# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:34:12 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
#
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
 EL3  EL3  (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene  ligand  39  15  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EL3
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
 EL3  CAI   C  CH2   0  -0.418  -0.1447  -1.2668  -1.0420
 EL3  CAO   C  CT    0  -0.121  -0.9726  -0.3983  -0.1085
 EL3  CAH   C  CH2   0  -0.422  -0.9482  -1.2379   1.1797
 EL3  CAG   C  CH2   0  -0.428   0.4803  -1.8248   1.1970
 EL3  CAM   C  CH1   0  -0.238   1.1015  -1.4799  -0.1779
 EL3  CAN   C  CT    0  -0.123   1.9684  -0.1994  -0.1708
 EL3  CAC   C  CH3   0  -0.658   3.0919  -0.3104   0.8694
 EL3  CAD   C  CH3   0  -0.645   2.6454  -0.0407  -1.5434
 EL3  CAJ   C  C     0   0.064   1.0931   1.0141   0.1203
 EL3  CAA   C  CH3   0  -0.745   1.7814   2.3266   0.3691
 EL3  CAK   C  C     0   0.124  -0.2365   0.9018   0.1488
 EL3  CAE   C  CH2   0  -0.501  -1.2475   2.0053   0.3787
 EL3  CAF   C  CH2   0  -0.433  -2.6117   1.3097   0.2799
 EL3  CAL   C  CH1   0  -0.222  -2.3494   0.0758  -0.5869
 EL3  CAB   C  CH3   0  -0.675  -3.4602  -0.9599  -0.5701
 EL3  HAI   H  HCH2  0   0.225  -0.6448  -2.2196  -1.2469
 EL3  HAIA  H  HCH2  0   0.228   0.0521  -0.7893  -2.0035
 EL3  HAH   H  HCH2  0   0.225  -1.1731  -0.6542   2.0745
 EL3  HAHA  H  HCH2  0   0.226  -1.6875  -2.0414   1.1268
 EL3  HAG   H  HCH2  0   0.228   1.0644  -1.4343   2.0288
 EL3  HAGA  H  HCH2  0   0.229   0.4464  -2.9074   1.3303
 EL3  HAM   H  HCH1  0   0.213   1.7217  -2.3038  -0.5432
 EL3  HAC   H  HCH3  0   0.225   3.6549  -1.2365   0.7304
 EL3  HACA  H  HCH3  0   0.231   3.7972   0.5157   0.7699
 EL3  HACB  H  HCH3  0   0.228   2.7220  -0.2952   1.8946
 EL3  HAD   H  HCH3  0   0.227   1.9228   0.0395  -2.3555
 EL3  HADA  H  HCH3  0   0.223   3.2733   0.8506  -1.5777
 EL3  HADB  H  HCH3  0   0.221   3.2931  -0.8962  -1.7507
 EL3  HAA   H  HCH3  0   0.231   2.5608   2.5238  -0.3701
 EL3  HAAA  H  HCH3  0   0.244   1.0860   3.1647   0.3410
 EL3  HAAB  H  HCH3  0   0.235   2.2731   2.3437   1.3453
 EL3  HAE   H  HCH2  0   0.237  -1.1112   2.5147   1.3355
 EL3  HAEA  H  HCH2  0   0.234  -1.1506   2.7746  -0.3942
 EL3  HAF   H  HCH2  0   0.216  -2.9535   0.9969   1.2712
 EL3  HAFA  H  HCH2  0   0.228  -3.3866   1.9568  -0.1345
 EL3  HAL   H  HCH1  0   0.218  -2.2214   0.4204  -1.6222
 EL3  HAB   H  HCH3  0   0.216  -3.7127  -1.2687   0.4456
 EL3  HABA  H  HCH3  0   0.229  -4.3690  -0.5638  -1.0264
 EL3  HABB  H  HCH3  0   0.224  -3.1782  -1.8557  -1.1270

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
 EL3  CAI  CAO   single  1.520  0.020  1.520
 EL3  CAI  CAM   single  1.531  0.020  1.531
 EL3  CAO  CAH   single  1.538  0.020  1.538
 EL3  CAO  CAK   single  1.516  0.020  1.516
 EL3  CAO  CAL   single  1.533  0.020  1.533
 EL3  CAH  CAG   single  1.544  0.020  1.544
 EL3  CAG  CAM   single  1.548  0.020  1.548
 EL3  CAM  CAN   single  1.546  0.020  1.546
 EL3  CAN  CAC   single  1.535  0.020  1.535
 EL3  CAN  CAD   single  1.539  0.020  1.539
 EL3  CAN  CAJ   single  1.524  0.020  1.524
 EL3  CAJ  CAA   single  1.503  0.020  1.503
 EL3  CAJ  CAK   double  1.335  0.020  1.335
 EL3  CAK  CAE   single  1.514  0.020  1.514
 EL3  CAE  CAF   single  1.535  0.020  1.535
 EL3  CAF  CAL   single  1.531  0.020  1.531
 EL3  CAL  CAB   single  1.519  0.020  1.519
 EL3  CAI  HAI   single  0.970  0.020  1.090
 EL3  CAI  HAIA  single  0.970  0.020  1.090
 EL3  CAH  HAH   single  0.970  0.020  1.090
 EL3  CAH  HAHA  single  0.970  0.020  1.090
 EL3  CAG  HAG   single  0.970  0.020  1.090
 EL3  CAG  HAGA  single  0.970  0.020  1.090
 EL3  CAM  HAM   single  0.970  0.020  1.090
 EL3  CAC  HAC   single  0.970  0.020  1.090
 EL3  CAC  HACA  single  0.970  0.020  1.090
 EL3  CAC  HACB  single  0.970  0.020  1.090
 EL3  CAD  HAD   single  0.970  0.020  1.090
 EL3  CAD  HADA  single  0.970  0.020  1.090
 EL3  CAD  HADB  single  0.970  0.020  1.090
 EL3  CAA  HAA   single  0.970  0.020  1.090
 EL3  CAA  HAAA  single  0.970  0.020  1.090
 EL3  CAA  HAAB  single  0.970  0.020  1.090
 EL3  CAE  HAE   single  0.970  0.020  1.090
 EL3  CAE  HAEA  single  0.970  0.020  1.090
 EL3  CAF  HAF   single  0.970  0.020  1.090
 EL3  CAF  HAFA  single  0.970  0.020  1.090
 EL3  CAL  HAL   single  0.970  0.020  1.090
 EL3  CAB  HAB   single  0.970  0.020  1.090
 EL3  CAB  HABA  single  0.970  0.020  1.090
 EL3  CAB  HABB  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
 EL3  HAIA  CAI  HAI   107.35  3.000
 EL3  HAIA  CAI  CAM   114.28  3.000
 EL3  HAI   CAI  CAM   110.85  3.000
 EL3  HAIA  CAI  CAO   112.91  3.000
 EL3  HAI   CAI  CAO   111.29  3.000
 EL3  CAM   CAI  CAO   100.15  3.000
 EL3  CAL   CAO  CAK   102.94  3.000
 EL3  CAL   CAO  CAH   116.40  3.000
 EL3  CAK   CAO  CAH   108.56  3.000
 EL3  CAL   CAO  CAI   118.31  3.000
 EL3  CAK   CAO  CAI   109.25  3.000
 EL3  CAH   CAO  CAI   101.17  3.000
 EL3  HAHA  CAH  HAH   107.06  3.000
 EL3  HAHA  CAH  CAG   110.28  3.000
 EL3  HAH   CAH  CAG   112.61  3.000
 EL3  HAHA  CAH  CAO   110.49  3.000
 EL3  HAH   CAH  CAO   113.04  3.000
 EL3  CAG   CAH  CAO   103.39  3.000
 EL3  HAGA  CAG  HAG   106.21  3.000
 EL3  HAGA  CAG  CAM   110.00  3.000
 EL3  HAG   CAG  CAM   112.55  3.000
 EL3  HAGA  CAG  CAH   110.46  3.000
 EL3  HAG   CAG  CAH   111.62  3.000
 EL3  CAM   CAG  CAH   106.06  3.000
 EL3  HAM   CAM  CAN   107.90  3.000
 EL3  HAM   CAM  CAG   110.88  3.000
 EL3  CAN   CAM  CAG   113.92  3.000
 EL3  HAM   CAM  CAI   112.19  3.000
 EL3  CAN   CAM  CAI   110.09  3.000
 EL3  CAG   CAM  CAI   101.87  3.000
 EL3  CAJ   CAN  CAD   109.93  3.000
 EL3  CAJ   CAN  CAC   110.39  3.000
 EL3  CAD   CAN  CAC   106.85  3.000
 EL3  CAJ   CAN  CAM   109.76  3.000
 EL3  CAD   CAN  CAM   109.15  3.000
 EL3  CAC   CAN  CAM   110.70  3.000
 EL3  HACB  CAC  HACA  107.14  3.000
 EL3  HACB  CAC  HAC   107.84  3.000
 EL3  HACA  CAC  HAC   107.29  3.000
 EL3  HACB  CAC  CAN   112.83  3.000
 EL3  HACA  CAC  CAN   110.89  3.000
 EL3  HAC   CAC  CAN   110.62  3.000
 EL3  HADB  CAD  HADA  107.01  3.000
 EL3  HADB  CAD  HAD   108.00  3.000
 EL3  HADA  CAD  HAD   107.34  3.000
 EL3  HADB  CAD  CAN   110.44  3.000
 EL3  HADA  CAD  CAN   111.45  3.000
 EL3  HAD   CAD  CAN   112.37  3.000
 EL3  CAK   CAJ  CAA   121.75  3.000
 EL3  CAK   CAJ  CAN   120.61  3.000
 EL3  CAA   CAJ  CAN   117.64  3.000
 EL3  HAAB  CAA  HAAA  107.34  3.000
 EL3  HAAB  CAA  HAA   106.29  3.000
 EL3  HAAA  CAA  HAA   107.41  3.000
 EL3  HAAB  CAA  CAJ   111.57  3.000
 EL3  HAAA  CAA  CAJ   112.04  3.000
 EL3  HAA   CAA  CAJ   111.87  3.000
 EL3  CAE   CAK  CAJ   127.38  3.000
 EL3  CAE   CAK  CAO   109.06  3.000
 EL3  CAJ   CAK  CAO   123.52  3.000
 EL3  HAEA  CAE  HAE   106.24  3.000
 EL3  HAEA  CAE  CAF   110.60  3.000
 EL3  HAE   CAE  CAF   112.25  3.000
 EL3  HAEA  CAE  CAK   110.23  3.000
 EL3  HAE   CAE  CAK   112.92  3.000
 EL3  CAF   CAE  CAK   104.68  3.000
 EL3  HAFA  CAF  HAF   106.96  3.000
 EL3  HAFA  CAF  CAL   112.62  3.000
 EL3  HAF   CAF  CAL   109.65  3.000
 EL3  HAFA  CAF  CAE   112.76  3.000
 EL3  HAF   CAF  CAE   110.43  3.000
 EL3  CAL   CAF  CAE   104.45  3.000
 EL3  HAL   CAL  CAB   108.03  3.000
 EL3  HAL   CAL  CAF   107.51  3.000
 EL3  CAB   CAL  CAF   114.72  3.000
 EL3  HAL   CAL  CAO   106.65  3.000
 EL3  CAB   CAL  CAO   116.27  3.000
 EL3  CAF   CAL  CAO   103.09  3.000
 EL3  HABB  CAB  HABA  107.44  3.000
 EL3  HABB  CAB  HAB   107.60  3.000
 EL3  HABA  CAB  HAB   107.41  3.000
 EL3  HABB  CAB  CAL   111.41  3.000
 EL3  HABA  CAB  CAL   110.90  3.000
 EL3  HAB   CAB  CAL   111.87  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
 EL3  Var_01  CAM  CAG  CAH  CAO   -8.94  30.0  3
 EL3  Var_02  CAN  CAJ  CAK  CAO   -0.50  30.0  1
 EL3  Var_03  CAF  CAE  CAK  CAO    1.22  30.0  1
 EL3  Var_04  CAK  CAJ  CAN  CAM   -8.88  30.0  1
 EL3  Var_05  CAL  CAF  CAE  CAK  -24.68  30.0  1
 EL3  Var_06  HAC  CAC  CAN  CAM   52.08  30.0  3
 EL3  Var_07  HAD  CAD  CAN  CAM   59.83  30.0  3
 EL3  Var_08  HAA  CAA  CAJ  CAN   46.29  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
 EL3  chir_01  CAO  CAI  CAK  CAL  negativ
 EL3  chir_02  CAM  CAI  CAG  CAN  positiv
 EL3  chir_03  CAL  CAB  CAF  CAO  negativ

