# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 06:37:56 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-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(=O)CO)c2CC)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
 57G  57G  N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide  ligand  57  30  .  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_57G
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
 57G  C11  C  CR6   0   0.306   0.9617  -1.7991   0.4558
 57G  C12  C  CR16  0  -0.280   1.9071  -1.0818  -0.2589
 57G  C7   C  CR5   0   0.158  -2.4653  -0.4458  -0.0444
 57G  C1   C  CH3   0  -0.664  -3.0190   2.9261  -0.0733
 57G  C3   C  CR5   0   0.043  -3.4335   0.4744   0.2960
 57G  C4   C  CR5   0  -0.163  -4.6845  -0.0852  -0.1222
 57G  C5   C  CR5   0   0.374  -4.4110  -1.3247  -0.7123
 57G  C8   C  C     0   0.509  -1.0177  -0.3975   0.1730
 57G  C25  C  CH3   0  -0.647   7.0283   1.5917   0.6955
 57G  C27  C  C     0   0.279  -6.0526   0.4226  -0.0171
 57G  O28  O  O     0  -0.415  -6.9817  -0.1495  -0.5555
 57G  C29  C  CH2   0  -0.267  -6.3176   1.6685   0.8013
 57G  C15  C  CR16  0  -0.369   2.7459  -2.9587   1.6072
 57G  C14  C  CR16  0  -0.250   3.6870  -2.2167   0.9170
 57G  C16  C  CR6   0   0.319   1.3872  -2.7483   1.3976
 57G  C13  C  CR6   0  -0.202   3.2598  -1.2761  -0.0108
 57G  C26  C  CH3   0  -0.724  -5.2867  -2.3432  -1.3473
 57G  C23  C  CH3   0  -0.644   3.9868   3.3104  -0.6823
 57G  N6   N  NR15  0  -0.683  -3.0912  -1.5197  -0.6347
 57G  N10  N  NH1   0  -0.759  -0.4112  -1.6228   0.2495
 57G  N21  N  N     0  -0.568   4.6637   1.0539   0.1141
 57G  O9   O  O     0  -0.452  -0.4027   0.6499   0.2776
 57G  O19  O  OS    0  -0.654   5.7018  -0.9799  -0.8824
 57G  O20  O  OS    0  -0.654   3.8289   0.1997  -2.0785
 57G  O17  O  OH1   0  -0.614   0.4337  -3.4249   2.0510
 57G  S18  S  S     0   1.372   4.4414  -0.2536  -0.8382
 57G  O1   O  OH1   0  -0.659  -7.6831   1.9558   0.7720
 57G  H1   H  HCR6  0   0.290   1.5839  -0.3883  -1.0210
 57G  H2   H  HCH3  0   0.221  -3.9024   3.0161  -0.7069
 57G  H3   H  HCH3  0   0.233  -2.8714   3.8826   0.4287
 57G  H4   H  HCH3  0   0.234  -2.1629   2.7481  -0.7229
 57G  H5   H  HCH2  0   0.257  -2.2460   1.7335   1.5304
 57G  H6   H  HCH2  0   0.240  -3.9471   2.0377   1.6625
 57G  H7   H  HCH2  0   0.250   5.8242   0.0177   1.5386
 57G  H8   H  HCH2  0   0.251   5.3080   1.6156   1.9893
 57G  H9   H  HCH3  0   0.230   7.7447   1.5643   1.5169
 57G  H10  H  HCH3  0   0.232   7.4370   1.0095  -0.1285
 57G  H11  H  HCH3  0   0.228   6.9325   2.6269   0.3688
 57G  H12  H  HCH2  0   0.236  -5.9524   1.4841   1.8215
 57G  H13  H  HCH2  0   0.235  -5.7124   2.4918   0.3991
 57G  H14  H  HCR6  0   0.290   3.0697  -3.7021   2.3260
 57G  H15  H  HCR6  0   0.285   4.7383  -2.3908   1.0999
 57G  H16  H  HCH3  0   0.261  -6.0723  -2.6726  -0.6690
 57G  H17  H  HCH3  0   0.261  -5.7756  -1.9481  -2.2368
 57G  H18  H  HCH3  0   0.249  -4.7036  -3.2161  -1.6385
 57G  H19  H  HCH3  0   0.231   4.1311   3.0419  -1.7280
 57G  H20  H  HCH3  0   0.231   3.1850   4.0470  -0.6265
 57G  H21  H  HCH3  0   0.229   4.9004   3.7829  -0.3216
 57G  H22  H  HCH2  0   0.252   3.4738   2.3651   1.1883
 57G  H23  H  HCH2  0   0.253   2.6750   1.6799  -0.1918
 57G  H24  H  HNR5  0   0.419  -2.6229  -2.3089  -1.0543
 57G  H25  H  HNH1  0   0.412  -0.9939  -2.4270   0.4283
 57G  H26  H  HOH1  0   0.488   0.8210  -4.0901   2.6321
 57G  H27  H  HOH1  0   0.460  -7.8246   2.7389   1.3115
 57G  C2   C  CH2   0  -0.556  -3.1627   1.7969   0.9463
 57G  C24  C  CH2   0  -0.292   5.6935   1.0307   1.1533
 57G  C22  C  CH2   0  -0.302   3.6300   2.0884   0.1444

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
 57G  C26  C5   single    1.486  0.020  1.486
 57G  C25  C24  single    1.519  0.020  1.519
 57G  O20  S18  double    1.456  0.020  1.456
 57G  C5   N6   aromatic  1.336  0.020  1.336
 57G  C5   C4   aromatic  1.400  0.020  1.400
 57G  N6   C7   aromatic  1.376  0.020  1.376
 57G  C24  N21  single    1.463  0.020  1.463
 57G  C29  O1   single    1.396  0.020  1.396
 57G  C29  C27  single    1.514  0.020  1.514
 57G  O9   C8   double    1.219  0.020  1.219
 57G  C4   C27  single    1.463  0.020  1.463
 57G  C4   C3   aromatic  1.433  0.020  1.433
 57G  C7   C8   single    1.465  0.020  1.465
 57G  C7   C3   aromatic  1.378  0.020  1.378
 57G  N21  S18  single    1.633  0.020  1.633
 57G  N21  C22  single    1.463  0.020  1.463
 57G  C27  O28  double    1.217  0.020  1.217
 57G  S18  O19  double    1.455  0.020  1.455
 57G  S18  C13  single    1.768  0.020  1.768
 57G  C8   N10  single    1.369  0.020  1.369
 57G  C3   C2   single    1.498  0.020  1.498
 57G  C12  C13  aromatic  1.389  0.020  1.389
 57G  C12  C11  aromatic  1.385  0.020  1.385
 57G  C22  C23  single    1.518  0.020  1.518
 57G  C13  C14  aromatic  1.389  0.020  1.389
 57G  N10  C11  single    1.399  0.020  1.399
 57G  C2   C1   single    1.528  0.020  1.528
 57G  C11  C16  aromatic  1.403  0.020  1.403
 57G  C14  C15  aromatic  1.383  0.020  1.383
 57G  C16  C15  aromatic  1.391  0.020  1.391
 57G  C16  O17  single    1.339  0.020  1.339
 57G  C12  H1   single    0.930  0.020  1.080
 57G  C1   H2   single    0.970  0.020  1.090
 57G  C1   H3   single    0.970  0.020  1.090
 57G  C1   H4   single    0.970  0.020  1.090
 57G  C2   H5   single    0.970  0.020  1.090
 57G  C2   H6   single    0.970  0.020  1.090
 57G  C24  H7   single    0.970  0.020  1.090
 57G  C24  H8   single    0.970  0.020  1.090
 57G  C25  H9   single    0.970  0.020  1.090
 57G  C25  H10  single    0.970  0.020  1.090
 57G  C25  H11  single    0.970  0.020  1.090
 57G  C29  H12  single    0.970  0.020  1.090
 57G  C29  H13  single    0.970  0.020  1.090
 57G  C15  H14  single    0.930  0.020  1.080
 57G  C14  H15  single    0.930  0.020  1.080
 57G  C26  H16  single    0.970  0.020  1.090
 57G  C26  H17  single    0.970  0.020  1.090
 57G  C26  H18  single    0.970  0.020  1.090
 57G  C23  H19  single    0.970  0.020  1.090
 57G  C23  H20  single    0.970  0.020  1.090
 57G  C23  H21  single    0.970  0.020  1.090
 57G  C22  H22  single    0.970  0.020  1.090
 57G  C22  H23  single    0.970  0.020  1.090
 57G  N6   H24  single    0.860  0.020  1.020
 57G  N10  H25  single    0.860  0.020  1.020
 57G  O17  H26  single    0.850  0.020  0.980
 57G  O1   H27  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
 57G  N10  C11  C16  118.79  3.000
 57G  C16  C11  C12  119.31  3.000
 57G  N10  C11  C12  121.89  3.000
 57G  H1   C12  C13  120.49  3.000
 57G  H1   C12  C11  119.50  3.000
 57G  C13  C12  C11  120.01  3.000
 57G  N6   C7   C8   122.61  3.000
 57G  C8   C7   C3   129.46  3.000
 57G  N6   C7   C3   107.90  3.000
 57G  H4   C1   H3   108.16  3.000
 57G  H4   C1   H2   107.67  3.000
 57G  H3   C1   H2   107.73  3.000
 57G  H4   C1   C2   110.56  3.000
 57G  H3   C1   C2   110.72  3.000
 57G  H2   C1   C2   111.86  3.000
 57G  C4   C3   C2   128.99  3.000
 57G  C2   C3   C7   124.71  3.000
 57G  C4   C3   C7   106.29  3.000
 57G  C27  C4   C5   121.35  3.000
 57G  C27  C4   C3   131.29  3.000
 57G  C5   C4   C3   107.35  3.000
 57G  N6   C5   C26  120.46  3.000
 57G  N6   C5   C4   107.32  3.000
 57G  C26  C5   C4   132.22  3.000
 57G  O9   C8   N10  122.72  3.000
 57G  N10  C8   C7   114.62  3.000
 57G  O9   C8   C7   122.66  3.000
 57G  H11  C25  H10  108.32  3.000
 57G  H11  C25  H9   107.90  3.000
 57G  H10  C25  H9   108.07  3.000
 57G  H11  C25  C24  111.35  3.000
 57G  H10  C25  C24  111.14  3.000
 57G  H9   C25  C24  109.95  3.000
 57G  C29  C27  O28  119.50  3.000
 57G  O28  C27  C4   121.27  3.000
 57G  C29  C27  C4   119.21  3.000
 57G  H13  C29  H12  106.42  3.000
 57G  H13  C29  O1   112.16  3.000
 57G  H12  C29  O1   112.27  3.000
 57G  H13  C29  C27  108.82  3.000
 57G  H12  C29  C27  107.79  3.000
 57G  O1   C29  C27  109.23  3.000
 57G  H14  C15  C16  119.71  3.000
 57G  H14  C15  C14  119.72  3.000
 57G  C16  C15  C14  120.56  3.000
 57G  H15  C14  C13  121.42  3.000
 57G  H15  C14  C15  119.40  3.000
 57G  C13  C14  C15  119.18  3.000
 57G  O17  C16  C15  123.06  3.000
 57G  O17  C16  C11  116.95  3.000
 57G  C15  C16  C11  119.98  3.000
 57G  S18  C13  C14  119.92  3.000
 57G  C14  C13  C12  120.92  3.000
 57G  S18  C13  C12  119.10  3.000
 57G  H18  C26  H17  108.21  3.000
 57G  H18  C26  H16  108.08  3.000
 57G  H17  C26  H16  107.14  3.000
 57G  H18  C26  C5   110.37  3.000
 57G  H17  C26  C5   111.41  3.000
 57G  H16  C26  C5   111.50  3.000
 57G  H21  C23  H20  107.85  3.000
 57G  H21  C23  H19  108.27  3.000
 57G  H20  C23  H19  108.25  3.000
 57G  H21  C23  C22  111.46  3.000
 57G  H20  C23  C22  110.07  3.000
 57G  H19  C23  C22  110.83  3.000
 57G  H24  N6   C5   123.25  3.000
 57G  H24  N6   C7   125.29  3.000
 57G  C5   N6   C7   111.12  3.000
 57G  H25  N10  C8   117.85  3.000
 57G  H25  N10  C11  116.11  3.000
 57G  C8   N10  C11  123.74  3.000
 57G  S18  N21  C22  118.83  3.000
 57G  C22  N21  C24  119.60  3.000
 57G  S18  N21  C24  119.82  3.000
 57G  H26  O17  C16  110.89  3.000
 57G  O20  S18  O19  119.60  3.000
 57G  O19  S18  N21  107.42  3.000
 57G  O20  S18  N21  107.75  3.000
 57G  O19  S18  C13  107.72  3.000
 57G  N21  S18  C13  106.33  3.000
 57G  O20  S18  C13  107.31  3.000
 57G  H27  O1   C29  107.45  3.000
 57G  H6   C2   H5   105.46  3.000
 57G  H6   C2   C3   110.51  3.000
 57G  H5   C2   C3   109.49  3.000
 57G  H6   C2   C1   110.07  3.000
 57G  H5   C2   C1   108.77  3.000
 57G  C3   C2   C1   112.30  3.000
 57G  H8   C24  H7   105.63  3.000
 57G  H8   C24  N21  106.69  3.000
 57G  H7   C24  N21  110.47  3.000
 57G  H8   C24  C25  110.09  3.000
 57G  H7   C24  C25  110.12  3.000
 57G  N21  C24  C25  113.49  3.000
 57G  H23  C22  H22  105.32  3.000
 57G  H23  C22  N21  110.32  3.000
 57G  H22  C22  N21  107.47  3.000
 57G  H23  C22  C23  109.82  3.000
 57G  H22  C22  C23  110.52  3.000
 57G  N21  C22  C23  113.07  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
 57G  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 57G  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 57G  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 57G  CONST_04  C15  C16  C11  C12     0.00   0.0  0
 57G  CONST_05  C4   C5   N6   C7      0.00   0.0  0
 57G  CONST_06  C5   C4   C3   C7      0.00   0.0  0
 57G  CONST_07  N6   C5   C4   C3      0.00   0.0  0
 57G  CONST_08  C5   N6   C7   C3      0.00   0.0  0
 57G  CONST_09  N6   C7   C3   C4      0.00   0.0  0
 57G  CONST_10  C13  C12  C11  C16     0.00   0.0  0
 57G  CONST_11  C13  C14  C15  C16     0.00   0.0  0
 57G  CONST_12  S18  C13  C12  C11   180.00   0.0  0
 57G  CONST_13  O17  C16  C11  C12   180.00   0.0  0
 57G  CONST_14  C26  C5   N6   C7    180.00   0.0  0
 57G  CONST_15  C27  C4   C3   C7    180.00   0.0  0
 57G  CONST_16  C5   C4   C3   C2    180.00   0.0  0
 57G  CONST_17  N6   C7   C3   C2    180.00   0.0  0
 57G  CONST_18  C26  C5   C4   C3    180.00   0.0  0
 57G  CONST_19  C8   C7   C3   C4    180.00   0.0  0
 57G  CONST_20  C8   C7   N6   C5    180.00   0.0  0
 57G  CONST_21  N6   C5   C4   C27   180.00   0.0  0
 57G  CONST_22  S18  C13  C14  C15   180.00   0.0  0
 57G  CONST_23  N10  C11  C16  C15   180.00   0.0  0
 57G  CONST_24  O17  C16  C15  C14   180.00   0.0  0
 57G  CONST_25  N10  C11  C12  C13   180.00   0.0  0
 57G  CONST_26  H14  C15  C16  C11   180.00   0.0  0
 57G  CONST_27  H15  C14  C13  C12   180.00   0.0  0
 57G  CONST_28  H24  N6   C7   C3    180.00   0.0  0
 57G  CONST_29  H1   C12  C13  C14   180.00   0.0  0
 57G  CONST_30  C7   C8   N10  C11   180.00   0.0  0
 57G  CONST_34  O9   C8   N10  C11     0.00   0.0  0
 57G  Var_01    O20  S18  C13  C12   -25.91  30.0  1
 57G  Var_02    C1   C2   C3   C7     93.49  30.0  2
 57G  Var_03    C29  C27  C4   C3     -8.59  30.0  2
 57G  Var_04    O9   C8   C7   C3    -26.17  30.0  2
 57G  Var_05    H16  C26  C5   C4    -56.34  30.0  2
 57G  Var_06    O1   C29  C27  C4   -179.35  30.0  2
 57G  Var_07    C13  S18  N21  C24    89.24  30.0  3
 57G  Var_08    H2   C1   C2   C3     57.06  30.0  3
 57G  Var_09    C23  C22  N21  C24    92.91  30.0  3
 57G  Var_10    S18  N21  C24  C25    92.98  30.0  3
 57G  Var_11    H9   C25  C24  N21   178.92  30.0  3
 57G  Var_12    H19  C23  C22  N21    60.21  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
 57G  plan-1  C7   0.020
 57G  plan-1  C3   0.020
 57G  plan-1  C4   0.020
 57G  plan-1  C5   0.020
 57G  plan-1  C8   0.020
 57G  plan-1  C27  0.020
 57G  plan-1  C26  0.020
 57G  plan-1  N6   0.020
 57G  plan-1  H24  0.020
 57G  plan-1  C2   0.020
 57G  plan-2  C11  0.020
 57G  plan-2  C12  0.020
 57G  plan-2  C15  0.020
 57G  plan-2  C14  0.020
 57G  plan-2  C16  0.020
 57G  plan-2  C13  0.020
 57G  plan-2  N10  0.020
 57G  plan-2  O17  0.020
 57G  plan-2  S18  0.020
 57G  plan-2  H1   0.020
 57G  plan-2  H14  0.020
 57G  plan-2  H15  0.020
 57G  plan-3  C11  0.020
 57G  plan-3  C7   0.020
 57G  plan-3  C8   0.020
 57G  plan-3  N10  0.020
 57G  plan-3  O9   0.020
 57G  plan-3  H25  0.020
 57G  plan-4  C4   0.020
 57G  plan-4  C27  0.020
 57G  plan-4  O28  0.020
 57G  plan-4  C29  0.020

