# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 17:39:54 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(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
 CDZ  CDZ  3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one  ligand  65  29  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CDZ
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
 CDZ  CAC   C  CH3   0  -0.717   4.7667   0.8853   0.1595
 CDZ  CAT   C  C     0   0.093   3.8201   1.1636   1.2874
 CDZ  CAD   C  CH3   0  -0.706   4.3049   0.6973   2.6293
 CDZ  CAN   C  C1    0  -0.263   2.6375   1.7728   1.1649
 CDZ  CAQ   C  CH2   0  -0.480   1.9979   2.2784  -0.0911
 CDZ  CBC   C  CT    0  -0.305   0.7543   1.4472  -0.4988
 CDZ  CAR   C  CH2   0  -0.482   0.1347   2.0393  -1.7978
 CDZ  CAO   C  C1    0  -0.260  -1.0883   1.2943  -2.2328
 CDZ  CAU   C  C     0   0.095  -2.3519   1.7252  -2.2298
 CDZ  CAF   C  CH3   0  -0.726  -2.7922   3.0970  -1.8165
 CDZ  CAE   C  CH3   0  -0.708  -3.4716   0.8198  -2.6510
 CDZ  CAW   C  C     0   0.444  -0.2810   1.5206   0.5781
 CDZ  OAJ   O  OH1   0  -0.587  -0.6312   2.7707   0.8487
 CDZ  CAY   C  C     0   0.424   1.2335   0.0270  -0.8326
 CDZ  OAL   O  O     0  -0.441   2.0991  -0.0612  -1.6906
 CDZ  CBA   C  C     0  -0.388   0.6284  -1.1021  -0.1689
 CDZ  CAV   C  C     0   0.488   0.9858  -2.4818  -0.4216
 CDZ  OAI   O  O     0  -0.529   0.3957  -3.3954   0.1941
 CDZ  CBB   C  CH1   0  -0.354   2.0286  -2.9006  -1.4309
 CDZ  CAH   C  CH3   0  -0.646   2.6190  -4.2679  -1.1051
 CDZ  CAG   C  CH3   0  -0.660   1.3809  -2.9056  -2.8219
 CDZ  CAX   C  C     0   0.463  -0.3806  -0.8559   0.7949
 CDZ  OAK   O  OH1   0  -0.576  -0.9655  -1.8458   1.3910
 CDZ  CAZ   C  C     0  -0.131  -0.8217   0.4458   1.1950
 CDZ  CAP   C  CH2   0  -0.620  -1.9364   0.5520   2.2074
 CDZ  CAM   C  C1    0  -0.217  -3.2759   0.4598   1.5326
 CDZ  CAS   C  C     0   0.083  -4.2387  -0.4392   1.7447
 CDZ  CAB   C  CH3   0  -0.714  -4.1676  -1.5499   2.7487
 CDZ  CAA   C  CH3   0  -0.709  -5.5135  -0.4029   0.9523
 CDZ  HAC   H  HCH3  0   0.235   4.8973  -0.1919   0.0300
 CDZ  HACA  H  HCH3  0   0.241   4.4414   1.2922  -0.7938
 CDZ  HACB  H  HCH3  0   0.232   5.7555   1.2925   0.3851
 CDZ  HAD   H  HCH3  0   0.232   5.2408   1.1922   2.9008
 CDZ  HADA  H  HCH3  0   0.236   3.5796   0.8901   3.4193
 CDZ  HADB  H  HCH3  0   0.232   4.5152  -0.3752   2.6164
 CDZ  HAN   H  H     0   0.227   2.0544   1.9116   2.0728
 CDZ  HAQ   H  HCH2  0   0.257   1.6898   3.3188   0.0382
 CDZ  HAQA  H  HCH2  0   0.262   2.6883   2.2644  -0.9331
 CDZ  HAR   H  HCH2  0   0.261  -0.0628   3.0997  -1.6417
 CDZ  HARA  H  HCH2  0   0.260   0.9060   1.9798  -2.5688
 CDZ  HAO   H  H     0   0.226  -0.9128   0.2721  -2.5604
 CDZ  HAF   H  HCH3  0   0.238  -3.3542   3.5748  -2.6228
 CDZ  HAFA  H  HCH3  0   0.235  -3.4723   3.0398  -0.9624
 CDZ  HAFB  H  HCH3  0   0.241  -1.9734   3.7582  -1.5446
 CDZ  HAE   H  HCH3  0   0.231  -4.1988   0.7069  -1.8417
 CDZ  HAEA  H  HCH3  0   0.233  -4.0181   1.2363  -3.5012
 CDZ  HAEB  H  HCH3  0   0.238  -3.1199  -0.1739  -2.9267
 CDZ  HBB   H  HCH1  0   0.265   2.8311  -2.1658  -1.4357
 CDZ  HAH   H  HCH3  0   0.222   1.8769  -5.0636  -1.1578
 CDZ  HAHA  H  HCH3  0   0.230   3.4029  -4.4983  -1.8275
 CDZ  HAHB  H  HCH3  0   0.231   3.0711  -4.2905  -0.1128
 CDZ  HAG   H  HCH3  0   0.243   0.9712  -1.9334  -3.0919
 CDZ  HAGA  H  HCH3  0   0.239   2.1264  -3.1705  -3.5725
 CDZ  HAGB  H  HCH3  0   0.225   0.5770  -3.6420  -2.8750
 CDZ  HOAK  H  HOH1  0   0.489  -0.5229  -2.7025   1.0121
 CDZ  HAP   H  HCH2  0   0.283  -1.8154  -0.2116   2.9738
 CDZ  HAPA  H  HCH2  0   0.255  -1.8655   1.4964   2.7594
 CDZ  HAM   H  H     0   0.229  -3.4464   1.2141   0.7673
 CDZ  HAB   H  HCH3  0   0.233  -5.0269  -1.5069   3.4216
 CDZ  HABA  H  HCH3  0   0.235  -4.2131  -2.5201   2.2478
 CDZ  HABB  H  HCH3  0   0.241  -3.2665  -1.5315   3.3560
 CDZ  HAA   H  HCH3  0   0.233  -5.6586  -1.3411   0.4106
 CDZ  HAAA  H  HCH3  0   0.234  -6.3805  -0.2873   1.6079
 CDZ  HAAB  H  HCH3  0   0.235  -5.5280   0.4103   0.2270
 CDZ  H36   H  HOH1  0   0.486  -1.3094   2.8196   1.5350

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
 CDZ  CAC  CAT   single  1.499  0.020  1.499
 CDZ  CAC  HAC   single  0.970  0.020  1.090
 CDZ  CAC  HACA  single  0.970  0.020  1.090
 CDZ  CAC  HACB  single  0.970  0.020  1.090
 CDZ  CAT  CAD   single  1.501  0.020  1.501
 CDZ  CAT  CAN   double  1.336  0.020  1.336
 CDZ  CAD  HAD   single  0.970  0.020  1.090
 CDZ  CAD  HADA  single  0.970  0.020  1.090
 CDZ  CAD  HADB  single  0.970  0.020  1.090
 CDZ  CAN  CAQ   single  1.497  0.020  1.497
 CDZ  CAN  HAN   single  0.930  0.020  1.080
 CDZ  CAQ  CBC   single  1.550  0.020  1.550
 CDZ  CAQ  HAQ   single  0.970  0.020  1.090
 CDZ  CAQ  HAQA  single  0.970  0.020  1.090
 CDZ  CBC  CAR   single  1.556  0.020  1.556
 CDZ  CBC  CAW   single  1.496  0.020  1.496
 CDZ  CBC  CAY   single  1.536  0.020  1.536
 CDZ  CAR  CAO   single  1.497  0.020  1.497
 CDZ  CAR  HAR   single  0.970  0.020  1.090
 CDZ  CAR  HARA  single  0.970  0.020  1.090
 CDZ  CAO  CAU   double  1.335  0.020  1.335
 CDZ  CAO  HAO   single  0.930  0.020  1.080
 CDZ  CAU  CAF   single  1.499  0.020  1.499
 CDZ  CAU  CAE   single  1.500  0.020  1.500
 CDZ  CAF  HAF   single  0.970  0.020  1.090
 CDZ  CAF  HAFA  single  0.970  0.020  1.090
 CDZ  CAF  HAFB  single  0.970  0.020  1.090
 CDZ  CAE  HAE   single  0.970  0.020  1.090
 CDZ  CAE  HAEA  single  0.970  0.020  1.090
 CDZ  CAE  HAEB  single  0.970  0.020  1.090
 CDZ  CAW  OAJ   single  1.326  0.020  1.326
 CDZ  CAW  CAZ   double  1.352  0.020  1.352
 CDZ  CAY  OAL   double  1.222  0.020  1.222
 CDZ  CAY  CBA   single  1.443  0.020  1.443
 CDZ  CBA  CAV   single  1.447  0.020  1.447
 CDZ  CBA  CAX   double  1.417  0.020  1.417
 CDZ  CAV  OAI   double  1.250  0.020  1.250
 CDZ  CAV  CBB   single  1.510  0.020  1.510
 CDZ  CBB  CAH   single  1.525  0.020  1.525
 CDZ  CBB  CAG   single  1.534  0.020  1.534
 CDZ  CBB  HBB   single  0.970  0.020  1.090
 CDZ  CAH  HAH   single  0.970  0.020  1.090
 CDZ  CAH  HAHA  single  0.970  0.020  1.090
 CDZ  CAH  HAHB  single  0.970  0.020  1.090
 CDZ  CAG  HAG   single  0.970  0.020  1.090
 CDZ  CAG  HAGA  single  0.970  0.020  1.090
 CDZ  CAG  HAGB  single  0.970  0.020  1.090
 CDZ  CAX  OAK   single  1.295  0.020  1.295
 CDZ  CAX  CAZ   single  1.431  0.020  1.431
 CDZ  OAK  HOAK  single  0.850  0.020  0.980
 CDZ  CAZ  CAP   single  1.510  0.020  1.510
 CDZ  CAP  CAM   single  1.503  0.020  1.503
 CDZ  CAP  HAP   single  0.970  0.020  1.090
 CDZ  CAP  HAPA  single  0.970  0.020  1.090
 CDZ  CAM  CAS   double  1.334  0.020  1.334
 CDZ  CAM  HAM   single  0.930  0.020  1.080
 CDZ  CAS  CAB   single  1.499  0.020  1.499
 CDZ  CAS  CAA   single  1.501  0.020  1.501
 CDZ  CAB  HAB   single  0.970  0.020  1.090
 CDZ  CAB  HABA  single  0.970  0.020  1.090
 CDZ  CAB  HABB  single  0.970  0.020  1.090
 CDZ  CAA  HAA   single  0.970  0.020  1.090
 CDZ  CAA  HAAA  single  0.970  0.020  1.090
 CDZ  CAA  HAAB  single  0.970  0.020  1.090
 CDZ  OAJ  H36   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
 CDZ  HACB  CAC  HACA  108.22  3.000
 CDZ  HACB  CAC  HAC   106.48  3.000
 CDZ  HACA  CAC  HAC   107.52  3.000
 CDZ  HACB  CAC  CAT   110.30  3.000
 CDZ  HACA  CAC  CAT   113.68  3.000
 CDZ  HAC   CAC  CAT   110.35  3.000
 CDZ  CAN   CAT  CAD   120.63  3.000
 CDZ  CAN   CAT  CAC   125.09  3.000
 CDZ  CAD   CAT  CAC   114.28  3.000
 CDZ  HADB  CAD  HADA  108.07  3.000
 CDZ  HADB  CAD  HAD   106.41  3.000
 CDZ  HADA  CAD  HAD   108.05  3.000
 CDZ  HADB  CAD  CAT   110.88  3.000
 CDZ  HADA  CAD  CAT   112.22  3.000
 CDZ  HAD   CAD  CAT   110.97  3.000
 CDZ  HAN   CAN  CAQ   115.34  3.000
 CDZ  HAN   CAN  CAT   117.14  3.000
 CDZ  CAQ   CAN  CAT   127.52  3.000
 CDZ  HAQA  CAQ  HAQ   106.41  3.000
 CDZ  HAQA  CAQ  CBC   107.36  3.000
 CDZ  HAQ   CAQ  CBC   108.39  3.000
 CDZ  HAQA  CAQ  CAN   111.92  3.000
 CDZ  HAQ   CAQ  CAN   110.04  3.000
 CDZ  CBC   CAQ  CAN   112.46  3.000
 CDZ  CAY   CBC  CAW   114.70  3.000
 CDZ  CAY   CBC  CAR   107.14  3.000
 CDZ  CAW   CBC  CAR   107.86  3.000
 CDZ  CAY   CBC  CAQ   107.62  3.000
 CDZ  CAW   CBC  CAQ   109.85  3.000
 CDZ  CAR   CBC  CAQ   109.57  3.000
 CDZ  HARA  CAR  HAR   106.39  3.000
 CDZ  HARA  CAR  CAO   110.16  3.000
 CDZ  HAR   CAR  CAO   112.20  3.000
 CDZ  HARA  CAR  CBC   106.70  3.000
 CDZ  HAR   CAR  CBC   108.83  3.000
 CDZ  CAO   CAR  CBC   112.25  3.000
 CDZ  HAO   CAO  CAU   117.17  3.000
 CDZ  HAO   CAO  CAR   115.06  3.000
 CDZ  CAU   CAO  CAR   127.74  3.000
 CDZ  CAE   CAU  CAF   114.23  3.000
 CDZ  CAE   CAU  CAO   120.73  3.000
 CDZ  CAF   CAU  CAO   125.03  3.000
 CDZ  HAFB  CAF  HAFA  107.76  3.000
 CDZ  HAFB  CAF  HAF   107.82  3.000
 CDZ  HAFA  CAF  HAF   106.23  3.000
 CDZ  HAFB  CAF  CAU   113.85  3.000
 CDZ  HAFA  CAF  CAU   110.50  3.000
 CDZ  HAF   CAF  CAU   110.36  3.000
 CDZ  HAEB  CAE  HAEA  108.19  3.000
 CDZ  HAEB  CAE  HAE   107.91  3.000
 CDZ  HAEA  CAE  HAE   106.41  3.000
 CDZ  HAEB  CAE  CAU   112.36  3.000
 CDZ  HAEA  CAE  CAU   111.20  3.000
 CDZ  HAE   CAE  CAU   110.53  3.000
 CDZ  CAZ   CAW  OAJ   123.41  3.000
 CDZ  CAZ   CAW  CBC   124.49  3.000
 CDZ  OAJ   CAW  CBC   112.08  3.000
 CDZ  H36   OAJ  CAW   112.21  3.000
 CDZ  CBA   CAY  OAL   124.30  3.000
 CDZ  CBA   CAY  CBC   119.54  3.000
 CDZ  OAL   CAY  CBC   116.13  3.000
 CDZ  CAX   CBA  CAV   117.40  3.000
 CDZ  CAX   CBA  CAY   118.40  3.000
 CDZ  CAV   CBA  CAY   124.20  3.000
 CDZ  CBB   CAV  OAI   116.90  3.000
 CDZ  CBB   CAV  CBA   123.46  3.000
 CDZ  OAI   CAV  CBA   119.62  3.000
 CDZ  HBB   CBB  CAG   108.03  3.000
 CDZ  HBB   CBB  CAH   108.72  3.000
 CDZ  CAG   CBB  CAH   110.75  3.000
 CDZ  HBB   CBB  CAV   108.96  3.000
 CDZ  CAG   CBB  CAV   108.37  3.000
 CDZ  CAH   CBB  CAV   111.91  3.000
 CDZ  HAHB  CAH  HAHA  107.47  3.000
 CDZ  HAHB  CAH  HAH   108.14  3.000
 CDZ  HAHA  CAH  HAH   107.66  3.000
 CDZ  HAHB  CAH  CBB   111.93  3.000
 CDZ  HAHA  CAH  CBB   109.04  3.000
 CDZ  HAH   CAH  CBB   112.39  3.000
 CDZ  HAGB  CAG  HAGA  107.82  3.000
 CDZ  HAGB  CAG  HAG   108.25  3.000
 CDZ  HAGA  CAG  HAG   107.66  3.000
 CDZ  HAGB  CAG  CBB   110.93  3.000
 CDZ  HAGA  CAG  CBB   109.64  3.000
 CDZ  HAG   CAG  CBB   112.38  3.000
 CDZ  CAZ   CAX  OAK   115.29  3.000
 CDZ  CAZ   CAX  CBA   124.58  3.000
 CDZ  OAK   CAX  CBA   120.13  3.000
 CDZ  HOAK  OAK  CAX   105.71  3.000
 CDZ  CAP   CAZ  CAX   118.62  3.000
 CDZ  CAP   CAZ  CAW   123.05  3.000
 CDZ  CAX   CAZ  CAW   118.17  3.000
 CDZ  HAPA  CAP  HAP   104.04  3.000
 CDZ  HAPA  CAP  CAM   109.67  3.000
 CDZ  HAP   CAP  CAM   111.85  3.000
 CDZ  HAPA  CAP  CAZ   110.52  3.000
 CDZ  HAP   CAP  CAZ   109.92  3.000
 CDZ  CAM   CAP  CAZ   110.66  3.000
 CDZ  HAM   CAM  CAS   117.76  3.000
 CDZ  HAM   CAM  CAP   114.40  3.000
 CDZ  CAS   CAM  CAP   127.82  3.000
 CDZ  CAA   CAS  CAB   114.31  3.000
 CDZ  CAA   CAS  CAM   120.83  3.000
 CDZ  CAB   CAS  CAM   124.86  3.000
 CDZ  HABB  CAB  HABA  107.80  3.000
 CDZ  HABB  CAB  HAB   107.90  3.000
 CDZ  HABA  CAB  HAB   106.53  3.000
 CDZ  HABB  CAB  CAS   113.65  3.000
 CDZ  HABA  CAB  CAS   110.42  3.000
 CDZ  HAB   CAB  CAS   110.25  3.000
 CDZ  HAAB  CAA  HAAA  108.04  3.000
 CDZ  HAAB  CAA  HAA   107.99  3.000
 CDZ  HAAA  CAA  HAA   106.42  3.000
 CDZ  HAAB  CAA  CAS   112.37  3.000
 CDZ  HAAA  CAA  CAS   111.07  3.000
 CDZ  HAA   CAA  CAS   110.70  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
 CDZ  Var_01  CAX  CAZ  CAW  CBC    -0.11  30.0  1
 CDZ  Var_02  CAX  CBA  CAY  CBC    -1.12  30.0  1
 CDZ  Var_03  CBA  CAY  CBC  CAW     3.30  30.0  1
 CDZ  Var_04  CBA  CAX  CAZ  CAW     2.74  30.0  1
 CDZ  Var_05  CAZ  CAW  CBC  CAY    -2.75  30.0  1
 CDZ  Var_06  CAZ  CAX  CBA  CAY    -2.05  30.0  1
 CDZ  Var_07  CAW  CBC  CAQ  CAN    61.00  30.0  3
 CDZ  Var_08  CAM  CAP  CAZ  CAW    90.58  30.0  3
 CDZ  Var_09  OAI  CAV  CBA  CAY  -179.29  30.0  2
 CDZ  Var_10  CBC  CAQ  CAN  CAT   110.52  30.0  3
 CDZ  Var_11  CAU  CAO  CAR  CBC   111.32  30.0  3
 CDZ  Var_12  CAH  CBB  CAV  CBA   156.07  30.0  3
 CDZ  Var_13  CAS  CAM  CAP  CAZ   120.56  30.0  3
 CDZ  Var_14  CAQ  CAN  CAT  CAC     1.15   0.0  2
 CDZ  Var_15  CAF  CAU  CAO  CAR     2.09   0.0  2
 CDZ  Var_16  CAB  CAS  CAM  CAP     1.12   0.0  2
 CDZ  Var_17  HAD  CAD  CAT  CAC    60.66  30.0  3
 CDZ  Var_18  HAC  CAC  CAT  CAD    63.46  30.0  3
 CDZ  Var_19  HAF  CAF  CAU  CAO   123.75  30.0  3
 CDZ  Var_20  HAE  CAE  CAU  CAO   121.31  30.0  3
 CDZ  Var_21  HAH  CAH  CBB  CAV    63.88  30.0  3
 CDZ  Var_22  HAG  CAG  CBB  CAV    58.27  30.0  3
 CDZ  Var_23  HAB  CAB  CAS  CAM   124.98  30.0  3
 CDZ  Var_24  HAA  CAA  CAS  CAM   121.04  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
 CDZ  plan-1  CBC  0.020
 CDZ  plan-1  CAY  0.020
 CDZ  plan-1  OAL  0.020
 CDZ  plan-1  CBA  0.020
 CDZ  plan-2  CBA  0.020
 CDZ  plan-2  CAV  0.020
 CDZ  plan-2  OAI  0.020
 CDZ  plan-2  CBB  0.020
 CDZ  plan-3  CAC  0.020
 CDZ  plan-3  CAT  0.020
 CDZ  plan-3  CAD  0.020
 CDZ  plan-3  CAN  0.020
 CDZ  plan-3  CAQ  0.020
 CDZ  plan-3  HAN  0.020
 CDZ  plan-4  CAR  0.020
 CDZ  plan-4  CAO  0.020
 CDZ  plan-4  CAU  0.020
 CDZ  plan-4  CAF  0.020
 CDZ  plan-4  CAE  0.020
 CDZ  plan-4  HAO  0.020
 CDZ  plan-5  CAP  0.020
 CDZ  plan-5  CAM  0.020
 CDZ  plan-5  CAS  0.020
 CDZ  plan-5  CAB  0.020
 CDZ  plan-5  CAA  0.020
 CDZ  plan-5  HAM  0.020

