# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:24:35 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 4-chloranyl-2-(cyclohexylamino)-~{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(NC2CCCCC2)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
 EM5  EM5  4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide  ligand  46  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 OK
;

data_comp_EM5
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
 EM5  C6   C   CR6   0  -0.006   0.4012  -1.8797  -0.2358
 EM5  C7   C   CR16  0  -0.298  -0.8197  -1.2532  -0.2294
 EM5  C8   C   CR6   0   0.412  -0.9323   0.1409  -0.0260
 EM5  C9   C   CR6   0  -0.113   0.2741   0.8798   0.1536
 EM5  C10  C   CR16  0  -0.302   1.4837   0.2078   0.1643
 EM5  C12  C   C     0   0.566   0.2414   2.3562   0.3580
 EM5  C2   C   CR6   0  -0.199   1.5833  -1.1626  -0.0259
 EM5  N5   N   NC2   0  -0.880   3.1000  -2.9275   1.2496
 EM5  C15  C   CH2   0  -0.301   1.4973   4.4579   0.1341
 EM5  C16  C   CH2   0  -0.172   2.9472   4.7872   0.4139
 EM5  O13  O   O     0  -0.509  -0.7267   2.9139   0.8744
 EM5  N14  N   NH1   0  -0.639   1.3249   3.0330  -0.0473
 EM5  O17  O   OH1   0  -0.673   3.7223   4.3620  -0.6860
 EM5  S1   S   S     0   1.372   3.1803  -1.9012  -0.0359
 EM5  O4   O   OS    0  -0.665   3.3459  -2.7351  -1.2158
 EM5  O3   O   OS    0  -0.653   4.1409  -0.8253   0.1762
 EM5  CL1  CL  CL    0  -0.090   0.4209  -3.5841  -0.4868
 EM5  N18  N   NH1   0  -0.702  -2.1278   0.7449  -0.0415
 EM5  C19  C   CH1   0  -0.079  -3.4129   0.1026  -0.2318
 EM5  C23  C   CH2   0  -0.432  -3.9668  -0.4806   1.0701
 EM5  C24  C   CH2   0  -0.439  -5.3406  -1.1079   0.8546
 EM5  C22  C   CH2   0  -0.432  -6.3172  -0.1045   0.2501
 EM5  C21  C   CH2   0  -0.438  -5.7638   0.4835  -1.0433
 EM5  C20  C   CH2   0  -0.441  -4.3907   1.1119  -0.8289
 EM5  H1   H   HCR6  0   0.297  -1.7055  -1.8544  -0.3720
 EM5  H2   H   HCR6  0   0.281   2.3930   0.7631   0.3510
 EM5  H3   H   HNC2  0   0.416   3.2214  -2.4576   2.1402
 EM5  H4   H   HNC2  0   0.418   3.7472  -3.7036   1.1566
 EM5  H5   H   HCH2  0   0.257   0.8927   4.7878   0.9768
 EM5  H6   H   HCH2  0   0.246   1.1486   5.0032  -0.7488
 EM5  H7   H   HCH2  0   0.212   3.0298   5.8683   0.5788
 EM5  H8   H   HCH2  0   0.210   3.2549   4.2901   1.3409
 EM5  H9   H   HNH1  0   0.404   2.0090   2.5713  -0.6246
 EM5  H10  H   HOH1  0   0.461   4.6494   4.3871  -0.4337
 EM5  H11  H   HNH1  0   0.404  -2.1332   1.7099   0.2588
 EM5  H12  H   HCH1  0   0.240  -3.2901  -0.7044  -0.9625
 EM5  H13  H   HCH2  0   0.238  -3.2733  -1.2173   1.4835
 EM5  H14  H   HCH2  0   0.220  -4.0442   0.3258   1.8074
 EM5  H15  H   HCH2  0   0.215  -5.2470  -1.9719   0.1875
 EM5  H16  H   HCH2  0   0.234  -5.7244  -1.4902   1.8030
 EM5  H17  H   HCH2  0   0.231  -7.2833  -0.5801   0.0665
 EM5  H18  H   HCH2  0   0.213  -6.4961   0.7035   0.9680
 EM5  H19  H   HCH2  0   0.217  -5.6814  -0.3077  -1.7957
 EM5  H20  H   HCH2  0   0.235  -6.4490   1.2300  -1.4506
 EM5  H21  H   HCH2  0   0.221  -4.4814   1.9683  -0.1503
 EM5  H22  H   HCH2  0   0.244  -3.9937   1.4926  -1.7728

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
 EM5  CL1  C6   single    1.723  0.020  1.723
 EM5  O4   S1   double    1.454  0.020  1.454
 EM5  C21  C22  single    1.525  0.020  1.525
 EM5  C21  C20  single    1.525  0.020  1.525
 EM5  C6   C7   aromatic  1.372  0.020  1.372
 EM5  C6   C2   aromatic  1.398  0.020  1.398
 EM5  C7   C8   aromatic  1.413  0.020  1.413
 EM5  C22  C24  single    1.525  0.020  1.525
 EM5  C24  C23  single    1.526  0.020  1.526
 EM5  S1   O3   double    1.458  0.020  1.458
 EM5  S1   C2   single    1.760  0.020  1.760
 EM5  S1   N5   single    1.647  0.020  1.647
 EM5  C19  C20  single    1.527  0.020  1.527
 EM5  C19  C23  single    1.530  0.020  1.530
 EM5  C19  N18  single    1.449  0.020  1.449
 EM5  C2   C10  aromatic  1.387  0.020  1.387
 EM5  C8   N18  single    1.340  0.020  1.340
 EM5  C8   C9   aromatic  1.426  0.020  1.426
 EM5  C10  C9   aromatic  1.384  0.020  1.384
 EM5  C9   C12  single    1.491  0.020  1.491
 EM5  C12  N14  single    1.340  0.020  1.340
 EM5  C12  O13  double    1.231  0.020  1.231
 EM5  N14  C15  single    1.447  0.020  1.447
 EM5  C15  C16  single    1.513  0.020  1.513
 EM5  C16  O17  single    1.411  0.020  1.411
 EM5  C7   H1   single    0.930  0.020  1.080
 EM5  C10  H2   single    0.930  0.020  1.080
 EM5  N5   H3   single    0.890  0.020  1.040
 EM5  N5   H4   single    0.890  0.020  1.040
 EM5  C15  H5   single    0.970  0.020  1.090
 EM5  C15  H6   single    0.970  0.020  1.090
 EM5  C16  H7   single    0.970  0.020  1.090
 EM5  C16  H8   single    0.970  0.020  1.090
 EM5  N14  H9   single    0.860  0.020  1.020
 EM5  O17  H10  single    0.850  0.020  0.980
 EM5  N18  H11  single    0.860  0.020  1.020
 EM5  C19  H12  single    0.970  0.020  1.090
 EM5  C23  H13  single    0.970  0.020  1.090
 EM5  C23  H14  single    0.970  0.020  1.090
 EM5  C24  H15  single    0.970  0.020  1.090
 EM5  C24  H16  single    0.970  0.020  1.090
 EM5  C22  H17  single    0.970  0.020  1.090
 EM5  C22  H18  single    0.970  0.020  1.090
 EM5  C21  H19  single    0.970  0.020  1.090
 EM5  C21  H20  single    0.970  0.020  1.090
 EM5  C20  H21  single    0.970  0.020  1.090
 EM5  C20  H22  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
 EM5  CL1  C6   C2   121.30  3.000
 EM5  C2   C6   C7   121.14  3.000
 EM5  CL1  C6   C7   117.55  3.000
 EM5  H1   C7   C8   120.18  3.000
 EM5  H1   C7   C6   118.35  3.000
 EM5  C8   C7   C6   121.46  3.000
 EM5  N18  C8   C9   121.52  3.000
 EM5  C9   C8   C7   117.51  3.000
 EM5  N18  C8   C7   120.94  3.000
 EM5  C12  C9   C10  119.94  3.000
 EM5  C12  C9   C8   120.79  3.000
 EM5  C10  C9   C8   119.26  3.000
 EM5  H2   C10  C2   118.07  3.000
 EM5  H2   C10  C9   119.13  3.000
 EM5  C2   C10  C9   122.78  3.000
 EM5  N14  C12  O13  122.27  3.000
 EM5  O13  C12  C9   121.57  3.000
 EM5  N14  C12  C9   116.16  3.000
 EM5  S1   C2   C10  118.73  3.000
 EM5  C10  C2   C6   117.81  3.000
 EM5  S1   C2   C6   123.44  3.000
 EM5  H4   N5   H3   111.00  3.000
 EM5  H4   N5   S1   111.96  3.000
 EM5  H3   N5   S1   113.02  3.000
 EM5  H6   C15  H5   107.25  3.000
 EM5  H6   C15  N14  110.58  3.000
 EM5  H5   C15  N14  109.23  3.000
 EM5  H6   C15  C16  110.24  3.000
 EM5  H5   C15  C16  108.86  3.000
 EM5  N14  C15  C16  110.60  3.000
 EM5  H8   C16  H7   107.38  3.000
 EM5  H8   C16  O17  111.61  3.000
 EM5  H7   C16  O17  111.89  3.000
 EM5  H8   C16  C15  109.07  3.000
 EM5  H7   C16  C15  108.34  3.000
 EM5  O17  C16  C15  108.46  3.000
 EM5  H9   N14  C15  116.26  3.000
 EM5  H9   N14  C12  119.40  3.000
 EM5  C15  N14  C12  123.77  3.000
 EM5  H10  O17  C16  108.50  3.000
 EM5  O3   S1   O4   117.79  3.000
 EM5  O3   S1   N5   112.24  3.000
 EM5  O4   S1   N5   106.35  3.000
 EM5  N5   S1   C2   102.29  3.000
 EM5  O3   S1   C2   106.70  3.000
 EM5  O4   S1   C2   110.40  3.000
 EM5  H11  N18  C19  117.22  3.000
 EM5  H11  N18  C8   115.59  3.000
 EM5  C19  N18  C8   126.38  3.000
 EM5  H12  C19  C20  107.33  3.000
 EM5  H12  C19  C23  109.10  3.000
 EM5  C20  C19  C23  110.66  3.000
 EM5  H12  C19  N18  108.34  3.000
 EM5  C23  C19  N18  112.22  3.000
 EM5  C20  C19  N18  109.04  3.000
 EM5  H14  C23  H13  106.65  3.000
 EM5  H14  C23  C24  109.52  3.000
 EM5  H13  C23  C24  110.34  3.000
 EM5  H14  C23  C19  108.52  3.000
 EM5  H13  C23  C19  110.43  3.000
 EM5  C24  C23  C19  111.25  3.000
 EM5  H16  C24  H15  106.42  3.000
 EM5  H16  C24  C22  110.45  3.000
 EM5  H15  C24  C22  109.40  3.000
 EM5  H16  C24  C23  109.74  3.000
 EM5  H15  C24  C23  109.47  3.000
 EM5  C22  C24  C23  111.23  3.000
 EM5  H18  C22  H17  106.67  3.000
 EM5  H18  C22  C21  109.31  3.000
 EM5  H17  C22  C21  110.26  3.000
 EM5  H18  C22  C24  109.27  3.000
 EM5  H17  C22  C24  110.27  3.000
 EM5  C21  C22  C24  110.95  3.000
 EM5  H20  C21  H19  106.55  3.000
 EM5  H20  C21  C20  109.61  3.000
 EM5  H19  C21  C20  109.06  3.000
 EM5  H20  C21  C22  110.63  3.000
 EM5  H19  C21  C22  109.36  3.000
 EM5  C20  C21  C22  111.49  3.000
 EM5  H22  C20  H21  107.02  3.000
 EM5  H22  C20  C21  110.45  3.000
 EM5  H21  C20  C21  109.53  3.000
 EM5  H22  C20  C19  109.60  3.000
 EM5  H21  C20  C19  109.10  3.000
 EM5  C21  C20  C19  111.05  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
 EM5  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 EM5  CONST_02  C9   C10  C2   C6      0.00   0.0  0
 EM5  CONST_03  C10  C2   C6   C7      0.00   0.0  0
 EM5  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 EM5  CONST_05  C2   C6   C7   C8      0.00   0.0  0
 EM5  CONST_06  C2   C10  C9   C8      0.00   0.0  0
 EM5  CONST_07  N18  C8   C7   C6    180.00   0.0  0
 EM5  CONST_08  S1   C2   C6   C7    180.00   0.0  0
 EM5  CONST_09  C12  C9   C8   C7    180.00   0.0  0
 EM5  CONST_10  CL1  C6   C7   C8    180.00   0.0  0
 EM5  CONST_11  S1   C2   C10  C9    180.00   0.0  0
 EM5  CONST_12  CL1  C6   C2   C10   180.00   0.0  0
 EM5  CONST_13  N18  C8   C9   C10   180.00   0.0  0
 EM5  CONST_14  C2   C10  C9   C12   180.00   0.0  0
 EM5  CONST_15  C19  N18  C8   C7      0.00   0.0  0
 EM5  CONST_16  C19  N18  C8   C9    180.00   0.0  0
 EM5  CONST_17  H2   C10  C2   C6    180.00   0.0  0
 EM5  CONST_18  H1   C7   C8   C9    180.00   0.0  0
 EM5  CONST_19  H11  N18  C8   C7    180.00   0.0  0
 EM5  CONST_20  C15  N14  C12  C9    180.00   0.0  0
 EM5  CONST_21  H9   N14  C12  C9      0.00   0.0  0
 EM5  CONST_22  O13  C12  N14  C15     0.00   0.0  0
 EM5  Var_01    C22  C21  C20  C19    55.98  30.0  1
 EM5  Var_02    C22  C24  C23  C19   -55.87  30.0  1
 EM5  Var_03    C21  C22  C24  C23    55.34  30.0  1
 EM5  Var_04    C20  C21  C22  C24   -55.50  30.0  1
 EM5  Var_05    O4   S1   C2   C6     49.14  30.0  2
 EM5  Var_06    N14  C12  C9   C8   -152.16  30.0  2
 EM5  Var_07    H3   N5   S1   C2    -78.84  30.0  3
 EM5  Var_08    C16  C15  N14  C12   144.46  30.0  3
 EM5  Var_09    O17  C16  C15  N14    60.26  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
 EM5  chir_01  C19  C20  C23  N18  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
 EM5  plan-1  C6   0.020
 EM5  plan-1  C7   0.020
 EM5  plan-1  C8   0.020
 EM5  plan-1  C9   0.020
 EM5  plan-1  C10  0.020
 EM5  plan-1  C12  0.020
 EM5  plan-1  C2   0.020
 EM5  plan-1  S1   0.020
 EM5  plan-1  CL1  0.020
 EM5  plan-1  N18  0.020
 EM5  plan-1  H1   0.020
 EM5  plan-1  H2   0.020
 EM5  plan-2  C9   0.020
 EM5  plan-2  C12  0.020
 EM5  plan-2  C15  0.020
 EM5  plan-2  O13  0.020
 EM5  plan-2  N14  0.020
 EM5  plan-2  H9   0.020
 EM5  plan-3  C8   0.020
 EM5  plan-3  N18  0.020
 EM5  plan-3  C19  0.020
 EM5  plan-3  H11  0.020

