# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 23:56:39 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2-chloroethoxy)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCCOc1ccccc1
#
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
 258  258  '(2-chloroethoxy)benzene  '  ligand  19  10  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_258
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
 258  CAE   C   CR16  0  -0.345  -1.6754  -1.1909   0.3161
 258  CAC   C   CR16  0  -0.240  -3.0350  -1.1587   0.0620
 258  CAB   C   CR16  0  -0.281  -3.6595   0.0284  -0.3096
 258  CAD   C   CR16  0  -0.241  -2.8999   1.1814  -0.4215
 258  CAF   C   CR16  0  -0.382  -1.5314   1.1668  -0.1691
 258  CAJ   C   CR6   0   0.386  -0.9146  -0.0254   0.2023
 258  OAI   O   O2    0  -0.468   0.4018  -0.1477   0.4727
 258  CAH   C   CH2   0  -0.173   1.2329   0.9823   0.3286
 258  CAG   C   CH2   0  -0.478   2.6427   0.5783   0.6573
 258  CLAA  CL  CL    0  -0.171   3.2517  -0.6544  -0.4993
 258  HAE   H   HCR6  0   0.262  -1.1913  -2.1155   0.6050
 258  HAC   H   HCR6  0   0.258  -3.6128  -2.0695   0.1537
 258  HAB   H   HCR6  0   0.253  -4.7230   0.0496  -0.5055
 258  HAD   H   HCR6  0   0.259  -3.3680   2.1140  -0.7092
 258  HAF   H   HCR6  0   0.280  -0.9709   2.0872  -0.2654
 258  HAH1  H   HCH2  0   0.243   1.1804   1.3885  -0.6867
 258  HAH2  H   HCH2  0   0.248   0.9437   1.7794   1.0244
 258  HAG1  H   HCH2  0   0.298   3.2973   1.4437   0.5884
 258  HAG2  H   HCH2  0   0.293   2.7188   0.1541   1.6562

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
 258  CAE  CAC   aromatic  1.384  0.020  1.384
 258  CAE  CAJ   aromatic  1.396  0.020  1.396
 258  CAC  CAB   aromatic  1.392  0.020  1.392
 258  CAB  CAD   aromatic  1.385  0.020  1.385
 258  CAD  CAF   aromatic  1.392  0.020  1.392
 258  CAF  CAJ   aromatic  1.393  0.020  1.393
 258  CAJ  OAI   single    1.349  0.020  1.349
 258  OAI  CAH   single    1.410  0.020  1.410
 258  CAH  CAG   single    1.503  0.020  1.503
 258  CAG  CLAA  single    1.797  0.020  1.797
 258  CAE  HAE   single    0.930  0.020  1.080
 258  CAC  HAC   single    0.930  0.020  1.080
 258  CAB  HAB   single    0.930  0.020  1.080
 258  CAD  HAD   single    0.930  0.020  1.080
 258  CAF  HAF   single    0.930  0.020  1.080
 258  CAH  HAH1  single    0.970  0.020  1.090
 258  CAH  HAH2  single    0.970  0.020  1.090
 258  CAG  HAG1  single    0.970  0.020  1.090
 258  CAG  HAG2  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
 258  HAE   CAE  CAJ   119.39  3.000
 258  HAE   CAE  CAC   120.54  3.000
 258  CAJ   CAE  CAC   120.06  3.000
 258  HAC   CAC  CAB   120.05  3.000
 258  HAC   CAC  CAE   119.30  3.000
 258  CAB   CAC  CAE   120.65  3.000
 258  HAB   CAB  CAD   120.54  3.000
 258  HAB   CAB  CAC   120.42  3.000
 258  CAD   CAB  CAC   119.04  3.000
 258  HAD   CAD  CAF   118.85  3.000
 258  HAD   CAD  CAB   120.10  3.000
 258  CAF   CAD  CAB   121.05  3.000
 258  HAF   CAF  CAJ   121.51  3.000
 258  HAF   CAF  CAD   118.96  3.000
 258  CAJ   CAF  CAD   119.53  3.000
 258  OAI   CAJ  CAF   124.26  3.000
 258  OAI   CAJ  CAE   116.07  3.000
 258  CAF   CAJ  CAE   119.66  3.000
 258  CAH   OAI  CAJ   118.81  3.000
 258  HAH2  CAH  HAH1  107.82  3.000
 258  HAH2  CAH  CAG   107.69  3.000
 258  HAH1  CAH  CAG   110.34  3.000
 258  HAH2  CAH  OAI   111.23  3.000
 258  HAH1  CAH  OAI   111.34  3.000
 258  CAG   CAH  OAI   108.36  3.000
 258  HAG2  CAG  HAG1  109.05  3.000
 258  HAG2  CAG  CLAA  107.45  3.000
 258  HAG1  CAG  CLAA  107.54  3.000
 258  HAG2  CAG  CAH   111.79  3.000
 258  HAG1  CAG  CAH   109.69  3.000
 258  CLAA  CAG  CAH   111.19  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
 258  CONST_01  CAD   CAB  CAC  CAE     0.00   0.0  0
 258  CONST_02  CAD   CAF  CAJ  CAE     0.00   0.0  0
 258  CONST_03  CAF   CAJ  CAE  CAC     0.00   0.0  0
 258  CONST_04  CAF   CAD  CAB  CAC     0.00   0.0  0
 258  CONST_05  CAJ   CAE  CAC  CAB     0.00   0.0  0
 258  CONST_06  CAJ   CAF  CAD  CAB     0.00   0.0  0
 258  CONST_07  OAI   CAJ  CAE  CAC   180.00   0.0  0
 258  CONST_08  OAI   CAJ  CAF  CAD   180.00   0.0  0
 258  CONST_09  HAB   CAB  CAC  CAE   180.00   0.0  0
 258  CONST_10  HAF   CAF  CAJ  CAE   180.00   0.0  0
 258  CONST_11  HAD   CAD  CAB  CAC   180.00   0.0  0
 258  CONST_12  HAE   CAE  CAC  CAB   180.00   0.0  0
 258  CONST_13  HAC   CAC  CAB  CAD   180.00   0.0  0
 258  Var_01    CAG   CAH  OAI  CAJ  -178.77  30.0  3
 258  Var_02    CLAA  CAG  CAH  OAI    63.26  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
 258  plan-1  CAE  0.020
 258  plan-1  CAC  0.020
 258  plan-1  CAB  0.020
 258  plan-1  CAD  0.020
 258  plan-1  CAF  0.020
 258  plan-1  CAJ  0.020
 258  plan-1  OAI  0.020
 258  plan-1  HAE  0.020
 258  plan-1  HAC  0.020
 258  plan-1  HAB  0.020
 258  plan-1  HAD  0.020
 258  plan-1  HAF  0.020

