# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 00:00:12 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c4ccccc4)cc1
#
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
 L05  L05  1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione  ligand  49  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_L05
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
 L05  C1    C  CH3   0  -0.437   6.0646   3.5920  -1.0446
 L05  O2    O  O2    0  -0.470   5.6468   3.0578   0.1959
 L05  C3    C  CR6   0   0.378   4.6325   2.1729   0.2046
 L05  C4    C  CR16  0  -0.339   4.2864   1.6375   1.4471
 L05  C5    C  CR16  0  -0.293   3.2473   0.7334   1.5539
 L05  C6    C  CR6   0   0.290   2.5431   0.3305   0.4228
 L05  N7    N  NH1   0  -0.755   1.5157  -0.6273   0.5518
 L05  C8    C  CR5   0   0.192   0.3276  -0.6046  -0.0694
 L05  C9    C  CR5   0  -0.152  -0.5304  -1.6276  -0.3157
 L05  C10   C  CR5   0   0.567  -1.7339  -1.0571  -0.9272
 L05  O11   O  O     0  -0.414  -2.7192  -1.6258  -1.3330
 L05  N12   N  NR5   0  -0.580  -1.5521   0.3251  -1.0104
 L05  C13   C  CH2   0  -0.426  -2.5488   1.2524  -1.5084
 L05  C14   C  CR6   0   0.137  -3.5680   1.6245  -0.4620
 L05  C15   C  CR16  0  -0.297  -3.2960   2.6293   0.4634
 L05  C16   C  CR16  0  -0.242  -4.2265   2.9596   1.4389
 L05  C17   C  CR16  0  -0.263  -5.4426   2.2903   1.4975
 L05  C18   C  CR16  0  -0.243  -5.7230   1.2909   0.5757
 L05  C19   C  CR16  0  -0.296  -4.7892   0.9601  -0.3977
 L05  C20   C  CR5   0   0.587  -0.3516   0.6864  -0.4677
 L05  O21   O  O     0  -0.398   0.0505   1.8093  -0.3036
 L05  C22   C  CR6   0   0.098  -0.3366  -3.0581  -0.0860
 L05  C23   C  CR16  0  -0.302  -1.3494  -3.8400   0.4751
 L05  C24   C  CR16  0  -0.240  -1.1579  -5.1974   0.6861
 L05  C25   C  CR16  0  -0.265   0.0469  -5.7983   0.3445
 L05  C26   C  CR16  0  -0.237   1.0604  -5.0309  -0.2143
 L05  C27   C  CR16  0  -0.323   0.8699  -3.6743  -0.4305
 L05  C28   C  CR16  0  -0.253   2.9057   0.8396  -0.8153
 L05  C29   C  CR16  0  -0.384   3.9321   1.7666  -0.9294
 L05  H11   H  HCH3  0   0.260   6.8924   4.2631  -0.8294
 L05  H12   H  HCH3  0   0.229   6.4119   2.8119  -1.7270
 L05  H13   H  HCH3  0   0.229   5.2696   4.1603  -1.5344
 L05  H4    H  HCR6  0   0.267   4.8323   1.9429   2.3310
 L05  H5    H  HCR6  0   0.270   2.9792   0.3378   2.5256
 L05  HN7   H  HNH1  0   0.413   1.7627  -1.4917   1.0141
 L05  H131  H  HCH2  0   0.287  -2.0233   2.1366  -1.8674
 L05  H132  H  HCH2  0   0.286  -3.0322   0.7951  -2.3709
 L05  H15   H  HCR6  0   0.252  -2.3538   3.1619   0.4198
 L05  H16   H  HCR6  0   0.257  -4.0055   3.7446   2.1506
 L05  H17   H  HCR6  0   0.257  -6.1710   2.5515   2.2543
 L05  H18   H  HCR6  0   0.257  -6.6709   0.7695   0.6110
 L05  H19   H  HCR6  0   0.253  -5.0126   0.1808  -1.1159
 L05  H23   H  HCR6  0   0.252  -2.2870  -3.3838   0.7633
 L05  H24   H  HCR6  0   0.259  -1.9531  -5.7866   1.1242
 L05  H25   H  HCR6  0   0.259   0.1947  -6.8572   0.5117
 L05  H26   H  HCR6  0   0.260   2.0002  -5.4896  -0.4931
 L05  H27   H  HCR6  0   0.258   1.6601  -3.0967  -0.8946
 L05  H28   H  HCR6  0   0.274   2.3981   0.5075  -1.7124
 L05  H29   H  HCR6  0   0.283   4.1801   2.1428  -1.9124

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
 L05  C1   O2    single    1.414  0.020  1.414
 L05  C1   H11   single    0.970  0.020  1.090
 L05  C1   H12   single    0.970  0.020  1.090
 L05  C1   H13   single    0.970  0.020  1.090
 L05  O2   C3    single    1.346  0.020  1.346
 L05  C3   C4    aromatic  1.396  0.020  1.396
 L05  C3   C29   aromatic  1.393  0.020  1.393
 L05  C4   C5    aromatic  1.382  0.020  1.382
 L05  C4   H4    single    0.930  0.020  1.080
 L05  C5   C6    aromatic  1.392  0.020  1.392
 L05  C5   H5    single    0.930  0.020  1.080
 L05  C6   N7    single    1.411  0.020  1.411
 L05  C6   C28   aromatic  1.387  0.020  1.387
 L05  N7   C8    single    1.341  0.020  1.341
 L05  N7   HN7   single    0.860  0.020  1.020
 L05  C8   C9    double    1.358  0.020  1.358
 L05  C8   C20   single    1.512  0.020  1.512
 L05  C9   C10   single    1.466  0.020  1.466
 L05  C9   C22   single    1.462  0.020  1.462
 L05  C10  O11   double    1.208  0.020  1.208
 L05  C10  N12   single    1.397  0.020  1.397
 L05  N12  C13   single    1.450  0.020  1.450
 L05  N12  C20   single    1.366  0.020  1.366
 L05  C13  C14   single    1.507  0.020  1.507
 L05  C13  H131  single    0.970  0.020  1.090
 L05  C13  H132  single    0.970  0.020  1.090
 L05  C14  C15   aromatic  1.393  0.020  1.393
 L05  C14  C19   aromatic  1.392  0.020  1.392
 L05  C15  C16   aromatic  1.388  0.020  1.388
 L05  C15  H15   single    0.930  0.020  1.080
 L05  C16  C17   aromatic  1.389  0.020  1.389
 L05  C16  H16   single    0.930  0.020  1.080
 L05  C17  C18   aromatic  1.388  0.020  1.388
 L05  C17  H17   single    0.930  0.020  1.080
 L05  C18  C19   aromatic  1.389  0.020  1.389
 L05  C18  H18   single    0.930  0.020  1.080
 L05  C19  H19   single    0.930  0.020  1.080
 L05  C20  O21   double    1.204  0.020  1.204
 L05  C22  C23   aromatic  1.397  0.020  1.397
 L05  C22  C27   aromatic  1.398  0.020  1.398
 L05  C23  C24   aromatic  1.387  0.020  1.387
 L05  C23  H23   single    0.930  0.020  1.080
 L05  C24  C25   aromatic  1.389  0.020  1.389
 L05  C24  H24   single    0.930  0.020  1.080
 L05  C25  C26   aromatic  1.389  0.020  1.389
 L05  C25  H25   single    0.930  0.020  1.080
 L05  C26  C27   aromatic  1.387  0.020  1.387
 L05  C26  H26   single    0.930  0.020  1.080
 L05  C27  H27   single    0.930  0.020  1.080
 L05  C28  C29   aromatic  1.388  0.020  1.388
 L05  C28  H28   single    0.930  0.020  1.080
 L05  C29  H29   single    0.930  0.020  1.080

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
 L05  H13   C1   H12   108.80  3.000
 L05  H13   C1   H11   108.76  3.000
 L05  H12   C1   H11   108.79  3.000
 L05  H13   C1   O2    112.00  3.000
 L05  H12   C1   O2    111.84  3.000
 L05  H11   C1   O2    106.54  3.000
 L05  C3    O2   C1    118.47  3.000
 L05  C29   C3   C4    119.19  3.000
 L05  C29   C3   O2    124.42  3.000
 L05  C4    C3   O2    116.39  3.000
 L05  H4    C4   C5    120.04  3.000
 L05  H4    C4   C3    119.55  3.000
 L05  C5    C4   C3    120.41  3.000
 L05  H5    C5   C6    119.88  3.000
 L05  H5    C5   C4    119.65  3.000
 L05  C6    C5   C4    120.47  3.000
 L05  C28   C6   N7    121.42  3.000
 L05  C28   C6   C5    119.14  3.000
 L05  N7    C6   C5    119.38  3.000
 L05  HN7   N7   C8    116.29  3.000
 L05  HN7   N7   C6    116.39  3.000
 L05  C8    N7   C6    126.26  3.000
 L05  C20   C8   C9    108.16  3.000
 L05  C20   C8   N7    122.31  3.000
 L05  C9    C8   N7    129.14  3.000
 L05  C22   C9   C10   123.73  3.000
 L05  C22   C9   C8    128.69  3.000
 L05  C10   C9   C8    107.54  3.000
 L05  N12   C10  O11   123.51  3.000
 L05  N12   C10  C9    107.65  3.000
 L05  O11   C10  C9    128.82  3.000
 L05  C20   N12  C13   124.86  3.000
 L05  C20   N12  C10   110.64  3.000
 L05  C13   N12  C10   124.34  3.000
 L05  H132  C13  H131  107.08  3.000
 L05  H132  C13  C14   110.68  3.000
 L05  H131  C13  C14   110.77  3.000
 L05  H132  C13  N12   107.97  3.000
 L05  H131  C13  N12   107.51  3.000
 L05  C14   C13  N12   112.61  3.000
 L05  C19   C14  C15   119.02  3.000
 L05  C19   C14  C13   120.50  3.000
 L05  C15   C14  C13   120.48  3.000
 L05  H15   C15  C16   119.63  3.000
 L05  H15   C15  C14   119.86  3.000
 L05  C16   C15  C14   120.52  3.000
 L05  H16   C16  C17   120.02  3.000
 L05  H16   C16  C15   119.86  3.000
 L05  C17   C16  C15   120.12  3.000
 L05  H17   C17  C18   120.13  3.000
 L05  H17   C17  C16   120.15  3.000
 L05  C18   C17  C16   119.71  3.000
 L05  H18   C18  C19   119.80  3.000
 L05  H18   C18  C17   120.13  3.000
 L05  C19   C18  C17   120.07  3.000
 L05  H19   C19  C18   119.83  3.000
 L05  H19   C19  C14   119.60  3.000
 L05  C18   C19  C14   120.58  3.000
 L05  O21   C20  N12   126.46  3.000
 L05  O21   C20  C8    127.62  3.000
 L05  N12   C20  C8    105.88  3.000
 L05  C27   C22  C23   118.55  3.000
 L05  C27   C22  C9    120.47  3.000
 L05  C23   C22  C9    120.98  3.000
 L05  H23   C23  C24   119.46  3.000
 L05  H23   C23  C22   119.95  3.000
 L05  C24   C23  C22   120.58  3.000
 L05  H24   C24  C25   120.09  3.000
 L05  H24   C24  C23   119.53  3.000
 L05  C25   C24  C23   120.38  3.000
 L05  H25   C25  C26   120.22  3.000
 L05  H25   C25  C24   120.25  3.000
 L05  C26   C25  C24   119.53  3.000
 L05  H26   C26  C27   119.59  3.000
 L05  H26   C26  C25   120.21  3.000
 L05  C27   C26  C25   120.20  3.000
 L05  H27   C27  C26   119.22  3.000
 L05  H27   C27  C22   120.01  3.000
 L05  C26   C27  C22   120.75  3.000
 L05  H28   C28  C29   118.91  3.000
 L05  H28   C28  C6    120.29  3.000
 L05  C29   C28  C6    120.79  3.000
 L05  H29   C29  C28   118.47  3.000
 L05  H29   C29  C3    121.54  3.000
 L05  C28   C29  C3    119.98  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
 L05  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 L05  CONST_02  C6   C28  C29  C3      0.00   0.0  0
 L05  CONST_03  C28  C29  C3   C4      0.00   0.0  0
 L05  CONST_04  C28  C6   C5   C4      0.00   0.0  0
 L05  CONST_05  C29  C3   C4   C5      0.00   0.0  0
 L05  CONST_06  C29  C28  C6   C5      0.00   0.0  0
 L05  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 L05  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 L05  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 L05  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 L05  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 L05  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 L05  CONST_13  C25  C24  C23  C22     0.00   0.0  0
 L05  CONST_14  C25  C26  C27  C22     0.00   0.0  0
 L05  CONST_15  C26  C27  C22  C23     0.00   0.0  0
 L05  CONST_16  C26  C25  C24  C23     0.00   0.0  0
 L05  CONST_17  C27  C22  C23  C24     0.00   0.0  0
 L05  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 L05  CONST_19  C24  C23  C22  C9    180.00   0.0  0
 L05  CONST_20  C26  C27  C22  C9    180.00   0.0  0
 L05  CONST_21  C20  N12  C10  C9      0.00   0.0  0
 L05  CONST_22  C5   C4   C3   O2    180.00   0.0  0
 L05  CONST_23  C28  C29  C3   O2    180.00   0.0  0
 L05  CONST_24  N7   C6   C5   C4    180.00   0.0  0
 L05  CONST_25  C29  C28  C6   N7    180.00   0.0  0
 L05  CONST_26  C16  C15  C14  C13   180.00   0.0  0
 L05  CONST_27  C18  C19  C14  C13   180.00   0.0  0
 L05  CONST_32  C13  N12  C10  C9    180.00   0.0  0
 L05  CONST_33  C20  N12  C10  O11   180.00   0.0  0
 L05  CONST_34  H5   C5   C4   C3    180.00   0.0  0
 L05  CONST_35  H28  C28  C29  C3    180.00   0.0  0
 L05  CONST_36  H29  C29  C3   C4    180.00   0.0  0
 L05  CONST_37  H4   C4   C5   C6    180.00   0.0  0
 L05  CONST_38  H23  C23  C22  C9      0.00   0.0  0
 L05  CONST_39  H27  C27  C22  C9      0.00   0.0  0
 L05  CONST_40  H16  C16  C15  C14   180.00   0.0  0
 L05  CONST_41  H18  C18  C19  C14   180.00   0.0  0
 L05  CONST_42  H19  C19  C14  C15   180.00   0.0  0
 L05  CONST_43  H17  C17  C16  C15   180.00   0.0  0
 L05  CONST_44  H15  C15  C16  C17   180.00   0.0  0
 L05  CONST_45  H24  C24  C23  C22   180.00   0.0  0
 L05  CONST_46  H26  C26  C27  C22   180.00   0.0  0
 L05  CONST_47  H25  C25  C24  C23   180.00   0.0  0
 L05  CONST_48  C13  N12  C10  O11     0.00   0.0  0
 L05  Var_01    C23  C22  C9   C8    136.47  30.0  2
 L05  Var_02    C14  C13  N12  C10    82.31  30.0  3
 L05  Var_03    C15  C14  C13  N12    83.07  30.0  2
 L05  Var_04    C4   C3   O2   C1    177.82  30.0  2
 L05  Var_05    H11  C1   O2   C3   -179.15  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
 L05  plan-1  N7   0.020
 L05  plan-1  C8   0.020
 L05  plan-1  C9   0.020
 L05  plan-1  C10  0.020
 L05  plan-1  O11  0.020
 L05  plan-1  N12  0.020
 L05  plan-1  C13  0.020
 L05  plan-1  C20  0.020
 L05  plan-1  O21  0.020
 L05  plan-1  C22  0.020
 L05  plan-2  O2   0.020
 L05  plan-2  C3   0.020
 L05  plan-2  C4   0.020
 L05  plan-2  C5   0.020
 L05  plan-2  C6   0.020
 L05  plan-2  N7   0.020
 L05  plan-2  C28  0.020
 L05  plan-2  C29  0.020
 L05  plan-2  H4   0.020
 L05  plan-2  H5   0.020
 L05  plan-2  H28  0.020
 L05  plan-2  H29  0.020
 L05  plan-3  C13  0.020
 L05  plan-3  C14  0.020
 L05  plan-3  C15  0.020
 L05  plan-3  C16  0.020
 L05  plan-3  C17  0.020
 L05  plan-3  C18  0.020
 L05  plan-3  C19  0.020
 L05  plan-3  H15  0.020
 L05  plan-3  H16  0.020
 L05  plan-3  H17  0.020
 L05  plan-3  H18  0.020
 L05  plan-3  H19  0.020
 L05  plan-4  C9   0.020
 L05  plan-4  C22  0.020
 L05  plan-4  C23  0.020
 L05  plan-4  C24  0.020
 L05  plan-4  C25  0.020
 L05  plan-4  C26  0.020
 L05  plan-4  C27  0.020
 L05  plan-4  H23  0.020
 L05  plan-4  H24  0.020
 L05  plan-4  H25  0.020
 L05  plan-4  H26  0.020
 L05  plan-4  H27  0.020
 L05  plan-5  C6   0.020
 L05  plan-5  N7   0.020
 L05  plan-5  C8   0.020
 L05  plan-5  HN7  0.020

