# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 19:13:39 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)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
 T3O  T3O  4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol  ligand  41  19  .  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_T3O
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
 T3O  CAN   C  CH2   0  -0.450   1.3009   0.4039   1.5946
 T3O  CAD   C  CH1   0  -0.372   1.1263   1.2776   0.3567
 T3O  CAI   C  C     0   0.150   2.4710   1.6341  -0.2285
 T3O  CAL   C  CH3   0  -0.719   2.5516   2.9021  -1.0214
 T3O  CAO   C  C1    0  -0.283   3.5184   0.8334  -0.0389
 T3O  CAM   C  CH2   0  -0.468   3.4725  -0.4297   0.7650
 T3O  CAP   C  CH1   0  -0.265   2.0564  -0.8525   1.1650
 T3O  CAK   C  CT    0   0.246   1.2446  -1.5963   0.0787
 T3O  CAF   C  CH3   0  -0.682   2.0576  -2.6986  -0.5925
 T3O  CAQ   C  CH3   0  -0.674   0.0188  -2.2507   0.7272
 T3O  OAR   O  O2    0  -0.495   0.8846  -0.7237  -0.9932
 T3O  CAB   C  CH1   0   0.004   0.3034   0.5296  -0.7025
 T3O  CAA   C  CR6   0   0.056  -1.1880   0.4187  -0.4259
 T3O  CAC   C  CR16  0  -0.255  -1.9542  -0.4153  -1.2392
 T3O  CAH   C  CR16  0  -0.375  -3.3217  -0.5453  -1.0697
 T3O  CAJ   C  CR6   0   0.338  -3.9702   0.1697  -0.0652
 T3O  OAS   O  OH1   0  -0.636  -5.2987   0.0771   0.1545
 T3O  CAG   C  CR16  0  -0.327  -3.2272   1.0186   0.7468
 T3O  CAE   C  CR16  0  -0.301  -1.8562   1.1376   0.5598
 T3O  HAN1  H  HCH2  0   0.244   0.3377   0.1608   2.0478
 T3O  HAN2  H  HCH2  0   0.243   1.8712   0.9442   2.3549
 T3O  HAD   H  HCH1  0   0.251   0.6087   2.2065   0.6149
 T3O  HAL1  H  HCH3  0   0.237   3.5411   3.0470  -1.4548
 T3O  HAL2  H  HCH3  0   0.231   1.8255   2.9143  -1.8396
 T3O  HAL3  H  HCH3  0   0.234   2.3258   3.7704  -0.3966
 T3O  HAO   H  H     0   0.221   4.4828   1.1107  -0.4561
 T3O  HAM1  H  HCH2  0   0.241   3.9979  -1.2274   0.2354
 T3O  HAM2  H  HCH2  0   0.240   4.0553  -0.2796   1.6821
 T3O  HAP   H  HCH1  0   0.235   2.1402  -1.5422   2.0104
 T3O  HAF1  H  HCH3  0   0.234   2.8574  -2.2953  -1.2132
 T3O  HAF2  H  HCH3  0   0.224   2.5075  -3.3541   0.1545
 T3O  HAF3  H  HCH3  0   0.234   1.4179  -3.3124  -1.2292
 T3O  HAQ1  H  HCH3  0   0.231  -0.6031  -2.7390  -0.0234
 T3O  HAQ2  H  HCH3  0   0.227   0.3484  -3.0150   1.4336
 T3O  HAQ3  H  HCH3  0   0.239  -0.6130  -1.5524   1.2723
 T3O  HAB   H  HCH1  0   0.245   0.3963   1.0837  -1.6444
 T3O  HAC   H  HCR6  0   0.250  -1.4739  -0.9902  -2.0212
 T3O  HAH   H  HCR6  0   0.266  -3.8839  -1.2056  -1.7209
 T3O  HOAS  H  HOH1  0   0.472  -5.6938  -0.5590  -0.4521
 T3O  HAG   H  HCR6  0   0.258  -3.7199   1.5828   1.5293
 T3O  HAE   H  HCR6  0   0.251  -1.3182   1.8106   1.2152

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
 T3O  CAN  CAD   single    1.525  0.020  1.525
 T3O  CAN  CAP   single    1.528  0.020  1.528
 T3O  CAN  HAN1  single    0.970  0.020  1.090
 T3O  CAN  HAN2  single    0.970  0.020  1.090
 T3O  CAD  CAI   single    1.509  0.020  1.509
 T3O  CAD  CAB   single    1.536  0.020  1.536
 T3O  CAD  HAD   single    0.970  0.020  1.090
 T3O  CAI  CAL   single    1.498  0.020  1.498
 T3O  CAI  CAO   double    1.332  0.020  1.332
 T3O  CAL  HAL1  single    0.970  0.020  1.090
 T3O  CAL  HAL2  single    0.970  0.020  1.090
 T3O  CAL  HAL3  single    0.970  0.020  1.090
 T3O  CAO  CAM   single    1.498  0.020  1.498
 T3O  CAO  HAO   single    0.930  0.020  1.080
 T3O  CAM  CAP   single    1.531  0.020  1.531
 T3O  CAM  HAM1  single    0.970  0.020  1.090
 T3O  CAM  HAM2  single    0.970  0.020  1.090
 T3O  CAP  CAK   single    1.547  0.020  1.547
 T3O  CAP  HAP   single    0.970  0.020  1.090
 T3O  CAK  CAF   single    1.525  0.020  1.525
 T3O  CAK  CAQ   single    1.533  0.020  1.533
 T3O  CAK  OAR   single    1.428  0.020  1.428
 T3O  CAF  HAF1  single    0.970  0.020  1.090
 T3O  CAF  HAF2  single    0.970  0.020  1.090
 T3O  CAF  HAF3  single    0.970  0.020  1.090
 T3O  CAQ  HAQ1  single    0.970  0.020  1.090
 T3O  CAQ  HAQ2  single    0.970  0.020  1.090
 T3O  CAQ  HAQ3  single    0.970  0.020  1.090
 T3O  OAR  CAB   single    1.412  0.020  1.412
 T3O  CAB  CAA   single    1.521  0.020  1.521
 T3O  CAB  HAB   single    0.970  0.020  1.090
 T3O  CAA  CAC   aromatic  1.394  0.020  1.394
 T3O  CAA  CAE   aromatic  1.391  0.020  1.391
 T3O  CAC  CAH   aromatic  1.384  0.020  1.384
 T3O  CAC  HAC   single    0.930  0.020  1.080
 T3O  CAH  CAJ   aromatic  1.393  0.020  1.393
 T3O  CAH  HAH   single    0.930  0.020  1.080
 T3O  CAJ  OAS   single    1.350  0.020  1.350
 T3O  CAJ  CAG   aromatic  1.390  0.020  1.390
 T3O  OAS  HOAS  single    0.850  0.020  0.980
 T3O  CAG  CAE   aromatic  1.389  0.020  1.389
 T3O  CAG  HAG   single    0.930  0.020  1.080
 T3O  CAE  HAE   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
 T3O  HAN2  CAN  HAN1  106.35  3.000
 T3O  HAN2  CAN  CAP   110.13  3.000
 T3O  HAN1  CAN  CAP   111.71  3.000
 T3O  HAN2  CAN  CAD   109.94  3.000
 T3O  HAN1  CAN  CAD   111.31  3.000
 T3O  CAP   CAN  CAD   107.43  3.000
 T3O  HAD   CAD  CAB   108.83  3.000
 T3O  HAD   CAD  CAI   108.21  3.000
 T3O  CAB   CAD  CAI   108.97  3.000
 T3O  HAD   CAD  CAN   110.42  3.000
 T3O  CAB   CAD  CAN   110.00  3.000
 T3O  CAI   CAD  CAN   110.36  3.000
 T3O  CAO   CAI  CAL   122.82  3.000
 T3O  CAO   CAI  CAD   120.23  3.000
 T3O  CAL   CAI  CAD   116.94  3.000
 T3O  HAL3  CAL  HAL2  106.35  3.000
 T3O  HAL3  CAL  HAL1  108.01  3.000
 T3O  HAL2  CAL  HAL1  107.68  3.000
 T3O  HAL3  CAL  CAI   111.02  3.000
 T3O  HAL2  CAL  CAI   111.70  3.000
 T3O  HAL1  CAL  CAI   111.83  3.000
 T3O  HAO   CAO  CAM   116.64  3.000
 T3O  HAO   CAO  CAI   119.33  3.000
 T3O  CAM   CAO  CAI   124.00  3.000
 T3O  HAM2  CAM  HAM1  104.46  3.000
 T3O  HAM2  CAM  CAP   108.11  3.000
 T3O  HAM1  CAM  CAP   111.71  3.000
 T3O  HAM2  CAM  CAO   108.49  3.000
 T3O  HAM1  CAM  CAO   109.93  3.000
 T3O  CAP   CAM  CAO   113.67  3.000
 T3O  HAP   CAP  CAK   106.24  3.000
 T3O  HAP   CAP  CAM   107.76  3.000
 T3O  CAK   CAP  CAM   115.77  3.000
 T3O  HAP   CAP  CAN   109.81  3.000
 T3O  CAK   CAP  CAN   109.48  3.000
 T3O  CAM   CAP  CAN   107.68  3.000
 T3O  OAR   CAK  CAQ   112.12  3.000
 T3O  OAR   CAK  CAF   104.22  3.000
 T3O  CAQ   CAK  CAF   107.68  3.000
 T3O  OAR   CAK  CAP   111.44  3.000
 T3O  CAQ   CAK  CAP   109.14  3.000
 T3O  CAF   CAK  CAP   112.14  3.000
 T3O  HAF3  CAF  HAF2  107.66  3.000
 T3O  HAF3  CAF  HAF1  107.82  3.000
 T3O  HAF2  CAF  HAF1  108.04  3.000
 T3O  HAF3  CAF  CAK   110.53  3.000
 T3O  HAF2  CAF  CAK   110.65  3.000
 T3O  HAF1  CAF  CAK   111.98  3.000
 T3O  HAQ3  CAQ  HAQ2  107.49  3.000
 T3O  HAQ3  CAQ  HAQ1  107.53  3.000
 T3O  HAQ2  CAQ  HAQ1  107.71  3.000
 T3O  HAQ3  CAQ  CAK   113.71  3.000
 T3O  HAQ2  CAQ  CAK   109.33  3.000
 T3O  HAQ1  CAQ  CAK   110.85  3.000
 T3O  CAB   OAR  CAK   119.44  3.000
 T3O  HAB   CAB  CAA   106.02  3.000
 T3O  HAB   CAB  OAR   103.69  3.000
 T3O  CAA   CAB  OAR   112.11  3.000
 T3O  HAB   CAB  CAD   107.51  3.000
 T3O  CAA   CAB  CAD   115.82  3.000
 T3O  OAR   CAB  CAD   110.72  3.000
 T3O  CAE   CAA  CAC   117.29  3.000
 T3O  CAE   CAA  CAB   124.21  3.000
 T3O  CAC   CAA  CAB   118.45  3.000
 T3O  HAC   CAC  CAH   118.47  3.000
 T3O  HAC   CAC  CAA   119.68  3.000
 T3O  CAH   CAC  CAA   121.85  3.000
 T3O  HAH   CAH  CAJ   120.27  3.000
 T3O  HAH   CAH  CAC   119.73  3.000
 T3O  CAJ   CAH  CAC   120.00  3.000
 T3O  CAG   CAJ  OAS   118.23  3.000
 T3O  CAG   CAJ  CAH   119.07  3.000
 T3O  OAS   CAJ  CAH   122.70  3.000
 T3O  HOAS  OAS  CAJ   110.27  3.000
 T3O  HAG   CAG  CAE   120.11  3.000
 T3O  HAG   CAG  CAJ   119.80  3.000
 T3O  CAE   CAG  CAJ   120.09  3.000
 T3O  HAE   CAE  CAG   117.53  3.000
 T3O  HAE   CAE  CAA   120.77  3.000
 T3O  CAG   CAE  CAA   121.69  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
 T3O  CONST_01  CAJ   CAH  CAC  CAA     0.00   0.0  0
 T3O  CONST_02  CAJ   CAG  CAE  CAA     0.00   0.0  0
 T3O  CONST_03  CAG   CAE  CAA  CAC     0.00   0.0  0
 T3O  CONST_04  CAG   CAJ  CAH  CAC     0.00   0.0  0
 T3O  CONST_05  CAE   CAA  CAC  CAH     0.00   0.0  0
 T3O  CONST_06  CAE   CAG  CAJ  CAH     0.00   0.0  0
 T3O  CONST_07  CAH   CAC  CAA  CAB   180.00   0.0  0
 T3O  CONST_08  CAG   CAE  CAA  CAB   180.00   0.0  0
 T3O  CONST_09  OAS   CAJ  CAH  CAC   180.00   0.0  0
 T3O  CONST_10  CAE   CAG  CAJ  OAS   180.00   0.0  0
 T3O  CONST_11  HAC   CAC  CAA  CAB     0.00   0.0  0
 T3O  CONST_12  HAE   CAE  CAA  CAB     0.00   0.0  0
 T3O  CONST_13  HAH   CAH  CAC  CAA   180.00   0.0  0
 T3O  CONST_14  HAG   CAG  CAE  CAA   180.00   0.0  0
 T3O  Var_01    CAM   CAO  CAI  CAD    -1.36  30.0  1
 T3O  Var_02    CAP   CAM  CAO  CAI     9.64  30.0  1
 T3O  Var_03    HAL1  CAL  CAI  CAD  -176.50  30.0  3
 T3O  Var_04    HAF1  CAF  CAK  CAP   -69.26  30.0  3
 T3O  Var_05    HAQ1  CAQ  CAK  CAP   176.98  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
 T3O  chir_01  CAD  CAN  CAI  CAB  negativ
 T3O  chir_02  CAP  CAN  CAM  CAK  positiv
 T3O  chir_03  CAB  OAR  CAA  CAD  negativ

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
 T3O  plan-1  CAB  0.020
 T3O  plan-1  CAA  0.020
 T3O  plan-1  CAC  0.020
 T3O  plan-1  CAH  0.020
 T3O  plan-1  CAJ  0.020
 T3O  plan-1  OAS  0.020
 T3O  plan-1  CAG  0.020
 T3O  plan-1  CAE  0.020
 T3O  plan-1  HAC  0.020
 T3O  plan-1  HAH  0.020
 T3O  plan-1  HAG  0.020
 T3O  plan-1  HAE  0.020

