# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:39:42 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)c3ccc(O)cc3
#
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
 T73  T73  '(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate'  ligand  42  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T73
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
 T73  O1   O  O     0  -0.459   0.7317   2.1767   0.6699
 T73  C8   C  C     0   0.595   0.9230   1.0486   0.2753
 T73  O    O  O2    0  -0.477  -0.0482   0.2197  -0.0709
 T73  C6   C  CH1   0   0.084  -1.3994   0.6847  -0.0046
 T73  C7   C  CH2   0  -0.474  -1.9586   0.8079   1.4303
 T73  C2   C  CH1   0  -0.222  -3.1790  -0.1204   1.3977
 T73  C5   C  CT    0  -0.082  -2.3260  -0.3380  -0.6845
 T73  C15  C  CH3   0  -0.679  -2.2336  -0.3388  -2.1949
 T73  C4   C  CH2   0  -0.445  -2.0715  -1.7111  -0.0353
 T73  C3   C  CH2   0  -0.445  -2.6431  -1.5597   1.3947
 T73  C1   C  CT    0  -0.040  -3.6930   0.0585  -0.0486
 T73  C16  C  CH3   0  -0.663  -4.8464  -0.8724  -0.4174
 T73  C    C  CH3   0  -0.665  -4.1583   1.4786  -0.3775
 T73  C9   C  CR6   0  -0.118   2.2643   0.4460   0.1244
 T73  C14  C  CR16  0  -0.242   3.3821   1.2065   0.4643
 T73  C13  C  CR16  0  -0.372   4.6586   0.6940   0.3352
 T73  C12  C  CR6   0   0.368   4.8412  -0.6034  -0.1438
 T73  O2   O  OH1   0  -0.618   6.0534  -1.1540  -0.2937
 T73  C11  C  CR16  0  -0.324   3.7296  -1.3751  -0.4861
 T73  C10  C  CR16  0  -0.261   2.4584  -0.8528  -0.3519
 T73  H1   H  HCH1  0   0.249  -1.4441   1.6431  -0.5276
 T73  H2   H  HCH2  0   0.244  -1.2317   0.5016   2.1849
 T73  H3   H  HCH2  0   0.247  -2.2295   1.8404   1.6510
 T73  H4   H  HCH1  0   0.221  -3.9110   0.0794   2.1830
 T73  H5   H  HCH3  0   0.232  -1.2296  -0.6069  -2.5301
 T73  H6   H  HCH3  0   0.229  -2.9246  -1.0641  -2.6283
 T73  H7   H  HCH3  0   0.225  -2.4701   0.6414  -2.6151
 T73  H8   H  HCH2  0   0.234  -2.5990  -2.4861  -0.5950
 T73  H9   H  HCH2  0   0.246  -1.0184  -1.9915  -0.0491
 T73  H10  H  HCH2  0   0.230  -1.8846  -1.7018   2.1670
 T73  H11  H  HCH2  0   0.234  -3.4306  -2.2886   1.5924
 T73  H12  H  HCH3  0   0.228  -5.7494  -0.5712   0.1180
 T73  H13  H  HCH3  0   0.226  -5.0697  -0.8050  -1.4844
 T73  H14  H  HCH3  0   0.235  -4.6711  -1.9217  -0.1869
 T73  H15  H  HCH3  0   0.233  -3.4208   2.2562  -0.1848
 T73  H16  H  HCH3  0   0.228  -4.4396   1.5553  -1.4298
 T73  H17  H  HCH3  0   0.230  -5.0443   1.7293   0.2093
 T73  H18  H  HCR6  0   0.265   3.2563   2.2152   0.8347
 T73  H19  H  HCR6  0   0.279   5.5146   1.3022   0.6035
 T73  H20  H  HOH1  0   0.480   6.7453  -0.5290  -0.0474
 T73  H21  H  HCR6  0   0.272   3.8702  -2.3818  -0.8585
 T73  H22  H  HCR6  0   0.269   1.6136  -1.4708  -0.6245

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
 T73  O2   C12  single    1.340  0.020  1.340
 T73  C12  C13  aromatic  1.395  0.020  1.395
 T73  C12  C11  aromatic  1.396  0.020  1.396
 T73  C13  C14  aromatic  1.382  0.020  1.382
 T73  C11  C10  aromatic  1.381  0.020  1.381
 T73  C14  C9   aromatic  1.394  0.020  1.394
 T73  C10  C9   aromatic  1.397  0.020  1.397
 T73  C9   C8   single    1.478  0.020  1.478
 T73  C8   O    single    1.323  0.020  1.323
 T73  C8   O1   double    1.210  0.020  1.210
 T73  O    C6   single    1.431  0.020  1.431
 T73  C7   C6   single    1.545  0.020  1.545
 T73  C7   C2   single    1.534  0.020  1.534
 T73  C6   C5   single    1.538  0.020  1.538
 T73  C2   C3   single    1.536  0.020  1.536
 T73  C2   C1   single    1.545  0.020  1.545
 T73  C    C1   single    1.530  0.020  1.530
 T73  C3   C4   single    1.547  0.020  1.547
 T73  C5   C1   single    1.559  0.020  1.559
 T73  C5   C4   single    1.540  0.020  1.540
 T73  C5   C15  single    1.513  0.020  1.513
 T73  C1   C16  single    1.527  0.020  1.527
 T73  C6   H1   single    0.970  0.020  1.090
 T73  C7   H2   single    0.970  0.020  1.090
 T73  C7   H3   single    0.970  0.020  1.090
 T73  C2   H4   single    0.970  0.020  1.090
 T73  C15  H5   single    0.970  0.020  1.090
 T73  C15  H6   single    0.970  0.020  1.090
 T73  C15  H7   single    0.970  0.020  1.090
 T73  C4   H8   single    0.970  0.020  1.090
 T73  C4   H9   single    0.970  0.020  1.090
 T73  C3   H10  single    0.970  0.020  1.090
 T73  C3   H11  single    0.970  0.020  1.090
 T73  C16  H12  single    0.970  0.020  1.090
 T73  C16  H13  single    0.970  0.020  1.090
 T73  C16  H14  single    0.970  0.020  1.090
 T73  C    H15  single    0.970  0.020  1.090
 T73  C    H16  single    0.970  0.020  1.090
 T73  C    H17  single    0.970  0.020  1.090
 T73  C14  H18  single    0.930  0.020  1.080
 T73  C13  H19  single    0.930  0.020  1.080
 T73  O2   H20  single    0.850  0.020  0.980
 T73  C11  H21  single    0.930  0.020  1.080
 T73  C10  H22  single    0.930  0.020  1.080

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
 T73  C9   C8   O    112.58  3.000
 T73  O    C8   O1   123.59  3.000
 T73  C9   C8   O1   123.83  3.000
 T73  C6   O    C8   118.53  3.000
 T73  H1   C6   C5   110.30  3.000
 T73  H1   C6   C7   111.09  3.000
 T73  C5   C6   C7   104.21  3.000
 T73  H1   C6   O    107.55  3.000
 T73  C5   C6   O    109.41  3.000
 T73  C7   C6   O    114.26  3.000
 T73  H3   C7   H2   106.93  3.000
 T73  H3   C7   C2   112.33  3.000
 T73  H2   C7   C2   112.01  3.000
 T73  H3   C7   C6   110.70  3.000
 T73  H2   C7   C6   112.25  3.000
 T73  C2   C7   C6   102.71  3.000
 T73  H4   C2   C1   115.39  3.000
 T73  H4   C2   C3   114.01  3.000
 T73  C1   C2   C3   102.87  3.000
 T73  H4   C2   C7   114.04  3.000
 T73  C1   C2   C7   102.38  3.000
 T73  C3   C2   C7   106.84  3.000
 T73  C1   C5   C4   101.52  3.000
 T73  C4   C5   C15  114.22  3.000
 T73  C1   C5   C15  117.44  3.000
 T73  C15  C5   C6   113.87  3.000
 T73  C4   C5   C6   107.87  3.000
 T73  C1   C5   C6   100.30  3.000
 T73  H7   C15  H6   107.85  3.000
 T73  H7   C15  H5   107.54  3.000
 T73  H6   C15  H5   107.28  3.000
 T73  H7   C15  C5   111.73  3.000
 T73  H6   C15  C5   110.98  3.000
 T73  H5   C15  C5   111.27  3.000
 T73  H9   C4   H8   106.13  3.000
 T73  H9   C4   C3   113.19  3.000
 T73  H8   C4   C3   111.39  3.000
 T73  H9   C4   C5   112.56  3.000
 T73  H8   C4   C5   109.69  3.000
 T73  C3   C4   C5   103.96  3.000
 T73  H11  C3   H10  106.64  3.000
 T73  H11  C3   C4   111.63  3.000
 T73  H10  C3   C4   112.60  3.000
 T73  H11  C3   C2   111.96  3.000
 T73  H10  C3   C2   111.28  3.000
 T73  C4   C3   C2   102.85  3.000
 T73  C    C1   C16  106.51  3.000
 T73  C16  C1   C5   114.12  3.000
 T73  C    C1   C5   114.52  3.000
 T73  C16  C1   C2   113.99  3.000
 T73  C5   C1   C2    93.48  3.000
 T73  C    C1   C2   114.19  3.000
 T73  H14  C16  H13  107.41  3.000
 T73  H14  C16  H12  107.17  3.000
 T73  H13  C16  H12  107.03  3.000
 T73  H14  C16  C1   114.50  3.000
 T73  H13  C16  C1   110.65  3.000
 T73  H12  C16  C1   109.75  3.000
 T73  H17  C    H16  107.03  3.000
 T73  H17  C    H15  106.89  3.000
 T73  H16  C    H15  107.15  3.000
 T73  H17  C    C1   110.14  3.000
 T73  H16  C    C1   110.52  3.000
 T73  H15  C    C1   114.76  3.000
 T73  C10  C9   C14  118.61  3.000
 T73  C10  C9   C8   122.68  3.000
 T73  C14  C9   C8   118.71  3.000
 T73  H18  C14  C13  119.03  3.000
 T73  H18  C14  C9   119.92  3.000
 T73  C13  C14  C9   121.05  3.000
 T73  H19  C13  C12  120.23  3.000
 T73  H19  C13  C14  119.90  3.000
 T73  C12  C13  C14  119.87  3.000
 T73  C11  C12  O2   117.77  3.000
 T73  C11  C12  C13  119.61  3.000
 T73  O2   C12  C13  122.62  3.000
 T73  H20  O2   C12  110.74  3.000
 T73  H21  C11  C10  120.32  3.000
 T73  H21  C11  C12  119.67  3.000
 T73  C10  C11  C12  120.01  3.000
 T73  H22  C10  C11  118.58  3.000
 T73  H22  C10  C9   120.57  3.000
 T73  C11  C10  C9   120.85  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
 T73  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 T73  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 T73  CONST_03  C11  C12  C13  C14     0.00   0.0  0
 T73  CONST_04  C11  C10  C9   C14     0.00   0.0  0
 T73  CONST_05  C10  C11  C12  C13     0.00   0.0  0
 T73  CONST_06  C10  C9   C14  C13     0.00   0.0  0
 T73  CONST_07  C13  C14  C9   C8    180.00   0.0  0
 T73  CONST_08  C11  C10  C9   C8    180.00   0.0  0
 T73  CONST_09  O2   C12  C13  C14   180.00   0.0  0
 T73  CONST_10  C10  C11  C12  O2    180.00   0.0  0
 T73  CONST_11  H19  C13  C14  C9    180.00   0.0  0
 T73  CONST_12  H21  C11  C10  C9    180.00   0.0  0
 T73  CONST_13  H22  C10  C9   C14   180.00   0.0  0
 T73  CONST_14  H18  C14  C13  C12   180.00   0.0  0
 T73  Var_01    C5   C4   C3   C2      0.74  30.0  1
 T73  Var_02    C14  C9   C8   O1      0.61  30.0  3
 T73  Var_03    C9   C8   O    C6   -178.52  30.0  1
 T73  Var_04    H15  C    C1   C2     54.60  30.0  3
 T73  Var_05    H12  C16  C1   C2     70.34  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T73  chir_01  C6  O   C7  C5   positiv
 T73  chir_02  C2  C1  C3  C7   negativ
 T73  chir_03  C5  C6  C4  C15  positiv

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
 T73  plan-1  C8   0.020
 T73  plan-1  C9   0.020
 T73  plan-1  C14  0.020
 T73  plan-1  C13  0.020
 T73  plan-1  C12  0.020
 T73  plan-1  O2   0.020
 T73  plan-1  C11  0.020
 T73  plan-1  C10  0.020
 T73  plan-1  H18  0.020
 T73  plan-1  H19  0.020
 T73  plan-1  H21  0.020
 T73  plan-1  H22  0.020
 T73  plan-2  O1   0.020
 T73  plan-2  C8   0.020
 T73  plan-2  O    0.020
 T73  plan-2  C9   0.020

