# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 02:20:18 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (2-chloroethyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCCc1ccccc1
#
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
 CEE  CEE  '(2-chloroethyl)benzene   '  ligand  18  9  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CEE
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
 CEE  C1    C   CR6   0   0.108   0.6424  -0.0241   0.3801
 CEE  C2    C   CR16  0  -0.301   1.3336  -1.2186   0.1910
 CEE  C3    C   CR16  0  -0.240   2.6779  -1.2135  -0.1567
 CEE  C4    C   CR16  0  -0.269   3.3496  -0.0092  -0.3240
 CEE  C5    C   CR16  0  -0.240   2.6689   1.1877  -0.1416
 CEE  C6    C   CR16  0  -0.300   1.3250   1.1780   0.2071
 CEE  C1'   C   CH2   0  -0.501  -0.8234  -0.0310   0.7221
 CEE  C2'   C   CH2   0  -0.441  -1.6521   0.0135  -0.5488
 CEE  CL1   CL  CL    0  -0.183  -3.4143   0.0089  -0.1584
 CEE  H2    H   HCR6  0   0.251   0.8180  -2.1622   0.3272
 CEE  H3    H   HCR6  0   0.255   3.2021  -2.1506  -0.2950
 CEE  H4    H   HCR6  0   0.256   4.3988  -0.0043  -0.5898
 CEE  H5    H   HCR6  0   0.255   3.1850   2.1306  -0.2686
 CEE  H6    H   HCR6  0   0.251   0.8027   2.1163   0.3552
 CEE  H1'   H   HCH2  0   0.262  -1.0772  -0.9290   1.2877
 CEE  H1'A  H   HCH2  0   0.262  -1.0712   0.8290   1.3465
 CEE  H2'   H   HCH2  0   0.287  -1.4610   0.9164  -1.1253
 CEE  H2'A  H   HCH2  0   0.287  -1.4694  -0.8531  -1.1811

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
 CEE  C2   C1    aromatic  1.393  0.020  1.393
 CEE  C1   C1'   single    1.505  0.020  1.505
 CEE  C1   C6    aromatic  1.393  0.020  1.393
 CEE  C3   C2    aromatic  1.389  0.020  1.389
 CEE  C2   H2    single    0.930  0.020  1.080
 CEE  C3   C4    aromatic  1.389  0.020  1.389
 CEE  C3   H3    single    0.930  0.020  1.080
 CEE  C4   C5    aromatic  1.389  0.020  1.389
 CEE  C4   H4    single    0.930  0.020  1.080
 CEE  C5   C6    aromatic  1.388  0.020  1.388
 CEE  C5   H5    single    0.930  0.020  1.080
 CEE  C6   H6    single    0.930  0.020  1.080
 CEE  C1'  C2'   single    1.518  0.020  1.518
 CEE  C1'  H1'   single    0.970  0.020  1.090
 CEE  C1'  H1'A  single    0.970  0.020  1.090
 CEE  C2'  CL1   single    1.805  0.020  1.805
 CEE  C2'  H2'   single    0.970  0.020  1.090
 CEE  C2'  H2'A  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
 CEE  C1'   C1   C6   120.62  3.000
 CEE  C6    C1   C2   118.68  3.000
 CEE  C1'   C1   C2   120.67  3.000
 CEE  H2    C2   C3   119.68  3.000
 CEE  H2    C2   C1   119.56  3.000
 CEE  C3    C2   C1   120.75  3.000
 CEE  H3    C3   C4   120.06  3.000
 CEE  H3    C3   C2   119.84  3.000
 CEE  C4    C3   C2   120.10  3.000
 CEE  H4    C4   C5   120.22  3.000
 CEE  H4    C4   C3   120.15  3.000
 CEE  C5    C4   C3   119.63  3.000
 CEE  H5    C5   C6   119.80  3.000
 CEE  H5    C5   C4   120.11  3.000
 CEE  C6    C5   C4   120.09  3.000
 CEE  H6    C6   C5   119.64  3.000
 CEE  H6    C6   C1   119.60  3.000
 CEE  C5    C6   C1   120.76  3.000
 CEE  H1'A  C1'  H1'  107.41  3.000
 CEE  H1'A  C1'  C2'  109.39  3.000
 CEE  H1'   C1'  C2'  109.34  3.000
 CEE  H1'A  C1'  C1   110.33  3.000
 CEE  H1'   C1'  C1   110.37  3.000
 CEE  C2'   C1'  C1   109.95  3.000
 CEE  H2'A  C2'  H2'  108.87  3.000
 CEE  H2'A  C2'  CL1  106.71  3.000
 CEE  H2'   C2'  CL1  106.74  3.000
 CEE  H2'A  C2'  C1'  111.81  3.000
 CEE  H2'   C2'  C1'  111.84  3.000
 CEE  CL1   C2'  C1'  110.60  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
 CEE  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 CEE  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 CEE  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 CEE  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 CEE  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 CEE  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 CEE  CONST_07  C1'  C1   C2   C3   180.00   0.0  0
 CEE  CONST_08  C1'  C1   C6   C5   180.00   0.0  0
 CEE  CONST_09  H3   C3   C2   C1   180.00   0.0  0
 CEE  CONST_10  H5   C5   C6   C1   180.00   0.0  0
 CEE  CONST_11  H6   C6   C1   C2   180.00   0.0  0
 CEE  CONST_12  H4   C4   C3   C2   180.00   0.0  0
 CEE  CONST_13  H2   C2   C3   C4   180.00   0.0  0
 CEE  Var_01    C2'  C1'  C1   C2   -90.59  30.0  2
 CEE  Var_02    CL1  C2'  C1'  C1  -179.90  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
 CEE  plan-1  C1   0.020
 CEE  plan-1  C2   0.020
 CEE  plan-1  C3   0.020
 CEE  plan-1  C4   0.020
 CEE  plan-1  C5   0.020
 CEE  plan-1  C6   0.020
 CEE  plan-1  C1'  0.020
 CEE  plan-1  H2   0.020
 CEE  plan-1  H3   0.020
 CEE  plan-1  H4   0.020
 CEE  plan-1  H5   0.020
 CEE  plan-1  H6   0.020

