# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:41:30 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 5-hexyl-2-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCc1ccc(Oc2ccccc2)c(O)c1
#
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
 6PN  6PN  '5-hexyl-2-phenoxyphenol  '  ligand  42  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6PN
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
 6PN  CAA   C  CH3   0  -0.663  -8.5177  -0.3602   0.7634
 6PN  OAB   O  OH1   0  -0.624   1.3723   2.0966   0.8703
 6PN  CAC   C  CR16  0  -0.271   6.2451  -0.4062  -0.7737
 6PN  CAD   C  CR16  0  -0.246   5.0394  -0.3168  -1.4524
 6PN  CAE   C  CR16  0  -0.246   6.2390  -0.4537   0.6157
 6PN  CAF   C  CR16  0  -0.334   3.8317  -0.2735  -0.7647
 6PN  CAG   C  CR16  0  -0.326   5.0449  -0.4127   1.3172
 6PN  CAH   C  CR16  0  -0.340  -0.3487  -1.5011  -0.2046
 6PN  CAI   C  CR16  0  -0.286   0.8968  -1.4972   0.4042
 6PN  CAJ   C  CR16  0  -0.405  -0.4161   0.8929  -0.0789
 6PN  CAK   C  CH2   0  -0.419  -7.3985  -0.3501  -0.2683
 6PN  CAL   C  CH2   0  -0.407  -6.0111  -0.3372   0.3626
 6PN  CAM   C  CH2   0  -0.417  -4.8862  -0.3261  -0.6642
 6PN  CAN   C  CH2   0  -0.410  -3.4989  -0.3151  -0.0353
 6PN  CAO   C  CH2   0  -0.508  -2.3826  -0.3007  -1.0808
 6PN  OAP   O  O2    0  -0.521   2.7109  -0.2697   1.3920
 6PN  CAQ   C  CR6   0   0.146  -1.0146  -0.3034  -0.4589
 6PN  CAR   C  CR6   0   0.327   0.8327   0.9105   0.5326
 6PN  CAS   C  CR6   0   0.358   3.8423  -0.3214   0.6235
 6PN  CAT   C  CR6   0   0.178   1.4849  -0.2993   0.7692
 6PN  HAA   H  HCH3  0   0.216  -8.4686   0.5213   1.4052
 6PN  HAAA  H  HCH3  0   0.226  -9.5004  -0.3702   0.2907
 6PN  HAAB  H  HCH3  0   0.216  -8.4514  -1.2395   1.4068
 6PN  HOAB  H  HOH1  0   0.475   2.1701   1.9677   1.3970
 6PN  HAD   H  HCR6  0   0.262   5.0272  -0.2786  -2.5339
 6PN  HAE   H  HCR6  0   0.261   7.1706  -0.5256   1.1619
 6PN  HAF   H  HCR6  0   0.278   2.9058  -0.2027  -1.3199
 6PN  HAG   H  HCR6  0   0.270   5.0406  -0.4491   2.3993
 6PN  HAH   H  HCR6  0   0.249  -0.8008  -2.4432  -0.4878
 6PN  HAI   H  HCR6  0   0.273   1.4170  -2.4274   0.5968
 6PN  HAJ   H  HCR6  0   0.258  -0.9184   1.8358  -0.2636
 6PN  HAK   H  HCH2  0   0.210  -7.4905  -1.2248  -0.9200
 6PN  HAKA  H  HCH2  0   0.210  -7.5063   0.5231  -0.9197
 6PN  HAL   H  HCH2  0   0.207  -5.9175   0.5383   1.0149
 6PN  HALA  H  HCH2  0   0.207  -5.9012  -1.2114   1.0143
 6PN  HAM   H  HCH2  0   0.211  -4.9814  -1.2008  -1.3172
 6PN  HAMA  H  HCH2  0   0.211  -4.9962   0.5488  -1.3146
 6PN  HAN   H  HCH2  0   0.220  -3.3964   0.5594   0.6159
 6PN  HANA  H  HCH2  0   0.220  -3.3801  -1.1921   0.6097
 6PN  HAO   H  HCH2  0   0.239  -2.4911  -1.1712  -1.7333
 6PN  HAOA  H  HCH2  0   0.238  -2.4986   0.5809  -1.7172
 6PN  HAC   H  HCR6  0   0.256   7.1785  -0.4395  -1.3193

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
 6PN  CAA  CAK   single    1.522  0.020  1.522
 6PN  OAB  CAR   single    1.346  0.020  1.346
 6PN  CAC  CAD   aromatic  1.386  0.020  1.386
 6PN  CAC  CAE   aromatic  1.390  0.020  1.390
 6PN  CAD  CAF   aromatic  1.390  0.020  1.390
 6PN  CAE  CAG   aromatic  1.385  0.020  1.385
 6PN  CAF  CAS   aromatic  1.389  0.020  1.389
 6PN  CAG  CAS   aromatic  1.391  0.020  1.391
 6PN  CAH  CAI   aromatic  1.386  0.020  1.386
 6PN  CAH  CAQ   aromatic  1.394  0.020  1.394
 6PN  CAI  CAT   aromatic  1.384  0.020  1.384
 6PN  CAJ  CAQ   aromatic  1.391  0.020  1.391
 6PN  CAJ  CAR   aromatic  1.391  0.020  1.391
 6PN  CAK  CAL   single    1.524  0.020  1.524
 6PN  CAL  CAM   single    1.523  0.020  1.523
 6PN  CAM  CAN   single    1.523  0.020  1.523
 6PN  CAN  CAO   single    1.530  0.020  1.530
 6PN  CAO  CAQ   single    1.503  0.020  1.503
 6PN  OAP  CAS   single    1.369  0.020  1.369
 6PN  OAP  CAT   single    1.375  0.020  1.375
 6PN  CAR  CAT   aromatic  1.395  0.020  1.395
 6PN  CAA  HAA   single    0.970  0.020  1.090
 6PN  CAA  HAAA  single    0.970  0.020  1.090
 6PN  CAA  HAAB  single    0.970  0.020  1.090
 6PN  OAB  HOAB  single    0.850  0.020  0.980
 6PN  CAC  HAC   single    0.930  0.020  1.080
 6PN  CAD  HAD   single    0.930  0.020  1.080
 6PN  CAE  HAE   single    0.930  0.020  1.080
 6PN  CAF  HAF   single    0.930  0.020  1.080
 6PN  CAG  HAG   single    0.930  0.020  1.080
 6PN  CAH  HAH   single    0.930  0.020  1.080
 6PN  CAI  HAI   single    0.930  0.020  1.080
 6PN  CAJ  HAJ   single    0.930  0.020  1.080
 6PN  CAK  HAK   single    0.970  0.020  1.090
 6PN  CAK  HAKA  single    0.970  0.020  1.090
 6PN  CAL  HAL   single    0.970  0.020  1.090
 6PN  CAL  HALA  single    0.970  0.020  1.090
 6PN  CAM  HAM   single    0.970  0.020  1.090
 6PN  CAM  HAMA  single    0.970  0.020  1.090
 6PN  CAN  HAN   single    0.970  0.020  1.090
 6PN  CAN  HANA  single    0.970  0.020  1.090
 6PN  CAO  HAO   single    0.970  0.020  1.090
 6PN  CAO  HAOA  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
 6PN  HAAB  CAA  HAAA  107.62  3.000
 6PN  HAAB  CAA  HAA   107.53  3.000
 6PN  HAAA  CAA  HAA   107.63  3.000
 6PN  HAAB  CAA  CAK   111.11  3.000
 6PN  HAAA  CAA  CAK   111.64  3.000
 6PN  HAA   CAA  CAK   111.11  3.000
 6PN  HOAB  OAB  CAR   110.53  3.000
 6PN  HAC   CAC  CAE   120.45  3.000
 6PN  HAC   CAC  CAD   120.36  3.000
 6PN  CAE   CAC  CAD   119.19  3.000
 6PN  HAD   CAD  CAF   118.91  3.000
 6PN  HAD   CAD  CAC   120.08  3.000
 6PN  CAF   CAD  CAC   121.01  3.000
 6PN  HAE   CAE  CAG   119.23  3.000
 6PN  HAE   CAE  CAC   120.19  3.000
 6PN  CAG   CAE  CAC   120.58  3.000
 6PN  HAF   CAF  CAS   121.44  3.000
 6PN  HAF   CAF  CAD   119.44  3.000
 6PN  CAS   CAF  CAD   119.12  3.000
 6PN  HAG   CAG  CAS   119.80  3.000
 6PN  HAG   CAG  CAE   120.56  3.000
 6PN  CAS   CAG  CAE   119.63  3.000
 6PN  HAH   CAH  CAQ   120.03  3.000
 6PN  HAH   CAH  CAI   119.50  3.000
 6PN  CAQ   CAH  CAI   120.46  3.000
 6PN  HAI   CAI  CAT   119.51  3.000
 6PN  HAI   CAI  CAH   120.48  3.000
 6PN  CAT   CAI  CAH   120.01  3.000
 6PN  HAJ   CAJ  CAR   118.69  3.000
 6PN  HAJ   CAJ  CAQ   120.14  3.000
 6PN  CAR   CAJ  CAQ   121.17  3.000
 6PN  HAKA  CAK  HAK   105.96  3.000
 6PN  HAKA  CAK  CAL   109.22  3.000
 6PN  HAK   CAK  CAL   109.25  3.000
 6PN  HAKA  CAK  CAA   109.64  3.000
 6PN  HAK   CAK  CAA   109.66  3.000
 6PN  CAL   CAK  CAA   112.87  3.000
 6PN  HALA  CAL  HAL   105.95  3.000
 6PN  HALA  CAL  CAM   109.43  3.000
 6PN  HAL   CAL  CAM   109.41  3.000
 6PN  HALA  CAL  CAK   109.31  3.000
 6PN  HAL   CAL  CAK   109.33  3.000
 6PN  CAM   CAL  CAK   113.16  3.000
 6PN  HAMA  CAM  HAM   105.96  3.000
 6PN  HAMA  CAM  CAN   109.32  3.000
 6PN  HAM   CAM  CAN   109.32  3.000
 6PN  HAMA  CAM  CAL   109.38  3.000
 6PN  HAM   CAM  CAL   109.38  3.000
 6PN  CAN   CAM  CAL   113.22  3.000
 6PN  HANA  CAN  HAN   106.21  3.000
 6PN  HANA  CAN  CAO   109.32  3.000
 6PN  HAN   CAN  CAO   109.31  3.000
 6PN  HANA  CAN  CAM   109.65  3.000
 6PN  HAN   CAN  CAM   109.67  3.000
 6PN  CAO   CAN  CAM   112.49  3.000
 6PN  HAOA  CAO  HAO   106.50  3.000
 6PN  HAOA  CAO  CAQ   109.81  3.000
 6PN  HAO   CAO  CAQ   109.63  3.000
 6PN  HAOA  CAO  CAN   109.15  3.000
 6PN  HAO   CAO  CAN   109.15  3.000
 6PN  CAQ   CAO  CAN   112.43  3.000
 6PN  CAT   OAP  CAS   118.80  3.000
 6PN  CAO   CAQ  CAJ   120.22  3.000
 6PN  CAO   CAQ  CAH   120.80  3.000
 6PN  CAJ   CAQ  CAH   118.93  3.000
 6PN  CAT   CAR  CAJ   118.92  3.000
 6PN  CAT   CAR  OAB   122.30  3.000
 6PN  CAJ   CAR  OAB   118.78  3.000
 6PN  OAP   CAS  CAG   115.92  3.000
 6PN  OAP   CAS  CAF   123.61  3.000
 6PN  CAG   CAS  CAF   120.47  3.000
 6PN  CAR   CAT  OAP   118.36  3.000
 6PN  CAR   CAT  CAI   120.50  3.000
 6PN  OAP   CAT  CAI   121.13  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
 6PN  CONST_01  CAS  CAF  CAD  CAC     0.00   0.0  0
 6PN  CONST_02  CAS  CAG  CAE  CAC     0.00   0.0  0
 6PN  CONST_03  CAG  CAE  CAC  CAD     0.00   0.0  0
 6PN  CONST_04  CAG  CAS  CAF  CAD     0.00   0.0  0
 6PN  CONST_05  CAF  CAD  CAC  CAE     0.00   0.0  0
 6PN  CONST_06  CAF  CAS  CAG  CAE     0.00   0.0  0
 6PN  CONST_07  CAR  CAT  CAI  CAH     0.00   0.0  0
 6PN  CONST_08  CAR  CAJ  CAQ  CAH     0.00   0.0  0
 6PN  CONST_09  CAJ  CAQ  CAH  CAI     0.00   0.0  0
 6PN  CONST_10  CAJ  CAR  CAT  CAI     0.00   0.0  0
 6PN  CONST_11  CAT  CAI  CAH  CAQ     0.00   0.0  0
 6PN  CONST_12  CAT  CAR  CAJ  CAQ     0.00   0.0  0
 6PN  CONST_13  CAQ  CAJ  CAR  OAB   180.00   0.0  0
 6PN  CONST_14  CAI  CAT  CAR  OAB   180.00   0.0  0
 6PN  CONST_15  OAP  CAS  CAF  CAD   180.00   0.0  0
 6PN  CONST_16  OAP  CAS  CAG  CAE   180.00   0.0  0
 6PN  CONST_17  OAP  CAT  CAI  CAH   180.00   0.0  0
 6PN  CONST_18  CAO  CAQ  CAH  CAI   180.00   0.0  0
 6PN  CONST_19  OAP  CAT  CAR  CAJ   180.00   0.0  0
 6PN  CONST_20  CAR  CAJ  CAQ  CAO   180.00   0.0  0
 6PN  CONST_21  HAF  CAF  CAD  CAC   180.00   0.0  0
 6PN  CONST_22  HAG  CAG  CAE  CAC   180.00   0.0  0
 6PN  CONST_23  HAE  CAE  CAC  CAD   180.00   0.0  0
 6PN  CONST_24  HAD  CAD  CAC  CAE   180.00   0.0  0
 6PN  CONST_25  HAC  CAC  CAD  CAF   180.00   0.0  0
 6PN  CONST_26  HAJ  CAJ  CAQ  CAH   180.00   0.0  0
 6PN  CONST_27  HAH  CAH  CAQ  CAJ   180.00   0.0  0
 6PN  CONST_28  HAI  CAI  CAH  CAQ   180.00   0.0  0
 6PN  Var_01    CAN  CAO  CAQ  CAH    91.48  30.0  2
 6PN  Var_02    CAQ  CAO  CAN  CAM  -179.44  30.0  3
 6PN  Var_03    CAM  CAL  CAK  CAA  -179.96  30.0  3
 6PN  Var_04    CAN  CAM  CAL  CAK  -179.92  30.0  3
 6PN  Var_05    CAO  CAN  CAM  CAL  -179.87  30.0  3
 6PN  Var_06    HAA  CAA  CAK  CAL    59.89  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
 6PN  plan-1  CAC  0.020
 6PN  plan-1  CAD  0.020
 6PN  plan-1  CAE  0.020
 6PN  plan-1  CAF  0.020
 6PN  plan-1  CAG  0.020
 6PN  plan-1  OAP  0.020
 6PN  plan-1  CAS  0.020
 6PN  plan-1  HAD  0.020
 6PN  plan-1  HAE  0.020
 6PN  plan-1  HAF  0.020
 6PN  plan-1  HAG  0.020
 6PN  plan-1  HAC  0.020
 6PN  plan-2  OAB  0.020
 6PN  plan-2  CAH  0.020
 6PN  plan-2  CAI  0.020
 6PN  plan-2  CAJ  0.020
 6PN  plan-2  CAO  0.020
 6PN  plan-2  OAP  0.020
 6PN  plan-2  CAQ  0.020
 6PN  plan-2  CAR  0.020
 6PN  plan-2  CAT  0.020
 6PN  plan-2  HAH  0.020
 6PN  plan-2  HAI  0.020
 6PN  plan-2  HAJ  0.020

