# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 19:20:26 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
#
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
 JAL  JAL  "4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol"
  ligand  27  17  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JAL
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
 JAL  CAA  C   CR16  0  -0.255  -21.2188   1.3771   -8.2783
 JAL  CAB  C   CR6   0  -0.015  -21.5733   0.2792   -7.5030
 JAL  CAC  C   CR6   0  -0.049  -21.6623   1.4956   -9.5846
 JAL  CAD  C   CR6   0   0.328  -22.3979  -0.7028   -8.0664
 JAL  CAE  C   CR16  0  -0.216  -22.4712   0.5211  -10.1447
 JAL  CAF  C   CR16  0  -0.337  -22.8358  -0.5746   -9.3812
 JAL  CAG  C   CH2   0  -0.579  -21.0674   0.1481   -6.0928
 JAL  CAH  C   CR6   0  -0.030  -22.1337   0.2982   -5.0276
 JAL  CAI  C   CR16  0  -0.218  -23.3127   0.9905   -5.2730
 JAL  CAJ  C   CR6   0   0.341  -21.9265  -0.2355   -3.7485
 JAL  CAK  C   CR6   0  -0.053  -24.2648   1.1439   -4.2776
 JAL  CAL  C   CR16  0  -0.380  -22.8928  -0.0827   -2.7595
 JAL  CAM  C   CR16  0  -0.214  -24.0655   0.6081   -3.0183
 JAL  OAN  O   OH1   0  -0.615  -22.8005  -1.7986   -7.3941
 JAL  OAO  O   OH1   0  -0.620  -20.7702  -0.8876   -3.5278
 JAL  CLP  CL  CL    0  -0.140  -25.7256   2.0182   -4.6185
 JAL  CLQ  CL  CL    0  -0.141  -21.1968   2.8776  -10.5263
 JAL  H1   H   HCR6  0   0.276  -20.5833   2.1411   -7.8483
 JAL  H2   H   HCR6  0   0.277  -22.8188   0.6084  -11.1653
 JAL  H3   H   HCR6  0   0.272  -23.4687  -1.3416   -9.8093
 JAL  H4   H   HCH2  0   0.277  -20.5612  -0.8149   -5.9739
 JAL  H5   H   HCH2  0   0.297  -20.2896   0.8975   -5.9242
 JAL  H6   H   HCR6  0   0.274  -23.4875   1.4175   -6.2523
 JAL  H7   H   HCR6  0   0.280  -22.7307  -0.5031   -1.7734
 JAL  H8   H   HCR6  0   0.280  -24.8088   0.7234   -2.2413
 JAL  H9   H   HOH1  0   0.481  -22.5014  -1.7865   -6.4785
 JAL  H10  H   HOH1  0   0.479  -20.7380  -1.2300   -2.6270

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
 JAL  CAE  CAF  aromatic  1.384  0.020  1.384
 JAL  CAE  CAC  aromatic  1.385  0.020  1.385
 JAL  CLQ  CAC  single    1.736  0.020  1.736
 JAL  CAF  CAD  aromatic  1.392  0.020  1.392
 JAL  CAC  CAA  aromatic  1.385  0.020  1.385
 JAL  CAD  OAN  single    1.347  0.020  1.347
 JAL  CAD  CAB  aromatic  1.401  0.020  1.401
 JAL  CAA  CAB  aromatic  1.390  0.020  1.390
 JAL  CAB  CAG  single    1.504  0.020  1.504
 JAL  CAG  CAH  single    1.515  0.020  1.515
 JAL  CAI  CAH  aromatic  1.389  0.020  1.389
 JAL  CAI  CAK  aromatic  1.386  0.020  1.386
 JAL  CAH  CAJ  aromatic  1.401  0.020  1.401
 JAL  CLP  CAK  single    1.736  0.020  1.736
 JAL  CAK  CAM  aromatic  1.383  0.020  1.383
 JAL  CAJ  OAO  single    1.346  0.020  1.346
 JAL  CAJ  CAL  aromatic  1.391  0.020  1.391
 JAL  CAM  CAL  aromatic  1.385  0.020  1.385
 JAL  CAA  H1   single    0.930  0.020  1.080
 JAL  CAE  H2   single    0.930  0.020  1.080
 JAL  CAF  H3   single    0.930  0.020  1.080
 JAL  CAG  H4   single    0.970  0.020  1.090
 JAL  CAG  H5   single    0.970  0.020  1.090
 JAL  CAI  H6   single    0.930  0.020  1.080
 JAL  CAL  H7   single    0.930  0.020  1.080
 JAL  CAM  H8   single    0.930  0.020  1.080
 JAL  OAN  H9   single    0.850  0.020  0.980
 JAL  OAO  H10  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
 JAL  H1   CAA  CAC  120.15  3.000
 JAL  H1   CAA  CAB  119.04  3.000
 JAL  CAC  CAA  CAB  120.81  3.000
 JAL  CAG  CAB  CAD  120.94  3.000
 JAL  CAG  CAB  CAA  120.40  3.000
 JAL  CAD  CAB  CAA  118.66  3.000
 JAL  CLQ  CAC  CAE  119.83  3.000
 JAL  CLQ  CAC  CAA  119.61  3.000
 JAL  CAE  CAC  CAA  120.56  3.000
 JAL  OAN  CAD  CAF  116.90  3.000
 JAL  OAN  CAD  CAB  123.06  3.000
 JAL  CAF  CAD  CAB  120.04  3.000
 JAL  H2   CAE  CAF  119.98  3.000
 JAL  H2   CAE  CAC  120.83  3.000
 JAL  CAF  CAE  CAC  119.19  3.000
 JAL  H3   CAF  CAE  119.78  3.000
 JAL  H3   CAF  CAD  119.49  3.000
 JAL  CAE  CAF  CAD  120.74  3.000
 JAL  H5   CAG  H4   104.92  3.000
 JAL  H5   CAG  CAH  108.94  3.000
 JAL  H4   CAG  CAH  109.66  3.000
 JAL  H5   CAG  CAB  108.92  3.000
 JAL  H4   CAG  CAB  109.52  3.000
 JAL  CAH  CAG  CAB  114.45  3.000
 JAL  CAJ  CAH  CAI  118.46  3.000
 JAL  CAJ  CAH  CAG  120.00  3.000
 JAL  CAI  CAH  CAG  121.51  3.000
 JAL  H6   CAI  CAK  119.68  3.000
 JAL  H6   CAI  CAH  119.57  3.000
 JAL  CAK  CAI  CAH  120.75  3.000
 JAL  OAO  CAJ  CAL  122.24  3.000
 JAL  CAL  CAJ  CAH  120.29  3.000
 JAL  OAO  CAJ  CAH  117.47  3.000
 JAL  CLP  CAK  CAM  119.68  3.000
 JAL  CAM  CAK  CAI  120.80  3.000
 JAL  CLP  CAK  CAI  119.52  3.000
 JAL  H7   CAL  CAM  119.33  3.000
 JAL  H7   CAL  CAJ  120.01  3.000
 JAL  CAM  CAL  CAJ  120.66  3.000
 JAL  H8   CAM  CAL  120.04  3.000
 JAL  H8   CAM  CAK  120.92  3.000
 JAL  CAL  CAM  CAK  119.03  3.000
 JAL  H9   OAN  CAD  111.80  3.000
 JAL  H10  OAO  CAJ  110.73  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
 JAL  CONST_01  CAF  CAE  CAC  CAA     0.00   0.0  0
 JAL  CONST_02  CAF  CAD  CAB  CAA     0.00   0.0  0
 JAL  CONST_03  CAE  CAF  CAD  CAB     0.00   0.0  0
 JAL  CONST_04  CAE  CAC  CAA  CAB     0.00   0.0  0
 JAL  CONST_05  CAD  CAF  CAE  CAC     0.00   0.0  0
 JAL  CONST_06  CAD  CAB  CAA  CAC     0.00   0.0  0
 JAL  CONST_07  CAM  CAK  CAI  CAH     0.00   0.0  0
 JAL  CONST_08  CAM  CAL  CAJ  CAH     0.00   0.0  0
 JAL  CONST_09  CAL  CAJ  CAH  CAI     0.00   0.0  0
 JAL  CONST_10  CAL  CAM  CAK  CAI     0.00   0.0  0
 JAL  CONST_11  CAK  CAI  CAH  CAJ     0.00   0.0  0
 JAL  CONST_12  CAK  CAM  CAL  CAJ     0.00   0.0  0
 JAL  CONST_13  OAN  CAD  CAB  CAA   180.00   0.0  0
 JAL  CONST_14  CLQ  CAC  CAA  CAB   180.00   0.0  0
 JAL  CONST_15  CAG  CAB  CAA  CAC   180.00   0.0  0
 JAL  CONST_16  OAN  CAD  CAF  CAE   180.00   0.0  0
 JAL  CONST_17  CLQ  CAC  CAE  CAF   180.00   0.0  0
 JAL  CONST_18  CAG  CAB  CAD  CAF   180.00   0.0  0
 JAL  CONST_19  CAK  CAI  CAH  CAG   180.00   0.0  0
 JAL  CONST_20  CAL  CAJ  CAH  CAG   180.00   0.0  0
 JAL  CONST_21  CLP  CAK  CAI  CAH   180.00   0.0  0
 JAL  CONST_22  OAO  CAJ  CAH  CAI   180.00   0.0  0
 JAL  CONST_23  CLP  CAK  CAM  CAL   180.00   0.0  0
 JAL  CONST_24  OAO  CAJ  CAL  CAM   180.00   0.0  0
 JAL  CONST_25  H2   CAE  CAC  CAA   180.00   0.0  0
 JAL  CONST_26  H3   CAF  CAD  CAB   180.00   0.0  0
 JAL  CONST_27  H3   CAF  CAE  CAC   180.00   0.0  0
 JAL  CONST_28  H2   CAE  CAF  CAD   180.00   0.0  0
 JAL  CONST_29  H1   CAA  CAB  CAD   180.00   0.0  0
 JAL  CONST_30  H1   CAA  CAC  CAE   180.00   0.0  0
 JAL  CONST_31  H7   CAL  CAJ  CAH   180.00   0.0  0
 JAL  CONST_32  H8   CAM  CAK  CAI   180.00   0.0  0
 JAL  CONST_33  H6   CAI  CAH  CAJ   180.00   0.0  0
 JAL  CONST_34  H8   CAM  CAL  CAJ   180.00   0.0  0
 JAL  CONST_35  H7   CAL  CAM  CAK   180.00   0.0  0
 JAL  CONST_36  H6   CAI  CAK  CAM   180.00   0.0  0
 JAL  Var_01    CAH  CAG  CAB  CAA   111.21  30.0  2
 JAL  Var_02    CAI  CAH  CAG  CAB   -23.63  30.0  2
 JAL  Var_03    CAJ  CAH  CAG  CAB   158.17  30.0  2
 JAL  Var_04    CAH  CAG  CAB  CAD   -69.38  30.0  2
 JAL  Var_05    H4   CAG  CAB  CAA  -125.20  30.0  2
 JAL  Var_06    H5   CAG  CAB  CAA   -10.98  30.0  2
 JAL  Var_07    H4   CAG  CAB  CAD    54.22  30.0  2
 JAL  Var_08    H5   CAG  CAB  CAD   168.43  30.0  2
 JAL  Var_09    H4   CAG  CAH  CAI  -147.15  30.0  2
 JAL  Var_10    H5   CAG  CAH  CAI    98.55  30.0  2
 JAL  Var_11    H4   CAG  CAH  CAJ    34.65  30.0  2
 JAL  Var_12    H5   CAG  CAH  CAJ   -79.65  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
 JAL  plan-1  CAA  0.020
 JAL  plan-1  CAB  0.020
 JAL  plan-1  CAC  0.020
 JAL  plan-1  CAD  0.020
 JAL  plan-1  CAE  0.020
 JAL  plan-1  CAF  0.020
 JAL  plan-1  CAG  0.020
 JAL  plan-1  OAN  0.020
 JAL  plan-1  CLQ  0.020
 JAL  plan-1  H1   0.020
 JAL  plan-1  H2   0.020
 JAL  plan-1  H3   0.020
 JAL  plan-2  CAG  0.020
 JAL  plan-2  CAH  0.020
 JAL  plan-2  CAI  0.020
 JAL  plan-2  CAJ  0.020
 JAL  plan-2  CAK  0.020
 JAL  plan-2  CAL  0.020
 JAL  plan-2  CAM  0.020
 JAL  plan-2  OAO  0.020
 JAL  plan-2  CLP  0.020
 JAL  plan-2  H6   0.020
 JAL  plan-2  H7   0.020
 JAL  plan-2  H8   0.020

