# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 19:15:56 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3
#
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
 57C  57C  4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide  ligand  62  31  .  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_57C
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
 57C  C15  C  CR16  0  -0.231   2.2017  -2.5327   1.0703
 57C  C14  C  CR16  0  -0.261   3.2133  -2.0579   0.2527
 57C  C12  C  CR16  0  -0.359   1.6465  -0.4654  -0.6736
 57C  C4   C  CR5   0  -0.164  -4.8870   1.2475  -0.0057
 57C  C3   C  CR5   0   0.059  -4.2310   0.1027   0.5470
 57C  C11  C  CR6   0   0.409   0.6329  -0.9479   0.1572
 57C  C16  C  CR16  0  -0.303   0.9246  -1.9915   1.0395
 57C  C13  C  CR6   0  -0.173   2.9154  -1.0115  -0.6073
 57C  C7   C  CR5   0   0.151  -2.8758   0.3235   0.4056
 57C  C5   C  CR5   0   0.368  -3.8918   2.1346  -0.4330
 57C  C8   C  C     0   0.522  -1.7546  -0.5562   0.7493
 57C  C26  C  CH3   0  -0.723  -3.9571   3.4879  -1.0430
 57C  C29  C  CH3   0  -0.809  -7.3438   0.4721   0.0502
 57C  C1   C  CH2   0  -0.432  -4.9282  -2.2911   0.1377
 57C  C23  C  CH2   0  -0.427   3.4511   2.3851   0.7229
 57C  C25  C  CH2   0  -0.447   5.7997   0.0980   1.4824
 57C  C2   C  CH2   0  -0.549  -4.8418  -1.1321   1.1343
 57C  C22  C  CH2   0  -0.317   4.1985   2.1942  -0.5895
 57C  C24  C  CH2   0  -0.308   6.0578   0.6816   0.0975
 57C  N6   N  NR15  0  -0.689  -2.7122   1.5520  -0.1966
 57C  N10  N  NH1   0  -0.773  -0.6146  -0.3390   0.0251
 57C  N21  N  N     0  -0.575   4.8836   0.9107  -0.7409
 57C  O28  O  O     0  -0.424  -6.6692   2.6594  -0.5255
 57C  O9   O  O     0  -0.456  -1.8428  -1.4200   1.6058
 57C  O19  O  OS    0  -0.654   5.2261  -1.3235  -1.7799
 57C  O20  O  OS    0  -0.655   3.5619   0.2830  -2.7678
 57C  S18  S  S     0   1.391   4.2067  -0.3009  -1.6006
 57C  C6   C  CH3   0  -0.668  -5.5946  -3.5153   0.7472
 57C  C9   C  CH2   0  -0.436   4.5771   0.6507   2.2178
 57C  C10  C  CH2   0  -0.449   4.2668   2.1308   1.9885
 57C  H1   H  HCR6  0   0.274   2.4035  -3.3507   1.7487
 57C  H2   H  HCR6  0   0.280   4.2009  -2.4951   0.2892
 57C  H3   H  HCR6  0   0.299   1.4323   0.3378  -1.3688
 57C  H4   H  HCR6  0   0.294   0.1681  -2.3950   1.6902
 57C  H5   H  HCH3  0   0.260  -4.5571   3.4821  -1.9517
 57C  H6   H  HCH3  0   0.261  -4.4107   4.2080  -0.3638
 57C  H7   H  HCH3  0   0.248  -2.9582   3.8412  -1.2964
 57C  H8   H  HCH3  0   0.269  -7.4676   0.2788   1.1174
 57C  H9   H  HCH3  0   0.269  -8.3040   0.7977  -0.3453
 57C  H10  H  HCH3  0   0.261  -7.0685  -0.4699  -0.4230
 57C  H11  H  HCH2  0   0.223  -5.4752  -1.9748  -0.7545
 57C  H12  H  HCH2  0   0.230  -3.9219  -2.5483  -0.2012
 57C  H13  H  HCH2  0   0.240   3.0792   3.4134   0.7239
 57C  H14  H  HCH2  0   0.225   2.5675   1.7408   0.7449
 57C  H15  H  HCH2  0   0.229   5.7166  -0.9901   1.4222
 57C  H16  H  HCH2  0   0.238   6.7016   0.2923   2.0691
 57C  H17  H  HCH2  0   0.257  -4.2525  -1.4529   1.9925
 57C  H18  H  HCH2  0   0.243  -5.8341  -0.9103   1.5243
 57C  H19  H  HCH2  0   0.268   3.5193   2.3404  -1.4282
 57C  H20  H  HCH2  0   0.254   4.9690   2.9638  -0.6856
 57C  H21  H  HCH2  0   0.255   6.5241   1.6636   0.1946
 57C  H22  H  HCH2  0   0.272   6.7765   0.0642  -0.4386
 57C  H23  H  HNR5  0   0.417  -1.8329   2.0267  -0.3363
 57C  H24  H  HNH1  0   0.417  -0.6821   0.2861  -0.7630
 57C  H25  H  HCH3  0   0.220  -5.0529  -3.8555   1.6315
 57C  H26  H  HCH3  0   0.219  -6.6199  -3.2979   1.0519
 57C  H27  H  HCH3  0   0.231  -5.6291  -4.3439   0.0394
 57C  H28  H  HCH2  0   0.223   3.6912   0.0742   1.9382
 57C  H29  H  HCH2  0   0.238   4.7196   0.4674   3.2850
 57C  H30  H  HCH2  0   0.221   5.1843   2.7292   1.9798
 57C  H31  H  HCH2  0   0.239   3.6844   2.4974   2.8368
 57C  C27  C  C     0   0.311  -6.3111   1.5455  -0.1777

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
 57C  C26  C5   single    1.486  0.020  1.486
 57C  C25  C9   single    1.530  0.020  1.530
 57C  C25  C24  single    1.525  0.020  1.525
 57C  C9   C10  single    1.530  0.020  1.530
 57C  C24  N21  single    1.461  0.020  1.461
 57C  C5   N6   aromatic  1.337  0.020  1.337
 57C  C5   C4   aromatic  1.400  0.020  1.400
 57C  N6   C7   aromatic  1.378  0.020  1.378
 57C  O9   C8   double    1.220  0.020  1.220
 57C  O28  C27  double    1.221  0.020  1.221
 57C  C4   C27  single    1.465  0.020  1.465
 57C  C4   C3   aromatic  1.430  0.020  1.430
 57C  C27  C29  single    1.507  0.020  1.507
 57C  C10  C23  single    1.527  0.020  1.527
 57C  C7   C8   single    1.466  0.020  1.466
 57C  C7   C3   aromatic  1.380  0.020  1.380
 57C  O20  S18  double    1.456  0.020  1.456
 57C  N21  C22  single    1.463  0.020  1.463
 57C  N21  S18  single    1.633  0.020  1.633
 57C  C8   N10  single    1.368  0.020  1.368
 57C  C3   C2   single    1.498  0.020  1.498
 57C  C22  C23  single    1.522  0.020  1.522
 57C  S18  C13  single    1.777  0.020  1.777
 57C  S18  O19  double    1.455  0.020  1.455
 57C  C12  C13  aromatic  1.383  0.020  1.383
 57C  C12  C11  aromatic  1.397  0.020  1.397
 57C  C2   C1   single    1.531  0.020  1.531
 57C  N10  C11  single    1.394  0.020  1.394
 57C  C13  C14  aromatic  1.387  0.020  1.387
 57C  C11  C16  aromatic  1.397  0.020  1.397
 57C  C1   C6   single    1.521  0.020  1.521
 57C  C14  C15  aromatic  1.385  0.020  1.385
 57C  C16  C15  aromatic  1.387  0.020  1.387
 57C  C15  H1   single    0.930  0.020  1.080
 57C  C14  H2   single    0.930  0.020  1.080
 57C  C12  H3   single    0.930  0.020  1.080
 57C  C16  H4   single    0.930  0.020  1.080
 57C  C26  H5   single    0.970  0.020  1.090
 57C  C26  H6   single    0.970  0.020  1.090
 57C  C26  H7   single    0.970  0.020  1.090
 57C  C29  H8   single    0.970  0.020  1.090
 57C  C29  H9   single    0.970  0.020  1.090
 57C  C29  H10  single    0.970  0.020  1.090
 57C  C1   H11  single    0.970  0.020  1.090
 57C  C1   H12  single    0.970  0.020  1.090
 57C  C23  H13  single    0.970  0.020  1.090
 57C  C23  H14  single    0.970  0.020  1.090
 57C  C25  H15  single    0.970  0.020  1.090
 57C  C25  H16  single    0.970  0.020  1.090
 57C  C2   H17  single    0.970  0.020  1.090
 57C  C2   H18  single    0.970  0.020  1.090
 57C  C22  H19  single    0.970  0.020  1.090
 57C  C22  H20  single    0.970  0.020  1.090
 57C  C24  H21  single    0.970  0.020  1.090
 57C  C24  H22  single    0.970  0.020  1.090
 57C  N6   H23  single    0.860  0.020  1.020
 57C  N10  H24  single    0.860  0.020  1.020
 57C  C6   H25  single    0.970  0.020  1.090
 57C  C6   H26  single    0.970  0.020  1.090
 57C  C6   H27  single    0.970  0.020  1.090
 57C  C9   H28  single    0.970  0.020  1.090
 57C  C9   H29  single    0.970  0.020  1.090
 57C  C10  H30  single    0.970  0.020  1.090
 57C  C10  H31  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
 57C  H1   C15  C16  118.73  3.000
 57C  H1   C15  C14  119.56  3.000
 57C  C16  C15  C14  121.71  3.000
 57C  H2   C14  C13  121.50  3.000
 57C  H2   C14  C15  120.60  3.000
 57C  C13  C14  C15  117.90  3.000
 57C  H3   C12  C13  120.31  3.000
 57C  H3   C12  C11  119.63  3.000
 57C  C13  C12  C11  120.06  3.000
 57C  C27  C4   C5   121.76  3.000
 57C  C27  C4   C3   130.84  3.000
 57C  C5   C4   C3   107.39  3.000
 57C  C2   C3   C7   124.93  3.000
 57C  C2   C3   C4   128.63  3.000
 57C  C7   C3   C4   106.42  3.000
 57C  N10  C11  C16  124.94  3.000
 57C  C16  C11  C12  118.83  3.000
 57C  N10  C11  C12  116.23  3.000
 57C  H4   C16  C11  121.00  3.000
 57C  H4   C16  C15  119.17  3.000
 57C  C11  C16  C15  119.83  3.000
 57C  S18  C13  C12  118.81  3.000
 57C  C12  C13  C14  121.65  3.000
 57C  S18  C13  C14  119.48  3.000
 57C  N6   C7   C8   123.14  3.000
 57C  C8   C7   C3   129.12  3.000
 57C  N6   C7   C3   107.69  3.000
 57C  N6   C5   C26  120.56  3.000
 57C  N6   C5   C4   107.29  3.000
 57C  C26  C5   C4   132.15  3.000
 57C  O9   C8   N10  122.99  3.000
 57C  N10  C8   C7   114.71  3.000
 57C  O9   C8   C7   122.30  3.000
 57C  H7   C26  H6   108.22  3.000
 57C  H7   C26  H5   108.23  3.000
 57C  H6   C26  H5   107.13  3.000
 57C  H7   C26  C5   110.52  3.000
 57C  H6   C26  C5   111.38  3.000
 57C  H5   C26  C5   111.22  3.000
 57C  H10  C29  H9   108.90  3.000
 57C  H10  C29  H8   107.47  3.000
 57C  H9   C29  H8   107.95  3.000
 57C  H10  C29  C27  112.15  3.000
 57C  H9   C29  C27  109.67  3.000
 57C  H8   C29  C27  110.59  3.000
 57C  H12  C1   H11  106.01  3.000
 57C  H12  C1   C6   109.77  3.000
 57C  H11  C1   C6   109.91  3.000
 57C  H12  C1   C2   109.16  3.000
 57C  H11  C1   C2   109.91  3.000
 57C  C6   C1   C2   111.91  3.000
 57C  H14  C23  H13  106.21  3.000
 57C  H14  C23  C10  108.47  3.000
 57C  H13  C23  C10  109.73  3.000
 57C  H14  C23  C22  109.88  3.000
 57C  H13  C23  C22  106.60  3.000
 57C  C10  C23  C22  115.55  3.000
 57C  H16  C25  H15  105.62  3.000
 57C  H16  C25  C9   109.69  3.000
 57C  H15  C25  C9   108.98  3.000
 57C  H16  C25  C24  106.25  3.000
 57C  H15  C25  C24  110.11  3.000
 57C  C9   C25  C24  115.70  3.000
 57C  H18  C2   H17  105.71  3.000
 57C  H18  C2   C1   109.63  3.000
 57C  H17  C2   C1   108.68  3.000
 57C  H18  C2   C3   110.13  3.000
 57C  H17  C2   C3   109.34  3.000
 57C  C1   C2   C3   113.07  3.000
 57C  H20  C22  H19  106.10  3.000
 57C  H20  C22  N21  106.17  3.000
 57C  H19  C22  N21  109.28  3.000
 57C  H20  C22  C23  109.48  3.000
 57C  H19  C22  C23  109.93  3.000
 57C  N21  C22  C23  115.42  3.000
 57C  H22  C24  H21  105.78  3.000
 57C  H22  C24  N21  109.69  3.000
 57C  H21  C24  N21  104.68  3.000
 57C  H22  C24  C25  110.00  3.000
 57C  H21  C24  C25  109.62  3.000
 57C  N21  C24  C25  116.44  3.000
 57C  H23  N6   C5   122.66  3.000
 57C  H23  N6   C7   125.69  3.000
 57C  C5   N6   C7   111.17  3.000
 57C  H24  N10  C8   117.16  3.000
 57C  H24  N10  C11  113.87  3.000
 57C  C8   N10  C11  128.76  3.000
 57C  S18  N21  C24  121.27  3.000
 57C  S18  N21  C22  120.77  3.000
 57C  C24  N21  C22  117.04  3.000
 57C  O20  S18  O19  119.57  3.000
 57C  O19  S18  N21  107.22  3.000
 57C  O20  S18  N21  107.95  3.000
 57C  O19  S18  C13  107.27  3.000
 57C  N21  S18  C13  107.68  3.000
 57C  O20  S18  C13  106.66  3.000
 57C  H27  C6   H26  107.63  3.000
 57C  H27  C6   H25  107.75  3.000
 57C  H26  C6   H25  107.58  3.000
 57C  H27  C6   C1   111.43  3.000
 57C  H26  C6   C1   111.29  3.000
 57C  H25  C6   C1   110.98  3.000
 57C  H29  C9   H28  105.49  3.000
 57C  H29  C9   C10  109.60  3.000
 57C  H28  C9   C10  107.91  3.000
 57C  H29  C9   C25  107.75  3.000
 57C  H28  C9   C25  109.52  3.000
 57C  C10  C9   C25  116.08  3.000
 57C  H31  C10  H30  105.63  3.000
 57C  H31  C10  C9   108.45  3.000
 57C  H30  C10  C9   111.09  3.000
 57C  H31  C10  C23  107.64  3.000
 57C  H30  C10  C23  110.48  3.000
 57C  C9   C10  C23  113.19  3.000
 57C  O28  C27  C29  119.47  3.000
 57C  C29  C27  C4   120.24  3.000
 57C  O28  C27  C4   120.28  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
 57C  CONST_01  C12  C13  C14  C15     0.00   0.0  0
 57C  CONST_02  C12  C11  C16  C15     0.00   0.0  0
 57C  CONST_03  C11  C12  C13  C14     0.00   0.0  0
 57C  CONST_04  C11  C16  C15  C14     0.00   0.0  0
 57C  CONST_05  C7   N6   C5   C4      0.00   0.0  0
 57C  CONST_06  N6   C7   C3   C4      0.00   0.0  0
 57C  CONST_07  N6   C5   C4   C3      0.00   0.0  0
 57C  CONST_08  C5   N6   C7   C3      0.00   0.0  0
 57C  CONST_09  C13  C12  C11  C16     0.00   0.0  0
 57C  CONST_10  C13  C14  C15  C16     0.00   0.0  0
 57C  CONST_11  C5   C4   C3   C7      0.00   0.0  0
 57C  CONST_12  S18  C13  C14  C15   180.00   0.0  0
 57C  CONST_13  N10  C11  C16  C15   180.00   0.0  0
 57C  CONST_14  C8   C7   C3   C4    180.00   0.0  0
 57C  CONST_15  C26  C5   C4   C3    180.00   0.0  0
 57C  CONST_16  S18  C13  C12  C11   180.00   0.0  0
 57C  CONST_17  N10  C11  C12  C13   180.00   0.0  0
 57C  CONST_18  C26  C5   N6   C7    180.00   0.0  0
 57C  CONST_19  C27  C4   C3   C7    180.00   0.0  0
 57C  CONST_20  C8   C7   N6   C5    180.00   0.0  0
 57C  CONST_21  C2   C3   C4   C5    180.00   0.0  0
 57C  CONST_22  N6   C5   C4   C27   180.00   0.0  0
 57C  CONST_23  N6   C7   C3   C2    180.00   0.0  0
 57C  CONST_24  H3   C12  C13  C14   180.00   0.0  0
 57C  CONST_25  H4   C16  C15  C14   180.00   0.0  0
 57C  CONST_26  H2   C14  C13  C12   180.00   0.0  0
 57C  CONST_27  H23  N6   C5   C4    180.00   0.0  0
 57C  CONST_28  H1   C15  C16  C11   180.00   0.0  0
 57C  CONST_29  C7   C8   N10  C11   180.00   0.0  0
 57C  CONST_30  C8   N10  C11  C12   180.00   0.0  0
 57C  CONST_31  C8   N10  C11  C16     0.00   0.0  0
 57C  CONST_32  H24  N10  C11  C12     0.00   0.0  0
 57C  CONST_33  O9   C8   N10  C11     0.00   0.0  0
 57C  Var_01    N21  S18  C13  C14   -89.64  30.0  2
 57C  Var_02    C1   C2   C3   C4     96.69  30.0  2
 57C  Var_03    O28  C27  C4   C3    170.93  30.0  2
 57C  Var_04    O9   C8   C7   C3    -25.22  30.0  2
 57C  Var_05    H5   C26  C5   C4    -56.31  30.0  2
 57C  Var_06    C6   C1   C2   C3   -178.08  30.0  3
 57C  Var_07    H8   C29  C27  C4     74.39  30.0  3
 57C  Var_08    H25  C6   C1   C2    -58.47  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
 57C  plan-1  C4   0.020
 57C  plan-1  C3   0.020
 57C  plan-1  C7   0.020
 57C  plan-1  C5   0.020
 57C  plan-1  C8   0.020
 57C  plan-1  C26  0.020
 57C  plan-1  C2   0.020
 57C  plan-1  N6   0.020
 57C  plan-1  H23  0.020
 57C  plan-1  C27  0.020
 57C  plan-2  C15  0.020
 57C  plan-2  C14  0.020
 57C  plan-2  C12  0.020
 57C  plan-2  C11  0.020
 57C  plan-2  C16  0.020
 57C  plan-2  C13  0.020
 57C  plan-2  N10  0.020
 57C  plan-2  S18  0.020
 57C  plan-2  H1   0.020
 57C  plan-2  H2   0.020
 57C  plan-2  H3   0.020
 57C  plan-2  H4   0.020
 57C  plan-3  C11  0.020
 57C  plan-3  C7   0.020
 57C  plan-3  C8   0.020
 57C  plan-3  N10  0.020
 57C  plan-3  O9   0.020
 57C  plan-3  H24  0.020
 57C  plan-4  C4   0.020
 57C  plan-4  C29  0.020
 57C  plan-4  O28  0.020
 57C  plan-4  C27  0.020

