# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 02:51:04 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS
#
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
 T5W  T5W  2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide  ligand  33  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T5W
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
 T5W  C4   C   CR6   0  -0.025  18.9685  21.6665   2.3594
 T5W  C5   C   CR16  0  -0.211  19.5216  20.3946   2.3053
 T5W  C6   C   CR6   0  -0.034  18.8156  19.4353   1.6047
 T5W  C3   C   CR16  0  -0.308  17.7740  21.9784   1.7433
 T5W  C2   C   CR6   0   0.386  17.0851  20.9867   1.0403
 T5W  C1   C   CT    0   0.052  15.1032  20.5551  -0.3277
 T5W  C    C   CH3   0  -0.661  14.3908  19.5346   0.5484
 T5W  O1   O   O     0  -0.465  15.6908  18.7275  -1.7860
 T5W  N    N   NH1   0  -0.618  16.7800  20.6830  -2.0944
 T5W  O    O   O2    0  -0.486  15.9546  21.4080   0.4484
 T5W  C10  C   CH2   0  -0.288  17.6885  20.2043  -3.1106
 T5W  C11  C   CH2   0  -0.566  19.0140  19.7172  -2.5422
 T5W  C7   C   CR16  0  -0.315  17.6069  19.6964   0.9757
 T5W  C8   C   CH3   0  -0.658  14.0774  21.5017  -0.9475
 T5W  C9   C   C     0   0.535  15.8970  19.8876  -1.4703
 T5W  S    S   S2    0  -0.239  20.0361  21.0345  -1.8129
 T5W  CL   CL  CL    0  -0.107  19.8118  22.9053   3.2205
 T5W  CL1  CL  CL    0  -0.105  19.4674  17.8377   1.4901
 T5W  H1   H   HCR6  0   0.299  20.4625  20.1663   2.7849
 T5W  H2   H   HCR6  0   0.294  17.3696  22.9806   1.7901
 T5W  H3   H   HCH3  0   0.248  13.8726  20.0557   1.3535
 T5W  H4   H   HCH3  0   0.251  13.6433  19.0004  -0.0346
 T5W  H5   H   HCH3  0   0.251  15.0510  18.7936   0.9947
 T5W  H6   H   HNH1  0   0.407  16.8960  21.6345  -1.7820
 T5W  H7   H   HCH2  0   0.263  17.8627  21.0097  -3.8237
 T5W  H8   H   HCH2  0   0.262  17.2134  19.3877  -3.6543
 T5W  H9   H   HCH2  0   0.278  18.8615  18.9265  -1.8073
 T5W  H10  H   HCH2  0   0.289  19.6200  19.3018  -3.3481
 T5W  H11  H   HCR6  0   0.307  17.1168  18.8898   0.4526
 T5W  H12  H   HCH3  0   0.255  13.4775  21.9702  -0.1669
 T5W  H13  H   HCH3  0   0.251  14.5508  22.2858  -1.5379
 T5W  H14  H   HCH3  0   0.249  13.4053  20.9450  -1.5998
 T5W  H15  H   HSH1  0   0.210  19.2857  21.2804  -0.7321

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
 T5W  C10  C11  single    1.522  0.020  1.522
 T5W  C10  N    single    1.445  0.020  1.445
 T5W  C11  S    single    1.820  0.020  1.820
 T5W  N    C9   single    1.342  0.020  1.342
 T5W  O1   C9   double    1.220  0.020  1.220
 T5W  C9   C1   single    1.543  0.020  1.543
 T5W  C8   C1   single    1.527  0.020  1.527
 T5W  C1   O    single    1.433  0.020  1.433
 T5W  C1   C    single    1.522  0.020  1.522
 T5W  O    C2   single    1.344  0.020  1.344
 T5W  C7   C2   aromatic  1.393  0.020  1.393
 T5W  C7   C6   aromatic  1.387  0.020  1.387
 T5W  C2   C3   aromatic  1.397  0.020  1.397
 T5W  CL1  C6   single    1.729  0.020  1.729
 T5W  C6   C5   aromatic  1.382  0.020  1.382
 T5W  C3   C4   aromatic  1.380  0.020  1.380
 T5W  C5   C4   aromatic  1.388  0.020  1.388
 T5W  C4   CL   single    1.728  0.020  1.728
 T5W  C5   H1   single    0.930  0.020  1.080
 T5W  C3   H2   single    0.930  0.020  1.080
 T5W  C    H3   single    0.970  0.020  1.090
 T5W  C    H4   single    0.970  0.020  1.090
 T5W  C    H5   single    0.970  0.020  1.090
 T5W  N    H6   single    0.860  0.020  1.020
 T5W  C10  H7   single    0.970  0.020  1.090
 T5W  C10  H8   single    0.970  0.020  1.090
 T5W  C11  H9   single    0.970  0.020  1.090
 T5W  C11  H10  single    0.970  0.020  1.090
 T5W  C7   H11  single    0.930  0.020  1.080
 T5W  C8   H12  single    0.970  0.020  1.090
 T5W  C8   H13  single    0.970  0.020  1.090
 T5W  C8   H14  single    0.970  0.020  1.090
 T5W  S    H15  single    1.200  0.020  1.300

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
 T5W  CL   C4   C3   118.87  3.000
 T5W  CL   C4   C5   118.80  3.000
 T5W  C3   C4   C5   122.33  3.000
 T5W  H1   C5   C6   121.55  3.000
 T5W  H1   C5   C4   121.56  3.000
 T5W  C6   C5   C4   116.89  3.000
 T5W  CL1  C6   C7   118.18  3.000
 T5W  CL1  C6   C5   118.84  3.000
 T5W  C7   C6   C5   122.98  3.000
 T5W  H2   C3   C2   119.67  3.000
 T5W  H2   C3   C4   120.92  3.000
 T5W  C2   C3   C4   119.41  3.000
 T5W  C7   C2   O    125.80  3.000
 T5W  C7   C2   C3   119.73  3.000
 T5W  O    C2   C3   114.45  3.000
 T5W  C9   C1   C8   108.25  3.000
 T5W  C8   C1   O    104.47  3.000
 T5W  C9   C1   O    110.65  3.000
 T5W  O    C1   C    111.43  3.000
 T5W  C8   C1   C    109.56  3.000
 T5W  C9   C1   C    112.14  3.000
 T5W  H5   C    H4   107.60  3.000
 T5W  H5   C    H3   108.12  3.000
 T5W  H4   C    H3   107.69  3.000
 T5W  H5   C    C1   114.12  3.000
 T5W  H4   C    C1   110.01  3.000
 T5W  H3   C    C1   109.09  3.000
 T5W  H6   N    C9   119.39  3.000
 T5W  H6   N    C10  117.28  3.000
 T5W  C9   N    C10  122.98  3.000
 T5W  C1   O    C2   123.48  3.000
 T5W  H8   C10  H7   107.28  3.000
 T5W  H8   C10  C11  109.03  3.000
 T5W  H7   C10  C11  109.98  3.000
 T5W  H8   C10  N    108.97  3.000
 T5W  H7   C10  N    108.42  3.000
 T5W  C11  C10  N    113.01  3.000
 T5W  H10  C11  H9   107.43  3.000
 T5W  H10  C11  S    105.06  3.000
 T5W  H9   C11  S    109.48  3.000
 T5W  H10  C11  C10  109.26  3.000
 T5W  H9   C11  C10  111.22  3.000
 T5W  S    C11  C10  114.02  3.000
 T5W  H11  C7   C2   123.00  3.000
 T5W  H11  C7   C6   118.35  3.000
 T5W  C2   C7   C6   118.66  3.000
 T5W  H14  C8   H13  108.13  3.000
 T5W  H14  C8   H12  107.98  3.000
 T5W  H13  C8   H12  108.52  3.000
 T5W  H14  C8   C1   109.92  3.000
 T5W  H13  C8   C1   111.96  3.000
 T5W  H12  C8   C1   110.21  3.000
 T5W  N    C9   O1   123.67  3.000
 T5W  O1   C9   C1   121.07  3.000
 T5W  N    C9   C1   115.24  3.000
 T5W  H15  S    C11   98.14  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
 T5W  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 T5W  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 T5W  CONST_03  C2   C7   C6   C5      0.00   0.0  0
 T5W  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 T5W  CONST_05  C3   C2   C7   C6      0.00   0.0  0
 T5W  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 T5W  CONST_07  O    C2   C3   C4    180.00   0.0  0
 T5W  CONST_08  CL1  C6   C5   C4    180.00   0.0  0
 T5W  CONST_09  O    C2   C7   C6    180.00   0.0  0
 T5W  CONST_10  CL   C4   C5   C6    180.00   0.0  0
 T5W  CONST_11  CL1  C6   C7   C2    180.00   0.0  0
 T5W  CONST_12  CL   C4   C3   C2    180.00   0.0  0
 T5W  CONST_13  H11  C7   C6   C5    180.00   0.0  0
 T5W  CONST_14  H2   C3   C4   C5    180.00   0.0  0
 T5W  CONST_15  H1   C5   C4   C3    180.00   0.0  0
 T5W  CONST_16  C10  N    C9   C1    180.00   0.0  0
 T5W  CONST_17  C10  N    C9   O1      0.00   0.0  0
 T5W  CONST_18  H6   N    C9   C1      0.00   0.0  0
 T5W  Var_01    C7   C2   O    C1      1.19  30.0  2
 T5W  Var_02    C9   C1   O    C2    -55.96  30.0  3
 T5W  Var_03    N    C9   C1   C    -165.77  30.0  1
 T5W  Var_04    S    C11  C10  N     -67.06  30.0  3
 T5W  Var_05    C9   N    C10  C11   -89.76  30.0  3
 T5W  Var_06    H12  C8   C1   C      55.79  30.0  3
 T5W  Var_07    H3   C    C1   O      53.64  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
 T5W  plan-1  C4   0.020
 T5W  plan-1  C5   0.020
 T5W  plan-1  C6   0.020
 T5W  plan-1  C3   0.020
 T5W  plan-1  C2   0.020
 T5W  plan-1  O    0.020
 T5W  plan-1  C7   0.020
 T5W  plan-1  CL   0.020
 T5W  plan-1  CL1  0.020
 T5W  plan-1  H1   0.020
 T5W  plan-1  H2   0.020
 T5W  plan-1  H11  0.020
 T5W  plan-2  C1   0.020
 T5W  plan-2  O1   0.020
 T5W  plan-2  N    0.020
 T5W  plan-2  C10  0.020
 T5W  plan-2  C9   0.020
 T5W  plan-2  H6   0.020

