# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 16:32:51 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)/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
 CHW  CHW  3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde  ligand  49  24  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CHW
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
 CHW  OAA   O   OH1   0  -0.608   2.1874   2.3893   0.2936
 CHW  CAB   C   CR6   0   0.393   2.6984   1.1688   0.2212
 CHW  CAC   C   CR6   0  -0.107   2.1025   0.1723   0.9941
 CHW  CAD   C   CH2   0  -0.562   0.9081   0.4832   1.8599
 CHW  CAE   C   C1    0  -0.251  -0.3711   0.3853   1.0791
 CHW  CAF   C   C     0   0.108  -1.2523   1.3559   0.8275
 CHW  CAG   C   CH2   0  -0.483  -2.5045   1.0531   0.0460
 CHW  CAH   C   CH2   0  -0.493  -3.7573   0.9715   0.9353
 CHW  CAI   C   C1    0  -0.274  -4.9976   0.7946   0.1160
 CHW  CAJ   C   C     0   0.114  -5.6509  -0.3390  -0.1464
 CHW  CAK   C   CH1   0  -0.044  -6.8866  -0.2992  -1.0222
 CHW  OAL   O   OH1   0  -0.668  -6.7704  -1.1806  -2.1275
 CHW  OAM   O   O     0  -0.457   3.9785   3.1266  -1.3619
 CHW  CAO   C   CR6   0  -0.239   3.8114   0.8933  -0.6078
 CHW  CAP   C   CR6   0   0.438   2.6185  -1.1137   0.9007
 CHW  OAQ   O   OH1   0  -0.592   2.0202  -2.0663   1.6112
 CHW  CAR   C   CH3   0  -0.724  -1.1195   2.7782   1.2845
 CHW  CAS   C   CH3   0  -0.756  -5.2384  -1.6914   0.3562
 CHW  CAT   C   CH3   0  -0.690  -8.1633  -0.5613  -0.2319
 CHW  CAU   C   CR6   0   0.163   4.3429  -0.4153  -0.6790
 CHW  CAV   C   CR6   0  -0.271   3.7326  -1.3909   0.0775
 CHW  CLAW  CL  CL    0  -0.118   4.2985  -3.0383   0.0726
 CHW  CAX   C   CH3   0  -0.758   5.5311  -0.7054  -1.5501
 CHW  HOAA  H   HOH1  0   0.477   2.7151   2.9763  -0.2999
 CHW  HAD   H   HCH2  0   0.264   0.8731  -0.2179   2.6959
 CHW  HADA  H   HCH2  0   0.265   1.0253   1.4711   2.3031
 CHW  HAE   H   H     0   0.228  -0.5849  -0.6041   0.6810
 CHW  HAG   H   HCH2  0   0.229  -2.6581   1.8286  -0.7126
 CHW  HAGA  H   HCH2  0   0.237  -2.3982   0.1064  -0.4899
 CHW  HAH   H   HCH2  0   0.239  -3.6226   0.1603   1.6533
 CHW  HAK   H   HCH1  0   0.232  -6.9588   0.7016  -1.4579
 CHW  HOAL  H   HOH1  0   0.446  -6.8847  -2.0833  -1.8129
 CHW  HAN   H   H     0   0.233   5.2673   1.7314  -1.9933
 CHW  HOAQ  H   HOH1  0   0.476   2.4534  -2.9229   1.4946
 CHW  HAR   H   HCH3  0   0.234  -1.1653   3.4528   0.4262
 CHW  HARA  H   HCH3  0   0.234  -1.9451   3.0594   1.9424
 CHW  HARB  H   HCH3  0   0.244  -0.1927   2.9808   1.8146
 CHW  HAS   H   HCH3  0   0.249  -4.4456  -1.6388   1.0986
 CHW  HASA  H   HCH3  0   0.239  -6.0729  -2.2291   0.8113
 CHW  HASB  H   HCH3  0   0.243  -4.8717  -2.3156  -0.4624
 CHW  HAT   H   HCH3  0   0.234  -8.2767   0.1696   0.5686
 CHW  HATA  H   HCH3  0   0.240  -9.0385  -0.4908  -0.8796
 CHW  HATB  H   HCH3  0   0.222  -8.1656  -1.5544   0.2233
 CHW  HAX   H   HCH3  0   0.270   6.4054  -0.1479  -1.2127
 CHW  HAXA  H   HCH3  0   0.267   5.7965  -1.7575  -1.5455
 CHW  HAXB  H   HCH3  0   0.267   5.3410  -0.4242  -2.5854
 CHW  HAI   H   H     0   0.227  -5.3753   1.7065  -0.3424
 CHW  HAH1  H   HCH2  0   0.237  -3.8485   1.8897   1.5225
 CHW  CAN   C   C1    0   0.147   4.3959   1.9703  -1.3719

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
 CHW  OAA  CAB   single    1.325  0.020  1.325
 CHW  CAB  CAC   aromatic  1.395  0.020  1.395
 CHW  CAB  CAO   aromatic  1.415  0.020  1.415
 CHW  CAC  CAD   single    1.508  0.020  1.508
 CHW  CAC  CAP   aromatic  1.389  0.020  1.389
 CHW  CAD  CAE   single    1.502  0.020  1.502
 CHW  CAE  CAF   double    1.335  0.020  1.335
 CHW  CAF  CAG   single    1.507  0.020  1.507
 CHW  CAF  CAR   single    1.500  0.020  1.500
 CHW  CAG  CAH   single    1.539  0.020  1.539
 CHW  CAH  CAI   single    1.497  0.020  1.497
 CHW  CAI  CAJ   double    1.334  0.020  1.334
 CHW  CAJ  CAK   single    1.515  0.020  1.515
 CHW  CAJ  CAS   single    1.501  0.020  1.501
 CHW  CAK  OAL   single    1.418  0.020  1.418
 CHW  CAK  CAT   single    1.524  0.020  1.524
 CHW  OAM  CAN   double    1.229  0.020  1.229
 CHW  CAN  CAO   single    1.444  0.020  1.444
 CHW  CAO  CAU   aromatic  1.414  0.020  1.414
 CHW  CAP  OAQ   single    1.330  0.020  1.330
 CHW  CAP  CAV   aromatic  1.413  0.020  1.413
 CHW  CAU  CAV   aromatic  1.377  0.020  1.377
 CHW  CAU  CAX   single    1.502  0.020  1.502
 CHW  CAV  CLAW  single    1.742  0.020  1.742
 CHW  OAA  HOAA  single    0.850  0.020  0.980
 CHW  CAD  HAD   single    0.970  0.020  1.090
 CHW  CAD  HADA  single    0.970  0.020  1.090
 CHW  CAE  HAE   single    0.930  0.020  1.080
 CHW  CAG  HAG   single    0.970  0.020  1.090
 CHW  CAG  HAGA  single    0.970  0.020  1.090
 CHW  CAH  HAH   single    0.970  0.020  1.090
 CHW  CAK  HAK   single    0.970  0.020  1.090
 CHW  OAL  HOAL  single    0.850  0.020  0.980
 CHW  CAN  HAN   single    0.930  0.020  1.080
 CHW  OAQ  HOAQ  single    0.850  0.020  0.980
 CHW  CAR  HAR   single    0.970  0.020  1.090
 CHW  CAR  HARA  single    0.970  0.020  1.090
 CHW  CAR  HARB  single    0.970  0.020  1.090
 CHW  CAS  HAS   single    0.970  0.020  1.090
 CHW  CAS  HASA  single    0.970  0.020  1.090
 CHW  CAS  HASB  single    0.970  0.020  1.090
 CHW  CAT  HAT   single    0.970  0.020  1.090
 CHW  CAT  HATA  single    0.970  0.020  1.090
 CHW  CAT  HATB  single    0.970  0.020  1.090
 CHW  CAX  HAX   single    0.970  0.020  1.090
 CHW  CAX  HAXA  single    0.970  0.020  1.090
 CHW  CAX  HAXB  single    0.970  0.020  1.090
 CHW  CAI  HAI   single    0.930  0.020  1.080
 CHW  CAH  HAH1  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
 CHW  HOAA  OAA  CAB   107.98  3.000
 CHW  CAO   CAB  CAC   121.45  3.000
 CHW  CAO   CAB  OAA   120.97  3.000
 CHW  CAC   CAB  OAA   117.58  3.000
 CHW  CAP   CAC  CAD   121.60  3.000
 CHW  CAP   CAC  CAB   117.75  3.000
 CHW  CAD   CAC  CAB   120.62  3.000
 CHW  HADA  CAD  HAD   105.92  3.000
 CHW  HADA  CAD  CAE   111.25  3.000
 CHW  HAD   CAD  CAE   109.20  3.000
 CHW  HADA  CAD  CAC   109.60  3.000
 CHW  HAD   CAD  CAC   109.44  3.000
 CHW  CAE   CAD  CAC   111.27  3.000
 CHW  HAE   CAE  CAF   117.56  3.000
 CHW  HAE   CAE  CAD   114.65  3.000
 CHW  CAF   CAE  CAD   127.79  3.000
 CHW  CAR   CAF  CAG   114.97  3.000
 CHW  CAR   CAF  CAE   125.00  3.000
 CHW  CAG   CAF  CAE   120.01  3.000
 CHW  HAGA  CAG  HAG   106.69  3.000
 CHW  HAGA  CAG  CAH   108.46  3.000
 CHW  HAG   CAG  CAH   108.89  3.000
 CHW  HAGA  CAG  CAF   110.33  3.000
 CHW  HAG   CAG  CAF   109.47  3.000
 CHW  CAH   CAG  CAF   112.80  3.000
 CHW  HAH1  CAH  HAH   106.32  3.000
 CHW  HAH1  CAH  CAI   108.90  3.000
 CHW  HAH   CAH  CAI   111.99  3.000
 CHW  HAH1  CAH  CAG   109.49  3.000
 CHW  HAH   CAH  CAG   108.61  3.000
 CHW  CAI   CAH  CAG   111.38  3.000
 CHW  HAI   CAI  CAJ   117.33  3.000
 CHW  HAI   CAI  CAH   114.78  3.000
 CHW  CAJ   CAI  CAH   127.85  3.000
 CHW  CAS   CAJ  CAK   116.20  3.000
 CHW  CAS   CAJ  CAI   124.42  3.000
 CHW  CAK   CAJ  CAI   119.38  3.000
 CHW  HAK   CAK  CAT   107.98  3.000
 CHW  HAK   CAK  OAL   105.28  3.000
 CHW  CAT   CAK  OAL   111.45  3.000
 CHW  HAK   CAK  CAJ   107.94  3.000
 CHW  CAT   CAK  CAJ   112.27  3.000
 CHW  OAL   CAK  CAJ   111.55  3.000
 CHW  HOAL  OAL  CAK   108.56  3.000
 CHW  CAU   CAO  CAN   120.75  3.000
 CHW  CAU   CAO  CAB   120.35  3.000
 CHW  CAN   CAO  CAB   118.90  3.000
 CHW  CAV   CAP  OAQ   121.69  3.000
 CHW  CAV   CAP  CAC   120.92  3.000
 CHW  OAQ   CAP  CAC   117.39  3.000
 CHW  HOAQ  OAQ  CAP   111.62  3.000
 CHW  HARB  CAR  HARA  107.62  3.000
 CHW  HARB  CAR  HAR   107.69  3.000
 CHW  HARA  CAR  HAR   106.41  3.000
 CHW  HARB  CAR  CAF   113.64  3.000
 CHW  HARA  CAR  CAF   111.14  3.000
 CHW  HAR   CAR  CAF   110.02  3.000
 CHW  HASB  CAS  HASA  106.70  3.000
 CHW  HASB  CAS  HAS   107.12  3.000
 CHW  HASA  CAS  HAS   107.24  3.000
 CHW  HASB  CAS  CAJ   110.86  3.000
 CHW  HASA  CAS  CAJ   111.92  3.000
 CHW  HAS   CAS  CAJ   112.67  3.000
 CHW  HATB  CAT  HATA  107.72  3.000
 CHW  HATB  CAT  HAT   107.66  3.000
 CHW  HATA  CAT  HAT   108.01  3.000
 CHW  HATB  CAT  CAK   111.97  3.000
 CHW  HATA  CAT  CAK   110.67  3.000
 CHW  HAT   CAT  CAK   110.65  3.000
 CHW  CAX   CAU  CAV   122.18  3.000
 CHW  CAX   CAU  CAO   120.35  3.000
 CHW  CAV   CAU  CAO   117.47  3.000
 CHW  CLAW  CAV  CAU   121.63  3.000
 CHW  CLAW  CAV  CAP   116.32  3.000
 CHW  CAU   CAV  CAP   122.05  3.000
 CHW  HAXB  CAX  HAXA  107.27  3.000
 CHW  HAXB  CAX  HAX   107.58  3.000
 CHW  HAXA  CAX  HAX   107.35  3.000
 CHW  HAXB  CAX  CAU   111.31  3.000
 CHW  HAXA  CAX  CAU   112.23  3.000
 CHW  HAX   CAX  CAU   110.87  3.000
 CHW  HAN   CAN  CAO   117.32  3.000
 CHW  HAN   CAN  OAM   118.64  3.000
 CHW  CAO   CAN  OAM   124.03  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
 CHW  CONST_01  CAV   CAP  CAC  CAB     0.00   0.0  0
 CHW  CONST_02  CAV   CAU  CAO  CAB     0.00   0.0  0
 CHW  CONST_03  CAU   CAO  CAB  CAC     0.00   0.0  0
 CHW  CONST_04  CAU   CAV  CAP  CAC     0.00   0.0  0
 CHW  CONST_05  CAP   CAC  CAB  CAO     0.00   0.0  0
 CHW  CONST_06  CAP   CAV  CAU  CAO     0.00   0.0  0
 CHW  CONST_07  CAP   CAC  CAB  OAA   180.00   0.0  0
 CHW  CONST_08  CAU   CAO  CAB  OAA   180.00   0.0  0
 CHW  CONST_09  OAQ   CAP  CAC  CAB   180.00   0.0  0
 CHW  CONST_10  CAX   CAU  CAO  CAB   180.00   0.0  0
 CHW  CONST_11  CAN   CAO  CAB  CAC   180.00   0.0  0
 CHW  CONST_12  CLAW  CAV  CAP  CAC   180.00   0.0  0
 CHW  CONST_13  CAO   CAB  CAC  CAD   180.00   0.0  0
 CHW  CONST_14  CAV   CAP  CAC  CAD   180.00   0.0  0
 CHW  CONST_15  CAV   CAU  CAO  CAN   180.00   0.0  0
 CHW  CONST_16  CLAW  CAV  CAU  CAO   180.00   0.0  0
 CHW  CONST_17  CAX   CAU  CAV  CAP   180.00   0.0  0
 CHW  CONST_18  CAU   CAV  CAP  OAQ   180.00   0.0  0
 CHW  Var_01    CAE   CAD  CAC  CAB    85.54  30.0  2
 CHW  Var_02    OAM   CAN  CAO  CAB    -0.75  30.0  2
 CHW  Var_03    HAX   CAX  CAU  CAO    62.91  30.0  2
 CHW  Var_04    CAF   CAE  CAD  CAC  -117.71  30.0  3
 CHW  Var_05    CAG   CAF  CAE  CAD  -178.53   0.0  2
 CHW  Var_06    CAK   CAJ  CAI  CAH  -179.13   0.0  2
 CHW  Var_07    CAH   CAG  CAF  CAE   104.22  30.0  3
 CHW  Var_08    CAI   CAH  CAG  CAF   174.80  30.0  3
 CHW  Var_09    CAJ   CAI  CAH  CAG    98.32  30.0  3
 CHW  Var_10    HAR   CAR  CAF  CAE   123.81  30.0  3
 CHW  Var_11    HAS   CAS  CAJ  CAI     9.78  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
 CHW  chir_01  CAK  CAJ  OAL  CAT  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
 CHW  plan-1  OAA   0.020
 CHW  plan-1  CAB   0.020
 CHW  plan-1  CAC   0.020
 CHW  plan-1  CAD   0.020
 CHW  plan-1  CAO   0.020
 CHW  plan-1  CAP   0.020
 CHW  plan-1  OAQ   0.020
 CHW  plan-1  CAU   0.020
 CHW  plan-1  CAV   0.020
 CHW  plan-1  CLAW  0.020
 CHW  plan-1  CAX   0.020
 CHW  plan-1  CAN   0.020
 CHW  plan-2  CAD   0.020
 CHW  plan-2  CAE   0.020
 CHW  plan-2  CAF   0.020
 CHW  plan-2  CAG   0.020
 CHW  plan-2  CAR   0.020
 CHW  plan-2  HAE   0.020
 CHW  plan-3  CAH   0.020
 CHW  plan-3  CAI   0.020
 CHW  plan-3  CAJ   0.020
 CHW  plan-3  CAK   0.020
 CHW  plan-3  CAS   0.020
 CHW  plan-3  HAI   0.020
 CHW  plan-4  OAM   0.020
 CHW  plan-4  CAO   0.020
 CHW  plan-4  HAN   0.020
 CHW  plan-4  CAN   0.020

