# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 08:29:33 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-chloro-2-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(Cl)ccc1Oc2ccccc2
#
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
 CH8  CH8  '5-chloro-2-phenoxyphenol '  ligand  24  15  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CH8
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
 CH8  CAF  C   CR16  0  -0.317  -2.1216   0.4463  -0.7759
 CH8  CAD  C   CR16  0  -0.222  -3.3338   0.9423  -1.2407
 CH8  CAC  C   CR16  0  -0.240  -4.5079   0.7289  -0.5336
 CH8  CAE  C   CR16  0  -0.219  -4.4655   0.0081   0.6539
 CH8  CAG  C   CR16  0  -0.300  -3.2643  -0.4900   1.1341
 CH8  CAN  C   CR6   0   0.356  -2.0960  -0.2685   0.4144
 CH8  OAK  O   O2    0  -0.519  -0.9524  -0.8145   0.9381
 CH8  CAO  C   CR6   0   0.210   0.2627  -0.3590   0.4951
 CH8  CAI  C   CR16  0  -0.284   0.7401   0.8906   0.8480
 CH8  CAH  C   CR16  0  -0.219   1.9862   1.3161   0.4147
 CH8  CAL  C   CR6   0  -0.018   2.7378   0.4594  -0.3749
 CH8  CL1  CL  CL    0  -0.112   4.2998   0.9666  -0.9282
 CH8  CAJ  C   CR16  0  -0.286   2.2819  -0.7973  -0.7324
 CH8  CAM  C   CR6   0   0.319   1.0268  -1.2148  -0.3002
 CH8  OAA  O   OH1   0  -0.598   0.5978  -2.4311  -0.6661
 CH8  HAF  H   HCR6  0   0.268  -1.2177   0.6211  -1.3448
 CH8  HAD  H   HCR6  0   0.243  -3.3514   1.4989  -2.1687
 CH8  HAC  H   HCR6  0   0.229  -5.4471   1.1181  -0.9029
 CH8  HAE  H   HCR6  0   0.231  -5.3735  -0.1645   1.2169
 CH8  HAG  H   HCR6  0   0.245  -3.2297  -1.0490   2.0607
 CH8  HAI  H   HCR6  0   0.259   0.1350   1.5393   1.4687
 CH8  HAJ  H   HCR6  0   0.269   2.8802  -1.4549  -1.3491
 CH8  HAA  H   HOH1  0   0.454  -0.2458  -2.6360  -0.2438
 CH8  HAH  H   HCR6  0   0.253   2.3582   2.2925   0.6903

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
 CH8  CAF  CAD  aromatic  1.390  0.020  1.390
 CH8  CAF  CAN  aromatic  1.389  0.020  1.389
 CH8  CAD  CAC  aromatic  1.387  0.020  1.387
 CH8  CAC  CAE  aromatic  1.390  0.020  1.390
 CH8  CAE  CAG  aromatic  1.386  0.020  1.386
 CH8  CAG  CAN  aromatic  1.390  0.020  1.390
 CH8  CAN  OAK  single    1.371  0.020  1.371
 CH8  OAK  CAO  single    1.371  0.020  1.371
 CH8  CAO  CAI  aromatic  1.383  0.020  1.383
 CH8  CAO  CAM  aromatic  1.396  0.020  1.396
 CH8  CAI  CAH  aromatic  1.386  0.020  1.386
 CH8  CAH  CAL  aromatic  1.387  0.020  1.387
 CH8  CAL  CL1  single    1.733  0.020  1.733
 CH8  CAL  CAJ  aromatic  1.384  0.020  1.384
 CH8  CAJ  CAM  aromatic  1.392  0.020  1.392
 CH8  CAM  OAA  single    1.341  0.020  1.341
 CH8  CAF  HAF  single    0.930  0.020  1.080
 CH8  CAD  HAD  single    0.930  0.020  1.080
 CH8  CAC  HAC  single    0.930  0.020  1.080
 CH8  CAE  HAE  single    0.930  0.020  1.080
 CH8  CAG  HAG  single    0.930  0.020  1.080
 CH8  CAI  HAI  single    0.930  0.020  1.080
 CH8  CAJ  HAJ  single    0.930  0.020  1.080
 CH8  OAA  HAA  single    0.850  0.020  0.980
 CH8  CAH  HAH  single    0.930  0.020  1.080

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
 CH8  HAF  CAF  CAN  121.22  3.000
 CH8  HAF  CAF  CAD  119.67  3.000
 CH8  CAN  CAF  CAD  119.11  3.000
 CH8  HAD  CAD  CAC  120.16  3.000
 CH8  HAD  CAD  CAF  118.98  3.000
 CH8  CAC  CAD  CAF  120.86  3.000
 CH8  HAC  CAC  CAE  120.32  3.000
 CH8  HAC  CAC  CAD  120.37  3.000
 CH8  CAE  CAC  CAD  119.31  3.000
 CH8  HAE  CAE  CAG  119.31  3.000
 CH8  HAE  CAE  CAC  120.11  3.000
 CH8  CAG  CAE  CAC  120.58  3.000
 CH8  HAG  CAG  CAN  119.90  3.000
 CH8  HAG  CAG  CAE  120.64  3.000
 CH8  CAN  CAG  CAE  119.46  3.000
 CH8  OAK  CAN  CAG  116.10  3.000
 CH8  OAK  CAN  CAF  123.21  3.000
 CH8  CAG  CAN  CAF  120.69  3.000
 CH8  CAO  OAK  CAN  118.91  3.000
 CH8  CAM  CAO  CAI  120.68  3.000
 CH8  CAM  CAO  OAK  117.74  3.000
 CH8  CAI  CAO  OAK  121.56  3.000
 CH8  HAI  CAI  CAH  119.85  3.000
 CH8  HAI  CAI  CAO  119.65  3.000
 CH8  CAH  CAI  CAO  120.51  3.000
 CH8  HAH  CAH  CAL  121.13  3.000
 CH8  HAH  CAH  CAI  120.47  3.000
 CH8  CAL  CAH  CAI  118.40  3.000
 CH8  CAJ  CAL  CL1  118.70  3.000
 CH8  CAJ  CAL  CAH  121.98  3.000
 CH8  CL1  CAL  CAH  119.31  3.000
 CH8  HAJ  CAJ  CAM  119.57  3.000
 CH8  HAJ  CAJ  CAL  121.13  3.000
 CH8  CAM  CAJ  CAL  119.30  3.000
 CH8  OAA  CAM  CAJ  118.43  3.000
 CH8  OAA  CAM  CAO  122.45  3.000
 CH8  CAJ  CAM  CAO  119.12  3.000
 CH8  HAA  OAA  CAM  110.66  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
 CH8  CONST_01  CAE  CAC  CAD  CAF    0.00   0.0  0
 CH8  CONST_02  CAE  CAG  CAN  CAF    0.00   0.0  0
 CH8  CONST_03  CAG  CAN  CAF  CAD    0.00   0.0  0
 CH8  CONST_04  CAG  CAE  CAC  CAD    0.00   0.0  0
 CH8  CONST_05  CAN  CAF  CAD  CAC    0.00   0.0  0
 CH8  CONST_06  CAN  CAG  CAE  CAC    0.00   0.0  0
 CH8  CONST_07  CAL  CAH  CAI  CAO    0.00   0.0  0
 CH8  CONST_08  CAL  CAJ  CAM  CAO    0.00   0.0  0
 CH8  CONST_09  CAJ  CAM  CAO  CAI    0.00   0.0  0
 CH8  CONST_10  CAJ  CAL  CAH  CAI    0.00   0.0  0
 CH8  CONST_11  CAM  CAO  CAI  CAH    0.00   0.0  0
 CH8  CONST_12  CAM  CAJ  CAL  CAH    0.00   0.0  0
 CH8  CONST_13  OAK  CAN  CAF  CAD  180.00   0.0  0
 CH8  CONST_14  OAK  CAN  CAG  CAE  180.00   0.0  0
 CH8  CONST_15  CAH  CAI  CAO  OAK  180.00   0.0  0
 CH8  CONST_16  CAJ  CAM  CAO  OAK  180.00   0.0  0
 CH8  CONST_17  OAA  CAM  CAO  CAI  180.00   0.0  0
 CH8  CONST_18  CL1  CAL  CAH  CAI  180.00   0.0  0
 CH8  CONST_19  OAA  CAM  CAJ  CAL  180.00   0.0  0
 CH8  CONST_20  CAM  CAJ  CAL  CL1  180.00   0.0  0
 CH8  CONST_21  HAC  CAC  CAD  CAF  180.00   0.0  0
 CH8  CONST_22  HAG  CAG  CAN  CAF  180.00   0.0  0
 CH8  CONST_23  HAE  CAE  CAC  CAD  180.00   0.0  0
 CH8  CONST_24  HAF  CAF  CAD  CAC  180.00   0.0  0
 CH8  CONST_25  HAD  CAD  CAC  CAE  180.00   0.0  0
 CH8  CONST_26  HAH  CAH  CAI  CAO  180.00   0.0  0
 CH8  CONST_27  HAJ  CAJ  CAM  CAO  180.00   0.0  0
 CH8  CONST_28  HAI  CAI  CAH  CAL  180.00   0.0  0
 CH8  Var_01    CAI  CAO  OAK  CAN   72.25  30.0  2

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
 CH8  plan-1  CAF  0.020
 CH8  plan-1  CAD  0.020
 CH8  plan-1  CAC  0.020
 CH8  plan-1  CAE  0.020
 CH8  plan-1  CAG  0.020
 CH8  plan-1  CAN  0.020
 CH8  plan-1  OAK  0.020
 CH8  plan-1  HAF  0.020
 CH8  plan-1  HAD  0.020
 CH8  plan-1  HAC  0.020
 CH8  plan-1  HAE  0.020
 CH8  plan-1  HAG  0.020
 CH8  plan-2  OAK  0.020
 CH8  plan-2  CAO  0.020
 CH8  plan-2  CAI  0.020
 CH8  plan-2  CAH  0.020
 CH8  plan-2  CAL  0.020
 CH8  plan-2  CL1  0.020
 CH8  plan-2  CAJ  0.020
 CH8  plan-2  CAM  0.020
 CH8  plan-2  OAA  0.020
 CH8  plan-2  HAI  0.020
 CH8  plan-2  HAJ  0.020
 CH8  plan-2  HAH  0.020

