# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:53:25 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]3(C)[C@H]1C=CC3=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
 BGV  BGV  '(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate'  ligand  42  22  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGV
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
 BGV  CAA   C  C2    0  -0.574   3.0945   1.5336   0.0387
 BGV  CAB   C  CH3   0  -0.770  -0.8616   3.7593   1.4843
 BGV  CAC   C  CH3   0  -0.672  -1.7615  -3.6055   1.1256
 BGV  CAD   C  CH3   0  -0.673  -1.1203  -0.6944  -2.0626
 BGV  OAE   O  O     0  -0.448   0.2545   3.4122  -0.6132
 BGV  CAH   C  C1    0  -0.329  -3.5414   0.0636  -0.0887
 BGV  CAI   C  C1    0  -0.142  -3.0809  -1.0388   0.5054
 BGV  CAJ   C  CH2   0  -0.460   0.4599  -2.6573   0.5719
 BGV  OAK   O  O2    0  -0.475  -0.2646   1.6512   0.6799
 BGV  OAL   O  O2    0  -0.454   2.7143  -1.9677   0.1862
 BGV  CAM   C  C     0   0.580  -0.2289   2.9553   0.3897
 BGV  CAN   C  C     0   0.001   2.5929   0.3193   0.2195
 BGV  CAO   C  C     0   0.423  -2.4273   0.7911  -0.6956
 BGV  CAP   C  C     0   0.555   3.4670  -0.8749   0.3006
 BGV  CAQ   C  CH1   0  -0.246  -1.0347  -2.5926   0.2426
 BGV  CAR   C  CH1   0   0.071   1.3432  -1.6430  -0.1275
 BGV  CAS   C  CH1   0  -0.283  -1.5879  -1.1745   0.4337
 BGV  CAT   C  CH1   0   0.093   0.0843   0.6595  -0.2970
 BGV  CAU   C  CH1   0  -0.368   1.1853  -0.1868   0.3490
 BGV  CAV   C  CT    0  -0.272  -1.1937  -0.1228  -0.6348
 BGV  HAB   H  HCH3  0   0.276  -1.9448   3.6303   1.4473
 BGV  HABA  H  HCH3  0   0.270  -0.5278   3.4261   2.4657
 BGV  HABB  H  HCH3  0   0.263  -0.6336   4.8142   1.3610
 BGV  HACA  H  HCH3  0   0.239  -2.7951  -3.7528   0.8137
 BGV  HACB  H  HCH3  0   0.243  -1.2693  -4.5774   1.0749
 BGV  HAD   H  HCH3  0   0.261  -0.9644   0.1172  -2.7743
 BGV  HADA  H  HCH3  0   0.259  -0.3145  -1.4095  -2.2054
 BGV  HADB  H  HCH3  0   0.257  -2.0472  -1.2022  -2.3316
 BGV  HAH   H  H     0   0.273  -4.5662   0.4069  -0.1087
 BGV  HAI   H  H     0   0.283  -3.6989  -1.7384   1.0520
 BGV  HAJ   H  HCH2  0   0.240   0.5882  -2.5348   1.6534
 BGV  HAJA  H  HCH2  0   0.262   0.8187  -3.6584   0.3196
 BGV  HAQ   H  HCH1  0   0.254  -1.1810  -2.8990  -0.7966
 BGV  HAR   H  HCH1  0   0.269   1.2546  -1.7230  -1.2129
 BGV  HAS   H  HCH1  0   0.283  -1.2326  -0.8275   1.4168
 BGV  HAT   H  HCH1  0   0.271   0.4598   1.1419  -1.2020
 BGV  HAU   H  HCH1  0   0.300   0.9638  -0.2442   1.4234
 BGV  HAA   H  H     0   0.274   4.1657   1.6719  -0.0338
 BGV  HAAA  H  H     0   0.268   2.4859   2.4196  -0.0611
 BGV  HAC   H  HCH3  0   0.227  -1.7645  -3.2904   2.1716
 BGV  OAF   O  O     0  -0.407  -2.4641   1.8856  -1.2116
 BGV  OAG   O  O     0  -0.424   4.6587  -0.9314   0.4422

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
 BGV  CAA  CAN   double  1.326  0.020  1.326
 BGV  CAB  CAM   single  1.498  0.020  1.498
 BGV  CAC  CAQ   single  1.528  0.020  1.528
 BGV  CAD  CAV   single  1.540  0.020  1.540
 BGV  OAE  CAM   double  1.203  0.020  1.203
 BGV  OAF  CAO   double  1.211  0.020  1.211
 BGV  OAG  CAP   double  1.201  0.020  1.201
 BGV  CAH  CAI   double  1.334  0.020  1.334
 BGV  CAH  CAO   single  1.462  0.020  1.462
 BGV  CAI  CAS   single  1.501  0.020  1.501
 BGV  CAJ  CAQ   single  1.532  0.020  1.532
 BGV  CAJ  CAR   single  1.516  0.020  1.516
 BGV  OAK  CAM   single  1.337  0.020  1.337
 BGV  OAK  CAT   single  1.435  0.020  1.435
 BGV  OAL  CAP   single  1.332  0.020  1.332
 BGV  OAL  CAR   single  1.443  0.020  1.443
 BGV  CAN  CAP   single  1.482  0.020  1.482
 BGV  CAN  CAU   single  1.502  0.020  1.502
 BGV  CAO  CAV   single  1.536  0.020  1.536
 BGV  CAQ  CAS   single  1.534  0.020  1.534
 BGV  CAR  CAU   single  1.540  0.020  1.540
 BGV  CAS  CAV   single  1.550  0.020  1.550
 BGV  CAT  CAU   single  1.532  0.020  1.532
 BGV  CAT  CAV   single  1.536  0.020  1.536
 BGV  CAA  HAA   single  0.930  0.020  1.080
 BGV  CAA  HAAA  single  0.930  0.020  1.080
 BGV  CAB  HAB   single  0.970  0.020  1.090
 BGV  CAB  HABA  single  0.970  0.020  1.090
 BGV  CAB  HABB  single  0.970  0.020  1.090
 BGV  CAC  HAC   single  0.970  0.020  1.090
 BGV  CAC  HACA  single  0.970  0.020  1.090
 BGV  CAC  HACB  single  0.970  0.020  1.090
 BGV  CAD  HAD   single  0.970  0.020  1.090
 BGV  CAD  HADA  single  0.970  0.020  1.090
 BGV  CAD  HADB  single  0.970  0.020  1.090
 BGV  CAH  HAH   single  0.930  0.020  1.080
 BGV  CAI  HAI   single  0.930  0.020  1.080
 BGV  CAJ  HAJ   single  0.970  0.020  1.090
 BGV  CAJ  HAJA  single  0.970  0.020  1.090
 BGV  CAQ  HAQ   single  0.970  0.020  1.090
 BGV  CAR  HAR   single  0.970  0.020  1.090
 BGV  CAS  HAS   single  0.970  0.020  1.090
 BGV  CAT  HAT   single  0.970  0.020  1.090
 BGV  CAU  HAU   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
 BGV  HAAA  CAA  HAA   116.54  3.000
 BGV  HAAA  CAA  CAN   123.42  3.000
 BGV  HAA   CAA  CAN   120.02  3.000
 BGV  HABB  CAB  HABA  109.58  3.000
 BGV  HABB  CAB  HAB   108.61  3.000
 BGV  HABA  CAB  HAB   107.37  3.000
 BGV  HABB  CAB  CAM   110.46  3.000
 BGV  HABA  CAB  CAM   111.40  3.000
 BGV  HAB   CAB  CAM   109.32  3.000
 BGV  HACB  CAC  HACA  107.12  3.000
 BGV  HACB  CAC  HAC   107.62  3.000
 BGV  HACA  CAC  HAC   108.09  3.000
 BGV  HACB  CAC  CAQ   110.44  3.000
 BGV  HACA  CAC  CAQ   112.05  3.000
 BGV  HAC   CAC  CAQ   111.31  3.000
 BGV  HADB  CAD  HADA  106.94  3.000
 BGV  HADB  CAD  HAD   107.88  3.000
 BGV  HADA  CAD  HAD   107.34  3.000
 BGV  HADB  CAD  CAV   111.16  3.000
 BGV  HADA  CAD  CAV   113.67  3.000
 BGV  HAD   CAD  CAV   109.61  3.000
 BGV  HAH   CAH  CAO   123.82  3.000
 BGV  HAH   CAH  CAI   126.71  3.000
 BGV  CAO   CAH  CAI   109.44  3.000
 BGV  HAI   CAI  CAS   122.28  3.000
 BGV  HAI   CAI  CAH   124.21  3.000
 BGV  CAS   CAI  CAH   113.37  3.000
 BGV  HAJA  CAJ  HAJ   106.96  3.000
 BGV  HAJA  CAJ  CAR   108.36  3.000
 BGV  HAJ   CAJ  CAR   108.19  3.000
 BGV  HAJA  CAJ  CAQ   108.02  3.000
 BGV  HAJ   CAJ  CAQ   108.77  3.000
 BGV  CAR   CAJ  CAQ   116.17  3.000
 BGV  CAT   OAK  CAM   121.33  3.000
 BGV  CAR   OAL  CAP   111.77  3.000
 BGV  OAK   CAM  OAE   124.20  3.000
 BGV  OAK   CAM  CAB   110.72  3.000
 BGV  OAE   CAM  CAB   125.08  3.000
 BGV  CAU   CAN  CAP   106.05  3.000
 BGV  CAU   CAN  CAA   132.45  3.000
 BGV  CAP   CAN  CAA   121.48  3.000
 BGV  CAV   CAO  CAH   107.42  3.000
 BGV  CAV   CAO  OAF   125.38  3.000
 BGV  CAH   CAO  OAF   127.12  3.000
 BGV  CAN   CAP  OAL   108.85  3.000
 BGV  CAN   CAP  OAG   129.00  3.000
 BGV  OAL   CAP  OAG   122.15  3.000
 BGV  HAQ   CAQ  CAS   109.22  3.000
 BGV  HAQ   CAQ  CAJ   108.85  3.000
 BGV  CAS   CAQ  CAJ   111.35  3.000
 BGV  HAQ   CAQ  CAC   107.45  3.000
 BGV  CAS   CAQ  CAC   111.67  3.000
 BGV  CAJ   CAQ  CAC   108.18  3.000
 BGV  HAR   CAR  CAU   111.62  3.000
 BGV  HAR   CAR  OAL   106.06  3.000
 BGV  CAU   CAR  OAL   104.05  3.000
 BGV  HAR   CAR  CAJ   111.24  3.000
 BGV  CAU   CAR  CAJ   115.47  3.000
 BGV  OAL   CAR  CAJ   107.62  3.000
 BGV  HAS   CAS  CAV   108.63  3.000
 BGV  HAS   CAS  CAQ   106.62  3.000
 BGV  CAV   CAS  CAQ   116.71  3.000
 BGV  HAS   CAS  CAI   104.46  3.000
 BGV  CAV   CAS  CAI   102.98  3.000
 BGV  CAQ   CAS  CAI   116.63  3.000
 BGV  HAT   CAT  CAV   109.20  3.000
 BGV  HAT   CAT  CAU   110.27  3.000
 BGV  CAV   CAT  CAU   114.17  3.000
 BGV  HAT   CAT  OAK   110.03  3.000
 BGV  CAV   CAT  OAK   107.42  3.000
 BGV  CAU   CAT  OAK   105.63  3.000
 BGV  HAU   CAU  CAT   107.25  3.000
 BGV  HAU   CAU  CAR   105.89  3.000
 BGV  CAT   CAU  CAR   117.75  3.000
 BGV  HAU   CAU  CAN   106.92  3.000
 BGV  CAT   CAU  CAN   116.82  3.000
 BGV  CAR   CAU  CAN   101.30  3.000
 BGV  CAT   CAV  CAS   113.93  3.000
 BGV  CAT   CAV  CAO   111.95  3.000
 BGV  CAS   CAV  CAO   103.10  3.000
 BGV  CAT   CAV  CAD   110.69  3.000
 BGV  CAS   CAV  CAD   113.54  3.000
 BGV  CAO   CAV  CAD   102.85  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
 BGV  Var_01  CAV  CAO  CAH  CAI   10.11  30.0  1
 BGV  Var_02  CAU  CAN  CAP  OAL   12.36  30.0  1
 BGV  Var_03  CAS  CAI  CAH  CAO    2.57  30.0  1
 BGV  Var_04  HAA  CAA  CAN  CAP   -1.19   0.0  2
 BGV  Var_05  HAB  CAB  CAM  OAE  106.95  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
 BGV  chir_01  CAQ  CAC  CAJ  CAS  positiv
 BGV  chir_02  CAR  OAL  CAJ  CAU  negativ
 BGV  chir_03  CAS  CAV  CAQ  CAI  positiv
 BGV  chir_04  CAT  OAK  CAU  CAV  negativ
 BGV  chir_05  CAU  CAT  CAR  CAN  negativ
 BGV  chir_06  CAV  CAO  CAS  CAT  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
 BGV  plan-1  CAH   0.020
 BGV  plan-1  CAO   0.020
 BGV  plan-1  CAV   0.020
 BGV  plan-1  OAF   0.020
 BGV  plan-2  OAL   0.020
 BGV  plan-2  CAN   0.020
 BGV  plan-2  CAP   0.020
 BGV  plan-2  OAG   0.020
 BGV  plan-3  CAA   0.020
 BGV  plan-3  CAN   0.020
 BGV  plan-3  CAP   0.020
 BGV  plan-3  CAU   0.020
 BGV  plan-3  HAA   0.020
 BGV  plan-3  HAAA  0.020
 BGV  plan-4  CAB   0.020
 BGV  plan-4  OAE   0.020
 BGV  plan-4  OAK   0.020
 BGV  plan-4  CAM   0.020

