# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 04:58:17 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[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
 L40  L40  4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide  ligand  49  26  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L40
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
 L40  C15  C  CR16  0  -0.299   3.3306  -2.6205  -0.9264
 L40  C14  C  CR16  0  -0.235   4.1594  -1.6444  -0.4009
 L40  C12  C  CR16  0  -0.248   2.2096  -0.4905   0.4396
 L40  C4   C  CR5   0  -0.165  -4.3907  -0.1285   0.0748
 L40  C3   C  CR5   0   0.046  -3.2057   0.3644  -0.5610
 L40  C11  C  CR6   0   0.327   1.3912  -1.4601  -0.1256
 L40  C16  C  CR6   0   0.078   1.9448  -2.5450  -0.8162
 L40  C13  C  CR6   0  -0.228   3.5832  -0.5820   0.2809
 L40  C7   C  CR5   0   0.152  -2.1507  -0.3280  -0.0043
 L40  C5   C  CR5   0   0.370  -3.9937  -1.0998   1.0032
 L40  C8   C  C     0   0.510  -0.7201  -0.2442  -0.2987
 L40  C26  C  CH3   0  -0.723  -4.7592  -1.9242   1.9746
 L40  C29  C  CH3   0  -0.805  -6.1861   1.3141  -1.0761
 L40  C2   C  CH2   0  -0.547  -3.0692   1.4132  -1.6222
 L40  N6   N  NR15  0  -0.684  -2.6643  -1.2046   0.9253
 L40  N10  N  NH1   0  -0.775  -0.0009  -1.3673   0.0182
 L40  N21  N  NC1   0  -0.707   4.6455   1.8990  -0.2155
 L40  O28  O  O     0  -0.426  -6.6709  -0.3699   0.5027
 L40  O9   O  O     0  -0.448  -0.2022   0.7459  -0.7866
 L40  O19  O  OS    0  -0.657   3.9437   1.2722   2.0883
 L40  O20  O  OS    0  -0.657   5.9654   0.2051   1.0277
 L40  C17  C  CH3   0  -0.747   1.0706  -3.5950  -1.4296
 L40  S18  S  S     0   1.370   4.6076   0.7124   0.9221
 L40  H1   H  HCR6  0   0.268   3.7712  -3.4591  -1.4499
 L40  H2   H  HCR6  0   0.282   5.2312  -1.7242  -0.5179
 L40  H3   H  HCR6  0   0.290   1.7721   0.3163   1.0104
 L40  H4   H  HCH3  0   0.261  -5.4485  -2.5975   1.4667
 L40  H5   H  HCH3  0   0.247  -4.0813  -2.5250   2.5794
 L40  H6   H  HCH3  0   0.260  -5.3522  -1.3024   2.6430
 L40  H7   H  HCH3  0   0.268  -6.0039   0.9964  -2.1043
 L40  H8   H  HCH3  0   0.267  -7.2459   1.5382  -0.9724
 L40  H9   H  HCH3  0   0.260  -5.6153   2.2267  -0.9107
 L40  H10  H  HCH3  0   0.231  -2.8015   3.5537  -1.8383
 L40  H11  H  HCH3  0   0.220  -3.6941   3.1050  -0.3877
 L40  H12  H  HCH3  0   0.235  -1.9530   2.8556  -0.4571
 L40  H13  H  HCH2  0   0.252  -2.2148   1.1778  -2.2562
 L40  H14  H  HCH2  0   0.246  -3.9373   1.4027  -2.2786
 L40  H15  H  HCH3  0   0.241   2.6630   1.9616  -1.0271
 L40  H16  H  HCH3  0   0.259   2.9801   3.0413   0.3456
 L40  H17  H  HCH3  0   0.272   3.6657   3.4038  -1.2324
 L40  H18  H  HNR5  0   0.418  -2.1168  -1.7742   1.5532
 L40  H19  H  HNH1  0   0.412  -0.5015  -2.2339   0.1414
 L40  H20  H  HNC1  0   0.415   5.1943   1.6264  -1.0235
 L40  H21  H  HCH3  0   0.258   0.5143  -4.1560  -0.6755
 L40  H22  H  HCH3  0   0.259   0.3391  -3.1548  -2.1090
 L40  H23  H  HCH3  0   0.265   1.6632  -4.3134  -1.9920
 L40  C27  C  C     0   0.313  -5.7995   0.2220  -0.1145
 L40  C22  C  CH3   0  -0.534   3.4115   2.5983  -0.5481
 L40  C1   C  CH3   0  -0.665  -2.8711   2.8131  -1.0410

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
 L40  C17  C16  single    1.498  0.020  1.498
 L40  C1   C2   single    1.529  0.020  1.529
 L40  C15  C16  aromatic  1.392  0.020  1.392
 L40  C15  C14  aromatic  1.384  0.020  1.384
 L40  C16  C11  aromatic  1.400  0.020  1.400
 L40  C2   C3   single    1.498  0.020  1.498
 L40  C14  C13  aromatic  1.388  0.020  1.388
 L40  C11  N10  single    1.403  0.020  1.403
 L40  C11  C12  aromatic  1.389  0.020  1.389
 L40  N10  C8   single    1.371  0.020  1.371
 L40  C29  C27  single    1.506  0.020  1.506
 L40  O28  C27  double    1.221  0.020  1.221
 L40  C27  C4   single    1.464  0.020  1.464
 L40  C3   C4   aromatic  1.432  0.020  1.432
 L40  C3   C7   aromatic  1.379  0.020  1.379
 L40  C4   C5   aromatic  1.401  0.020  1.401
 L40  C8   C7   single    1.463  0.020  1.463
 L40  C8   O9   double    1.219  0.020  1.219
 L40  C13  C12  aromatic  1.386  0.020  1.386
 L40  C13  S18  single    1.771  0.020  1.771
 L40  C7   N6   aromatic  1.377  0.020  1.377
 L40  C5   N6   aromatic  1.336  0.020  1.336
 L40  C5   C26  single    1.486  0.020  1.486
 L40  O19  S18  double    1.454  0.020  1.454
 L40  S18  N21  single    1.644  0.020  1.644
 L40  S18  O20  double    1.453  0.020  1.453
 L40  N21  C22  single    1.457  0.020  1.457
 L40  C15  H1   single    0.930  0.020  1.080
 L40  C14  H2   single    0.930  0.020  1.080
 L40  C12  H3   single    0.930  0.020  1.080
 L40  C26  H4   single    0.970  0.020  1.090
 L40  C26  H5   single    0.970  0.020  1.090
 L40  C26  H6   single    0.970  0.020  1.090
 L40  C29  H7   single    0.970  0.020  1.090
 L40  C29  H8   single    0.970  0.020  1.090
 L40  C29  H9   single    0.970  0.020  1.090
 L40  C1   H10  single    0.970  0.020  1.090
 L40  C1   H11  single    0.970  0.020  1.090
 L40  C1   H12  single    0.970  0.020  1.090
 L40  C2   H13  single    0.970  0.020  1.090
 L40  C2   H14  single    0.970  0.020  1.090
 L40  C22  H15  single    0.970  0.020  1.090
 L40  C22  H16  single    0.970  0.020  1.090
 L40  C22  H17  single    0.970  0.020  1.090
 L40  N6   H18  single    0.860  0.020  1.020
 L40  N10  H19  single    0.860  0.020  1.020
 L40  N21  H20  single    0.890  0.020  1.040
 L40  C17  H21  single    0.970  0.020  1.090
 L40  C17  H22  single    0.970  0.020  1.090
 L40  C17  H23  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
 L40  H1   C15  C16  119.05  3.000
 L40  H1   C15  C14  119.09  3.000
 L40  C16  C15  C14  121.85  3.000
 L40  H2   C14  C13  121.42  3.000
 L40  H2   C14  C15  120.04  3.000
 L40  C13  C14  C15  118.54  3.000
 L40  H3   C12  C13  120.73  3.000
 L40  H3   C12  C11  119.83  3.000
 L40  C13  C12  C11  119.43  3.000
 L40  C27  C4   C5   121.63  3.000
 L40  C5   C4   C3   107.35  3.000
 L40  C27  C4   C3   131.02  3.000
 L40  C2   C3   C7   124.58  3.000
 L40  C7   C3   C4   106.32  3.000
 L40  C2   C3   C4   129.10  3.000
 L40  N10  C11  C16  119.63  3.000
 L40  N10  C11  C12  119.79  3.000
 L40  C16  C11  C12  120.57  3.000
 L40  C17  C16  C11  120.96  3.000
 L40  C11  C16  C15  118.34  3.000
 L40  C17  C16  C15  120.70  3.000
 L40  S18  C13  C12  118.92  3.000
 L40  S18  C13  C14  119.82  3.000
 L40  C12  C13  C14  121.23  3.000
 L40  N6   C7   C8   122.48  3.000
 L40  N6   C7   C3   107.86  3.000
 L40  C8   C7   C3   129.64  3.000
 L40  N6   C5   C26  120.48  3.000
 L40  C26  C5   C4   132.19  3.000
 L40  N6   C5   C4   107.33  3.000
 L40  O9   C8   N10  122.35  3.000
 L40  O9   C8   C7   122.85  3.000
 L40  N10  C8   C7   114.81  3.000
 L40  H6   C26  H5   108.25  3.000
 L40  H6   C26  H4   107.14  3.000
 L40  H5   C26  H4   108.16  3.000
 L40  H6   C26  C5   111.41  3.000
 L40  H5   C26  C5   110.38  3.000
 L40  H4   C26  C5   111.35  3.000
 L40  H9   C29  H8   108.87  3.000
 L40  H9   C29  H7   107.43  3.000
 L40  H8   C29  H7   108.20  3.000
 L40  H9   C29  C27  112.10  3.000
 L40  H8   C29  C27  109.79  3.000
 L40  H7   C29  C27  110.34  3.000
 L40  H14  C2   H13  105.80  3.000
 L40  H14  C2   C1   109.97  3.000
 L40  H13  C2   C1   108.51  3.000
 L40  H14  C2   C3   110.35  3.000
 L40  H13  C2   C3   109.41  3.000
 L40  C1   C2   C3   112.56  3.000
 L40  H18  N6   C5   123.22  3.000
 L40  H18  N6   C7   125.24  3.000
 L40  C5   N6   C7   111.14  3.000
 L40  H19  N10  C8   118.16  3.000
 L40  H19  N10  C11  116.64  3.000
 L40  C8   N10  C11  123.45  3.000
 L40  H20  N21  S18  111.70  3.000
 L40  H20  N21  C22  113.92  3.000
 L40  S18  N21  C22  119.00  3.000
 L40  H23  C17  H22  108.04  3.000
 L40  H23  C17  H21  107.17  3.000
 L40  H22  C17  H21  107.20  3.000
 L40  H23  C17  C16  110.90  3.000
 L40  H22  C17  C16  111.32  3.000
 L40  H21  C17  C16  112.00  3.000
 L40  O20  S18  O19  120.18  3.000
 L40  O20  S18  N21  106.30  3.000
 L40  O19  S18  N21  106.71  3.000
 L40  O20  S18  C13  108.16  3.000
 L40  N21  S18  C13  106.88  3.000
 L40  O19  S18  C13  107.92  3.000
 L40  O28  C27  C29  119.42  3.000
 L40  O28  C27  C4   120.36  3.000
 L40  C29  C27  C4   120.22  3.000
 L40  H17  C22  H16  107.96  3.000
 L40  H17  C22  H15  108.42  3.000
 L40  H16  C22  H15  109.03  3.000
 L40  H17  C22  N21  107.54  3.000
 L40  H16  C22  N21  110.12  3.000
 L40  H15  C22  N21  113.61  3.000
 L40  H12  C1   H11  107.73  3.000
 L40  H12  C1   H10  108.17  3.000
 L40  H11  C1   H10  107.72  3.000
 L40  H12  C1   C2   110.42  3.000
 L40  H11  C1   C2   112.03  3.000
 L40  H10  C1   C2   110.62  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
 L40  CONST_01  C12  C11  C16  C15     0.00   0.0  0
 L40  CONST_02  C12  C13  C14  C15     0.00   0.0  0
 L40  CONST_03  C11  C16  C15  C14     0.00   0.0  0
 L40  CONST_04  C11  C12  C13  C14     0.00   0.0  0
 L40  CONST_05  N6   C7   C3   C4      0.00   0.0  0
 L40  CONST_06  C7   N6   C5   C4      0.00   0.0  0
 L40  CONST_07  N6   C5   C4   C3      0.00   0.0  0
 L40  CONST_08  C5   N6   C7   C3      0.00   0.0  0
 L40  CONST_09  C13  C14  C15  C16     0.00   0.0  0
 L40  CONST_10  C13  C12  C11  C16     0.00   0.0  0
 L40  CONST_11  C5   C4   C3   C7      0.00   0.0  0
 L40  CONST_12  N10  C11  C16  C15   180.00   0.0  0
 L40  CONST_13  S18  C13  C14  C15   180.00   0.0  0
 L40  CONST_14  C17  C16  C15  C14   180.00   0.0  0
 L40  CONST_15  C17  C16  C11  C12   180.00   0.0  0
 L40  CONST_16  C8   C7   C3   C4    180.00   0.0  0
 L40  CONST_17  C26  C5   C4   C3    180.00   0.0  0
 L40  CONST_18  S18  C13  C12  C11   180.00   0.0  0
 L40  CONST_19  N10  C11  C12  C13   180.00   0.0  0
 L40  CONST_20  C27  C4   C3   C7    180.00   0.0  0
 L40  CONST_21  C26  C5   N6   C7    180.00   0.0  0
 L40  CONST_22  C2   C3   C4   C5    180.00   0.0  0
 L40  CONST_23  C8   C7   N6   C5    180.00   0.0  0
 L40  CONST_24  N6   C5   C4   C27   180.00   0.0  0
 L40  CONST_25  N6   C7   C3   C2    180.00   0.0  0
 L40  CONST_26  H3   C12  C13  C14   180.00   0.0  0
 L40  CONST_27  H2   C14  C13  C12   180.00   0.0  0
 L40  CONST_28  H18  N6   C5   C4    180.00   0.0  0
 L40  CONST_29  H1   C15  C16  C11   180.00   0.0  0
 L40  CONST_30  C7   C8   N10  C11   180.00   0.0  0
 L40  CONST_34  O9   C8   N10  C11     0.00   0.0  0
 L40  Var_01    O19  S18  C13  C14  -151.50  30.0  2
 L40  Var_02    C1   C2   C3   C4     90.93  30.0  2
 L40  Var_03    C29  C27  C4   C3     -2.95  30.0  2
 L40  Var_04    N10  C8   C7   C3   -155.94  30.0  2
 L40  Var_05    H21  C17  C16  C15   115.45  30.0  2
 L40  Var_06    H4   C26  C5   C4     63.84  30.0  2
 L40  Var_07    C22  N21  S18  C13    64.33  30.0  3
 L40  Var_08    H7   C29  C27  C4     69.51  30.0  3
 L40  Var_09    H10  C1   C2   C3   -178.53  30.0  3
 L40  Var_10    H15  C22  N21  S18   -65.91  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
 L40  plan-1  C4   0.020
 L40  plan-1  C3   0.020
 L40  plan-1  C7   0.020
 L40  plan-1  C5   0.020
 L40  plan-1  C8   0.020
 L40  plan-1  C26  0.020
 L40  plan-1  C2   0.020
 L40  plan-1  N6   0.020
 L40  plan-1  H18  0.020
 L40  plan-1  C27  0.020
 L40  plan-2  C15  0.020
 L40  plan-2  C14  0.020
 L40  plan-2  C12  0.020
 L40  plan-2  C11  0.020
 L40  plan-2  C16  0.020
 L40  plan-2  C13  0.020
 L40  plan-2  N10  0.020
 L40  plan-2  C17  0.020
 L40  plan-2  S18  0.020
 L40  plan-2  H1   0.020
 L40  plan-2  H2   0.020
 L40  plan-2  H3   0.020
 L40  plan-3  C11  0.020
 L40  plan-3  C7   0.020
 L40  plan-3  C8   0.020
 L40  plan-3  N10  0.020
 L40  plan-3  O9   0.020
 L40  plan-3  H19  0.020
 L40  plan-4  C4   0.020
 L40  plan-4  C29  0.020
 L40  plan-4  O28  0.020
 L40  plan-4  C27  0.020

