# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 09:10:51 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide
#   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(N)=O)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
 L28  L28  N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide  ligand  55  29  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L28
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
 L28  C15  C  CR16  0  -0.363   2.3178  -3.0607   0.4127
 L28  C14  C  CR16  0  -0.254   3.2969  -2.1566   0.0378
 L28  C12  C  CR16  0  -0.311   1.5791  -0.5050  -0.3956
 L28  C4   C  CR5   0  -0.213  -5.0678   0.3963  -0.0129
 L28  C3   C  CR5   0   0.078  -3.8058   0.8938  -0.4438
 L28  C11  C  CR6   0   0.322   0.5950  -1.4062  -0.0124
 L28  C16  C  CR6   0   0.303   0.9796  -2.6976   0.3974
 L28  C13  C  CR6   0  -0.188   2.9168  -0.8842  -0.3582
 L28  C7   C  CR5   0   0.146  -2.8564   0.0168   0.0408
 L28  C5   C  CR5   0   0.358  -4.8427  -0.7674   0.7141
 L28  C8   C  C     0   0.515  -1.3996   0.0693  -0.1009
 L28  C26  C  CH3   0  -0.765  -5.7679  -1.7090   1.4019
 L28  C23  C  CH3   0  -0.647   7.1966   0.9430   0.8402
 L28  C25  C  CH3   0  -0.646   4.4017   3.4055   0.9111
 L28  C2   C  CH2   0  -0.517  -3.5541   2.1486  -1.2188
 L28  N6   N  NR15  0  -0.689  -3.5162  -0.9817   0.7185
 L28  N10  N  NH1   0  -0.760  -0.7753  -1.1417  -0.0221
 L28  N21  N  N     0  -0.570   4.7133   0.9563   0.5716
 L28  O28  O  O     0  -0.485  -6.6044   1.5625  -1.3888
 L28  O9   O  O     0  -0.458  -0.8050   1.1214  -0.2743
 L28  O19  O  OS    0  -0.655   5.2634  -0.4544  -1.4042
 L28  O20  O  OS    0  -0.653   3.5059   1.3382  -1.5808
 L28  O17  O  OH1   0  -0.623  -0.0108  -3.5319   0.7488
 L28  S18  S  S     0   1.376   4.1617   0.2902  -0.8116
 L28  N1   N  NH2   0  -0.808  -7.3325   0.8465   0.6164
 L28  H1   H  HCR6  0   0.290   2.5996  -4.0595   0.7221
 L28  H2   H  HCR6  0   0.284   4.3335  -2.4642   0.0477
 L28  H3   H  HCR6  0   0.300   1.3023   0.4760  -0.7424
 L28  H4   H  HCH3  0   0.268  -5.2896  -2.6760   1.5541
 L28  H5   H  HCH3  0   0.263  -6.0657  -1.3382   2.3842
 L28  H6   H  HCH3  0   0.267  -6.6736  -1.8711   0.8215
 L28  H7   H  HCH3  0   0.226  -2.7136   3.2977   0.4185
 L28  H8   H  HCH3  0   0.227  -3.3601   4.2857  -0.8938
 L28  H9   H  HCH3  0   0.220  -4.4574   3.4938   0.2335
 L28  H10  H  HCH3  0   0.228   7.2391   2.0181   1.0113
 L28  H11  H  HCH3  0   0.229   7.9988   0.4809   1.4166
 L28  H12  H  HCH3  0   0.232   7.3869   0.7562  -0.2152
 L28  H13  H  HCH3  0   0.231   4.3343   3.6087  -0.1565
 L28  H14  H  HCH3  0   0.231   3.7856   4.1360   1.4366
 L28  H15  H  HCH3  0   0.229   5.4349   3.5563   1.2240
 L28  H16  H  HCH2  0   0.237  -2.6090   2.0721  -1.7549
 L28  H17  H  HCH2  0   0.243  -4.3326   2.2750  -1.9689
 L28  H18  H  HCH2  0   0.251   5.8604  -0.7166   1.1401
 L28  H19  H  HCH2  0   0.252   5.6978   0.5395   2.3314
 L28  H20  H  HCH2  0   0.252   3.9641   1.8122   2.2982
 L28  H21  H  HCH2  0   0.251   2.8718   1.8958   0.9484
 L28  H22  H  HNR5  0   0.411  -3.0855  -1.7320   1.2366
 L28  H23  H  HNH1  0   0.413  -1.3583  -1.9645  -0.0269
 L28  H24  H  HOH1  0   0.491   0.3312  -4.3977   1.0011
 L28  H25  H  HNH2  0   0.407  -7.1138   0.5674   1.5572
 L28  H26  H  HNH2  0   0.400  -8.2373   1.2643   0.4679
 L28  C27  C  C     0   0.427  -6.3824   0.9858  -0.3301
 L28  C22  C  CH2   0  -0.293   5.8574   0.3671   1.2664
 L28  C1   C  CH3   0  -0.662  -3.5194   3.3775  -0.3108
 L28  C24  C  CH2   0  -0.297   3.9232   1.9986   1.2240

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
 L28  C23  C22  single    1.519  0.020  1.519
 L28  C26  C5   single    1.489  0.020  1.489
 L28  O19  S18  double    1.456  0.020  1.456
 L28  N6   C5   aromatic  1.344  0.020  1.344
 L28  N6   C7   aromatic  1.375  0.020  1.375
 L28  C5   C4   aromatic  1.390  0.020  1.390
 L28  C22  N21  single    1.462  0.020  1.462
 L28  O9   C8   double    1.221  0.020  1.221
 L28  O28  C27  double    1.226  0.020  1.226
 L28  N21  S18  single    1.631  0.020  1.631
 L28  N21  C24  single    1.462  0.020  1.462
 L28  S18  O20  double    1.456  0.020  1.456
 L28  S18  C13  single    1.771  0.020  1.771
 L28  C7   C8   single    1.465  0.020  1.465
 L28  C7   C3   aromatic  1.380  0.020  1.380
 L28  C4   C27  single    1.475  0.020  1.475
 L28  C4   C3   aromatic  1.423  0.020  1.423
 L28  C8   N10  single    1.365  0.020  1.365
 L28  C27  N1   single    1.348  0.020  1.348
 L28  C12  C13  aromatic  1.391  0.020  1.391
 L28  C12  C11  aromatic  1.388  0.020  1.388
 L28  C3   C2   single    1.496  0.020  1.496
 L28  C24  C25  single    1.519  0.020  1.519
 L28  C13  C14  aromatic  1.386  0.020  1.386
 L28  N10  C11  single    1.396  0.020  1.396
 L28  C11  C16  aromatic  1.408  0.020  1.408
 L28  C2   C1   single    1.528  0.020  1.528
 L28  C14  C15  aromatic  1.384  0.020  1.384
 L28  C16  C15  aromatic  1.387  0.020  1.387
 L28  C16  O17  single    1.342  0.020  1.342
 L28  C15  H1   single    0.930  0.020  1.080
 L28  C14  H2   single    0.930  0.020  1.080
 L28  C12  H3   single    0.930  0.020  1.080
 L28  C26  H4   single    0.970  0.020  1.090
 L28  C26  H5   single    0.970  0.020  1.090
 L28  C26  H6   single    0.970  0.020  1.090
 L28  C1   H7   single    0.970  0.020  1.090
 L28  C1   H8   single    0.970  0.020  1.090
 L28  C1   H9   single    0.970  0.020  1.090
 L28  C23  H10  single    0.970  0.020  1.090
 L28  C23  H11  single    0.970  0.020  1.090
 L28  C23  H12  single    0.970  0.020  1.090
 L28  C25  H13  single    0.970  0.020  1.090
 L28  C25  H14  single    0.970  0.020  1.090
 L28  C25  H15  single    0.970  0.020  1.090
 L28  C2   H16  single    0.970  0.020  1.090
 L28  C2   H17  single    0.970  0.020  1.090
 L28  C22  H18  single    0.970  0.020  1.090
 L28  C22  H19  single    0.970  0.020  1.090
 L28  C24  H20  single    0.970  0.020  1.090
 L28  C24  H21  single    0.970  0.020  1.090
 L28  N6   H22  single    0.860  0.020  1.020
 L28  N10  H23  single    0.860  0.020  1.020
 L28  O17  H24  single    0.850  0.020  0.980
 L28  N1   H25  single    0.860  0.020  1.020
 L28  N1   H26  single    0.860  0.020  1.020

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
 L28  H1   C15  C16  119.72  3.000
 L28  H1   C15  C14  119.71  3.000
 L28  C16  C15  C14  120.57  3.000
 L28  H2   C14  C13  121.78  3.000
 L28  H2   C14  C15  119.33  3.000
 L28  C13  C14  C15  118.88  3.000
 L28  H3   C12  C13  120.29  3.000
 L28  H3   C12  C11  119.87  3.000
 L28  C13  C12  C11  119.82  3.000
 L28  C27  C4   C5   126.23  3.000
 L28  C27  C4   C3   125.83  3.000
 L28  C5   C4   C3   107.90  3.000
 L28  C2   C3   C7   126.80  3.000
 L28  C2   C3   C4   126.81  3.000
 L28  C7   C3   C4   106.35  3.000
 L28  N10  C11  C16  116.36  3.000
 L28  C16  C11  C12  118.81  3.000
 L28  N10  C11  C12  124.82  3.000
 L28  O17  C16  C11  116.41  3.000
 L28  O17  C16  C15  123.14  3.000
 L28  C11  C16  C15  120.45  3.000
 L28  S18  C13  C12  119.24  3.000
 L28  C12  C13  C14  121.46  3.000
 L28  S18  C13  C14  119.30  3.000
 L28  N6   C7   C8   123.43  3.000
 L28  C8   C7   C3   128.86  3.000
 L28  N6   C7   C3   107.72  3.000
 L28  N6   C5   C26  120.74  3.000
 L28  N6   C5   C4   107.16  3.000
 L28  C26  C5   C4   132.10  3.000
 L28  O9   C8   N10  123.38  3.000
 L28  N10  C8   C7   114.68  3.000
 L28  O9   C8   C7   121.94  3.000
 L28  H6   C26  H5   107.68  3.000
 L28  H6   C26  H4   107.92  3.000
 L28  H5   C26  H4   107.20  3.000
 L28  H6   C26  C5   111.42  3.000
 L28  H5   C26  C5   111.75  3.000
 L28  H4   C26  C5   110.68  3.000
 L28  H12  C23  H11  108.13  3.000
 L28  H12  C23  H10  108.34  3.000
 L28  H11  C23  H10  107.85  3.000
 L28  H12  C23  C22  111.17  3.000
 L28  H11  C23  C22  109.86  3.000
 L28  H10  C23  C22  111.38  3.000
 L28  H15  C25  H14  107.73  3.000
 L28  H15  C25  H13  108.32  3.000
 L28  H14  C25  H13  108.21  3.000
 L28  H15  C25  C24  111.58  3.000
 L28  H14  C25  C24  110.08  3.000
 L28  H13  C25  C24  110.81  3.000
 L28  H17  C2   H16  106.83  3.000
 L28  H17  C2   C1   109.41  3.000
 L28  H16  C2   C1   109.22  3.000
 L28  H17  C2   C3   109.52  3.000
 L28  H16  C2   C3   110.00  3.000
 L28  C1   C2   C3   111.74  3.000
 L28  H22  N6   C5   122.81  3.000
 L28  H22  N6   C7   126.05  3.000
 L28  C5   N6   C7   110.87  3.000
 L28  H23  N10  C8   117.35  3.000
 L28  H23  N10  C11  114.39  3.000
 L28  C8   N10  C11  128.15  3.000
 L28  S18  N21  C24  119.13  3.000
 L28  C24  N21  C22  119.88  3.000
 L28  S18  N21  C22  120.19  3.000
 L28  H24  O17  C16  111.40  3.000
 L28  O20  S18  O19  119.60  3.000
 L28  O20  S18  N21  107.84  3.000
 L28  O19  S18  N21  107.34  3.000
 L28  O20  S18  C13  107.22  3.000
 L28  N21  S18  C13  106.94  3.000
 L28  O19  S18  C13  107.28  3.000
 L28  H26  N1   H25  116.63  3.000
 L28  H26  N1   C27  119.11  3.000
 L28  H25  N1   C27  122.16  3.000
 L28  N1   C27  O28  121.82  3.000
 L28  N1   C27  C4   115.83  3.000
 L28  O28  C27  C4   122.35  3.000
 L28  H19  C22  H18  105.69  3.000
 L28  H19  C22  N21  106.61  3.000
 L28  H18  C22  N21  110.33  3.000
 L28  H19  C22  C23  110.06  3.000
 L28  H18  C22  C23  109.98  3.000
 L28  N21  C22  C23  113.81  3.000
 L28  H9   C1   H8   107.67  3.000
 L28  H9   C1   H7   108.04  3.000
 L28  H8   C1   H7   108.10  3.000
 L28  H9   C1   C2   111.27  3.000
 L28  H8   C1   C2   110.81  3.000
 L28  H7   C1   C2   110.82  3.000
 L28  H21  C24  H20  105.58  3.000
 L28  H21  C24  N21  109.92  3.000
 L28  H20  C24  N21  107.30  3.000
 L28  H21  C24  C25  109.80  3.000
 L28  H20  C24  C25  110.45  3.000
 L28  N21  C24  C25  113.48  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
 L28  CONST_01  C12  C13  C14  C15    0.00   0.0  0
 L28  CONST_02  C12  C11  C16  C15    0.00   0.0  0
 L28  CONST_03  C11  C12  C13  C14    0.00   0.0  0
 L28  CONST_04  C11  C16  C15  C14    0.00   0.0  0
 L28  CONST_05  C7   N6   C5   C4     0.00   0.0  0
 L28  CONST_06  N6   C7   C3   C4     0.00   0.0  0
 L28  CONST_07  C5   N6   C7   C3     0.00   0.0  0
 L28  CONST_08  N6   C5   C4   C3     0.00   0.0  0
 L28  CONST_09  C13  C12  C11  C16    0.00   0.0  0
 L28  CONST_10  C13  C14  C15  C16    0.00   0.0  0
 L28  CONST_11  C5   C4   C3   C7     0.00   0.0  0
 L28  CONST_12  S18  C13  C14  C15  180.00   0.0  0
 L28  CONST_13  N10  C11  C16  C15  180.00   0.0  0
 L28  CONST_14  O17  C16  C15  C14  180.00   0.0  0
 L28  CONST_15  O17  C16  C11  C12  180.00   0.0  0
 L28  CONST_16  C8   C7   C3   C4   180.00   0.0  0
 L28  CONST_17  C26  C5   C4   C3   180.00   0.0  0
 L28  CONST_18  S18  C13  C12  C11  180.00   0.0  0
 L28  CONST_19  N10  C11  C12  C13  180.00   0.0  0
 L28  CONST_20  C26  C5   N6   C7   180.00   0.0  0
 L28  CONST_21  C27  C4   C3   C7   180.00   0.0  0
 L28  CONST_22  C8   C7   N6   C5   180.00   0.0  0
 L28  CONST_23  C2   C3   C4   C5   180.00   0.0  0
 L28  CONST_24  N6   C5   C4   C27  180.00   0.0  0
 L28  CONST_25  N6   C7   C3   C2   180.00   0.0  0
 L28  CONST_26  H3   C12  C13  C14  180.00   0.0  0
 L28  CONST_27  H2   C14  C13  C12  180.00   0.0  0
 L28  CONST_28  H22  N6   C5   C4   180.00   0.0  0
 L28  CONST_29  H1   C15  C16  C11  180.00   0.0  0
 L28  CONST_30  C7   C8   N10  C11  180.00   0.0  0
 L28  CONST_32  C8   N10  C11  C16  180.00   0.0  0
 L28  CONST_34  O9   C8   N10  C11    0.00   0.0  0
 L28  CONST_35  H25  N1   C27  C4     0.00   0.0  0
 L28  CONST_36  H26  N1   C27  C4   180.00   0.0  0
 L28  Var_01    O19  S18  C13  C14   31.99  30.0  2
 L28  Var_02    C1   C2   C3   C4    82.23  30.0  2
 L28  Var_03    O9   C8   C7   C3    25.91  30.0  2
 L28  Var_04    O28  C27  C4   C3    32.38  30.0  2
 L28  Var_05    H4   C26  C5   C4   159.48  30.0  2
 L28  Var_06    C22  N21  S18  C13   91.01  30.0  3
 L28  Var_07    H7   C1   C2   C3    61.42  30.0  3
 L28  Var_08    S18  N21  C22  C23   90.87  30.0  3
 L28  Var_09    H10  C23  C22  N21   58.93  30.0  3
 L28  Var_10    H13  C25  C24  N21   61.23  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
 L28  plan-1  C4   0.020
 L28  plan-1  C3   0.020
 L28  plan-1  C7   0.020
 L28  plan-1  C5   0.020
 L28  plan-1  C8   0.020
 L28  plan-1  C26  0.020
 L28  plan-1  C2   0.020
 L28  plan-1  N6   0.020
 L28  plan-1  H22  0.020
 L28  plan-1  C27  0.020
 L28  plan-2  C15  0.020
 L28  plan-2  C14  0.020
 L28  plan-2  C12  0.020
 L28  plan-2  C11  0.020
 L28  plan-2  C16  0.020
 L28  plan-2  C13  0.020
 L28  plan-2  N10  0.020
 L28  plan-2  O17  0.020
 L28  plan-2  S18  0.020
 L28  plan-2  H1   0.020
 L28  plan-2  H2   0.020
 L28  plan-2  H3   0.020
 L28  plan-3  C11  0.020
 L28  plan-3  C7   0.020
 L28  plan-3  C8   0.020
 L28  plan-3  N10  0.020
 L28  plan-3  O9   0.020
 L28  plan-3  H23  0.020
 L28  plan-4  C4   0.020
 L28  plan-4  O28  0.020
 L28  plan-4  N1   0.020
 L28  plan-4  H25  0.020
 L28  plan-4  H26  0.020
 L28  plan-4  C27  0.020

