# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 01:59:03 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
#
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
 LSR  LSR  1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene  ligand  39  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LSR
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
 LSR  CAF   C  CH3   0  -0.717   5.3475  -0.3053   0.6774
 LSR  CAE   C  C1    0  -0.290   3.8711  -0.5104   0.6484
 LSR  CAD   C  C     0   0.133   2.9411   0.1803  -0.0333
 LSR  CAA   C  CH3   0  -0.759   3.2433   1.3429  -0.9314
 LSR  CAC   C  C1    0  -0.254   1.5437  -0.2213   0.1153
 LSR  CAB   C  C1    0  -0.320   0.4911   0.3439  -0.4919
 LSR  CAK   C  C     0   0.124  -0.9083  -0.0670  -0.2959
 LSR  CAJ   C  C     0   0.015  -1.2962  -1.3535  -0.3743
 LSR  CAI   C  CH3   0  -0.731  -0.4088  -2.4868  -0.8042
 LSR  CAN   C  CH2   0  -0.480  -2.6960  -1.8013  -0.0489
 LSR  CAO   C  CH2   0  -0.446  -3.5075  -0.7534   0.6893
 LSR  CAP   C  CH2   0  -0.414  -3.3310   0.5830  -0.0051
 LSR  CAL   C  CT    0  -0.144  -1.8776   1.0718   0.0279
 LSR  CAH   C  CH3   0  -0.635  -1.5425   1.6354   1.4147
 LSR  CAM   C  CH3   0  -0.659  -1.7557   2.2053  -1.0004
 LSR  HAE   H  H     0   0.233   3.5167  -1.3315   1.2667
 LSR  HAA   H  HCH3  0   0.239   2.9252   1.1411  -1.9565
 LSR  HAAA  H  HCH3  0   0.238   2.7053   2.2358  -0.6055
 LSR  HAAB  H  HCH3  0   0.250   4.3015   1.5902  -0.9581
 LSR  HAC   H  H     0   0.231   1.3676  -1.0479   0.7990
 LSR  HAB   H  H     0   0.243   0.6623   1.1992  -1.1382
 LSR  HAI   H  HCH3  0   0.234  -0.0857  -3.0866   0.0512
 LSR  HAIA  H  HCH3  0   0.233  -0.9655  -3.1635  -1.4584
 LSR  HAIB  H  HCH3  0   0.241   0.4836  -2.1605  -1.3337
 LSR  HAN   H  HCH2  0   0.231  -3.2044  -2.0841  -0.9796
 LSR  HANA  H  HCH2  0   0.236  -2.6372  -2.7254   0.5366
 LSR  HAO   H  HCH2  0   0.230  -4.5611  -1.0395   0.7167
 LSR  HAOA  H  HCH2  0   0.219  -3.1750  -0.6883   1.7294
 LSR  HAP   H  HCH2  0   0.218  -3.6514   0.4793  -1.0484
 LSR  HAPA  H  HCH2  0   0.224  -3.9719   1.3507   0.4388
 LSR  HAH   H  HCH3  0   0.227  -0.5112   1.9899   1.4559
 LSR  HAHA  H  HCH3  0   0.220  -2.1943   2.4779   1.6582
 LSR  HAHB  H  HCH3  0   0.226  -1.6602   0.8831   2.1959
 LSR  HAM   H  HCH3  0   0.226  -1.8484   1.8291  -2.0212
 LSR  HAMA  H  HCH3  0   0.230  -2.5579   2.9292  -0.8411
 LSR  HAMB  H  HCH3  0   0.226  -0.8151   2.7522  -0.9231
 LSR  HAF   H  HCH3  0   0.241   5.8683  -1.2150   0.3689
 LSR  HAFA  H  HCH3  0   0.239   5.6906   0.5057   0.0385
 LSR  H24   H  HCH3  0   0.241   5.6843  -0.0919   1.6950

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
 LSR  CAF  CAE   single  1.491  0.020  1.491
 LSR  CAE  CAD   double  1.344  0.020  1.344
 LSR  CAE  HAE   single  0.930  0.020  1.080
 LSR  CAD  CAA   single  1.500  0.020  1.500
 LSR  CAD  CAC   single  1.462  0.020  1.462
 LSR  CAA  HAA   single  0.970  0.020  1.090
 LSR  CAA  HAAA  single  0.970  0.020  1.090
 LSR  CAA  HAAB  single  0.970  0.020  1.090
 LSR  CAC  CAB   double  1.340  0.020  1.340
 LSR  CAC  HAC   single  0.930  0.020  1.080
 LSR  CAB  CAK   single  1.472  0.020  1.472
 LSR  CAB  HAB   single  0.930  0.020  1.080
 LSR  CAK  CAJ   double  1.346  0.020  1.346
 LSR  CAK  CAL   single  1.530  0.020  1.530
 LSR  CAJ  CAI   single  1.502  0.020  1.502
 LSR  CAJ  CAN   single  1.505  0.020  1.505
 LSR  CAI  HAI   single  0.970  0.020  1.090
 LSR  CAI  HAIA  single  0.970  0.020  1.090
 LSR  CAI  HAIB  single  0.970  0.020  1.090
 LSR  CAN  CAO   single  1.517  0.020  1.517
 LSR  CAN  HAN   single  0.970  0.020  1.090
 LSR  CAN  HANA  single  0.970  0.020  1.090
 LSR  CAO  CAP   single  1.516  0.020  1.516
 LSR  CAO  HAO   single  0.970  0.020  1.090
 LSR  CAO  HAOA  single  0.970  0.020  1.090
 LSR  CAP  CAL   single  1.534  0.020  1.534
 LSR  CAP  HAP   single  0.970  0.020  1.090
 LSR  CAP  HAPA  single  0.970  0.020  1.090
 LSR  CAL  CAH   single  1.534  0.020  1.534
 LSR  CAL  CAM   single  1.535  0.020  1.535
 LSR  CAH  HAH   single  0.970  0.020  1.090
 LSR  CAH  HAHA  single  0.970  0.020  1.090
 LSR  CAH  HAHB  single  0.970  0.020  1.090
 LSR  CAM  HAM   single  0.970  0.020  1.090
 LSR  CAM  HAMA  single  0.970  0.020  1.090
 LSR  CAM  HAMB  single  0.970  0.020  1.090
 LSR  CAF  HAF   single  0.970  0.020  1.090
 LSR  CAF  HAFA  single  0.970  0.020  1.090
 LSR  CAF  H24   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
 LSR  H24   CAF  HAFA  107.70  3.000
 LSR  H24   CAF  HAF   106.17  3.000
 LSR  HAFA  CAF  HAF   107.73  3.000
 LSR  H24   CAF  CAE   110.50  3.000
 LSR  HAFA  CAF  CAE   113.79  3.000
 LSR  HAF   CAF  CAE   110.61  3.000
 LSR  HAE   CAE  CAD   116.81  3.000
 LSR  HAE   CAE  CAF   114.56  3.000
 LSR  CAD   CAE  CAF   128.64  3.000
 LSR  CAC   CAD  CAA   117.81  3.000
 LSR  CAC   CAD  CAE   117.96  3.000
 LSR  CAA   CAD  CAE   124.24  3.000
 LSR  HAAB  CAA  HAAA  107.51  3.000
 LSR  HAAB  CAA  HAA   107.61  3.000
 LSR  HAAA  CAA  HAA   106.72  3.000
 LSR  HAAB  CAA  CAD   112.78  3.000
 LSR  HAAA  CAA  CAD   110.84  3.000
 LSR  HAA   CAA  CAD   111.10  3.000
 LSR  HAC   CAC  CAB   118.58  3.000
 LSR  HAC   CAC  CAD   115.32  3.000
 LSR  CAB   CAC  CAD   126.09  3.000
 LSR  HAB   CAB  CAK   116.70  3.000
 LSR  HAB   CAB  CAC   118.56  3.000
 LSR  CAK   CAB  CAC   124.67  3.000
 LSR  CAL   CAK  CAJ   122.76  3.000
 LSR  CAL   CAK  CAB   115.01  3.000
 LSR  CAJ   CAK  CAB   122.22  3.000
 LSR  CAN   CAJ  CAI   112.76  3.000
 LSR  CAN   CAJ  CAK   122.66  3.000
 LSR  CAI   CAJ  CAK   124.58  3.000
 LSR  HAIB  CAI  HAIA  108.19  3.000
 LSR  HAIB  CAI  HAI   107.63  3.000
 LSR  HAIA  CAI  HAI   106.20  3.000
 LSR  HAIB  CAI  CAJ   113.43  3.000
 LSR  HAIA  CAI  CAJ   109.71  3.000
 LSR  HAI   CAI  CAJ   111.38  3.000
 LSR  HANA  CAN  HAN   105.11  3.000
 LSR  HANA  CAN  CAO   110.57  3.000
 LSR  HAN   CAN  CAO   110.06  3.000
 LSR  HANA  CAN  CAJ   108.45  3.000
 LSR  HAN   CAN  CAJ   108.91  3.000
 LSR  CAO   CAN  CAJ   113.40  3.000
 LSR  HAOA  CAO  HAO   106.56  3.000
 LSR  HAOA  CAO  CAP   110.34  3.000
 LSR  HAO   CAO  CAP   110.77  3.000
 LSR  HAOA  CAO  CAN   109.95  3.000
 LSR  HAO   CAO  CAN   110.32  3.000
 LSR  CAP   CAO  CAN   108.88  3.000
 LSR  HAPA  CAP  HAP   106.33  3.000
 LSR  HAPA  CAP  CAL   108.83  3.000
 LSR  HAP   CAP  CAL   109.13  3.000
 LSR  HAPA  CAP  CAO   111.37  3.000
 LSR  HAP   CAP  CAO   108.57  3.000
 LSR  CAL   CAP  CAO   112.42  3.000
 LSR  CAM   CAL  CAH   108.48  3.000
 LSR  CAM   CAL  CAP   107.22  3.000
 LSR  CAH   CAL  CAP   110.10  3.000
 LSR  CAM   CAL  CAK   110.95  3.000
 LSR  CAH   CAL  CAK   109.05  3.000
 LSR  CAP   CAL  CAK   111.01  3.000
 LSR  HAHB  CAH  HAHA  107.93  3.000
 LSR  HAHB  CAH  HAH   107.40  3.000
 LSR  HAHA  CAH  HAH   107.75  3.000
 LSR  HAHB  CAH  CAL   111.75  3.000
 LSR  HAHA  CAH  CAL   110.75  3.000
 LSR  HAH   CAH  CAL   111.10  3.000
 LSR  HAMB  CAM  HAMA  106.90  3.000
 LSR  HAMB  CAM  HAM   108.19  3.000
 LSR  HAMA  CAM  HAM   107.60  3.000
 LSR  HAMB  CAM  CAL   113.02  3.000
 LSR  HAMA  CAM  CAL   109.47  3.000
 LSR  HAM   CAM  CAL   111.41  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
 LSR  Var_01  CAO  CAN  CAJ  CAK   -14.28  30.0  1
 LSR  Var_02  CAO  CAP  CAL  CAK    43.88  30.0  1
 LSR  Var_03  CAP  CAL  CAK  CAJ   -10.05  30.0  1
 LSR  Var_04  CAP  CAO  CAN  CAJ    46.48  30.0  1
 LSR  Var_05  CAL  CAK  CAJ  CAN    -4.75  30.0  1
 LSR  Var_06  CAL  CAP  CAO  CAN   -62.82  30.0  1
 LSR  Var_07  CAJ  CAK  CAB  CAC   -49.32  30.0  2
 LSR  Var_08  HAI  CAI  CAJ  CAK   104.09  30.0  3
 LSR  Var_09  HAH  CAH  CAL  CAK    58.08  30.0  3
 LSR  Var_10  HAM  CAM  CAL  CAK    52.36  30.0  3
 LSR  Var_11  CAK  CAB  CAC  CAD  -178.55   0.0  2
 LSR  Var_12  CAA  CAD  CAE  CAF    -0.10   0.0  2
 LSR  Var_13  CAB  CAC  CAD  CAE  -179.51  30.0  2
 LSR  Var_14  HAA  CAA  CAD  CAE   119.52  30.0  3
 LSR  Var_15  HAF  CAF  CAE  CAD  -122.67  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
 LSR  plan-1  CAF  0.020
 LSR  plan-1  CAE  0.020
 LSR  plan-1  CAD  0.020
 LSR  plan-1  CAA  0.020
 LSR  plan-1  CAC  0.020
 LSR  plan-1  HAE  0.020
 LSR  plan-2  CAD  0.020
 LSR  plan-2  CAC  0.020
 LSR  plan-2  CAB  0.020
 LSR  plan-2  CAK  0.020
 LSR  plan-2  HAC  0.020
 LSR  plan-2  HAB  0.020

