27  C12   N11  C8   C7      0.00   0.0  0
 A80  CONST_28  C12   N11  C8   C9    180.00   0.0  0
 A80  CONST_29  H11   N11  C8   C7    180.00   0.0  0
 A80  CONST_30  O24   C12  N11  C8      0.00   0.0  0
 A80  Var_01    C4    C3   C2   C1    -63.17  30.0  1
 A80  Var_02    C5    C10  C1   C2    -14.58  30.0  1
 A80  Var_03    C5    C4   C3   C2     46.15  30.0  1
 A80  Var_04    C10   C1   C2   C3     44.43  30.0  1
 A80  Var_05    C6    C5   C4   C3    165.00  30.0  1
 A80  Var_06    C14   C13  C12  N11  -150.94  30.0  2
 A80  Var_07    O25   C19  C16  C15  -177.94  30.0  2
 A80  Var_08    H201  C20  C1   C2     60.07  30.0  3
 A80  Var_09    H211  C21  C1   C2     52.97  30.0  3
 A80  Var_10    H221  C22  C4   C3     52.25  30.0  3
 A80  Var_11    H231  C23  C4   C3     59.94  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
 A80  plan-1  C12  0.020
 A80  plan-1  C13  0.020
 A80  plan-1  C14  0.020
 A80  plan-1  C15  0.020
 A80  plan-1  C16  0.020
 A80  plan-1  C17  0.020
 A80  plan-1  C18  0.020
 A80  plan-1  C19  0.020
 A80  plan-1  H14  0.020
 A80  plan-1  H15  0.020
 A80  plan-1  H17  0.020
 A80  plan-1  H18  0.020
 A80  plan-2  C1   0.020
 A80  plan-2  C4   0.020
 A80  plan-2  C5   0.020
 A80  plan-2  C6   0.020
 A80  plan-2  C7   0.020
 A80  plan-2  C8   0.020
 A80  plan-2  C9   0.020
 A80  plan-2  C10  0.020
 A80  plan-2  N11  0.020
 A80  plan-2  H6   0.020
 A80  plan-2  H7   0.020
 A80  plan-2  H9   0.020
 A80  plan-3  C8   0.020
 A80  plan-3  N11  0.020
 A80  plan-3  C12  0.020
 A80  plan-3  C13  0.020
 A80  plan-3  O24  0.020
 A80  plan-3  H11  0.020
 A80  plan-4  C16  0.020
 A80  plan-4  C19  0.020
 A80  plan-4  O25  0.020
 A80  plan-4  O26  0.020

