# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:08:16 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2Cl
#
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
 Q6F  Q6F  N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide  ligand  37  23  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q6F
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
 Q6F  C10  C   CR6   0  -0.029  -1.1471   0.8462   0.3750
 Q6F  C13  C   C     0   0.540   0.0789   1.5254   0.8993
 Q6F  C15  C   CR16  0  -0.291  -1.5145  -0.4442   0.7453
 Q6F  C17  C   CR16  0  -0.251  -2.6623  -1.0247   0.2280
 Q6F  C20  C   CH3   0  -0.794  -5.9801  -1.9891   0.8843
 Q6F  C21  C   CR16  0  -0.151   4.7932   0.4042  -1.1427
 Q6F  C22  C   CR16  0  -0.186   5.4441  -0.8703   0.8013
 Q6F  C09  C   CH2   0  -0.356   2.3776   1.1801   1.7134
 Q6F  C11  C   CR6   0   0.271  -3.4638  -0.3145  -0.6555
 Q6F  C12  C   CR6   0   0.188   3.5180   0.6059   0.9177
 Q6F  C14  C   CR16  0  -0.273  -1.9623   1.5557  -0.5044
 Q6F  C16  C   CR16  0  -0.254  -3.1114   0.9817  -1.0175
 Q6F  C18  C   CR6   0  -0.109   3.7467   0.9456  -0.4140
 Q6F  C19  C   CR16  0  -0.325   4.3863  -0.3102   1.5007
 Q6F  C23  C   CR6   0  -0.063   5.6341  -0.5045  -0.5201
 Q6F  N07  N   NH1   0  -0.638   1.1025   0.7141   1.2174
 Q6F  N08  N   NC1   0  -0.826  -4.6218  -0.9371  -1.1948
 Q6F  O04  O   O     0  -0.483   0.1225   2.7418   1.0066
 Q6F  O05  O   OS    0  -0.668  -7.1002  -1.1241  -1.3422
 Q6F  O06  O   OS    0  -0.653  -6.1480   0.5509   0.2644
 Q6F  S03  S   S     0   1.314  -6.0743  -0.7519  -0.3799
 Q6F  CL1  CL  CL    0  -0.106   2.7153   2.0891  -1.2022
 Q6F  CL2  CL  CL    0  -0.113   6.9436  -1.1876  -1.4199
 Q6F  H1   H   HCR6  0   0.269  -0.9201  -1.0174   1.4452
 Q6F  H2   H   HCR6  0   0.279  -2.9222  -2.0389   0.5008
 Q6F  H3   H   HCH3  0   0.300  -5.8323  -2.9618   0.4236
 Q6F  H4   H   HCH3  0   0.294  -5.1683  -1.7610   1.5705
 Q6F  H5   H   HCH3  0   0.313  -6.9257  -1.9654   1.4240
 Q6F  H7   H   HCR6  0   0.287   6.1031  -1.5804   1.2810
 Q6F  H8   H   HCH2  0   0.278   2.4981   0.8994   2.7618
 Q6F  H9   H   HCH2  0   0.277   2.3849   2.2685   1.6703
 Q6F  H10  H   HCR6  0   0.269  -1.6974   2.5641  -0.7917
 Q6F  H11  H   HCR6  0   0.276  -3.7328   1.5390  -1.7064
 Q6F  H12  H   HCR6  0   0.277   4.2301  -0.5956   2.5334
 Q6F  H13  H   HNH1  0   0.411   1.0147  -0.2760   1.0545
 Q6F  H14  H   HNC1  0   0.423  -4.7694  -0.7501  -2.1832
 Q6F  H6   H   HCR6  0   0.302   4.9510   0.6882  -2.1738

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
 Q6F  O06  S03  double    1.455  0.020  1.455
 Q6F  O05  S03  double    1.455  0.020  1.455
 Q6F  C15  C17  aromatic  1.386  0.020  1.386
 Q6F  C15  C10  aromatic  1.392  0.020  1.392
 Q6F  C17  C11  aromatic  1.388  0.020  1.388
 Q6F  S03  C20  single    1.771  0.020  1.771
 Q6F  S03  N08  single    1.676  0.020  1.676
 Q6F  C22  C19  aromatic  1.386  0.020  1.386
 Q6F  C22  C23  aromatic  1.384  0.020  1.384
 Q6F  O04  C13  double    1.222  0.020  1.222
 Q6F  CL2  C23  single    1.729  0.020  1.729
 Q6F  C19  C12  aromatic  1.390  0.020  1.390
 Q6F  C23  C21  aromatic  1.386  0.020  1.386
 Q6F  C13  C10  single    1.496  0.020  1.496
 Q6F  C13  N07  single    1.344  0.020  1.344
 Q6F  C10  C14  aromatic  1.393  0.020  1.393
 Q6F  C11  N08  single    1.421  0.020  1.421
 Q6F  C11  C16  aromatic  1.391  0.020  1.391
 Q6F  C12  C09  single    1.504  0.020  1.504
 Q6F  C12  C18  aromatic  1.393  0.020  1.393
 Q6F  C21  C18  aromatic  1.385  0.020  1.385
 Q6F  C14  C16  aromatic  1.383  0.020  1.383
 Q6F  N07  C09  single    1.445  0.020  1.445
 Q6F  C18  CL1  single    1.730  0.020  1.730
 Q6F  C15  H1   single    0.930  0.020  1.080
 Q6F  C17  H2   single    0.930  0.020  1.080
 Q6F  C20  H3   single    0.970  0.020  1.090
 Q6F  C20  H4   single    0.970  0.020  1.090
 Q6F  C20  H5   single    0.970  0.020  1.090
 Q6F  C21  H6   single    0.930  0.020  1.080
 Q6F  C22  H7   single    0.930  0.020  1.080
 Q6F  C09  H8   single    0.970  0.020  1.090
 Q6F  C09  H9   single    0.970  0.020  1.090
 Q6F  C14  H10  single    0.930  0.020  1.080
 Q6F  C16  H11  single    0.930  0.020  1.080
 Q6F  C19  H12  single    0.930  0.020  1.080
 Q6F  N07  H13  single    0.860  0.020  1.020
 Q6F  N08  H14  single    0.890  0.020  1.040

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
 Q6F  C14  C10  C15  119.05  3.000
 Q6F  C14  C10  C13  117.99  3.000
 Q6F  C15  C10  C13  122.95  3.000
 Q6F  O04  C13  N07  123.56  3.000
 Q6F  N07  C13  C10  115.65  3.000
 Q6F  O04  C13  C10  120.79  3.000
 Q6F  H1   C15  C17  118.31  3.000
 Q6F  H1   C15  C10  121.19  3.000
 Q6F  C17  C15  C10  120.49  3.000
 Q6F  H2   C17  C11  120.09  3.000
 Q6F  H2   C17  C15  119.82  3.000
 Q6F  C11  C17  C15  120.09  3.000
 Q6F  H5   C20  H4   109.33  3.000
 Q6F  H5   C20  H3   110.35  3.000
 Q6F  H4   C20  H3   110.73  3.000
 Q6F  H5   C20  S03  107.00  3.000
 Q6F  H4   C20  S03  110.10  3.000
 Q6F  H3   C20  S03  109.26  3.000
 Q6F  H6   C21  C23  120.81  3.000
 Q6F  H6   C21  C18  120.62  3.000
 Q6F  C23  C21  C18  118.57  3.000
 Q6F  H7   C22  C23  120.90  3.000
 Q6F  H7   C22  C19  120.44  3.000
 Q6F  C23  C22  C19  118.66  3.000
 Q6F  H9   C09  H8   107.10  3.000
 Q6F  H9   C09  N07  108.33  3.000
 Q6F  H8   C09  N07  110.11  3.000
 Q6F  H9   C09  C12  110.82  3.000
 Q6F  H8   C09  C12  109.02  3.000
 Q6F  N07  C09  C12  111.36  3.000
 Q6F  N08  C11  C16  121.05  3.000
 Q6F  C16  C11  C17  119.73  3.000
 Q6F  N08  C11  C17  119.20  3.000
 Q6F  C19  C12  C18  117.32  3.000
 Q6F  C18  C12  C09  122.47  3.000
 Q6F  C19  C12  C09  120.21  3.000
 Q6F  H10  C14  C16  119.46  3.000
 Q6F  H10  C14  C10  119.95  3.000
 Q6F  C16  C14  C10  120.59  3.000
 Q6F  H11  C16  C14  119.97  3.000
 Q6F  H11  C16  C11  119.99  3.000
 Q6F  C14  C16  C11  120.04  3.000
 Q6F  CL1  C18  C12  119.92  3.000
 Q6F  CL1  C18  C21  117.97  3.000
 Q6F  C12  C18  C21  122.10  3.000
 Q6F  H12  C19  C12  118.92  3.000
 Q6F  H12  C19  C22  118.99  3.000
 Q6F  C12  C19  C22  122.09  3.000
 Q6F  CL2  C23  C22  119.75  3.000
 Q6F  CL2  C23  C21  118.99  3.000
 Q6F  C22  C23  C21  121.26  3.000
 Q6F  H13  N07  C09  116.70  3.000
 Q6F  H13  N07  C13  119.25  3.000
 Q6F  C09  N07  C13  123.94  3.000
 Q6F  H14  N08  S03  109.06  3.000
 Q6F  H14  N08  C11  114.00  3.000
 Q6F  S03  N08  C11  118.25  3.000
 Q6F  O06  S03  O05  119.08  3.000
 Q6F  O05  S03  N08  105.15  3.000
 Q6F  O06  S03  N08  110.99  3.000
 Q6F  N08  S03  C20  102.93  3.000
 Q6F  O05  S03  C20  109.32  3.000
 Q6F  O06  S03  C20  108.18  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
 Q6F  CONST_01  C11  C17  C15  C10     0.00   0.0  0
 Q6F  CONST_02  C11  C16  C14  C10     0.00   0.0  0
 Q6F  CONST_03  C16  C11  C17  C15     0.00   0.0  0
 Q6F  CONST_04  C16  C14  C10  C15     0.00   0.0  0
 Q6F  CONST_05  C14  C10  C15  C17     0.00   0.0  0
 Q6F  CONST_06  C14  C16  C11  C17     0.00   0.0  0
 Q6F  CONST_07  C19  C22  C23  C21     0.00   0.0  0
 Q6F  CONST_08  C19  C12  C18  C21     0.00   0.0  0
 Q6F  CONST_09  C18  C12  C19  C22     0.00   0.0  0
 Q6F  CONST_10  C18  C21  C23  C22     0.00   0.0  0
 Q6F  CONST_11  C23  C22  C19  C12     0.00   0.0  0
 Q6F  CONST_12  C23  C21  C18  C12     0.00   0.0  0
 Q6F  CONST_13  C17  C15  C10  C13   180.00   0.0  0
 Q6F  CONST_14  C16  C14  C10  C13   180.00   0.0  0
 Q6F  CONST_15  N08  C11  C17  C15   180.00   0.0  0
 Q6F  CONST_16  C09  C12  C18  C21   180.00   0.0  0
 Q6F  CONST_17  C09  C12  C19  C22   180.00   0.0  0
 Q6F  CONST_18  N08  C11  C16  C14   180.00   0.0  0
 Q6F  CONST_19  CL2  C23  C21  C18   180.00   0.0  0
 Q6F  CONST_20  CL2  C23  C22  C19   180.00   0.0  0
 Q6F  CONST_21  CL1  C18  C12  C19   180.00   0.0  0
 Q6F  CONST_22  CL1  C18  C21  C23   180.00   0.0  0
 Q6F  CONST_23  H2   C17  C15  C10   180.00   0.0  0
 Q6F  CONST_24  H11  C16  C14  C10   180.00   0.0  0
 Q6F  CONST_25  H10  C14  C10  C15   180.00   0.0  0
 Q6F  CONST_26  H7   C22  C23  C21   180.00   0.0  0
 Q6F  CONST_27  H6   C21  C23  C22   180.00   0.0  0
 Q6F  CONST_28  H1   C15  C17  C11   180.00   0.0  0
 Q6F  CONST_29  H12  C19  C12  C18   180.00   0.0  0
 Q6F  CONST_33  C09  N07  C13  C10   180.00   0.0  0
 Q6F  CONST_34  H13  N07  C13  C10     0.00   0.0  0
 Q6F  CONST_35  O04  C13  N07  C09     0.00   0.0  0
 Q6F  Var_01    O04  C13  C10  C15  -151.01  30.0  2
 Q6F  Var_02    N07  C09  C12  C18    67.55  30.0  2
 Q6F  Var_03    C12  C09  N07  C13  -128.32  30.0  3
 Q6F  Var_04    C11  N08  S03  C20   -82.36  30.0  3
 Q6F  Var_05    H3   C20  S03  N08   -57.31  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
 Q6F  plan-1  C10  0.020
 Q6F  plan-1  C13  0.020
 Q6F  plan-1  C15  0.020
 Q6F  plan-1  C17  0.020
 Q6F  plan-1  C11  0.020
 Q6F  plan-1  C14  0.020
 Q6F  plan-1  C16  0.020
 Q6F  plan-1  N08  0.020
 Q6F  plan-1  H1   0.020
 Q6F  plan-1  H2   0.020
 Q6F  plan-1  H10  0.020
 Q6F  plan-1  H11  0.020
 Q6F  plan-2  C21  0.020
 Q6F  plan-2  C22  0.020
 Q6F  plan-2  C09  0.020
 Q6F  plan-2  C12  0.020
 Q6F  plan-2  C18  0.020
 Q6F  plan-2  C19  0.020
 Q6F  plan-2  C23  0.020
 Q6F  plan-2  CL1  0.020
 Q6F  plan-2  CL2  0.020
 Q6F  plan-2  H7   0.020
 Q6F  plan-2  H12  0.020
 Q6F  plan-2  H6   0.020
 Q6F  plan-3  C10  0.020
 Q6F  plan-3  C13  0.020
 Q6F  plan-3  C09  0.020
 Q6F  plan-3  N07  0.020
 Q6F  plan-3  O04  0.020
 Q6F  plan-3  H13  0.020
 Q6F  plan-4  C11  0.020
 Q6F  plan-4  N08  0.020
 Q6F  plan-4  S03  0.020
 Q6F  plan-4  H14  0.020

