# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 13:40:05 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)OC\C=C(/C)CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
#
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
 9BU  9BU  '(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate'  ligand  57  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9BU
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
 9BU  CAD  C   CH3   0  -0.656   7.6514   0.7493   2.1961
 9BU  CBB  C   CH1   0  -0.378   7.5667   1.7650   1.0514
 9BU  CAE  C   CH3   0  -0.649   8.9331   2.3486   0.7242
 9BU  CAU  C   C     0   0.616   6.9420   1.1171  -0.1653
 9BU  OAG  O   O     0  -0.455   7.5102   0.9167  -1.2114
 9BU  OAR  O   O2    0  -0.455   5.6819   0.7665   0.0556
 9BU  CAN  C   CH2   0  -0.240   4.9835   0.0761  -0.9999
 9BU  CAL  C   C1    0  -0.328   3.6034  -0.2135  -0.5179
 9BU  CAS  C   C     0   0.141   3.1489  -1.3919  -0.0830
 9BU  CAA  C   CH3   0  -0.730   3.9739  -2.6373   0.0422
 9BU  CAO  C   CH2   0  -0.495   1.7095  -1.5329   0.3328
 9BU  CAP  C   CH2   0  -0.501   0.8861  -2.3760  -0.6537
 9BU  CAT  C   C     0   0.098  -0.5333  -2.5454  -0.1924
 9BU  CAB  C   CH3   0  -0.741  -0.7508  -3.4004   1.0305
 9BU  CAM  C   C1    0  -0.331  -1.5347  -1.9457  -0.8485
 9BU  CAQ  C   CH2   0  -0.549  -2.9940  -2.0201  -0.4932
 9BU  CBA  C   CR6   0  -0.144  -3.6587  -0.6649  -0.4433
 9BU  CAX  C   CR6   0   0.350  -4.8454  -0.4058  -1.1313
 9BU  OAI  O   OH1   0  -0.616  -5.3585  -1.3757  -1.8769
 9BU  CAZ  C   CR6   0  -0.235  -5.4909   0.8486  -1.0325
 9BU  CAK  C   C1    0   0.146  -6.7091   1.0651  -1.7770
 9BU  OAF  O   O     0  -0.458  -7.2407   0.2158  -2.4899
 9BU  CAV  C   CR6   0   0.161  -4.9502   1.8730  -0.2194
 9BU  CAC  C   CH3   0  -0.757  -5.6460   3.1983  -0.1067
 9BU  CAY  C   CR6   0  -0.254  -3.7729   1.6075   0.4450
 9BU  CLA  CL  CL    0  -0.109  -3.0029   2.7881   1.4549
 9BU  CAW  C   CR6   0   0.461  -3.1270   0.3595   0.3348
 9BU  OAH  O   OH1   0  -0.597  -1.9969   0.2097   1.0236
 9BU  H1   H   HCH3  0   0.242   6.6702   0.3884   2.4995
 9BU  H2   H   HCH3  0   0.229   8.2592  -0.1111   1.9108
 9BU  H3   H   HCH3  0   0.241   8.1196   1.2110   3.0650
 9BU  H4   H   HCH1  0   0.268   6.9000   2.5747   1.3669
 9BU  H5   H   HCH3  0   0.225   9.6397   1.5702   0.4341
 9BU  H6   H   HCH3  0   0.235   8.8822   3.0784  -0.0830
 9BU  H7   H   HCH3  0   0.234   9.3379   2.8533   1.6014
 9BU  H8   H   HCH2  0   0.246   4.9480   0.7149  -1.8852
 9BU  H9   H   HCH2  0   0.243   5.5283  -0.8285  -1.2702
 9BU  H10  H   H     0   0.242   2.9140   0.6255  -0.5354
 9BU  H11  H   HCH3  0   0.246   3.9291  -3.0057   1.0697
 9BU  H12  H   HCH3  0   0.246   3.5829  -3.4387  -0.5884
 9BU  H13  H   HCH3  0   0.247   5.0219  -2.4984  -0.2133
 9BU  H14  H   HCH2  0   0.244   1.6697  -1.9904   1.3266
 9BU  H15  H   HCH2  0   0.245   1.2467  -0.5463   0.4204
 9BU  H16  H   HCH2  0   0.249   0.9077  -1.8975  -1.6349
 9BU  H17  H   HCH2  0   0.246   1.3419  -3.3640  -0.7690
 9BU  H18  H   HCH3  0   0.253   0.1900  -3.7934   1.4132
 9BU  H19  H   HCH3  0   0.246  -1.2223  -2.8477   1.8454
 9BU  H20  H   HCH3  0   0.260  -1.3934  -4.2533   0.8089
 9BU  H21  H   H     0   0.256  -1.2956  -1.3615  -1.7337
 9BU  H22  H   HCH2  0   0.288  -3.5019  -2.6405  -1.2326
 9BU  H23  H   HCH2  0   0.278  -3.1362  -2.5270   0.4657
 9BU  H24  H   HOH1  0   0.479  -6.1880  -1.0335  -2.2930
 9BU  H25  H   H     0   0.236  -7.1765   2.0539  -1.6994
 9BU  H26  H   HCH3  0   0.265  -6.6823   3.0773   0.2070
 9BU  H27  H   HCH3  0   0.266  -5.1628   3.8492   0.6144
 9BU  H28  H   HCH3  0   0.268  -5.6513   3.7207  -1.0641
 9BU  H29  H   HOH1  0   0.482  -1.4995  -0.5588   0.6919

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
 9BU  CAB  CAT  single    1.508  0.020  1.508
 9BU  OAH  CAW  single    1.332  0.020  1.332
 9BU  CAO  CAP  single    1.537  0.020  1.537
 9BU  CAO  CAS  single    1.505  0.020  1.505
 9BU  CAT  CAP  single    1.502  0.020  1.502
 9BU  CAT  CAM  double    1.339  0.020  1.339
 9BU  CLA  CAY  single    1.734  0.020  1.734
 9BU  CAW  CAY  aromatic  1.410  0.020  1.410
 9BU  CAW  CBA  aromatic  1.392  0.020  1.392
 9BU  CAS  CAL  double    1.336  0.020  1.336
 9BU  CAS  CAA  single    1.499  0.020  1.499
 9BU  CAL  CAN  single    1.490  0.020  1.490
 9BU  CAM  CAQ  single    1.504  0.020  1.504
 9BU  CAQ  CBA  single    1.510  0.020  1.510
 9BU  CAY  CAV  aromatic  1.378  0.020  1.378
 9BU  CBA  CAX  aromatic  1.396  0.020  1.396
 9BU  CAN  OAR  single    1.442  0.020  1.442
 9BU  CAV  CAC  single    1.501  0.020  1.501
 9BU  CAV  CAZ  aromatic  1.415  0.020  1.415
 9BU  OAR  CAU  single    1.326  0.020  1.326
 9BU  CAX  CAZ  aromatic  1.414  0.020  1.414
 9BU  CAX  OAI  single    1.327  0.020  1.327
 9BU  CAZ  CAK  single    1.444  0.020  1.444
 9BU  CAU  OAG  double    1.207  0.020  1.207
 9BU  CAU  CBB  single    1.513  0.020  1.513
 9BU  CAE  CBB  single    1.521  0.020  1.521
 9BU  CBB  CAD  single    1.533  0.020  1.533
 9BU  CAK  OAF  double    1.230  0.020  1.230
 9BU  CAD  H1   single    0.970  0.020  1.090
 9BU  CAD  H2   single    0.970  0.020  1.090
 9BU  CAD  H3   single    0.970  0.020  1.090
 9BU  CBB  H4   single    0.970  0.020  1.090
 9BU  CAE  H5   single    0.970  0.020  1.090
 9BU  CAE  H6   single    0.970  0.020  1.090
 9BU  CAE  H7   single    0.970  0.020  1.090
 9BU  CAN  H8   single    0.970  0.020  1.090
 9BU  CAN  H9   single    0.970  0.020  1.090
 9BU  CAL  H10  single    0.930  0.020  1.080
 9BU  CAA  H11  single    0.970  0.020  1.090
 9BU  CAA  H12  single    0.970  0.020  1.090
 9BU  CAA  H13  single    0.970  0.020  1.090
 9BU  CAO  H14  single    0.970  0.020  1.090
 9BU  CAO  H15  single    0.970  0.020  1.090
 9BU  CAP  H16  single    0.970  0.020  1.090
 9BU  CAP  H17  single    0.970  0.020  1.090
 9BU  CAB  H18  single    0.970  0.020  1.090
 9BU  CAB  H19  single    0.970  0.020  1.090
 9BU  CAB  H20  single    0.970  0.020  1.090
 9BU  CAM  H21  single    0.930  0.020  1.080
 9BU  CAQ  H22  single    0.970  0.020  1.090
 9BU  CAQ  H23  single    0.970  0.020  1.090
 9BU  OAI  H24  single    0.850  0.020  0.980
 9BU  CAK  H25  single    0.930  0.020  1.080
 9BU  CAC  H26  single    0.970  0.020  1.090
 9BU  CAC  H27  single    0.970  0.020  1.090
 9BU  CAC  H28  single    0.970  0.020  1.090
 9BU  OAH  H29  single    0.850  0.020  0.980

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
 9BU  H3   CAD  H2   107.65  3.000
 9BU  H3   CAD  H1   107.80  3.000
 9BU  H2   CAD  H1   108.27  3.000
 9BU  H3   CAD  CBB  109.78  3.000
 9BU  H2   CAD  CBB  110.97  3.000
 9BU  H1   CAD  CBB  112.21  3.000
 9BU  H4   CBB  CAU  107.27  3.000
 9BU  H4   CBB  CAE  108.96  3.000
 9BU  CAU  CBB  CAE  111.23  3.000
 9BU  H4   CBB  CAD  107.96  3.000
 9BU  CAE  CBB  CAD  111.42  3.000
 9BU  CAU  CBB  CAD  109.85  3.000
 9BU  H7   CAE  H6   107.67  3.000
 9BU  H7   CAE  H5   107.70  3.000
 9BU  H6   CAE  H5   108.14  3.000
 9BU  H7   CAE  CBB  109.76  3.000
 9BU  H6   CAE  CBB  111.98  3.000
 9BU  H5   CAE  CBB  111.43  3.000
 9BU  OAR  CAU  OAG  123.20  3.000
 9BU  OAG  CAU  CBB  124.99  3.000
 9BU  OAR  CAU  CBB  111.80  3.000
 9BU  CAN  OAR  CAU  117.70  3.000
 9BU  H9   CAN  H8   107.50  3.000
 9BU  H9   CAN  CAL  112.44  3.000
 9BU  H8   CAN  CAL  110.22  3.000
 9BU  H9   CAN  OAR  109.69  3.000
 9BU  H8   CAN  OAR  109.21  3.000
 9BU  CAL  CAN  OAR  107.75  3.000
 9BU  H10  CAL  CAS  118.09  3.000
 9BU  H10  CAL  CAN  115.62  3.000
 9BU  CAS  CAL  CAN  126.29  3.000
 9BU  CAO  CAS  CAA  115.18  3.000
 9BU  CAA  CAS  CAL  124.95  3.000
 9BU  CAO  CAS  CAL  119.87  3.000
 9BU  H13  CAA  H12  107.64  3.000
 9BU  H13  CAA  H11  107.67  3.000
 9BU  H12  CAA  H11  106.31  3.000
 9BU  H13  CAA  CAS  113.87  3.000
 9BU  H12  CAA  CAS  111.37  3.000
 9BU  H11  CAA  CAS  109.64  3.000
 9BU  H15  CAO  H14  106.80  3.000
 9BU  H15  CAO  CAP  108.64  3.000
 9BU  H14  CAO  CAP  109.51  3.000
 9BU  H15  CAO  CAS  110.03  3.000
 9BU  H14  CAO  CAS  108.95  3.000
 9BU  CAP  CAO  CAS  112.73  3.000
 9BU  H17  CAP  H16  107.03  3.000
 9BU  H17  CAP  CAT  108.91  3.000
 9BU  H16  CAP  CAT  110.13  3.000
 9BU  H17  CAP  CAO  109.87  3.000
 9BU  H16  CAP  CAO  109.01  3.000
 9BU  CAT  CAP  CAO  111.78  3.000
 9BU  CAM  CAT  CAB  122.93  3.000
 9BU  CAM  CAT  CAP  120.37  3.000
 9BU  CAB  CAT  CAP  116.70  3.000
 9BU  H20  CAB  H19  107.04  3.000
 9BU  H20  CAB  H18  107.35  3.000
 9BU  H19  CAB  H18  107.07  3.000
 9BU  H20  CAB  CAT  111.32  3.000
 9BU  H19  CAB  CAT  112.37  3.000
 9BU  H18  CAB  CAT  111.41  3.000
 9BU  H21  CAM  CAQ  115.62  3.000
 9BU  H21  CAM  CAT  118.37  3.000
 9BU  CAQ  CAM  CAT  126.00  3.000
 9BU  H23  CAQ  H22  105.68  3.000
 9BU  H23  CAQ  CBA  109.24  3.000
 9BU  H22  CAQ  CBA  109.14  3.000
 9BU  H23  CAQ  CAM  110.86  3.000
 9BU  H22  CAQ  CAM  108.66  3.000
 9BU  CBA  CAQ  CAM  112.99  3.000
 9BU  CAW  CBA  CAX  117.62  3.000
 9BU  CAX  CBA  CAQ  121.63  3.000
 9BU  CAW  CBA  CAQ  120.71  3.000
 9BU  CAZ  CAX  OAI  120.75  3.000
 9BU  OAI  CAX  CBA  118.04  3.000
 9BU  CAZ  CAX  CBA  121.21  3.000
 9BU  H24  OAI  CAX  107.93  3.000
 9BU  CAV  CAZ  CAK  120.67  3.000
 9BU  CAK  CAZ  CAX  118.82  3.000
 9BU  CAV  CAZ  CAX  120.52  3.000
 9BU  H25  CAK  OAF  118.66  3.000
 9BU  H25  CAK  CAZ  117.28  3.000
 9BU  OAF  CAK  CAZ  124.06  3.000
 9BU  CAY  CAV  CAC  122.01  3.000
 9BU  CAC  CAV  CAZ  120.34  3.000
 9BU  CAY  CAV  CAZ  117.65  3.000
 9BU  H28  CAC  H27  107.35  3.000
 9BU  H28  CAC  H26  107.54  3.000
 9BU  H27  CAC  H26  107.39  3.000
 9BU  H28  CAC  CAV  111.05  3.000
 9BU  H27  CAC  CAV  111.90  3.000
 9BU  H26  CAC  CAV  111.38  3.000
 9BU  CAW  CAY  CLA  116.41  3.000
 9BU  CAW  CAY  CAV  121.64  3.000
 9BU  CLA  CAY  CAV  121.95  3.000
 9BU  OAH  CAW  CAY  116.61  3.000
 9BU  CAY  CAW  CBA  121.35  3.000
 9BU  OAH  CAW  CBA  122.03  3.000
 9BU  H29  OAH  CAW  110.24  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
 9BU  CONST_01  CAV  CAY  CAW  CBA     0.00   0.0  0
 9BU  CONST_02  CAV  CAZ  CAX  CBA     0.00   0.0  0
 9BU  CONST_03  CAY  CAW  CBA  CAX     0.00   0.0  0
 9BU  CONST_04  CAY  CAV  CAZ  CAX     0.00   0.0  0
 9BU  CONST_05  CAW  CAY  CAV  CAZ     0.00   0.0  0
 9BU  CONST_06  CAW  CBA  CAX  CAZ     0.00   0.0  0
 9BU  CONST_07  CAY  CAW  CBA  CAQ   180.00   0.0  0
 9BU  CONST_08  CAZ  CAX  CBA  CAQ   180.00   0.0  0
 9BU  CONST_09  CLA  CAY  CAW  CBA   180.00   0.0  0
 9BU  CONST_10  CAK  CAZ  CAX  CBA   180.00   0.0  0
 9BU  CONST_11  OAH  CAW  CBA  CAX   180.00   0.0  0
 9BU  CONST_12  CAC  CAV  CAZ  CAX   180.00   0.0  0
 9BU  CONST_13  CAW  CBA  CAX  OAI   180.00   0.0  0
 9BU  CONST_14  CAV  CAZ  CAX  OAI   180.00   0.0  0
 9BU  CONST_15  CLA  CAY  CAV  CAZ   180.00   0.0  0
 9BU  CONST_16  CAY  CAV  CAZ  CAK   180.00   0.0  0
 9BU  CONST_17  OAH  CAW  CAY  CAV   180.00   0.0  0
 9BU  CONST_18  CAW  CAY  CAV  CAC   180.00   0.0  0
 9BU  Var_01    CAW  CBA  CAQ  CAM   -53.17  30.0  2
 9BU  Var_02    OAF  CAK  CAZ  CAX     0.90  30.0  2
 9BU  Var_03    H26  CAC  CAV  CAZ    54.86  30.0  2
 9BU  Var_04    CBA  CAQ  CAM  CAT   130.67  30.0  3
 9BU  Var_05    CAO  CAS  CAL  CAN  -178.12   0.0  2
 9BU  Var_06    CAQ  CAM  CAT  CAP  -179.52   0.0  2
 9BU  Var_07    OAR  CAU  CBB  CAD    64.70  30.0  1
 9BU  Var_08    CAL  CAN  OAR  CAU   179.76  30.0  1
 9BU  Var_09    CAS  CAL  CAN  OAR  -102.68  30.0  2
 9BU  Var_10    CAP  CAO  CAS  CAL   109.33  30.0  2
 9BU  Var_11    CAT  CAP  CAO  CAS   177.88  30.0  3
 9BU  Var_12    CAB  CAT  CAP  CAO   -68.88  30.0  2
 9BU  Var_13    H5   CAE  CBB  CAD    59.22  30.0  3
 9BU  Var_14    H1   CAD  CBB  CAE   174.99  30.0  3
 9BU  Var_15    H11  CAA  CAS  CAL   123.42  30.0  3
 9BU  Var_16    H18  CAB  CAT  CAP    -0.45  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
 9BU  plan-1  CAQ  0.020
 9BU  plan-1  CBA  0.020
 9BU  plan-1  CAX  0.020
 9BU  plan-1  OAI  0.020
 9BU  plan-1  CAZ  0.020
 9BU  plan-1  CAK  0.020
 9BU  plan-1  CAV  0.020
 9BU  plan-1  CAC  0.020
 9BU  plan-1  CAY  0.020
 9BU  plan-1  CLA  0.020
 9BU  plan-1  CAW  0.020
 9BU  plan-1  OAH  0.020
 9BU  plan-2  CAP  0.020
 9BU  plan-2  CAT  0.020
 9BU  plan-2  CAB  0.020
 9BU  plan-2  CAM  0.020
 9BU  plan-2  CAQ  0.020
 9BU  plan-2  H21  0.020
 9BU  plan-3  CAN  0.020
 9BU  plan-3  CAL  0.020
 9BU  plan-3  CAS  0.020
 9BU  plan-3  CAA  0.020
 9BU  plan-3  CAO  0.020
 9BU  plan-3  H10  0.020
 9BU  plan-4  CBB  0.020
 9BU  plan-4  CAU  0.020
 9BU  plan-4  OAG  0.020
 9BU  plan-4  OAR  0.020
 9BU  plan-5  CAZ  0.020
 9BU  plan-5  CAK  0.020
 9BU  plan-5  OAF  0.020
 9BU  plan-5  H25  0.020

