# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 03:35:09 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc2cccc(c2)C(N)=O
#
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
 56Y  56Y  4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide  ligand  48  25  .  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_56Y
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
 56Y  C1   C  CH3   0  -0.653  -3.8401  -2.0296  -1.4275
 56Y  C2   C  CH2   0  -0.557  -3.0959  -1.7262  -0.1261
 56Y  C3   C  CR5   0   0.022  -2.7960  -0.2656   0.0212
 56Y  C4   C  CR5   0  -0.163  -3.7118   0.8085   0.2839
 56Y  C5   C  CR5   0   0.367  -3.0128   2.0056   0.1025
 56Y  C6   C  CR6   0   0.139   2.7375  -1.4103  -0.0261
 56Y  C11  C  CH2   0  -0.407   1.4575  -1.8651  -0.6834
 56Y  C14  C  CR16  0  -0.302   3.4773  -2.2873   0.7594
 56Y  C26  C  CH3   0  -0.724  -3.4164   3.4273   0.2631
 56Y  C27  C  C     0   0.307  -5.1049   0.7835   0.7230
 56Y  C29  C  CH3   0  -0.802  -5.6999  -0.5058   1.2289
 56Y  C7   C  CR5   0   0.178  -1.5919   0.3222  -0.2870
 56Y  C8   C  C     0   0.489  -0.2970  -0.1951  -0.7783
 56Y  N6   N  NR15  0  -0.657  -1.7625   1.6832  -0.2467
 56Y  N10  N  NT    0  -0.442   0.2755  -1.2289  -0.1233
 56Y  O28  O  O     0  -0.429  -5.7783   1.8025   0.7224
 56Y  O9   O  O     0  -0.499   0.2171   0.3342  -1.7600
 56Y  C9   C  CR16  0  -0.324   3.1887  -0.1036  -0.1802
 56Y  C10  C  CR6   0  -0.016   4.3653   0.3251   0.4246
 56Y  C12  C  CR16  0  -0.297   5.0911  -0.5651   1.2157
 56Y  C13  C  CR16  0  -0.228   4.6455  -1.8661   1.3809
 56Y  O16  O  O     0  -0.481   3.9659   2.5919  -0.1450
 56Y  N17  N  NH2   0  -0.816   6.0675   2.0393   0.4409
 56Y  C16  C  CH3   0  -0.545  -0.0599  -1.6465   1.2230
 56Y  H1   H  HCH3  0   0.234  -4.0602  -3.0947  -1.5051
 56Y  H2   H  HCH3  0   0.222  -4.7834  -1.4880  -1.4980
 56Y  H3   H  HCH3  0   0.229  -3.2352  -1.7478  -2.2899
 56Y  H4   H  HCH2  0   0.247  -3.6650  -2.1007   0.7249
 56Y  H5   H  HCH2  0   0.256  -2.1684  -2.2974  -0.1312
 56Y  H6   H  HCH2  0   0.281   1.4892  -1.6716  -1.7538
 56Y  H7   H  HCH2  0   0.272   1.3473  -2.9447  -0.5555
 56Y  H8   H  HCR6  0   0.263   3.1370  -3.3076   0.8923
 56Y  H9   H  HCH3  0   0.257  -3.8201   3.6167   1.2568
 56Y  H10  H  HCH3  0   0.247  -2.5610   4.0852   0.1141
 56Y  H11  H  HCH3  0   0.258  -4.1871   3.7052  -0.4543
 56Y  H12  H  HCH3  0   0.260  -5.0617  -0.9657   1.9838
 56Y  H13  H  HCH3  0   0.265  -6.6799  -0.3171   1.6629
 56Y  H14  H  HCH3  0   0.263  -5.8217  -1.2290   0.4213
 56Y  H15  H  HNR5  0   0.414  -1.0283   2.3535  -0.4196
 56Y  H16  H  HCR6  0   0.260   2.6241   0.5880  -0.7914
 56Y  H17  H  HCR6  0   0.259   5.9932  -0.2556   1.7273
 56Y  H18  H  HCR6  0   0.265   5.2039  -2.5514   2.0043
 56Y  H19  H  HNH2  0   0.413   6.7634   1.3364   0.6171
 56Y  H20  H  HNH2  0   0.405   6.3972   2.9804   0.2994
 56Y  H21  H  HCH3  0   0.262   0.8217  -1.5762   1.8625
 56Y  H22  H  HCH3  0   0.271  -0.8287  -1.0109   1.6488
 56Y  H23  H  HCH3  0   0.245  -0.4090  -2.6800   1.2393
 56Y  C15  C  C     0   0.492   4.7780   1.7493   0.2136

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
 56Y  N17  C15  single    1.341  0.020  1.341
 56Y  O16  C15  double    1.224  0.020  1.224
 56Y  C15  C10  single    1.498  0.020  1.498
 56Y  C10  C9   aromatic  1.391  0.020  1.391
 56Y  C10  C12  aromatic  1.395  0.020  1.395
 56Y  C9   C6   aromatic  1.391  0.020  1.391
 56Y  C16  N10  single    1.449  0.020  1.449
 56Y  C12  C13  aromatic  1.385  0.020  1.385
 56Y  C26  C5   single    1.487  0.020  1.487
 56Y  C6   C11  single    1.509  0.020  1.509
 56Y  C6   C14  aromatic  1.390  0.020  1.390
 56Y  C11  N10  single    1.455  0.020  1.455
 56Y  N10  C8   single    1.351  0.020  1.351
 56Y  N6   C5   aromatic  1.338  0.020  1.338
 56Y  N6   C7   aromatic  1.372  0.020  1.372
 56Y  C5   C4   aromatic  1.398  0.020  1.398
 56Y  C13  C14  aromatic  1.389  0.020  1.389
 56Y  C7   C8   single    1.478  0.020  1.478
 56Y  C7   C3   aromatic  1.375  0.020  1.375
 56Y  C8   O9   double    1.228  0.020  1.228
 56Y  C4   C27  single    1.461  0.020  1.461
 56Y  C4   C3   aromatic  1.436  0.020  1.436
 56Y  O28  C27  double    1.221  0.020  1.221
 56Y  C27  C29  single    1.507  0.020  1.507
 56Y  C3   C2   single    1.498  0.020  1.498
 56Y  C2   C1   single    1.530  0.020  1.530
 56Y  C1   H1   single    0.970  0.020  1.090
 56Y  C1   H2   single    0.970  0.020  1.090
 56Y  C1   H3   single    0.970  0.020  1.090
 56Y  C2   H4   single    0.970  0.020  1.090
 56Y  C2   H5   single    0.970  0.020  1.090
 56Y  C11  H6   single    0.970  0.020  1.090
 56Y  C11  H7   single    0.970  0.020  1.090
 56Y  C14  H8   single    0.930  0.020  1.080
 56Y  C26  H9   single    0.970  0.020  1.090
 56Y  C26  H10  single    0.970  0.020  1.090
 56Y  C26  H11  single    0.970  0.020  1.090
 56Y  C29  H12  single    0.970  0.020  1.090
 56Y  C29  H13  single    0.970  0.020  1.090
 56Y  C29  H14  single    0.970  0.020  1.090
 56Y  N6   H15  single    0.860  0.020  1.020
 56Y  C9   H16  single    0.930  0.020  1.080
 56Y  C12  H17  single    0.930  0.020  1.080
 56Y  C13  H18  single    0.930  0.020  1.080
 56Y  N17  H19  single    0.860  0.020  1.020
 56Y  N17  H20  single    0.860  0.020  1.020
 56Y  C16  H21  single    0.970  0.020  1.090
 56Y  C16  H22  single    0.970  0.020  1.090
 56Y  C16  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
 56Y  H3   C1   H2   107.49  3.000
 56Y  H3   C1   H1   107.95  3.000
 56Y  H2   C1   H1   107.82  3.000
 56Y  H3   C1   C2   110.60  3.000
 56Y  H2   C1   C2   112.18  3.000
 56Y  H1   C1   C2   110.64  3.000
 56Y  H5   C2   H4   105.55  3.000
 56Y  H5   C2   C3   109.95  3.000
 56Y  H4   C2   C3   111.26  3.000
 56Y  H5   C2   C1   107.83  3.000
 56Y  H4   C2   C1   110.00  3.000
 56Y  C3   C2   C1   111.99  3.000
 56Y  C7   C3   C4   106.25  3.000
 56Y  C4   C3   C2   128.28  3.000
 56Y  C7   C3   C2   124.75  3.000
 56Y  C27  C4   C5   122.04  3.000
 56Y  C27  C4   C3   130.57  3.000
 56Y  C5   C4   C3   107.33  3.000
 56Y  N6   C5   C26  120.83  3.000
 56Y  N6   C5   C4   107.15  3.000
 56Y  C26  C5   C4   132.00  3.000
 56Y  C9   C6   C14  118.85  3.000
 56Y  C14  C6   C11  120.48  3.000
 56Y  C9   C6   C11  120.66  3.000
 56Y  H7   C11  H6   107.09  3.000
 56Y  H7   C11  N10  107.76  3.000
 56Y  H6   C11  N10  108.94  3.000
 56Y  H7   C11  C6   109.41  3.000
 56Y  H6   C11  C6   110.50  3.000
 56Y  N10  C11  C6   112.94  3.000
 56Y  H8   C14  C13  119.67  3.000
 56Y  H8   C14  C6   119.73  3.000
 56Y  C13  C14  C6   120.60  3.000
 56Y  H11  C26  H10  108.15  3.000
 56Y  H11  C26  H9   107.12  3.000
 56Y  H10  C26  H9   108.10  3.000
 56Y  H11  C26  C5   111.41  3.000
 56Y  H10  C26  C5   110.46  3.000
 56Y  H9   C26  C5   111.44  3.000
 56Y  O28  C27  C29  119.75  3.000
 56Y  C29  C27  C4   119.47  3.000
 56Y  O28  C27  C4   120.75  3.000
 56Y  H14  C29  H13  108.04  3.000
 56Y  H14  C29  H12  107.35  3.000
 56Y  H13  C29  H12  108.92  3.000
 56Y  H14  C29  C27  111.27  3.000
 56Y  H13  C29  C27  109.94  3.000
 56Y  H12  C29  C27  111.23  3.000
 56Y  N6   C7   C8   117.75  3.000
 56Y  C8   C7   C3   133.79  3.000
 56Y  N6   C7   C3   107.97  3.000
 56Y  O9   C8   N10  122.68  3.000
 56Y  O9   C8   C7   118.79  3.000
 56Y  N10  C8   C7   118.54  3.000
 56Y  H15  N6   C7   124.29  3.000
 56Y  H15  N6   C5   124.38  3.000
 56Y  C7   N6   C5   111.28  3.000
 56Y  C16  N10  C8   124.95  3.000
 56Y  C8   N10  C11  119.49  3.000
 56Y  C16  N10  C11  114.83  3.000
 56Y  H16  C9   C10  119.35  3.000
 56Y  H16  C9   C6   119.59  3.000
 56Y  C10  C9   C6   121.05  3.000
 56Y  C12  C10  C9   119.36  3.000
 56Y  C12  C10  C15  122.92  3.000
 56Y  C9   C10  C15  117.71  3.000
 56Y  H17  C12  C13  118.72  3.000
 56Y  H17  C12  C10  121.29  3.000
 56Y  C13  C12  C10  119.98  3.000
 56Y  H18  C13  C12  119.85  3.000
 56Y  H18  C13  C14  120.00  3.000
 56Y  C12  C13  C14  120.15  3.000
 56Y  H20  N17  H19  116.85  3.000
 56Y  H20  N17  C15  119.54  3.000
 56Y  H19  N17  C15  122.99  3.000
 56Y  H23  C16  H22  108.80  3.000
 56Y  H23  C16  H21  108.10  3.000
 56Y  H22  C16  H21  107.75  3.000
 56Y  H23  C16  N10  111.16  3.000
 56Y  H22  C16  N10  111.10  3.000
 56Y  H21  C16  N10  109.81  3.000
 56Y  N17  C15  O16  122.60  3.000
 56Y  O16  C15  C10  120.86  3.000
 56Y  N17  C15  C10  116.53  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
 56Y  CONST_01  C5   N6   C7   C3      0.00   0.0  0
 56Y  CONST_02  N6   C5   C4   C3      0.00   0.0  0
 56Y  CONST_03  C7   N6   C5   C4      0.00   0.0  0
 56Y  CONST_04  N6   C7   C3   C4      0.00   0.0  0
 56Y  CONST_05  C7   C3   C4   C5      0.00   0.0  0
 56Y  CONST_06  C12  C10  C9   C6      0.00   0.0  0
 56Y  CONST_07  C12  C13  C14  C6      0.00   0.0  0
 56Y  CONST_08  C10  C9   C6   C14     0.00   0.0  0
 56Y  CONST_09  C10  C12  C13  C14     0.00   0.0  0
 56Y  CONST_10  C13  C12  C10  C9      0.00   0.0  0
 56Y  CONST_11  C13  C14  C6   C9      0.00   0.0  0
 56Y  CONST_12  N6   C7   C3   C2    180.00   0.0  0
 56Y  CONST_13  C5   C4   C3   C2    180.00   0.0  0
 56Y  CONST_14  C26  C5   C4   C3    180.00   0.0  0
 56Y  CONST_15  C8   C7   C3   C4    180.00   0.0  0
 56Y  CONST_16  C8   C7   N6   C5    180.00   0.0  0
 56Y  CONST_17  C15  C10  C9   C6    180.00   0.0  0
 56Y  CONST_18  C10  C9   C6   C11   180.00   0.0  0
 56Y  CONST_19  C13  C14  C6   C11   180.00   0.0  0
 56Y  CONST_20  C13  C12  C10  C15   180.00   0.0  0
 56Y  CONST_21  C7   N6   C5   C26   180.00   0.0  0
 56Y  CONST_22  N6   C5   C4   C27   180.00   0.0  0
 56Y  CONST_23  C7   C3   C4   C27   180.00   0.0  0
 56Y  CONST_24  H15  N6   C7   C3    180.00   0.0  0
 56Y  CONST_25  H18  C13  C14  C6    180.00   0.0  0
 56Y  CONST_26  H16  C9   C6   C14   180.00   0.0  0
 56Y  CONST_27  H17  C12  C13  C14   180.00   0.0  0
 56Y  CONST_28  H8   C14  C6   C9    180.00   0.0  0
 56Y  CONST_29  C7   C8   N10  C11   180.00   0.0  0
 56Y  CONST_31  H19  N17  C15  C10     0.00   0.0  0
 56Y  CONST_32  H20  N17  C15  C10   180.00   0.0  0
 56Y  CONST_33  O9   C8   N10  C11     0.00   0.0  0
 56Y  Var_01    C7   C3   C2   C1    -98.05  30.0  3
 56Y  Var_02    N10  C8   C7   C3    -51.45  30.0  2
 56Y  Var_03    O28  C27  C4   C3   -170.15  30.0  2
 56Y  Var_04    N10  C11  C6   C14   111.67  30.0  2
 56Y  Var_05    N17  C15  C10  C9   -160.40  30.0  2
 56Y  Var_06    H9   C26  C5   C4     54.74  30.0  2
 56Y  Var_07    C16  N10  C11  C6    -70.05  30.0  3
 56Y  Var_08    H1   C1   C2   C3   -179.15  30.0  3
 56Y  Var_09    H12  C29  C27  C4     50.06  30.0  3
 56Y  Var_10    H21  C16  N10  C11    50.34  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
 56Y  plan-1  C2   0.020
 56Y  plan-1  C3   0.020
 56Y  plan-1  C4   0.020
 56Y  plan-1  C5   0.020
 56Y  plan-1  C26  0.020
 56Y  plan-1  C27  0.020
 56Y  plan-1  C7   0.020
 56Y  plan-1  C8   0.020
 56Y  plan-1  N6   0.020
 56Y  plan-1  H15  0.020
 56Y  plan-2  C6   0.020
 56Y  plan-2  C11  0.020
 56Y  plan-2  C14  0.020
 56Y  plan-2  C9   0.020
 56Y  plan-2  C10  0.020
 56Y  plan-2  C12  0.020
 56Y  plan-2  C13  0.020
 56Y  plan-2  H8   0.020
 56Y  plan-2  H16  0.020
 56Y  plan-2  H17  0.020
 56Y  plan-2  H18  0.020
 56Y  plan-2  C15  0.020
 56Y  plan-3  C11  0.020
 56Y  plan-3  C7   0.020
 56Y  plan-3  C8   0.020
 56Y  plan-3  N10  0.020
 56Y  plan-3  O9   0.020
 56Y  plan-3  C16  0.020
 56Y  plan-4  C10  0.020
 56Y  plan-4  O16  0.020
 56Y  plan-4  N17  0.020
 56Y  plan-4  H19  0.020
 56Y  plan-4  H20  0.020
 56Y  plan-4  C15  0.020
 56Y  plan-5  C4   0.020
 56Y  plan-5  C27  0.020
 56Y  plan-5  C29  0.020
 56Y  plan-5  O28  0.020

