# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 04:02:04 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c([nH]c(C)c1C(C)=O)C(=O)n2ccc3ccc(cc23)[S](=O)(=O)NC
#
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
 57E  57E  1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide  ligand  48  27  .  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_57E
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
 57E  C1   C  CH3   0  -0.655   2.8959  -0.0693   2.5431
 57E  C2   C  CH2   0  -0.560   2.8306  -0.9476   1.2922
 57E  C3   C  CR5   0   0.028   3.2092  -0.1829   0.0602
 57E  C4   C  CR5   0  -0.159   4.5105   0.2740  -0.3160
 57E  C5   C  CR5   0   0.383   4.3528   1.1507  -1.3978
 57E  C7   C  CR5   0   0.183   2.3247   0.4204  -0.8150
 57E  C11  C  CR56  0   0.393  -1.1693  -0.8063  -0.3233
 57E  C12  C  CR16  0  -0.270  -2.0957   0.1712   0.0039
 57E  C13  C  CR6   0  -0.226  -3.3645  -0.2687   0.3523
 57E  C14  C  CR16  0  -0.244  -3.7154  -1.6230   0.3811
 57E  C15  C  CR16  0  -0.324  -2.7776  -2.5822   0.0555
 57E  C17  C  CR15  0  -0.377  -0.3135  -2.8995  -0.6764
 57E  C22  C  CH3   0  -0.529  -5.9639   0.4770  -1.5276
 57E  C26  C  CH3   0  -0.723   5.3373   1.8988  -2.2212
 57E  C27  C  C     0   0.315   5.8310  -0.0649   0.2205
 57E  O28  O  O     0  -0.421   6.8152   0.5717  -0.1176
 57E  C8   C  C     0   0.478   0.8702   0.4783  -0.8978
 57E  C29  C  CH3   0  -0.804   5.9784  -1.2317   1.1611
 57E  N6   N  NR15  0  -0.660   3.0473   1.2291  -1.6581
 57E  N10  N  NR5   0  -0.624   0.1736  -0.7059  -0.6691
 57E  O9   O  O     0  -0.418   0.2780   1.4998  -1.1759
 57E  C6   C  CR15  0  -0.021   0.6602  -1.9888  -0.8924
 57E  C16  C  CR56  0   0.058  -1.4925  -2.1773  -0.3006
 57E  O19  O  OS    0  -0.657  -5.6734   0.3023   1.4393
 57E  O20  O  OS    0  -0.658  -3.9308   2.1146   1.2822
 57E  N21  N  NC1   0  -0.708  -5.2261   1.4437  -0.7256
 57E  H1   H  HCH3  0   0.225   3.8878   0.3569   2.6940
 57E  H2   H  HCH3  0   0.233   2.1903   0.7587   2.4704
 57E  H3   H  HCH3  0   0.239   2.6440  -0.6506   3.4300
 57E  H4   H  HCH2  0   0.256   3.4662  -1.8232   1.4144
 57E  H5   H  HCH2  0   0.260   1.8177  -1.3357   1.2041
 57E  H6   H  HCR6  0   0.299  -1.8496   1.2222  -0.0084
 57E  H7   H  HCR6  0   0.284  -4.7121  -1.9247   0.6705
 57E  H8   H  HCR6  0   0.270  -3.0375  -3.6319   0.0853
 57E  H9   H  HCR5  0   0.270  -0.2154  -3.9675  -0.7832
 57E  H10  H  HCH3  0   0.238  -5.3734  -0.3985  -1.8112
 57E  H11  H  HCH3  0   0.259  -6.8528   0.1488  -0.9957
 57E  H12  H  HCH3  0   0.271  -6.2809   0.9818  -2.4362
 57E  H13  H  HCH3  0   0.261   6.1022   1.2372  -2.6245
 57E  H14  H  HCH3  0   0.250   4.8387   2.3928  -3.0540
 57E  H15  H  HCH3  0   0.263   5.8467   2.6582  -1.6295
 57E  H16  H  HCH3  0   0.262   5.5132  -2.1301   0.7553
 57E  H17  H  HCH3  0   0.269   7.0330  -1.4312   1.3394
 57E  H18  H  HCH3  0   0.266   5.5052  -1.0248   2.1221
 57E  H19  H  HNR5  0   0.421   2.6492   1.7588  -2.4199
 57E  H20  H  HCR5  0   0.321   1.6766  -2.1359  -1.2187
 57E  H21  H  HNC1  0   0.415  -4.5684   2.0041  -1.2558
 57E  S18  S  S     0   1.369  -4.5961   0.9542   0.7124

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
 57E  C17  C6   aromatic  1.351  0.020  1.351
 57E  C17  C16  aromatic  1.433  0.020  1.433
 57E  C1   C2   single    1.530  0.020  1.530
 57E  C6   N10  aromatic  1.390  0.020  1.390
 57E  C15  C16  aromatic  1.394  0.020  1.394
 57E  C15  C14  aromatic  1.380  0.020  1.380
 57E  C16  C11  aromatic  1.409  0.020  1.409
 57E  C2   C3   single    1.499  0.020  1.499
 57E  C14  C13  aromatic  1.399  0.020  1.399
 57E  N10  C11  aromatic  1.390  0.020  1.390
 57E  N10  C8   single    1.393  0.020  1.393
 57E  C11  C12  aromatic  1.386  0.020  1.386
 57E  C29  C27  single    1.506  0.020  1.506
 57E  C3   C4   aromatic  1.430  0.020  1.430
 57E  C3   C7   aromatic  1.383  0.020  1.383
 57E  O28  C27  double    1.220  0.020  1.220
 57E  C27  C4   single    1.465  0.020  1.465
 57E  C4   C5   aromatic  1.401  0.020  1.401
 57E  C8   C7   single    1.458  0.020  1.458
 57E  C8   O9   double    1.213  0.020  1.213
 57E  C7   N6   aromatic  1.374  0.020  1.374
 57E  C13  C12  aromatic  1.387  0.020  1.387
 57E  C13  S18  single    1.773  0.020  1.773
 57E  C5   N6   aromatic  1.334  0.020  1.334
 57E  C5   C26  single    1.486  0.020  1.486
 57E  O20  S18  double    1.454  0.020  1.454
 57E  S18  N21  single    1.644  0.020  1.644
 57E  S18  O19  double    1.454  0.020  1.454
 57E  N21  C22  single    1.457  0.020  1.457
 57E  C1   H1   single    0.970  0.020  1.090
 57E  C1   H2   single    0.970  0.020  1.090
 57E  C1   H3   single    0.970  0.020  1.090
 57E  C2   H4   single    0.970  0.020  1.090
 57E  C2   H5   single    0.970  0.020  1.090
 57E  C12  H6   single    0.930  0.020  1.080
 57E  C14  H7   single    0.930  0.020  1.080
 57E  C15  H8   single    0.930  0.020  1.080
 57E  C17  H9   single    0.930  0.020  1.080
 57E  C22  H10  single    0.970  0.020  1.090
 57E  C22  H11  single    0.970  0.020  1.090
 57E  C22  H12  single    0.970  0.020  1.090
 57E  C26  H13  single    0.970  0.020  1.090
 57E  C26  H14  single    0.970  0.020  1.090
 57E  C26  H15  single    0.970  0.020  1.090
 57E  C29  H16  single    0.970  0.020  1.090
 57E  C29  H17  single    0.970  0.020  1.090
 57E  C29  H18  single    0.970  0.020  1.090
 57E  N6   H19  single    0.860  0.020  1.020
 57E  C6   H20  single    0.930  0.020  1.080
 57E  N21  H21  single    0.890  0.020  1.040

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
 57E  H3   C1   H2   108.04  3.000
 57E  H3   C1   H1   107.83  3.000
 57E  H2   C1   H1   107.53  3.000
 57E  H3   C1   C2   110.44  3.000
 57E  H2   C1   C2   110.72  3.000
 57E  H1   C1   C2   112.12  3.000
 57E  H5   C2   H4   105.41  3.000
 57E  H5   C2   C3   110.52  3.000
 57E  H4   C2   C3   110.80  3.000
 57E  H5   C2   C1   108.10  3.000
 57E  H4   C2   C1   110.18  3.000
 57E  C3   C2   C1   111.62  3.000
 57E  C7   C3   C4   106.04  3.000
 57E  C7   C3   C2   125.55  3.000
 57E  C4   C3   C2   127.54  3.000
 57E  C27  C4   C5   121.93  3.000
 57E  C5   C4   C3   107.50  3.000
 57E  C27  C4   C3   130.56  3.000
 57E  N6   C5   C26  120.73  3.000
 57E  C26  C5   C4   131.94  3.000
 57E  N6   C5   C4   107.32  3.000
 57E  N6   C7   C8   117.81  3.000
 57E  N6   C7   C3   107.99  3.000
 57E  C8   C7   C3   133.74  3.000
 57E  C16  C11  N10  107.21  3.000
 57E  N10  C11  C12  130.80  3.000
 57E  C16  C11  C12  121.95  3.000
 57E  H6   C12  C13  121.34  3.000
 57E  H6   C12  C11  122.11  3.000
 57E  C13  C12  C11  116.55  3.000
 57E  S18  C13  C14  119.29  3.000
 57E  S18  C13  C12  117.88  3.000
 57E  C14  C13  C12  122.78  3.000
 57E  H7   C14  C15  119.72  3.000
 57E  H7   C14  C13  120.46  3.000
 57E  C15  C14  C13  119.82  3.000
 57E  H8   C15  C16  120.70  3.000
 57E  H8   C15  C14  120.30  3.000
 57E  C16  C15  C14  119.00  3.000
 57E  H9   C17  C16  126.90  3.000
 57E  H9   C17  C6   125.92  3.000
 57E  C16  C17  C6   107.17  3.000
 57E  H12  C22  H11  108.12  3.000
 57E  H12  C22  H10  108.22  3.000
 57E  H11  C22  H10  109.08  3.000
 57E  H12  C22  N21  107.44  3.000
 57E  H11  C22  N21  110.19  3.000
 57E  H10  C22  N21  113.62  3.000
 57E  H15  C26  H14  108.25  3.000
 57E  H15  C26  H13  107.24  3.000
 57E  H14  C26  H13  108.30  3.000
 57E  H15  C26  C5   111.10  3.000
 57E  H14  C26  C5   110.42  3.000
 57E  H13  C26  C5   111.40  3.000
 57E  C29  C27  O28  119.89  3.000
 57E  O28  C27  C4   120.33  3.000
 57E  C29  C27  C4   119.75  3.000
 57E  O9   C8   N10  120.62  3.000
 57E  O9   C8   C7   122.25  3.000
 57E  N10  C8   C7   117.12  3.000
 57E  H18  C29  H17  108.11  3.000
 57E  H18  C29  H16  107.40  3.000
 57E  H17  C29  H16  108.87  3.000
 57E  H18  C29  C27  111.15  3.000
 57E  H17  C29  C27  109.84  3.000
 57E  H16  C29  C27  111.36  3.000
 57E  H19  N6   C7   124.37  3.000
 57E  H19  N6   C5   124.34  3.000
 57E  C7   N6   C5   111.13  3.000
 57E  C6   N10  C8   125.68  3.000
 57E  C8   N10  C11  125.83  3.000
 57E  C6   N10  C11  108.15  3.000
 57E  H20  C6   N10  120.32  3.000
 57E  H20  C6   C17  129.52  3.000
 57E  N10  C6   C17  110.13  3.000
 57E  C17  C16  C15  132.79  3.000
 57E  C15  C16  C11  119.90  3.000
 57E  C17  C16  C11  107.31  3.000
 57E  H21  N21  S18  111.92  3.000
 57E  H21  N21  C22  114.04  3.000
 57E  S18  N21  C22  118.55  3.000
 57E  N21  S18  O20  106.29  3.000
 57E  N21  S18  O19  106.66  3.000
 57E  O20  S18  O19  120.07  3.000
 57E  O19  S18  C13  107.88  3.000
 57E  N21  S18  C13  107.09  3.000
 57E  O20  S18  C13  108.20  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
 57E  CONST_01  N6   C5   C4   C3     0.00   0.0  0
 57E  CONST_02  C5   N6   C7   C3     0.00   0.0  0
 57E  CONST_03  N6   C7   C3   C4     0.00   0.0  0
 57E  CONST_04  C7   N6   C5   C4     0.00   0.0  0
 57E  CONST_05  C7   C3   C4   C5     0.00   0.0  0
 57E  CONST_06  C6   C17  C16  C11    0.00   0.0  0
 57E  CONST_07  C14  C15  C16  C11    0.00   0.0  0
 57E  CONST_08  C17  C6   N10  C11    0.00   0.0  0
 57E  CONST_09  C14  C13  C12  C11    0.00   0.0  0
 57E  CONST_10  C17  C16  C11  C12  180.00   0.0  0
 57E  CONST_11  C15  C16  C11  C12    0.00   0.0  0
 57E  CONST_12  C6   N10  C11  C12  180.00   0.0  0
 57E  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 57E  CONST_14  C16  C15  C14  C13    0.00   0.0  0
 57E  CONST_15  C16  C11  C12  C13    0.00   0.0  0
 57E  CONST_16  N10  C11  C12  C13  180.00   0.0  0
 57E  CONST_17  C17  C16  C15  C14  180.00   0.0  0
 57E  CONST_18  C6   C17  C16  C15  180.00   0.0  0
 57E  CONST_19  N10  C11  C16  C15  180.00   0.0  0
 57E  CONST_20  N10  C11  C16  C17    0.00   0.0  0
 57E  CONST_21  C16  C17  C6   N10    0.00   0.0  0
 57E  CONST_22  C16  C11  N10  C6     0.00   0.0  0
 57E  CONST_23  C5   C4   C3   C2   180.00   0.0  0
 57E  CONST_24  N6   C7   C3   C2   180.00   0.0  0
 57E  CONST_25  C26  C5   C4   C3   180.00   0.0  0
 57E  CONST_26  C8   C7   C3   C4   180.00   0.0  0
 57E  CONST_27  C8   C7   N6   C5   180.00   0.0  0
 57E  CONST_28  C27  C4   C3   C7   180.00   0.0  0
 57E  CONST_29  C26  C5   N6   C7   180.00   0.0  0
 57E  CONST_30  S18  C13  C12  C11  180.00   0.0  0
 57E  CONST_31  C8   N10  C11  C12    0.00   0.0  0
 57E  CONST_32  S18  C13  C14  C15  180.00   0.0  0
 57E  CONST_33  C8   N10  C6   C17  180.00   0.0  0
 57E  CONST_34  N6   C5   C4   C27  180.00   0.0  0
 57E  CONST_35  C16  C11  N10  C8   180.00   0.0  0
 57E  CONST_38  H19  N6   C7   C3   180.00   0.0  0
 57E  CONST_39  H9   C17  C16  C11  180.00   0.0  0
 57E  CONST_40  H8   C15  C16  C11  180.00   0.0  0
 57E  CONST_41  H20  C6   N10  C11  180.00   0.0  0
 57E  CONST_42  H7   C14  C13  C12  180.00   0.0  0
 57E  CONST_43  H6   C12  C13  C14  180.00   0.0  0
 57E  Var_01    N10  C8   C7   C3   -43.04  30.0  2
 57E  Var_02    C4   C3   C2   C1    71.68  30.0  2
 57E  Var_03    C29  C27  C4   C3    11.90  30.0  2
 57E  Var_04    O20  S18  C13  C12  -31.07  30.0  2
 57E  Var_05    H13  C26  C5   C4    52.97  30.0  2
 57E  Var_06    C22  N21  S18  C13   64.74  30.0  3
 57E  Var_07    H1   C1   C2   C3   -58.16  30.0  3
 57E  Var_08    H16  C29  C27  C4    50.80  30.0  3
 57E  Var_09    H10  C22  N21  S18  -59.38  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
 57E  plan-1  C2   0.020
 57E  plan-1  C3   0.020
 57E  plan-1  C4   0.020
 57E  plan-1  C5   0.020
 57E  plan-1  C7   0.020
 57E  plan-1  C26  0.020
 57E  plan-1  C27  0.020
 57E  plan-1  C8   0.020
 57E  plan-1  N6   0.020
 57E  plan-1  H19  0.020
 57E  plan-2  C7   0.020
 57E  plan-2  C11  0.020
 57E  plan-2  C12  0.020
 57E  plan-2  C13  0.020
 57E  plan-2  C14  0.020
 57E  plan-2  C15  0.020
 57E  plan-2  C17  0.020
 57E  plan-2  C8   0.020
 57E  plan-2  N10  0.020
 57E  plan-2  O9   0.020
 57E  plan-2  C6   0.020
 57E  plan-2  C16  0.020
 57E  plan-2  H6   0.020
 57E  plan-2  H7   0.020
 57E  plan-2  H8   0.020
 57E  plan-2  H9   0.020
 57E  plan-2  H20  0.020
 57E  plan-2  S18  0.020
 57E  plan-3  C4   0.020
 57E  plan-3  C27  0.020
 57E  plan-3  O28  0.020
 57E  plan-3  C29  0.020

