# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 19:45:52 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
#
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
 6WT  6WT  1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene  ligand  28  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6WT
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
 6WT  C01  C   CR16  0  -0.274   1.3278   0.7891   0.7777
 6WT  C02  C   CR16  0  -0.172   2.4666   1.5177   1.0793
 6WT  C03  C   CR6   0  -0.049   3.5151   1.5455   0.1730
 6WT  CL1  CL  CL    0  -0.117   4.9375   2.4587   0.5400
 6WT  C04  C   CR16  0  -0.175   3.4319   0.8620  -1.0282
 6WT  C05  C   CR16  0  -0.292   2.2867   0.1346  -1.3118
 6WT  C06  C   CR6   0   0.199   1.2243   0.0802  -0.4155
 6WT  C07  C   CH1   0  -0.396  -0.0128  -0.7200  -0.7684
 6WT  C08  C   CT    0  -0.192   0.0363  -2.1579  -0.2115
 6WT  CL5  CL  CL    0   0.013   0.2873  -2.2329   1.5397
 6WT  CL3  CL  CL    0   0.021  -1.4627  -3.0095  -0.6146
 6WT  CL4  CL  CL    0   0.017   1.3853  -3.0280  -0.9727
 6WT  C09  C   CR6   0   0.180  -1.2881   0.0536  -0.4984
 6WT  C10  C   CR16  0  -0.273  -1.7650   0.8500  -1.5360
 6WT  C11  C   CR16  0  -0.177  -2.8887   1.6435  -1.3878
 6WT  C12  C   CR6   0  -0.041  -3.5599   1.6412  -0.1762
 6WT  CL2  CL  CL    0  -0.109  -4.9682   2.6199   0.0276
 6WT  C13  C   CR16  0  -0.172  -3.1103   0.8566   0.8722
 6WT  C14  C   CR16  0  -0.302  -1.9803   0.0699   0.7086
 6WT  H1   H   HCR6  0   0.253   0.5133   0.7993   1.4883
 6WT  H2   H   HCR6  0   0.261   2.5288   2.0639   2.0100
 6WT  H3   H   HCR6  0   0.261   4.2443   0.8964  -1.7400
 6WT  H4   H   HCR6  0   0.241   2.2314  -0.3911  -2.2563
 6WT  H5   H   HCH1  0   0.300   0.0101  -0.8837  -1.8500
 6WT  H6   H   HCR6  0   0.239  -1.2495   0.8589  -2.4883
 6WT  H7   H   HCR6  0   0.256  -3.2374   2.2524  -2.2100
 6WT  H8   H   HCR6  0   0.254  -3.6367   0.8546   1.8165
 6WT  H9   H   HCR6  0   0.247  -1.6611  -0.5328   1.5462

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
 6WT  CL4  C08  single    1.777  0.020  1.777
 6WT  CL2  C12  single    1.727  0.020  1.727
 6WT  CL3  C08  single    1.771  0.020  1.771
 6WT  C11  C12  aromatic  1.385  0.020  1.385
 6WT  C11  C10  aromatic  1.384  0.020  1.384
 6WT  C12  C13  aromatic  1.385  0.020  1.385
 6WT  C10  C09  aromatic  1.392  0.020  1.392
 6WT  C08  CL5  single    1.771  0.020  1.771
 6WT  C08  C07  single    1.543  0.020  1.543
 6WT  C13  C14  aromatic  1.387  0.020  1.387
 6WT  C09  C14  aromatic  1.391  0.020  1.391
 6WT  C09  C07  single    1.516  0.020  1.516
 6WT  C07  C06  single    1.515  0.020  1.515
 6WT  C01  C06  aromatic  1.392  0.020  1.392
 6WT  C01  C02  aromatic  1.385  0.020  1.385
 6WT  C06  C05  aromatic  1.391  0.020  1.391
 6WT  C02  C03  aromatic  1.386  0.020  1.386
 6WT  C05  C04  aromatic  1.386  0.020  1.386
 6WT  C03  C04  aromatic  1.385  0.020  1.385
 6WT  C03  CL1  single    1.730  0.020  1.730
 6WT  C01  H1   single    0.930  0.020  1.080
 6WT  C02  H2   single    0.930  0.020  1.080
 6WT  C04  H3   single    0.930  0.020  1.080
 6WT  C05  H4   single    0.930  0.020  1.080
 6WT  C07  H5   single    0.970  0.020  1.090
 6WT  C10  H6   single    0.930  0.020  1.080
 6WT  C11  H7   single    0.930  0.020  1.080
 6WT  C13  H8   single    0.930  0.020  1.080
 6WT  C14  H9   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
 6WT  H1   C01  C06  120.82  3.000
 6WT  H1   C01  C02  118.12  3.000
 6WT  C06  C01  C02  121.05  3.000
 6WT  H2   C02  C03  120.61  3.000
 6WT  H2   C02  C01  120.04  3.000
 6WT  C03  C02  C01  119.35  3.000
 6WT  C04  C03  CL1  119.61  3.000
 6WT  CL1  C03  C02  119.60  3.000
 6WT  C04  C03  C02  120.79  3.000
 6WT  H3   C04  C05  120.20  3.000
 6WT  H3   C04  C03  120.71  3.000
 6WT  C05  C04  C03  119.09  3.000
 6WT  H4   C05  C06  120.28  3.000
 6WT  H4   C05  C04  118.41  3.000
 6WT  C06  C05  C04  121.31  3.000
 6WT  C07  C06  C05  119.61  3.000
 6WT  C05  C06  C01  118.41  3.000
 6WT  C07  C06  C01  121.97  3.000
 6WT  H5   C07  C09  105.67  3.000
 6WT  H5   C07  C08  102.51  3.000
 6WT  C09  C07  C08  115.98  3.000
 6WT  H5   C07  C06  106.99  3.000
 6WT  C09  C07  C06  112.08  3.000
 6WT  C08  C07  C06  112.47  3.000
 6WT  CL4  C08  CL3  108.05  3.000
 6WT  CL3  C08  CL5  108.95  3.000
 6WT  CL4  C08  CL5  107.18  3.000
 6WT  CL5  C08  C07  113.64  3.000
 6WT  CL3  C08  C07  109.83  3.000
 6WT  CL4  C08  C07  109.02  3.000
 6WT  C14  C09  C10  117.99  3.000
 6WT  C14  C09  C07  125.39  3.000
 6WT  C10  C09  C07  116.58  3.000
 6WT  H6   C10  C11  118.43  3.000
 6WT  H6   C10  C09  119.81  3.000
 6WT  C11  C10  C09  121.77  3.000
 6WT  H7   C11  C12  120.67  3.000
 6WT  H7   C11  C10  120.24  3.000
 6WT  C12  C11  C10  119.10  3.000
 6WT  C13  C12  CL2  119.78  3.000
 6WT  C13  C12  C11  120.39  3.000
 6WT  CL2  C12  C11  119.83  3.000
 6WT  H8   C13  C14  119.93  3.000
 6WT  H8   C13  C12  120.28  3.000
 6WT  C14  C13  C12  119.79  3.000
 6WT  H9   C14  C13  117.77  3.000
 6WT  H9   C14  C09  121.27  3.000
 6WT  C13  C14  C09  120.96  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
 6WT  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 6WT  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 6WT  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 6WT  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 6WT  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 6WT  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 6WT  CONST_07  C12  C11  C10  C09    0.00   0.0  0
 6WT  CONST_08  C12  C13  C14  C09    0.00   0.0  0
 6WT  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 6WT  CONST_10  C13  C14  C09  C10    0.00   0.0  0
 6WT  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 6WT  CONST_12  C14  C09  C10  C11    0.00   0.0  0
 6WT  CONST_13  CL1  C03  C02  C01  180.00   0.0  0
 6WT  CONST_14  C07  C06  C01  C02  180.00   0.0  0
 6WT  CONST_15  C05  C04  C03  CL1  180.00   0.0  0
 6WT  CONST_16  C07  C06  C05  C04  180.00   0.0  0
 6WT  CONST_17  C11  C10  C09  C07  180.00   0.0  0
 6WT  CONST_18  C13  C14  C09  C07  180.00   0.0  0
 6WT  CONST_19  CL2  C12  C11  C10  180.00   0.0  0
 6WT  CONST_20  C14  C13  C12  CL2  180.00   0.0  0
 6WT  CONST_21  H4   C05  C06  C01  180.00   0.0  0
 6WT  CONST_22  H3   C04  C03  C02  180.00   0.0  0
 6WT  CONST_23  H1   C01  C02  C03  180.00   0.0  0
 6WT  CONST_24  H2   C02  C03  C04  180.00   0.0  0
 6WT  CONST_25  H7   C11  C10  C09  180.00   0.0  0
 6WT  CONST_26  H8   C13  C14  C09  180.00   0.0  0
 6WT  CONST_27  H9   C14  C09  C10  180.00   0.0  0
 6WT  CONST_28  H6   C10  C11  C12  180.00   0.0  0
 6WT  Var_01    C09  C07  C06  C01   45.69  30.0  2
 6WT  Var_02    C10  C09  C07  C06   88.82  30.0  3
 6WT  Var_03    CL4  C08  C07  C06  -63.76  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
 6WT  plan-1  C01  0.020
 6WT  plan-1  C02  0.020
 6WT  plan-1  C03  0.020
 6WT  plan-1  CL1  0.020
 6WT  plan-1  C04  0.020
 6WT  plan-1  C05  0.020
 6WT  plan-1  C06  0.020
 6WT  plan-1  C07  0.020
 6WT  plan-1  H1   0.020
 6WT  plan-1  H2   0.020
 6WT  plan-1  H3   0.020
 6WT  plan-1  H4   0.020
 6WT  plan-2  C07  0.020
 6WT  plan-2  C09  0.020
 6WT  plan-2  C10  0.020
 6WT  plan-2  C11  0.020
 6WT  plan-2  C12  0.020
 6WT  plan-2  CL2  0.020
 6WT  plan-2  C13  0.020
 6WT  plan-2  C14  0.020
 6WT  plan-2  H6   0.020
 6WT  plan-2  H7   0.020
 6WT  plan-2  H8   0.020
 6WT  plan-2  H9   0.020

