# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:10:22 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(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
 TH8  TH8  2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide  ligand  36  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TH8
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
 TH8  C1    C   CH1   0  -0.429   -5.9891  37.3352  -1.2889
 TH8  CL1   CL  CL    0  -0.056   -7.7495  37.2286  -1.0617
 TH8  CL2   CL  CL    0  -0.053   -5.1969  35.8853  -0.6731
 TH8  C2    C   C     0   0.612   -5.7359  37.4668  -2.7913
 TH8  O2    O   O     0  -0.445   -5.8354  36.5096  -3.5277
 TH8  N2    N   NH1   0  -0.627   -5.4509  38.7199  -3.1648
 TH8  C3    C   CH1   0  -0.184   -5.2942  39.1254  -4.5455
 TH8  C4    C   CH2   0  -0.140   -3.9406  39.7995  -4.7654
 TH8  O4    O   OH1   0  -0.655   -2.8656  38.9543  -4.4494
 TH8  C5    C   CH1   0  -0.018   -6.4641  40.0199  -5.0041
 TH8  O5    O   OH1   0  -0.648   -6.3769  41.3279  -4.5054
 TH8  C6    C   CR6   0   0.109   -7.7850  39.3466  -4.6906
 TH8  C7    C   CR16  0  -0.264   -8.1032  38.1426  -5.3161
 TH8  C8    C   CR16  0  -0.218   -9.2781  37.4757  -5.0220
 TH8  C9    C   CR6   0  -0.217  -10.1492  38.0249  -4.0903
 TH8  O9A   O   OS    0  -0.670  -12.6331  38.1546  -3.2398
 TH8  O9B   O   OS    0  -0.670  -11.9916  36.2909  -4.8017
 TH8  C10   C   CR16  0  -0.208   -9.8638  39.2289  -3.4683
 TH8  C11   C   CR16  0  -0.311   -8.6810  39.8844  -3.7739
 TH8  C12   C   CH3   0  -0.790  -11.2028  36.1605  -2.2933
 TH8  S12   S   S     0   1.215  -11.6479  37.1717  -3.6870
 TH8  H1    H   HCH1  0   0.364   -5.6343  38.1843  -0.7088
 TH8  H2    H   HNH1  0   0.411   -5.3089  39.4135  -2.4456
 TH8  H3    H   HCH1  0   0.283   -5.3266  38.2189  -5.1521
 TH8  H41C  H   HCH2  0   0.220   -3.8979  40.1560  -5.8017
 TH8  H42C  H   HCH2  0   0.228   -3.8479  40.6760  -4.1221
 TH8  H5    H   HCH1  0   0.278   -6.3786  40.1167  -6.0911
 TH8  H4    H   HOH1  0   0.451   -2.8374  38.2383  -5.0914
 TH8  HA    H   HOH1  0   0.450   -6.3577  41.3206  -3.5425
 TH8  H7    H   HCR6  0   0.267   -7.4294  37.7134  -6.0472
 TH8  H11   H   HCR6  0   0.256   -8.4822  40.8301  -3.2892
 TH8  H8    H   HCR6  0   0.283   -9.5071  36.5417  -5.5169
 TH8  H10   H   HCR6  0   0.283  -10.5471  39.6659  -2.7530
 TH8  H121  H   HCH3  0   0.294  -10.4031  35.4796  -2.5758
 TH8  H122  H   HCH3  0   0.289  -10.8896  36.7986  -1.4702
 TH8  H123  H   HCH3  0   0.313  -12.0897  35.5959  -2.0065

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
 TH8  C1   CL1   single    1.778  0.020  1.778
 TH8  C1   CL2   single    1.763  0.020  1.763
 TH8  C1   C2    single    1.529  0.020  1.529
 TH8  C2   O2    double    1.212  0.020  1.212
 TH8  C2   N2    single    1.338  0.020  1.338
 TH8  N2   C3    single    1.448  0.020  1.448
 TH8  C3   C4    single    1.528  0.020  1.528
 TH8  C3   C5    single    1.542  0.020  1.542
 TH8  C4   O4    single    1.403  0.020  1.403
 TH8  C5   O5    single    1.403  0.020  1.403
 TH8  C5   C6    single    1.515  0.020  1.515
 TH8  C6   C7    aromatic  1.394  0.020  1.394
 TH8  C6   C11   aromatic  1.390  0.020  1.390
 TH8  C7   C8    aromatic  1.383  0.020  1.383
 TH8  C8   C9    aromatic  1.389  0.020  1.389
 TH8  C9   C10   aromatic  1.385  0.020  1.385
 TH8  C9   S12   single    1.771  0.020  1.771
 TH8  O9A  S12   double    1.462  0.020  1.462
 TH8  O9B  S12   double    1.462  0.020  1.462
 TH8  C10  C11   aromatic  1.386  0.020  1.386
 TH8  C12  S12   single    1.778  0.020  1.778
 TH8  C1   H1    single    0.970  0.020  1.090
 TH8  N2   H2    single    0.860  0.020  1.020
 TH8  C3   H3    single    0.970  0.020  1.090
 TH8  C4   H41C  single    0.970  0.020  1.090
 TH8  C4   H42C  single    0.970  0.020  1.090
 TH8  C5   H5    single    0.970  0.020  1.090
 TH8  O4   H4    single    0.850  0.020  0.980
 TH8  O5   HA    single    0.850  0.020  0.980
 TH8  C7   H7    single    0.930  0.020  1.080
 TH8  C11  H11   single    0.930  0.020  1.080
 TH8  C8   H8    single    0.930  0.020  1.080
 TH8  C10  H10   single    0.930  0.020  1.080
 TH8  C12  H121  single    0.970  0.020  1.090
 TH8  C12  H122  single    0.970  0.020  1.090
 TH8  C12  H123  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
 TH8  H1    C1   C2    113.75  3.000
 TH8  H1    C1   CL2   108.00  3.000
 TH8  C2    C1   CL2   109.84  3.000
 TH8  H1    C1   CL1   107.55  3.000
 TH8  C2    C1   CL1   107.13  3.000
 TH8  CL2   C1   CL1   110.54  3.000
 TH8  N2    C2   O2    125.98  3.000
 TH8  N2    C2   C1    112.95  3.000
 TH8  O2    C2   C1    121.03  3.000
 TH8  H2    N2   C3    118.16  3.000
 TH8  H2    N2   C2    118.34  3.000
 TH8  C3    N2   C2    123.47  3.000
 TH8  H3    C3   C5    107.09  3.000
 TH8  H3    C3   C4    108.23  3.000
 TH8  C5    C3   C4    111.92  3.000
 TH8  H3    C3   N2    107.12  3.000
 TH8  C5    C3   N2    111.34  3.000
 TH8  C4    C3   N2    110.90  3.000
 TH8  H42C  C4   H41C  107.01  3.000
 TH8  H42C  C4   O4    106.61  3.000
 TH8  H41C  C4   O4    112.25  3.000
 TH8  H42C  C4   C3    110.17  3.000
 TH8  H41C  C4   C3    108.29  3.000
 TH8  O4    C4   C3    112.36  3.000
 TH8  H4    O4   C4    108.69  3.000
 TH8  H5    C5   C6    108.22  3.000
 TH8  H5    C5   O5    105.41  3.000
 TH8  C6    C5   O5    113.27  3.000
 TH8  H5    C5   C3    106.70  3.000
 TH8  C6    C5   C3    110.00  3.000
 TH8  O5    C5   C3    112.83  3.000
 TH8  HA    O5   C5    110.47  3.000
 TH8  C11   C6   C7    118.89  3.000
 TH8  C11   C6   C5    121.76  3.000
 TH8  C7    C6   C5    119.34  3.000
 TH8  H7    C7   C8    118.76  3.000
 TH8  H7    C7   C6    120.23  3.000
 TH8  C8    C7   C6    121.01  3.000
 TH8  H8    C8   C9    121.05  3.000
 TH8  H8    C8   C7    119.94  3.000
 TH8  C9    C8   C7    119.01  3.000
 TH8  S12   C9   C10   119.40  3.000
 TH8  S12   C9   C8    119.54  3.000
 TH8  C10   C9   C8    121.05  3.000
 TH8  H10   C10  C11   119.59  3.000
 TH8  H10   C10  C9    121.21  3.000
 TH8  C11   C10  C9    119.20  3.000
 TH8  H11   C11  C10   118.14  3.000
 TH8  H11   C11  C6    121.03  3.000
 TH8  C10   C11  C6    120.82  3.000
 TH8  H123  C12  H122  109.82  3.000
 TH8  H123  C12  H121  110.02  3.000
 TH8  H122  C12  H121  110.62  3.000
 TH8  H123  C12  S12   107.29  3.000
 TH8  H122  C12  S12   109.37  3.000
 TH8  H121  C12  S12   109.66  3.000
 TH8  C12   S12  O9B   108.29  3.000
 TH8  C12   S12  O9A   108.13  3.000
 TH8  O9B   S12  O9A   118.68  3.000
 TH8  C12   S12  C9    103.92  3.000
 TH8  O9B   S12  C9    108.40  3.000
 TH8  O9A   S12  C9    108.43  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
 TH8  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 TH8  CONST_02  C9    C10  C11  C6      0.00   0.0  0
 TH8  CONST_03  C10   C11  C6   C7      0.00   0.0  0
 TH8  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 TH8  CONST_05  C11   C6   C7   C8      0.00   0.0  0
 TH8  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 TH8  CONST_07  C8    C7   C6   C5    180.00   0.0  0
 TH8  CONST_08  C10   C11  C6   C5    180.00   0.0  0
 TH8  CONST_09  S12   C9   C8   C7    180.00   0.0  0
 TH8  CONST_10  S12   C9   C10  C11   180.00   0.0  0
 TH8  CONST_11  H8    C8   C7   C6    180.00   0.0  0
 TH8  CONST_12  H10   C10  C11  C6    180.00   0.0  0
 TH8  CONST_13  H11   C11  C6   C7    180.00   0.0  0
 TH8  CONST_14  H7    C7   C8   C9    180.00   0.0  0
 TH8  CONST_15  C3    N2   C2   C1    180.00   0.0  0
 TH8  CONST_16  C3    N2   C2   O2      0.00   0.0  0
 TH8  CONST_17  H2    N2   C2   C1      0.00   0.0  0
 TH8  Var_01    O9A   S12  C9   C8   -153.41  30.0  2
 TH8  Var_02    H121  C12  S12  C9    -59.74  30.0  3
 TH8  Var_03    O2    C2   C1   CL1   -75.66  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TH8  chir_01  C3  N2  C4  C5  positiv
 TH8  chir_02  C5  O5  C3  C6  negativ

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
 TH8  plan-1  C5   0.020
 TH8  plan-1  C6   0.020
 TH8  plan-1  C7   0.020
 TH8  plan-1  C8   0.020
 TH8  plan-1  C9   0.020
 TH8  plan-1  C10  0.020
 TH8  plan-1  C11  0.020
 TH8  plan-1  S12  0.020
 TH8  plan-1  H7   0.020
 TH8  plan-1  H11  0.020
 TH8  plan-1  H8   0.020
 TH8  plan-1  H10  0.020
 TH8  plan-2  C1   0.020
 TH8  plan-2  C2   0.020
 TH8  plan-2  O2   0.020
 TH8  plan-2  N2   0.020
 TH8  plan-2  C3   0.020
 TH8  plan-2  H2   0.020

