# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:28:23 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1C2=C(Nc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC2=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
 R70  R70  3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione  ligand  48  30  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R70
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
 R70  N    N  NR15  0  -0.738  -2.2962   2.7829  -0.0151
 R70  C    C  CH3   0  -0.438  -6.7304   0.1918  -1.4385
 R70  C1   C  CR6   0   0.372  -5.0872  -0.6865   0.0319
 R70  C10  C  CR5   0   0.562  -3.3549   2.0110   0.4441
 R70  C11  C  CR6   0   0.354   0.3882  -0.6311  -0.6109
 R70  C12  C  CR16  0  -0.279   1.1657   0.0574   0.3200
 R70  C13  C  CR16  0  -0.283   2.5354  -0.1253   0.3440
 R70  C14  C  CR6   0  -0.050   3.1588  -1.0221  -0.5251
 R70  C15  C  CR16  0  -0.258   2.3634  -1.7447  -1.4182
 R70  C16  C  CR16  0  -0.323   1.0009  -1.5425  -1.4751
 R70  C17  C  C     0   0.357   4.6129  -1.2963  -0.4742
 R70  C18  C  CR6   0  -0.036   5.5407  -0.2412   0.0183
 R70  C19  C  CR16  0  -0.272   6.6969  -0.6260   0.6986
 R70  C2   C  CR16  0  -0.379  -5.8902  -1.7607   0.4063
 R70  C20  C  CR16  0  -0.244   7.6062   0.3273   1.1263
 R70  C21  C  CR16  0  -0.249   7.3861   1.6723   0.8519
 R70  C22  C  CR16  0  -0.241   6.2501   2.0607   0.1555
 R70  C23  C  CR16  0  -0.283   5.3254   1.1097  -0.2520
 R70  C3   C  CR16  0  -0.242  -5.4182  -2.6912   1.3239
 R70  C4   C  CR16  0  -0.271  -4.1522  -2.5691   1.8748
 R70  C5   C  CR16  0  -0.283  -3.3588  -1.4910   1.5094
 R70  C6   C  CR6   0  -0.055  -3.8123  -0.5381   0.6023
 R70  C7   C  CR5   0  -0.117  -2.9696   0.5991   0.2391
 R70  C8   C  CR5   0   0.172  -1.7149   0.5824  -0.2534
 R70  C9   C  CR5   0   0.570  -1.2757   2.0078  -0.4901
 R70  N1   N  NH1   0  -0.759  -0.9915  -0.4855  -0.6710
 R70  O1   O  O     0  -0.396  -4.3589   2.4465   0.9472
 R70  O2   O  O     0  -0.388  -0.2697   2.3846  -1.0313
 R70  O3   O  O     0  -0.398   5.0532  -2.3730  -0.8323
 R70  H1   H  HNR5  0   0.427  -2.2843   3.7927  -0.0085
 R70  H2   H  HCH3  0   0.230  -6.9006  -0.7305  -1.9996
 R70  H3   H  HCH3  0   0.230  -7.5083   0.2933  -0.6777
 R70  H4   H  HCH3  0   0.261  -6.7979   1.0338  -2.1224
 R70  H5   H  HCR6  0   0.280   0.7062   0.7126   1.0482
 R70  H6   H  HCR6  0   0.276   3.1142   0.4067   1.0873
 R70  H7   H  HCR6  0   0.267   2.8201  -2.4553  -2.0946
 R70  H8   H  HCR6  0   0.276   0.4002  -2.0836  -2.1953
 R70  H9   H  HCR6  0   0.264   6.8783  -1.6726   0.9063
 R70  H10  H  HCR6  0   0.282  -6.8790  -1.8935  -0.0104
 R70  H11  H  HCR6  0   0.264   8.4914   0.0221   1.6685
 R70  H12  H  HCR6  0   0.266   8.1020   2.4156   1.1780
 R70  H13  H  HCR6  0   0.265   6.0811   3.1049  -0.0716
 R70  H14  H  HCR6  0   0.272   4.4480   1.4242  -0.8020
 R70  H15  H  HCR6  0   0.264  -6.0554  -3.5195   1.6051
 R70  H16  H  HCR6  0   0.257  -3.7881  -3.2965   2.5873
 R70  H17  H  HCR6  0   0.259  -2.3757  -1.3705   1.9477
 R70  H18  H  HNH1  0   0.415  -1.5194  -1.3163  -0.9005
 R70  O    O  O2    0  -0.459  -5.4336   0.2372  -0.8764

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
 R70  C23  C22  aromatic  1.388  0.020  1.388
 R70  C23  C18  aromatic  1.394  0.020  1.394
 R70  C22  C21  aromatic  1.388  0.020  1.388
 R70  O3   C17  double    1.217  0.020  1.217
 R70  C18  C17  single    1.489  0.020  1.489
 R70  C18  C19  aromatic  1.396  0.020  1.396
 R70  C21  C20  aromatic  1.390  0.020  1.390
 R70  C17  C14  single    1.481  0.020  1.481
 R70  C13  C14  aromatic  1.396  0.020  1.396
 R70  C13  C12  aromatic  1.382  0.020  1.382
 R70  C14  C15  aromatic  1.397  0.020  1.397
 R70  C20  C19  aromatic  1.385  0.020  1.385
 R70  C12  C11  aromatic  1.395  0.020  1.395
 R70  C15  C16  aromatic  1.379  0.020  1.379
 R70  C11  C16  aromatic  1.398  0.020  1.398
 R70  C11  N1   single    1.389  0.020  1.389
 R70  N1   C8   single    1.356  0.020  1.356
 R70  C4   C5   aromatic  1.387  0.020  1.387
 R70  C4   C3   aromatic  1.386  0.020  1.386
 R70  C8   C9   single    1.510  0.020  1.510
 R70  C8   C7   double    1.348  0.020  1.348
 R70  C5   C6   aromatic  1.392  0.020  1.392
 R70  O2   C9   double    1.203  0.020  1.203
 R70  C3   C2   aromatic  1.389  0.020  1.389
 R70  C9   N    single    1.367  0.020  1.367
 R70  C6   C7   single    1.461  0.020  1.461
 R70  C6   C1   aromatic  1.405  0.020  1.405
 R70  C7   C10  single    1.478  0.020  1.478
 R70  C2   C1   aromatic  1.392  0.020  1.392
 R70  C1   O    single    1.341  0.020  1.341
 R70  N    C10  single    1.388  0.020  1.388
 R70  C10  O1   double    1.204  0.020  1.204
 R70  O    C    single    1.414  0.020  1.414
 R70  N    H1   single    0.860  0.020  1.020
 R70  C    H2   single    0.970  0.020  1.090
 R70  C    H3   single    0.970  0.020  1.090
 R70  C    H4   single    0.970  0.020  1.090
 R70  C12  H5   single    0.930  0.020  1.080
 R70  C13  H6   single    0.930  0.020  1.080
 R70  C15  H7   single    0.930  0.020  1.080
 R70  C16  H8   single    0.930  0.020  1.080
 R70  C19  H9   single    0.930  0.020  1.080
 R70  C2   H10  single    0.930  0.020  1.080
 R70  C20  H11  single    0.930  0.020  1.080
 R70  C21  H12  single    0.930  0.020  1.080
 R70  C22  H13  single    0.930  0.020  1.080
 R70  C23  H14  single    0.930  0.020  1.080
 R70  C3   H15  single    0.930  0.020  1.080
 R70  C4   H16  single    0.930  0.020  1.080
 R70  C5   H17  single    0.930  0.020  1.080
 R70  N1   H18  single    0.860  0.020  1.020

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
 R70  H1   N    C9   124.10  3.000
 R70  H1   N    C10  124.25  3.000
 R70  C9   N    C10  111.65  3.000
 R70  H4   C    H3   108.78  3.000
 R70  H4   C    H2   108.73  3.000
 R70  H3   C    H2   108.96  3.000
 R70  H4   C    O    106.39  3.000
 R70  H3   C    O    111.91  3.000
 R70  H2   C    O    111.96  3.000
 R70  C6   C1   C2   119.72  3.000
 R70  C2   C1   O    124.37  3.000
 R70  C6   C1   O    115.90  3.000
 R70  O1   C10  C7   128.36  3.000
 R70  O1   C10  N    124.94  3.000
 R70  C7   C10  N    106.65  3.000
 R70  N1   C11  C16  118.50  3.000
 R70  N1   C11  C12  122.08  3.000
 R70  C16  C11  C12  119.36  3.000
 R70  H5   C12  C13  119.29  3.000
 R70  H5   C12  C11  120.76  3.000
 R70  C13  C12  C11  119.92  3.000
 R70  H6   C13  C14  120.32  3.000
 R70  H6   C13  C12  118.50  3.000
 R70  C14  C13  C12  121.12  3.000
 R70  C17  C14  C15  119.03  3.000
 R70  C15  C14  C13  118.42  3.000
 R70  C17  C14  C13  122.43  3.000
 R70  H7   C15  C16  119.18  3.000
 R70  H7   C15  C14  119.92  3.000
 R70  C16  C15  C14  120.87  3.000
 R70  H8   C16  C15  120.16  3.000
 R70  H8   C16  C11  119.61  3.000
 R70  C15  C16  C11  120.23  3.000
 R70  O3   C17  C18  119.92  3.000
 R70  C18  C17  C14  119.49  3.000
 R70  O3   C17  C14  120.60  3.000
 R70  C23  C18  C19  119.31  3.000
 R70  C19  C18  C17  118.83  3.000
 R70  C23  C18  C17  121.75  3.000
 R70  H9   C19  C20  119.75  3.000
 R70  H9   C19  C18  119.93  3.000
 R70  C20  C19  C18  120.31  3.000
 R70  H10  C2   C3   118.88  3.000
 R70  H10  C2   C1   121.23  3.000
 R70  C3   C2   C1   119.88  3.000
 R70  H11  C20  C21  120.08  3.000
 R70  H11  C20  C19  119.85  3.000
 R70  C21  C20  C19  120.07  3.000
 R70  H12  C21  C22  120.03  3.000
 R70  H12  C21  C20  120.02  3.000
 R70  C22  C21  C20  119.95  3.000
 R70  H13  C22  C23  119.72  3.000
 R70  H13  C22  C21  120.22  3.000
 R70  C23  C22  C21  120.06  3.000
 R70  H14  C23  C22  119.36  3.000
 R70  H14  C23  C18  120.35  3.000
 R70  C22  C23  C18  120.28  3.000
 R70  H15  C3   C4   120.13  3.000
 R70  H15  C3   C2   118.95  3.000
 R70  C4   C3   C2   120.92  3.000
 R70  H16  C4   C5   120.24  3.000
 R70  H16  C4   C3   120.68  3.000
 R70  C5   C4   C3   119.08  3.000
 R70  H17  C5   C6   118.90  3.000
 R70  H17  C5   C4   119.93  3.000
 R70  C6   C5   C4   121.16  3.000
 R70  C7   C6   C5   120.47  3.000
 R70  C7   C6   C1   120.32  3.000
 R70  C5   C6   C1   119.22  3.000
 R70  C8   C7   C6   128.17  3.000
 R70  C6   C7   C10  123.97  3.000
 R70  C8   C7   C10  107.77  3.000
 R70  N1   C8   C9   122.68  3.000
 R70  C9   C8   C7   108.44  3.000
 R70  N1   C8   C7   128.24  3.000
 R70  O2   C9   C8   127.55  3.000
 R70  O2   C9   N    127.09  3.000
 R70  C8   C9   N    105.29  3.000
 R70  H18  N1   C8   116.02  3.000
 R70  H18  N1   C11  116.27  3.000
 R70  C8   N1   C11  126.82  3.000
 R70  C1   O    C    118.95  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
 R70  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 R70  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 R70  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 R70  CONST_04  C14  C15  C16  C11     0.00   0.0  0
 R70  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 R70  CONST_06  C15  C16  C11  C12     0.00   0.0  0
 R70  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 R70  CONST_08  C16  C11  C12  C13     0.00   0.0  0
 R70  CONST_09  C21  C22  C23  C18     0.00   0.0  0
 R70  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 R70  CONST_11  C22  C23  C18  C19     0.00   0.0  0
 R70  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 R70  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 R70  CONST_14  C5   C6   C1   C2      0.00   0.0  0
 R70  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 R70  CONST_16  C23  C18  C19  C20     0.00   0.0  0
 R70  CONST_17  C6   C5   C4   C3      0.00   0.0  0
 R70  CONST_18  C6   C1   C2   C3      0.00   0.0  0
 R70  CONST_19  C7   C6   C1   C2    180.00   0.0  0
 R70  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 R70  CONST_21  C9   N    C10  C7      0.00   0.0  0
 R70  CONST_22  C5   C6   C1   O     180.00   0.0  0
 R70  CONST_23  C7   C6   C1   O       0.00   0.0  0
 R70  CONST_24  C3   C2   C1   O     180.00   0.0  0
 R70  CONST_25  C17  C14  C13  C12   180.00   0.0  0
 R70  CONST_26  N1   C11  C12  C13   180.00   0.0  0
 R70  CONST_27  N1   C11  C16  C15   180.00   0.0  0
 R70  CONST_28  C17  C14  C15  C16   180.00   0.0  0
 R70  CONST_29  C22  C23  C18  C17   180.00   0.0  0
 R70  CONST_30  C20  C19  C18  C17   180.00   0.0  0
 R70  CONST_35  O1   C10  N    C9    180.00   0.0  0
 R70  CONST_36  H17  C5   C6   C1    180.00   0.0  0
 R70  CONST_37  H15  C3   C2   C1    180.00   0.0  0
 R70  CONST_38  H6   C13  C12  C11   180.00   0.0  0
 R70  CONST_39  H7   C15  C16  C11   180.00   0.0  0
 R70  CONST_40  H8   C16  C11  C12   180.00   0.0  0
 R70  CONST_41  H5   C12  C13  C14   180.00   0.0  0
 R70  CONST_42  H13  C22  C23  C18   180.00   0.0  0
 R70  CONST_43  H11  C20  C19  C18   180.00   0.0  0
 R70  CONST_44  H14  C23  C18  C19   180.00   0.0  0
 R70  CONST_45  H12  C21  C20  C19   180.00   0.0  0
 R70  CONST_46  H16  C4   C3   C2    180.00   0.0  0
 R70  CONST_47  H9   C19  C20  C21   180.00   0.0  0
 R70  CONST_48  H10  C2   C3   C4    180.00   0.0  0
 R70  CONST_49  H1   N    C10  C7    180.00   0.0  0
 R70  Var_01    C8   C7   C6   C1   -124.38  30.0  2
 R70  Var_02    C18  C17  C14  C13   -28.32  30.0  2
 R70  Var_03    C23  C18  C17  C14   -36.28  30.0  2
 R70  Var_04    C6   C1   O    C    -176.62  30.0  2
 R70  Var_05    H2   C    O    C1    -62.53  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
 R70  plan-1  N    0.020
 R70  plan-1  C10  0.020
 R70  plan-1  C6   0.020
 R70  plan-1  C7   0.020
 R70  plan-1  C8   0.020
 R70  plan-1  C9   0.020
 R70  plan-1  N1   0.020
 R70  plan-1  O1   0.020
 R70  plan-1  O2   0.020
 R70  plan-1  H1   0.020
 R70  plan-2  C11  0.020
 R70  plan-2  C12  0.020
 R70  plan-2  C13  0.020
 R70  plan-2  C14  0.020
 R70  plan-2  C15  0.020
 R70  plan-2  C16  0.020
 R70  plan-2  C17  0.020
 R70  plan-2  N1   0.020
 R70  plan-2  H5   0.020
 R70  plan-2  H6   0.020
 R70  plan-2  H7   0.020
 R70  plan-2  H8   0.020
 R70  plan-3  C17  0.020
 R70  plan-3  C18  0.020
 R70  plan-3  C19  0.020
 R70  plan-3  C20  0.020
 R70  plan-3  C21  0.020
 R70  plan-3  C22  0.020
 R70  plan-3  C23  0.020
 R70  plan-3  H9   0.020
 R70  plan-3  H11  0.020
 R70  plan-3  H12  0.020
 R70  plan-3  H13  0.020
 R70  plan-3  H14  0.020
 R70  plan-4  C1   0.020
 R70  plan-4  C2   0.020
 R70  plan-4  C3   0.020
 R70  plan-4  C4   0.020
 R70  plan-4  C5   0.020
 R70  plan-4  C6   0.020
 R70  plan-4  C7   0.020
 R70  plan-4  H10  0.020
 R70  plan-4  H15  0.020
 R70  plan-4  H16  0.020
 R70  plan-4  H17  0.020
 R70  plan-4  O    0.020
 R70  plan-5  C11  0.020
 R70  plan-5  C8   0.020
 R70  plan-5  N1   0.020
 R70  plan-5  H18  0.020
 R70  plan-6  C14  0.020
 R70  plan-6  C17  0.020
 R70  plan-6  C18  0.020
 R70  plan-6  O3   0.020

