# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 14:00:09 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
#
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
 EA3  EA3  4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide  ligand  45  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EA3
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
 EA3  O13  O   O     0  -0.475   0.4772   2.7890   1.8097
 EA3  C12  C   C     0   0.513   1.0939   2.1721   0.9535
 EA3  N14  N   NH1   0  -0.632   2.1022   2.6878   0.2402
 EA3  C15  C   CH2   0  -0.293   2.5710   4.0482   0.3989
 EA3  C16  C   CH2   0  -0.183   3.9878   4.1773  -0.1143
 EA3  O17  O   OH1   0  -0.673   4.0025   3.8209  -1.4797
 EA3  C9   C   CR6   0  -0.013   0.7612   0.7462   0.6471
 EA3  C10  C   CR16  0  -0.288   1.7859  -0.1679   0.4606
 EA3  C3   C   CR6   0  -0.146   1.5280  -1.5054   0.2008
 EA3  S2   S   S     0   1.371   2.9039  -2.6060  -0.0520
 EA3  O4   O   OS    0  -0.647   2.6948  -3.3148  -1.2994
 EA3  O5   O   OS    0  -0.646   4.1047  -1.8135   0.1404
 EA3  N1   N   NC2   0  -0.875   2.8858  -3.7243   1.1418
 EA3  C8   C   CR6   0  -0.126  -0.5767   0.3189   0.5866
 EA3  C7   C   CR16  0  -0.175  -0.8315  -1.0262   0.3193
 EA3  C6   C   CR6   0  -0.018   0.2032  -1.9201   0.1227
 EA3  CL1  CL  CL    0  -0.083  -0.2067  -3.5665  -0.1814
 EA3  S18  S   S2    0   0.119  -1.8631   1.4877   0.8141
 EA3  C19  C   CH1   0  -0.429  -3.3563   0.6676   0.1493
 EA3  C24  C   CH2   0  -0.407  -4.2302   1.7684  -0.4529
 EA3  C23  C   CH2   0  -0.436  -5.5261   1.1813  -1.0054
 EA3  C22  C   CH2   0  -0.431  -6.2887   0.3919   0.0517
 EA3  C21  C   CH2   0  -0.436  -5.4081  -0.6880   0.6716
 EA3  C20  C   CH2   0  -0.409  -4.1132  -0.1014   1.2270
 EA3  H1   H   HNH1  0   0.407   2.4311   2.1867  -0.5711
 EA3  H2   H   HCH2  0   0.246   1.9131   4.7482  -0.1260
 EA3  H3   H   HCH2  0   0.255   2.5546   4.3172   1.4545
 EA3  H4   H   HCH2  0   0.216   4.3166   5.2115   0.0429
 EA3  H5   H   HCH2  0   0.214   4.6468   3.5319   0.4775
 EA3  H6   H   HOH1  0   0.461   4.9147   3.6851  -1.7498
 EA3  H7   H   HCR6  0   0.298   2.8116   0.1681   0.5304
 EA3  H8   H   HNC2  0   0.414   2.1302  -4.3963   1.0869
 EA3  H9   H   HNC2  0   0.424   2.9928  -3.3442   2.0754
 EA3  H10  H   HCR6  0   0.294  -1.8420  -1.4013   0.2665
 EA3  H11  H   HCH1  0   0.279  -3.0461   0.0018  -0.6615
 EA3  H12  H   HCH2  0   0.229  -4.4606   2.5153   0.3144
 EA3  H13  H   HCH2  0   0.249  -3.6823   2.2848  -1.2435
 EA3  H14  H   HCH2  0   0.238  -6.1464   1.9865  -1.4051
 EA3  H15  H   HCH2  0   0.218  -5.2890   0.5235  -1.8481
 EA3  H16  H   HCH2  0   0.213  -6.6387   1.0710   0.8363
 EA3  H17  H   HCH2  0   0.233  -7.1810  -0.0585  -0.3889
 EA3  H18  H   HCH2  0   0.237  -5.9448  -1.2064   1.4691
 EA3  H19  H   HCH2  0   0.218  -5.1720  -1.4440  -0.0847
 EA3  H20  H   HCH2  0   0.243  -3.4933  -0.8932   1.6532
 EA3  H21  H   HCH2  0   0.231  -4.3434   0.5843   2.0488

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
 EA3  C16  O17  single    1.411  0.020  1.411
 EA3  C16  C15  single    1.512  0.020  1.512
 EA3  C15  N14  single    1.448  0.020  1.448
 EA3  O13  C12  double    1.222  0.020  1.222
 EA3  C20  C21  single    1.526  0.020  1.526
 EA3  C20  C19  single    1.525  0.020  1.525
 EA3  C21  C22  single    1.525  0.020  1.525
 EA3  C12  N14  single    1.338  0.020  1.338
 EA3  C12  C9   single    1.496  0.020  1.496
 EA3  C19  S18  single    1.829  0.020  1.829
 EA3  C19  C24  single    1.529  0.020  1.529
 EA3  S18  C8   single    1.753  0.020  1.753
 EA3  C22  C23  single    1.524  0.020  1.524
 EA3  C9   C8   aromatic  1.406  0.020  1.406
 EA3  C9   C10  aromatic  1.386  0.020  1.386
 EA3  C8   C7   aromatic  1.395  0.020  1.395
 EA3  C24  C23  single    1.526  0.020  1.526
 EA3  C10  C3   aromatic  1.387  0.020  1.387
 EA3  C7   C6   aromatic  1.381  0.020  1.381
 EA3  C3   C6   aromatic  1.390  0.020  1.390
 EA3  C3   S2   single    1.780  0.020  1.780
 EA3  C6   CL1  single    1.724  0.020  1.724
 EA3  N1   S2   single    1.636  0.020  1.636
 EA3  O4   S2   double    1.450  0.020  1.450
 EA3  S2   O5   double    1.452  0.020  1.452
 EA3  N14  H1   single    0.860  0.020  1.020
 EA3  C15  H2   single    0.970  0.020  1.090
 EA3  C15  H3   single    0.970  0.020  1.090
 EA3  C16  H4   single    0.970  0.020  1.090
 EA3  C16  H5   single    0.970  0.020  1.090
 EA3  O17  H6   single    0.850  0.020  0.980
 EA3  C10  H7   single    0.930  0.020  1.080
 EA3  N1   H8   single    0.890  0.020  1.040
 EA3  N1   H9   single    0.890  0.020  1.040
 EA3  C7   H10  single    0.930  0.020  1.080
 EA3  C19  H11  single    0.970  0.020  1.090
 EA3  C24  H12  single    0.970  0.020  1.090
 EA3  C24  H13  single    0.970  0.020  1.090
 EA3  C23  H14  single    0.970  0.020  1.090
 EA3  C23  H15  single    0.970  0.020  1.090
 EA3  C22  H16  single    0.970  0.020  1.090
 EA3  C22  H17  single    0.970  0.020  1.090
 EA3  C21  H18  single    0.970  0.020  1.090
 EA3  C21  H19  single    0.970  0.020  1.090
 EA3  C20  H20  single    0.970  0.020  1.090
 EA3  C20  H21  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
 EA3  C9   C12  N14  115.19  3.000
 EA3  C9   C12  O13  120.82  3.000
 EA3  N14  C12  O13  123.98  3.000
 EA3  H1   N14  C15  116.71  3.000
 EA3  H1   N14  C12  118.87  3.000
 EA3  C15  N14  C12  123.20  3.000
 EA3  H3   C15  H2   107.32  3.000
 EA3  H3   C15  C16  108.77  3.000
 EA3  H2   C15  C16  110.22  3.000
 EA3  H3   C15  N14  109.48  3.000
 EA3  H2   C15  N14  110.72  3.000
 EA3  C16  C15  N14  110.27  3.000
 EA3  H5   C16  H4   107.32  3.000
 EA3  H5   C16  O17  111.56  3.000
 EA3  H4   C16  O17  111.95  3.000
 EA3  H5   C16  C15  109.25  3.000
 EA3  H4   C16  C15  108.23  3.000
 EA3  O17  C16  C15  108.45  3.000
 EA3  H6   O17  C16  108.51  3.000
 EA3  C8   C9   C10  119.83  3.000
 EA3  C10  C9   C12  119.46  3.000
 EA3  C8   C9   C12  120.68  3.000
 EA3  H7   C10  C3   119.21  3.000
 EA3  H7   C10  C9   119.19  3.000
 EA3  C3   C10  C9   121.60  3.000
 EA3  C6   C3   S2   122.96  3.000
 EA3  S2   C3   C10  118.64  3.000
 EA3  C6   C3   C10  118.39  3.000
 EA3  N1   S2   O5   106.59  3.000
 EA3  O5   S2   O4   120.02  3.000
 EA3  N1   S2   O4   106.98  3.000
 EA3  O5   S2   C3   106.44  3.000
 EA3  O4   S2   C3   108.24  3.000
 EA3  N1   S2   C3   108.09  3.000
 EA3  H9   N1   H8   112.17  3.000
 EA3  H9   N1   S2   114.50  3.000
 EA3  H8   N1   S2   114.98  3.000
 EA3  S18  C8   C7   122.26  3.000
 EA3  C7   C8   C9   118.37  3.000
 EA3  S18  C8   C9   119.35  3.000
 EA3  H10  C7   C6   118.00  3.000
 EA3  H10  C7   C8   121.04  3.000
 EA3  C6   C7   C8   120.97  3.000
 EA3  CL1  C6   C7   117.72  3.000
 EA3  CL1  C6   C3   121.43  3.000
 EA3  C7   C6   C3   120.84  3.000
 EA3  C19  S18  C8   104.66  3.000
 EA3  H11  C19  C20  110.95  3.000
 EA3  H11  C19  C24  107.95  3.000
 EA3  C20  C19  C24  110.96  3.000
 EA3  H11  C19  S18  108.11  3.000
 EA3  C24  C19  S18  106.68  3.000
 EA3  C20  C19  S18  111.99  3.000
 EA3  H13  C24  H12  106.88  3.000
 EA3  H13  C24  C23  110.24  3.000
 EA3  H12  C24  C23  109.71  3.000
 EA3  H13  C24  C19  109.81  3.000
 EA3  H12  C24  C19  109.58  3.000
 EA3  C23  C24  C19  110.55  3.000
 EA3  H15  C23  H14  106.51  3.000
 EA3  H15  C23  C22  109.33  3.000
 EA3  H14  C23  C22  110.59  3.000
 EA3  H15  C23  C24  109.01  3.000
 EA3  H14  C23  C24  109.34  3.000
 EA3  C22  C23  C24  111.91  3.000
 EA3  H17  C22  H16  106.47  3.000
 EA3  H17  C22  C21  110.10  3.000
 EA3  H16  C22  C21  109.41  3.000
 EA3  H17  C22  C23  110.03  3.000
 EA3  H16  C22  C23  109.62  3.000
 EA3  C21  C22  C23  111.09  3.000
 EA3  H19  C21  H18  106.41  3.000
 EA3  H19  C21  C20  109.49  3.000
 EA3  H18  C21  C20  109.49  3.000
 EA3  H19  C21  C22  109.42  3.000
 EA3  H18  C21  C22  110.44  3.000
 EA3  C20  C21  C22  111.45  3.000
 EA3  H21  C20  H20  106.29  3.000
 EA3  H21  C20  C21  109.60  3.000
 EA3  H20  C20  C21  110.17  3.000
 EA3  H21  C20  C19  108.60  3.000
 EA3  H20  C20  C19  111.08  3.000
 EA3  C21  C20  C19  110.96  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
 EA3  CONST_01  C6   C7   C8   C9     0.00   0.0  0
 EA3  CONST_02  C6   C3   C10  C9     0.00   0.0  0
 EA3  CONST_03  C7   C8   C9   C10    0.00   0.0  0
 EA3  CONST_04  C7   C6   C3   C10    0.00   0.0  0
 EA3  CONST_05  C8   C9   C10  C3     0.00   0.0  0
 EA3  CONST_06  C8   C7   C6   C3     0.00   0.0  0
 EA3  CONST_07  C7   C8   C9   C12  180.00   0.0  0
 EA3  CONST_08  C3   C10  C9   C12  180.00   0.0  0
 EA3  CONST_09  S2   C3   C10  C9   180.00   0.0  0
 EA3  CONST_10  S18  C8   C9   C10  180.00   0.0  0
 EA3  CONST_11  CL1  C6   C3   C10  180.00   0.0  0
 EA3  CONST_12  C7   C6   C3   S2   180.00   0.0  0
 EA3  CONST_13  CL1  C6   C7   C8   180.00   0.0  0
 EA3  CONST_14  S18  C8   C7   C6   180.00   0.0  0
 EA3  CONST_15  H10  C7   C8   C9   180.00   0.0  0
 EA3  CONST_16  H7   C10  C9   C8   180.00   0.0  0
 EA3  CONST_17  C9   C12  N14  C15  180.00   0.0  0
 EA3  CONST_18  H1   N14  C12  C9     0.00   0.0  0
 EA3  CONST_19  C15  N14  C12  O13    0.00   0.0  0
 EA3  Var_01    C22  C21  C20  C19  -55.80  30.0  1
 EA3  Var_02    C22  C23  C24  C19   55.58  30.0  1
 EA3  Var_03    C21  C22  C23  C24  -54.77  30.0  1
 EA3  Var_04    C20  C21  C22  C23   54.62  30.0  1
 EA3  Var_05    C8   C9   C12  O13   40.93  30.0  2
 EA3  Var_06    N1   S2   C3   C10  116.78  30.0  2
 EA3  Var_07    H8   N1   S2   C3    70.34  30.0  3
 EA3  Var_08    C16  C15  N14  C12  158.39  30.0  2
 EA3  Var_09    O17  C16  C15  N14   59.65  30.0  1

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
 EA3  chir_01  C19  C20  S18  C24  positiv

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
 EA3  plan-1  C12  0.020
 EA3  plan-1  C9   0.020
 EA3  plan-1  C10  0.020
 EA3  plan-1  C3   0.020
 EA3  plan-1  S2   0.020
 EA3  plan-1  C8   0.020
 EA3  plan-1  C7   0.020
 EA3  plan-1  C6   0.020
 EA3  plan-1  CL1  0.020
 EA3  plan-1  S18  0.020
 EA3  plan-1  H7   0.020
 EA3  plan-1  H10  0.020
 EA3  plan-2  O13  0.020
 EA3  plan-2  C12  0.020
 EA3  plan-2  N14  0.020
 EA3  plan-2  C15  0.020
 EA3  plan-2  C9   0.020
 EA3  plan-2  H1   0.020

