# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:59:42 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N[S](C)(=O)=O)c1ccccc1Cl
#
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
 WHP  WHP  N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide  ligand  26  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WHP
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
 WHP  C4   C   CR16  0  -0.319  -11.0954  4.8893  -5.8130
 WHP  C5   C   CR16  0  -0.228  -12.0920  3.9261  -5.7900
 WHP  C6   C   CR16  0  -0.279  -11.7875  2.6088  -6.1015
 WHP  C7   C   CR16  0  -0.196  -10.4901  2.2679  -6.4492
 WHP  C8   C   CR6   0  -0.126   -9.5084  3.2483  -6.4724
 WHP  N    N   NC1   0  -0.762   -8.9443  6.6650  -5.1711
 WHP  C    C   CH3   0  -0.669   -8.7581  6.3445  -7.5607
 WHP  O    O   OS    0  -0.671   -7.6544  7.3675  -3.1048
 WHP  C1   C   CH1   0  -0.130   -8.7215  5.6515  -6.2022
 WHP  C2   C   CH3   0  -0.785  -10.1022  6.5261  -2.7368
 WHP  C3   C   CR6   0   0.221   -9.7791  4.5724  -6.1414
 WHP  O1   O   OS    0  -0.662   -8.1563  4.9387  -3.5138
 WHP  CL   CL  CL    0  -0.132   -7.9065  2.7692  -6.9544
 WHP  H8   H   HCR6  0   0.269  -11.3391  5.9153  -5.5683
 WHP  H9   H   HCR6  0   0.263  -13.1039  4.2060  -5.5288
 WHP  H10  H   HCR6  0   0.268  -12.5536  1.8457  -6.0816
 WHP  H11  H   HCR6  0   0.279  -10.2400  1.2461  -6.7000
 WHP  H4   H   HNC1  0   0.420   -8.6674  7.6033  -5.4352
 WHP  H    H   HCH3  0   0.253   -8.5990  5.6129  -8.3519
 WHP  H2   H   HCH3  0   0.242   -9.7213  6.8266  -7.7300
 WHP  H1   H   HCH3  0   0.251   -7.9714  7.0964  -7.6376
 WHP  H3   H   HCH1  0   0.264   -7.7357  5.1982  -6.0845
 WHP  H6   H   HCH3  0   0.300   -9.9218  6.3429  -1.6788
 WHP  H5   H   HCH3  0   0.293  -10.4680  7.5395  -2.8835
 WHP  H7   H   HCH3  0   0.286  -10.8211  5.8077  -3.1228
 WHP  S    S   S     0   1.351   -8.5603  6.3357  -3.5934

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
 WHP  C   C1   single    1.526  0.020  1.526
 WHP  N   C1   single    1.463  0.020  1.463
 WHP  S   N    single    1.657  0.020  1.657
 WHP  O   S    double    1.457  0.020  1.457
 WHP  O1  S    double    1.456  0.020  1.456
 WHP  C2  S    single    1.774  0.020  1.774
 WHP  C1  C3   single    1.512  0.020  1.512
 WHP  C3  C4   aromatic  1.393  0.020  1.393
 WHP  C4  C5   aromatic  1.386  0.020  1.386
 WHP  C5  C6   aromatic  1.387  0.020  1.387
 WHP  C6  C7   aromatic  1.386  0.020  1.386
 WHP  C7  C8   aromatic  1.388  0.020  1.388
 WHP  C3  C8   aromatic  1.392  0.020  1.392
 WHP  C8  CL   single    1.740  0.020  1.740
 WHP  C4  H8   single    0.930  0.020  1.080
 WHP  C5  H9   single    0.930  0.020  1.080
 WHP  C6  H10  single    0.930  0.020  1.080
 WHP  C7  H11  single    0.930  0.020  1.080
 WHP  N   H4   single    0.890  0.020  1.040
 WHP  C   H    single    0.970  0.020  1.090
 WHP  C   H2   single    0.970  0.020  1.090
 WHP  C   H1   single    0.970  0.020  1.090
 WHP  C1  H3   single    0.970  0.020  1.090
 WHP  C2  H6   single    0.970  0.020  1.090
 WHP  C2  H5   single    0.970  0.020  1.090
 WHP  C2  H7   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
 WHP  H8   C4  C3  118.79  3.000
 WHP  H8   C4  C5  119.53  3.000
 WHP  C3   C4  C5  121.68  3.000
 WHP  H9   C5  C6  120.34  3.000
 WHP  H9   C5  C4  119.78  3.000
 WHP  C6   C5  C4  119.88  3.000
 WHP  H10  C6  C7  119.62  3.000
 WHP  H10  C6  C5  120.68  3.000
 WHP  C7   C6  C5  119.69  3.000
 WHP  H11  C7  C8  120.00  3.000
 WHP  H11  C7  C6  120.47  3.000
 WHP  C8   C7  C6  119.52  3.000
 WHP  CL   C8  C3  120.46  3.000
 WHP  CL   C8  C7  117.48  3.000
 WHP  C3   C8  C7  122.05  3.000
 WHP  H4   N   S   111.65  3.000
 WHP  H4   N   C1  114.60  3.000
 WHP  S    N   C1  119.88  3.000
 WHP  H1   C   H2  108.75  3.000
 WHP  H1   C   H   107.85  3.000
 WHP  H2   C   H   108.25  3.000
 WHP  H1   C   C1  111.01  3.000
 WHP  H2   C   C1  111.12  3.000
 WHP  H    C   C1  109.77  3.000
 WHP  H3   C1  C3  109.33  3.000
 WHP  H3   C1  C   107.84  3.000
 WHP  C3   C1  C   110.07  3.000
 WHP  H3   C1  N   110.45  3.000
 WHP  C3   C1  N   111.07  3.000
 WHP  C    C1  N   108.02  3.000
 WHP  H7   C2  H5  110.21  3.000
 WHP  H7   C2  H6  110.08  3.000
 WHP  H5   C2  H6  110.10  3.000
 WHP  H7   C2  S   109.41  3.000
 WHP  H5   C2  S   109.11  3.000
 WHP  H6   C2  S   107.89  3.000
 WHP  C1   C3  C8  122.24  3.000
 WHP  C8   C3  C4  117.15  3.000
 WHP  C1   C3  C4  120.53  3.000
 WHP  O1   S   C2  108.52  3.000
 WHP  C2   S   O   107.60  3.000
 WHP  O1   S   O   119.23  3.000
 WHP  C2   S   N   103.71  3.000
 WHP  O1   S   N   107.88  3.000
 WHP  O    S   N   108.82  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
 WHP  CONST_01  C7   C8  C3  C4     0.00   0.0  0
 WHP  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 WHP  CONST_03  C8   C3  C4  C5     0.00   0.0  0
 WHP  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 WHP  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 WHP  CONST_06  C3   C8  C7  C6     0.00   0.0  0
 WHP  CONST_07  CL   C8  C3  C4   180.00   0.0  0
 WHP  CONST_08  C1   C3  C4  C5   180.00   0.0  0
 WHP  CONST_09  CL   C8  C7  C6   180.00   0.0  0
 WHP  CONST_10  C1   C3  C8  C7   180.00   0.0  0
 WHP  CONST_11  H10  C6  C5  C4   180.00   0.0  0
 WHP  CONST_12  H11  C7  C6  C5   180.00   0.0  0
 WHP  CONST_13  H8   C4  C5  C6   180.00   0.0  0
 WHP  CONST_14  H9   C5  C6  C7   180.00   0.0  0
 WHP  Var_01    C1   N   S   O    125.06  30.0  3
 WHP  Var_02    H6   C2  S   N   -178.86  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
 WHP  chir_01  C1  C  N  C3  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
 WHP  plan-1  C4   0.020
 WHP  plan-1  C5   0.020
 WHP  plan-1  C6   0.020
 WHP  plan-1  C7   0.020
 WHP  plan-1  C8   0.020
 WHP  plan-1  C1   0.020
 WHP  plan-1  C3   0.020
 WHP  plan-1  CL   0.020
 WHP  plan-1  H8   0.020
 WHP  plan-1  H9   0.020
 WHP  plan-1  H10  0.020
 WHP  plan-1  H11  0.020

