# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 00:47:05 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
#
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
 56M  56M  4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide  ligand  53  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_56M
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
 56M  C11  C  CR6   0   0.319   0.4247  -1.2808  -0.1443
 56M  C12  C  CR16  0  -0.306   1.3975  -0.3473  -0.4733
 56M  C13  C  CR6   0  -0.189   2.7344  -0.7296  -0.5222
 56M  C14  C  CR16  0  -0.254   3.1204  -2.0374  -0.2746
 56M  C15  C  CR16  0  -0.364   2.1513  -2.9733   0.0441
 56M  C16  C  CR6   0   0.305   0.8155  -2.6076   0.1194
 56M  C4   C  CR5   0  -0.142  -5.2251   0.4790   0.2985
 56M  C3   C  CR5   0   0.008  -3.9758   1.0491  -0.1050
 56M  C7   C  CR5   0   0.163  -3.0023   0.1401   0.2478
 56M  C5   C  CR5   0   0.368  -4.9506  -0.7574   0.8906
 56M  C8   C  C     0   0.511  -1.5498   0.2045   0.0534
 56M  C26  C  CH3   0  -0.724  -5.8301  -1.7710   1.5285
 56M  C29  C  CH3   0  -0.793  -6.7872   2.4283  -0.2768
 56M  C23  C  CH3   0  -0.645   6.9014   0.9266   1.0867
 56M  C25  C  CH3   0  -0.645   4.1889   3.5342   0.9370
 56M  C2   C  CH3   0  -0.771  -3.7450   2.3297  -0.8395
 56M  N6   N  NR15  0  -0.683  -3.6267  -0.9380   0.8366
 56M  N10  N  NH1   0  -0.755  -0.9437  -1.0100  -0.0839
 56M  N21  N  N     0  -0.569   4.4719   1.0861   0.5549
 56M  O28  O  O     0  -0.427  -7.5468   0.3193   0.4755
 56M  O9   O  O     0  -0.460  -0.9451   1.2640   0.0204
 56M  O19  O  OS    0  -0.655   5.0896  -0.1904  -1.4954
 56M  O20  O  OS    0  -0.653   3.3024   1.5791  -1.5898
 56M  O17  O  OH1   0  -0.621  -0.1650  -3.4694   0.4264
 56M  S18  S  S     0   1.374   3.9627   0.4939  -0.8786
 56M  H1   H  HCR6  0   0.298   1.1112   0.6631  -0.7135
 56M  H2   H  HCR6  0   0.284   4.1552  -2.3449  -0.3359
 56M  H3   H  HCR6  0   0.290   2.4388  -3.9993   0.2404
 56M  H4   H  HCH3  0   0.260  -6.4647  -1.3213   2.2901
 56M  H5   H  HCH3  0   0.261  -6.4884  -2.2396   0.7981
 56M  H6   H  HCH3  0   0.248  -5.2341  -2.5541   1.9959
 56M  H7   H  HCH3  0   0.264  -6.5714   2.5169  -1.3427
 56M  H8   H  HCH3  0   0.266  -7.8217   2.7256  -0.1158
 56M  H9   H  HCH3  0   0.257  -6.1309   3.1260   0.2417
 56M  H10  H  HCH3  0   0.228   6.9620   1.9755   1.3765
 56M  H11  H  HCH3  0   0.230   7.6205   0.3730   1.6915
 56M  H12  H  HCH3  0   0.231   7.2014   0.8421   0.0431
 56M  H13  H  HCH3  0   0.228   5.2259   3.6574   1.2494
 56M  H14  H  HCH3  0   0.232   4.1204   3.7723  -0.1233
 56M  H15  H  HCH3  0   0.230   3.5878   4.2596   1.4864
 56M  H16  H  HCH3  0   0.247  -3.8944   3.1963  -0.1931
 56M  H17  H  HCH3  0   0.264  -2.7325   2.3885  -1.2272
 56M  H18  H  HCH3  0   0.243  -4.4275   2.4336  -1.6811
 56M  H19  H  HCH2  0   0.251   5.4864  -0.6918   1.0536
 56M  H20  H  HCH2  0   0.251   5.2361   0.4287   2.3580
 56M  H21  H  HCH2  0   0.252   3.7268   1.9228   2.2881
 56M  H22  H  HCH2  0   0.249   2.6357   2.0443   0.9415
 56M  H23  H  HNR5  0   0.416  -3.1578  -1.7054   1.2939
 56M  H24  H  HNH1  0   0.415  -1.5389  -1.8180  -0.1851
 56M  H25  H  HOH1  0   0.490   0.1766  -4.3658   0.5274
 56M  C27  C  C     0   0.312  -6.5827   1.0103   0.1865
 56M  C22  C  CH2   0  -0.296   5.5057   0.3703   1.3027
 56M  C24  C  CH2   0  -0.295   3.6886   2.1287   1.2177

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
 56M  C26  C5   single    1.486  0.020  1.486
 56M  C23  C22  single    1.518  0.020  1.518
 56M  O19  S18  double    1.456  0.020  1.456
 56M  C5   N6   aromatic  1.337  0.020  1.337
 56M  C5   C4   aromatic  1.398  0.020  1.398
 56M  N6   C7   aromatic  1.378  0.020  1.378
 56M  C22  N21  single    1.463  0.020  1.463
 56M  O9   C8   double    1.220  0.020  1.220
 56M  O28  C27  double    1.221  0.020  1.221
 56M  C4   C27  single    1.462  0.020  1.462
 56M  C4   C3   aromatic  1.431  0.020  1.431
 56M  C7   C8   single    1.467  0.020  1.467
 56M  C7   C3   aromatic  1.378  0.020  1.378
 56M  C27  C29  single    1.506  0.020  1.506
 56M  N21  S18  single    1.633  0.020  1.633
 56M  N21  C24  single    1.463  0.020  1.463
 56M  S18  O20  double    1.456  0.020  1.456
 56M  S18  C13  single    1.770  0.020  1.770
 56M  C8   N10  single    1.364  0.020  1.364
 56M  C3   C2   single    1.494  0.020  1.494
 56M  C12  C13  aromatic  1.391  0.020  1.391
 56M  C12  C11  aromatic  1.388  0.020  1.388
 56M  C24  C25  single    1.518  0.020  1.518
 56M  C13  C14  aromatic  1.386  0.020  1.386
 56M  N10  C11  single    1.396  0.020  1.396
 56M  C11  C16  aromatic  1.408  0.020  1.408
 56M  C14  C15  aromatic  1.384  0.020  1.384
 56M  C16  C15  aromatic  1.387  0.020  1.387
 56M  C16  O17  single    1.341  0.020  1.341
 56M  C12  H1   single    0.930  0.020  1.080
 56M  C14  H2   single    0.930  0.020  1.080
 56M  C15  H3   single    0.930  0.020  1.080
 56M  C26  H4   single    0.970  0.020  1.090
 56M  C26  H5   single    0.970  0.020  1.090
 56M  C26  H6   single    0.970  0.020  1.090
 56M  C29  H7   single    0.970  0.020  1.090
 56M  C29  H8   single    0.970  0.020  1.090
 56M  C29  H9   single    0.970  0.020  1.090
 56M  C23  H10  single    0.970  0.020  1.090
 56M  C23  H11  single    0.970  0.020  1.090
 56M  C23  H12  single    0.970  0.020  1.090
 56M  C25  H13  single    0.970  0.020  1.090
 56M  C25  H14  single    0.970  0.020  1.090
 56M  C25  H15  single    0.970  0.020  1.090
 56M  C2   H16  single    0.970  0.020  1.090
 56M  C2   H17  single    0.970  0.020  1.090
 56M  C2   H18  single    0.970  0.020  1.090
 56M  C22  H19  single    0.970  0.020  1.090
 56M  C22  H20  single    0.970  0.020  1.090
 56M  C24  H21  single    0.970  0.020  1.090
 56M  C24  H22  single    0.970  0.020  1.090
 56M  N6   H23  single    0.860  0.020  1.020
 56M  N10  H24  single    0.860  0.020  1.020
 56M  O17  H25  single    0.850  0.020  0.980

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
 56M  N10  C11  C16  116.52  3.000
 56M  C16  C11  C12  118.93  3.000
 56M  N10  C11  C12  124.53  3.000
 56M  H1   C12  C13  120.35  3.000
 56M  H1   C12  C11  119.83  3.000
 56M  C13  C12  C11  119.80  3.000
 56M  S18  C13  C14  119.67  3.000
 56M  C14  C13  C12  121.38  3.000
 56M  S18  C13  C12  118.94  3.000
 56M  H2   C14  C15  119.39  3.000
 56M  H2   C14  C13  121.65  3.000
 56M  C15  C14  C13  118.95  3.000
 56M  H3   C15  C16  119.70  3.000
 56M  H3   C15  C14  119.74  3.000
 56M  C16  C15  C14  120.56  3.000
 56M  O17  C16  C15  123.17  3.000
 56M  O17  C16  C11  116.46  3.000
 56M  C15  C16  C11  120.37  3.000
 56M  C27  C4   C5   122.42  3.000
 56M  C27  C4   C3   130.10  3.000
 56M  C5   C4   C3   107.47  3.000
 56M  C2   C3   C7   125.60  3.000
 56M  C2   C3   C4   127.94  3.000
 56M  C7   C3   C4   106.36  3.000
 56M  N6   C7   C8   122.66  3.000
 56M  C8   C7   C3   129.55  3.000
 56M  N6   C7   C3   107.79  3.000
 56M  N6   C5   C26  120.74  3.000
 56M  N6   C5   C4   107.26  3.000
 56M  C26  C5   C4   131.98  3.000
 56M  O9   C8   N10  123.37  3.000
 56M  N10  C8   C7   114.47  3.000
 56M  O9   C8   C7   122.16  3.000
 56M  H6   C26  H5   108.00  3.000
 56M  H6   C26  H4   108.40  3.000
 56M  H5   C26  H4   107.13  3.000
 56M  H6   C26  C5   110.53  3.000
 56M  H5   C26  C5   111.30  3.000
 56M  H4   C26  C5   111.33  3.000
 56M  H9   C29  H8   109.10  3.000
 56M  H9   C29  H7   107.09  3.000
 56M  H8   C29  H7   108.07  3.000
 56M  H9   C29  C27  112.02  3.000
 56M  H8   C29  C27  109.93  3.000
 56M  H7   C29  C27  110.50  3.000
 56M  H12  C23  H11  108.08  3.000
 56M  H12  C23  H10  108.31  3.000
 56M  H11  C23  H10  107.72  3.000
 56M  H12  C23  C22  111.17  3.000
 56M  H11  C23  C22  109.96  3.000
 56M  H10  C23  C22  111.47  3.000
 56M  H15  C25  H14  108.09  3.000
 56M  H15  C25  H13  107.75  3.000
 56M  H14  C25  H13  108.31  3.000
 56M  H15  C25  C24  109.94  3.000
 56M  H14  C25  C24  111.20  3.000
 56M  H13  C25  C24  111.42  3.000
 56M  H18  C2   H17  107.66  3.000
 56M  H18  C2   H16  107.24  3.000
 56M  H17  C2   H16  107.22  3.000
 56M  H18  C2   C3   111.41  3.000
 56M  H17  C2   C3   111.47  3.000
 56M  H16  C2   C3   111.60  3.000
 56M  H23  N6   C5   122.99  3.000
 56M  H23  N6   C7   125.32  3.000
 56M  C5   N6   C7   111.11  3.000
 56M  H24  N10  C8   117.45  3.000
 56M  H24  N10  C11  114.75  3.000
 56M  C8   N10  C11  127.76  3.000
 56M  S18  N21  C24  119.30  3.000
 56M  C24  N21  C22  119.71  3.000
 56M  S18  N21  C22  119.45  3.000
 56M  H25  O17  C16  111.23  3.000
 56M  O20  S18  O19  119.64  3.000
 56M  O20  S18  N21  107.46  3.000
 56M  O19  S18  N21  107.53  3.000
 56M  O20  S18  C13  107.39  3.000
 56M  N21  S18  C13  106.88  3.000
 56M  O19  S18  C13  107.32  3.000
 56M  O28  C27  C29  119.90  3.000
 56M  C29  C27  C4   119.46  3.000
 56M  O28  C27  C4   120.63  3.000
 56M  H20  C22  H19  105.58  3.000
 56M  H20  C22  N21  107.08  3.000
 56M  H19  C22  N21  110.31  3.000
 56M  H20  C22  C23  110.20  3.000
 56M  H19  C22  C23  109.91  3.000
 56M  N21  C22  C23  113.44  3.000
 56M  H22  C24  H21  105.51  3.000
 56M  H22  C24  N21  110.29  3.000
 56M  H21  C24  N21  106.94  3.000
 56M  H22  C24  C25  110.04  3.000
 56M  H21  C24  C25  110.16  3.000
 56M  N21  C24  C25  113.56  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
 56M  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 56M  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 56M  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 56M  CONST_04  C15  C16  C11  C12     0.00   0.0  0
 56M  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 56M  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 56M  CONST_07  C7   N6   C5   C4      0.00   0.0  0
 56M  CONST_08  N6   C7   C3   C4      0.00   0.0  0
 56M  CONST_09  N6   C5   C4   C3      0.00   0.0  0
 56M  CONST_10  C5   N6   C7   C3      0.00   0.0  0
 56M  CONST_11  C5   C4   C3   C7      0.00   0.0  0
 56M  CONST_12  S18  C13  C12  C11   180.00   0.0  0
 56M  CONST_13  O17  C16  C11  C12   180.00   0.0  0
 56M  CONST_14  N10  C11  C12  C13   180.00   0.0  0
 56M  CONST_15  O17  C16  C15  C14   180.00   0.0  0
 56M  CONST_16  S18  C13  C14  C15   180.00   0.0  0
 56M  CONST_17  N10  C11  C16  C15   180.00   0.0  0
 56M  CONST_18  C8   C7   C3   C4    180.00   0.0  0
 56M  CONST_19  C26  C5   C4   C3    180.00   0.0  0
 56M  CONST_20  C26  C5   N6   C7    180.00   0.0  0
 56M  CONST_21  C27  C4   C3   C7    180.00   0.0  0
 56M  CONST_22  C8   C7   N6   C5    180.00   0.0  0
 56M  CONST_23  C2   C3   C4   C5    180.00   0.0  0
 56M  CONST_24  N6   C5   C4   C27   180.00   0.0  0
 56M  CONST_25  N6   C7   C3   C2    180.00   0.0  0
 56M  CONST_26  H3   C15  C16  C11   180.00   0.0  0
 56M  CONST_27  H2   C14  C13  C12   180.00   0.0  0
 56M  CONST_28  H1   C12  C13  C14   180.00   0.0  0
 56M  CONST_29  H23  N6   C5   C4    180.00   0.0  0
 56M  CONST_30  C7   C8   N10  C11   180.00   0.0  0
 56M  CONST_34  O9   C8   N10  C11     0.00   0.0  0
 56M  Var_01    O19  S18  C13  C12  -152.93  30.0  2
 56M  Var_02    O28  C27  C4   C3    173.01  30.0  2
 56M  Var_03    O9   C8   C7   C3     29.42  30.0  2
 56M  Var_04    H4   C26  C5   C4    -51.96  30.0  2
 56M  Var_05    H16  C2   C3   C4     74.46  30.0  2
 56M  Var_06    C22  N21  S18  C13    83.56  30.0  1
 56M  Var_07    H7   C29  C27  C4     72.03  30.0  3
 56M  Var_08    S18  N21  C22  C23    97.13  30.0  3
 56M  Var_09    H10  C23  C22  N21    58.89  30.0  3
 56M  Var_10    H13  C25  C24  N21   -58.56  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
 56M  plan-1  C4   0.020
 56M  plan-1  C3   0.020
 56M  plan-1  C7   0.020
 56M  plan-1  C5   0.020
 56M  plan-1  C8   0.020
 56M  plan-1  C26  0.020
 56M  plan-1  C2   0.020
 56M  plan-1  N6   0.020
 56M  plan-1  H23  0.020
 56M  plan-1  C27  0.020
 56M  plan-2  C11  0.020
 56M  plan-2  C12  0.020
 56M  plan-2  C13  0.020
 56M  plan-2  C14  0.020
 56M  plan-2  C15  0.020
 56M  plan-2  C16  0.020
 56M  plan-2  N10  0.020
 56M  plan-2  O17  0.020
 56M  plan-2  S18  0.020
 56M  plan-2  H1   0.020
 56M  plan-2  H2   0.020
 56M  plan-2  H3   0.020
 56M  plan-3  C11  0.020
 56M  plan-3  C7   0.020
 56M  plan-3  C8   0.020
 56M  plan-3  N10  0.020
 56M  plan-3  O9   0.020
 56M  plan-3  H24  0.020
 56M  plan-4  C4   0.020
 56M  plan-4  C29  0.020
 56M  plan-4  O28  0.020
 56M  plan-4  C27  0.020

