# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 21:26:48 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cc(Cl)cc(CCl)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
 8GB  8GB  1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone  ligand  21  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8GB
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
 8GB  C4   C   CR6   0  -0.040  -0.8358   1.5958  -0.2761
 8GB  C5   C   CR16  0  -0.228   0.5260   1.4571  -0.5216
 8GB  C6   C   CR6   0   0.020   1.1201   0.2096  -0.5122
 8GB  C7   C   CR6   0   0.375   0.3384  -0.9251  -0.2389
 8GB  C8   C   CH2   0  -0.533   2.5789   0.0681  -0.7771
 8GB  CL1  CL  CL    0  -0.123  -1.5503   3.1739  -0.3034
 8GB  C3   C   CR16  0  -0.251  -1.6136   0.4931  -0.0119
 8GB  CL   CL  CL    0  -0.165   3.4777  -0.2691   0.7569
 8GB  O1   O   OH1   0  -0.606   0.9469  -2.1013  -0.2317
 8GB  C2   C   CR6   0  -0.172  -1.0410  -0.7827   0.0113
 8GB  C1   C   C     0   0.442  -1.8572  -1.9761   0.2945
 8GB  O    O   O     0  -0.448  -1.3379  -3.0875   0.3063
 8GB  C    C   CH3   0  -0.799  -3.3223  -1.8198   0.5629
 8GB  H4   H   HCR6  0   0.293   1.1291   2.3324  -0.7270
 8GB  H6   H   HCH2  0   0.307   2.8045  -0.7517  -1.4543
 8GB  H7   H   HCH2  0   0.308   2.9949   0.9853  -1.1850
 8GB  H3   H   HCR6  0   0.298  -2.6701   0.6202   0.1763
 8GB  H5   H   HOH1  0   0.484   0.2652  -2.7880  -0.0380
 8GB  H1   H   HCH3  0   0.277  -3.4995  -1.1367   1.3940
 8GB  H    H   HCH3  0   0.280  -3.8297  -1.4062  -0.3103
 8GB  H2   H   HCH3  0   0.281  -3.7640  -2.7843   0.7999

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
 8GB  C8   CL  single    1.810  0.020  1.810
 8GB  C8   C6  single    1.489  0.020  1.489
 8GB  C5   C6  aromatic  1.382  0.020  1.382
 8GB  C5   C4  aromatic  1.391  0.020  1.391
 8GB  CL1  C4  single    1.733  0.020  1.733
 8GB  C6   C7  aromatic  1.405  0.020  1.405
 8GB  C4   C3  aromatic  1.375  0.020  1.375
 8GB  C7   O1  single    1.324  0.020  1.324
 8GB  C7   C2  aromatic  1.409  0.020  1.409
 8GB  C3   C2  aromatic  1.399  0.020  1.399
 8GB  C2   C1  single    1.473  0.020  1.473
 8GB  C1   O   double    1.227  0.020  1.227
 8GB  C1   C   single    1.498  0.020  1.498
 8GB  C5   H4  single    0.930  0.020  1.080
 8GB  C8   H6  single    0.970  0.020  1.090
 8GB  C8   H7  single    0.970  0.020  1.090
 8GB  C3   H3  single    0.930  0.020  1.080
 8GB  O1   H5  single    0.850  0.020  0.980
 8GB  C    H1  single    0.970  0.020  1.090
 8GB  C    H   single    0.970  0.020  1.090
 8GB  C    H2  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
 8GB  C3   C4  CL1  120.02  3.000
 8GB  C3   C4  C5   120.51  3.000
 8GB  CL1  C4  C5   119.47  3.000
 8GB  H4   C5  C6   119.45  3.000
 8GB  H4   C5  C4   119.89  3.000
 8GB  C6   C5  C4   120.66  3.000
 8GB  C8   C6  C7   120.19  3.000
 8GB  C7   C6  C5   119.42  3.000
 8GB  C8   C6  C5   120.38  3.000
 8GB  C2   C7  O1   122.59  3.000
 8GB  C2   C7  C6   119.85  3.000
 8GB  O1   C7  C6   117.56  3.000
 8GB  H7   C8  H6   108.86  3.000
 8GB  H7   C8  CL   106.58  3.000
 8GB  H6   C8  CL   106.53  3.000
 8GB  H7   C8  C6   111.19  3.000
 8GB  H6   C8  C6   112.70  3.000
 8GB  CL   C8  C6   110.70  3.000
 8GB  H3   C3  C2   120.31  3.000
 8GB  H3   C3  C4   119.48  3.000
 8GB  C2   C3  C4   120.21  3.000
 8GB  H5   O1  C7   107.56  3.000
 8GB  C1   C2  C3   121.02  3.000
 8GB  C1   C2  C7   119.64  3.000
 8GB  C3   C2  C7   119.34  3.000
 8GB  C    C1  O    120.46  3.000
 8GB  C    C1  C2   119.47  3.000
 8GB  O    C1  C2   120.08  3.000
 8GB  H2   C   H    108.77  3.000
 8GB  H2   C   H1   108.89  3.000
 8GB  H    C   H1   107.27  3.000
 8GB  H2   C   C1   110.12  3.000
 8GB  H    C   C1   110.54  3.000
 8GB  H1   C   C1   111.16  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
 8GB  CONST_01  C7   C6  C5  C4     0.00   0.0  0
 8GB  CONST_02  C7   C2  C3  C4     0.00   0.0  0
 8GB  CONST_03  C2   C7  C6  C5     0.00   0.0  0
 8GB  CONST_04  C2   C3  C4  C5     0.00   0.0  0
 8GB  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 8GB  CONST_06  C3   C2  C7  C6     0.00   0.0  0
 8GB  CONST_07  C8   C6  C5  C4   180.00   0.0  0
 8GB  CONST_08  C1   C2  C3  C4   180.00   0.0  0
 8GB  CONST_09  O1   C7  C6  C5   180.00   0.0  0
 8GB  CONST_10  CL1  C4  C5  C6   180.00   0.0  0
 8GB  CONST_11  C1   C2  C7  C6   180.00   0.0  0
 8GB  CONST_12  C2   C7  C6  C8   180.00   0.0  0
 8GB  CONST_13  C2   C3  C4  CL1  180.00   0.0  0
 8GB  CONST_14  O1   C7  C2  C3   180.00   0.0  0
 8GB  CONST_15  H3   C3  C4  C5   180.00   0.0  0
 8GB  CONST_16  H4   C5  C6  C7   180.00   0.0  0
 8GB  Var_01    CL   C8  C6  C5   105.00  30.0  3
 8GB  Var_02    O    C1  C2  C7    -0.31  30.0  2
 8GB  Var_03    H1   C   C1  C2   -56.46  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
 8GB  plan-1  C4   0.020
 8GB  plan-1  C5   0.020
 8GB  plan-1  C6   0.020
 8GB  plan-1  C7   0.020
 8GB  plan-1  C8   0.020
 8GB  plan-1  CL1  0.020
 8GB  plan-1  C3   0.020
 8GB  plan-1  O1   0.020
 8GB  plan-1  C2   0.020
 8GB  plan-1  C1   0.020
 8GB  plan-1  H4   0.020
 8GB  plan-1  H3   0.020
 8GB  plan-2  C2   0.020
 8GB  plan-2  C1   0.020
 8GB  plan-2  O    0.020
 8GB  plan-2  C    0.020

