# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 09:53:31 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (5R)-5-[(5-methoxy-3-oxo-1H-indazol-2-yl)methyl]-5-phenyl-imidazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2NN(C[C@]3(NC(=O)NC3=O)c4ccccc4)C(=O)c2c1
#
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
 727  727  (5R)-5-[(5-methoxy-3-oxo-1H-indazol-2-yl)methyl]-5-phenyl-imidazolidine-2,4-dione  ligand  42  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_727
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
 727  N1    N  NR5   0  -0.359   0.3000   1.3255  -0.5669
 727  N2    N  NR15  0  -0.559   0.8860   1.3798   0.6979
 727  C3    C  CR5   0   0.579   1.1021   0.6980  -1.4844
 727  N4    N  NR15  0  -0.690  -0.9617  -1.0212   1.8782
 727  C5    C  CR5   0   0.588  -1.5619   0.1589   1.5766
 727  C6    C  CR5   0  -0.065  -1.7914   0.1455   0.0551
 727  N7    N  NR15  0  -0.674  -1.1412  -1.0817  -0.3066
 727  C8    C  CR5   0   0.667  -0.6561  -1.7734   0.7487
 727  O9    O  O     0  -0.464  -0.0728  -2.8321   0.7460
 727  C11   C  CR6   0   0.168  -3.2901   0.1468  -0.2072
 727  C12   C  CH2   0  -0.297  -1.1294   1.3585  -0.6368
 727  C13   C  CR56  0  -0.155   2.3679   0.4933  -0.7851
 727  C14   C  CR56  0   0.380   2.1940   0.9458   0.5141
 727  C15   C  CR16  0  -0.272   3.2408   0.9029   1.4216
 727  C16   C  CR16  0  -0.378   4.4489   0.3781   0.9909
 727  C17   C  CR6   0   0.391   4.6224  -0.0995  -0.3202
 727  C18   C  CR16  0  -0.412   3.5672  -0.0452  -1.2221
 727  O19   O  O     0  -0.481   0.7693   0.3856  -2.6168
 727  O20   O  O2    0  -0.475   5.7790  -0.6187  -0.7808
 727  C21   C  CH3   0  -0.439   6.8913  -0.6853   0.0883
 727  C22   C  CR16  0  -0.306  -3.9376  -0.9932  -0.6712
 727  C23   C  CR16  0  -0.236  -5.3077  -0.9830  -0.8999
 727  C24   C  CR16  0  -0.261  -6.0484   0.1653  -0.6638
 727  C25   C  CR16  0  -0.241  -5.4089   1.3053  -0.1953
 727  C26   C  CR16  0  -0.296  -4.0409   1.2974   0.0330
 727  HN2   H  HNR5  0   0.411   0.7866   2.3009   1.1130
 727  HN4   H  HNR5  0   0.429  -0.6757  -1.2929   2.8081
 727  HN7   H  HNR5  0   0.416  -1.0548  -1.4196  -1.2523
 727  H12   H  HCH2  0   0.290  -1.4951   2.2879  -0.1999
 727  H12A  H  HCH2  0   0.300  -1.4073   1.3646  -1.6899
 727  H15   H  HCR6  0   0.281   3.1329   1.2603   2.4369
 727  H16   H  HCR6  0   0.291   5.2636   0.3409   1.7005
 727  H18   H  HCR6  0   0.270   3.6862  -0.4043  -2.2370
 727  H21   H  HCH3  0   0.229   7.1893   0.3020   0.4507
 727  H21A  H  HCH3  0   0.229   6.7026  -1.3341   0.9477
 727  H21B  H  HCH3  0   0.261   7.7097  -1.1057  -0.4910
 727  H22   H  HCR6  0   0.255  -3.3808  -1.9014  -0.8589
 727  H23   H  HCR6  0   0.261  -5.7930  -1.8794  -1.2632
 727  H24   H  HCR6  0   0.261  -7.1158   0.1730  -0.8410
 727  H25   H  HCR6  0   0.261  -5.9760   2.2063  -0.0013
 727  H26   H  HCR6  0   0.258  -3.5734   2.1964   0.4100
 727  O10   O  O     0  -0.417  -1.8967   1.0296   2.3389

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
 727  N1   N2    single    1.395  0.020  1.395
 727  N1   C3    single    1.371  0.020  1.371
 727  N1   C12   single    1.431  0.020  1.431
 727  N2   C14   single    1.390  0.020  1.390
 727  C3   C13   single    1.460  0.020  1.460
 727  C3   O19   double    1.221  0.020  1.221
 727  N4   C5    single    1.358  0.020  1.358
 727  N4   C8    single    1.391  0.020  1.391
 727  C5   C6    single    1.539  0.020  1.539
 727  C5   O10   double    1.205  0.020  1.205
 727  C6   N7    single    1.435  0.020  1.435
 727  C6   C11   single    1.521  0.020  1.521
 727  C6   C12   single    1.545  0.020  1.545
 727  N7   C8    single    1.352  0.020  1.352
 727  C8   O9    double    1.209  0.020  1.209
 727  C11  C22   aromatic  1.391  0.020  1.391
 727  C11  C26   aromatic  1.395  0.020  1.395
 727  C13  C14   aromatic  1.387  0.020  1.387
 727  C13  C18   aromatic  1.385  0.020  1.385
 727  C14  C15   aromatic  1.386  0.020  1.386
 727  C15  C16   aromatic  1.386  0.020  1.386
 727  C16  C17   aromatic  1.406  0.020  1.406
 727  C17  C18   aromatic  1.389  0.020  1.389
 727  C17  O20   single    1.349  0.020  1.349
 727  O20  C21   single    1.413  0.020  1.413
 727  C22  C23   aromatic  1.389  0.020  1.389
 727  C23  C24   aromatic  1.387  0.020  1.387
 727  C24  C25   aromatic  1.389  0.020  1.389
 727  C25  C26   aromatic  1.387  0.020  1.387
 727  N2   HN2   single    0.890  0.020  1.040
 727  N4   HN4   single    0.860  0.020  1.020
 727  N7   HN7   single    0.860  0.020  1.020
 727  C12  H12   single    0.970  0.020  1.090
 727  C12  H12A  single    0.970  0.020  1.090
 727  C15  H15   single    0.930  0.020  1.080
 727  C16  H16   single    0.930  0.020  1.080
 727  C18  H18   single    0.930  0.020  1.080
 727  C21  H21   single    0.970  0.020  1.090
 727  C21  H21A  single    0.970  0.020  1.090
 727  C21  H21B  single    0.970  0.020  1.090
 727  C22  H22   single    0.930  0.020  1.080
 727  C23  H23   single    0.930  0.020  1.080
 727  C24  H24   single    0.930  0.020  1.080
 727  C25  H25   single    0.930  0.020  1.080
 727  C26  H26   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
 727  C12   N1   C3    124.21  3.000
 727  C12   N1   N2    117.57  3.000
 727  C3    N1   N2    112.26  3.000
 727  HN2   N2   C14   115.43  3.000
 727  HN2   N2   N1    111.41  3.000
 727  C14   N2   N1    105.26  3.000
 727  O19   C3   C13   130.12  3.000
 727  O19   C3   N1    125.34  3.000
 727  C13   C3   N1    104.53  3.000
 727  HN4   N4   C8    122.67  3.000
 727  HN4   N4   C5    124.29  3.000
 727  C8    N4   C5    112.75  3.000
 727  O10   C5   C6    126.19  3.000
 727  O10   C5   N4    127.62  3.000
 727  C6    C5   N4    106.14  3.000
 727  C12   C6   C11   110.13  3.000
 727  C12   C6   N7    111.36  3.000
 727  C11   C6   N7    113.80  3.000
 727  C12   C6   C5    111.84  3.000
 727  C11   C6   C5    108.51  3.000
 727  N7    C6   C5    100.90  3.000
 727  HN7   N7   C8    122.02  3.000
 727  HN7   N7   C6    124.19  3.000
 727  C8    N7   C6    113.78  3.000
 727  O9    C8   N7    128.28  3.000
 727  O9    C8   N4    125.56  3.000
 727  N7    C8   N4    106.16  3.000
 727  C26   C11  C22   118.88  3.000
 727  C26   C11  C6    120.09  3.000
 727  C22   C11  C6    121.02  3.000
 727  H12A  C12  H12   107.28  3.000
 727  H12A  C12  C6    109.15  3.000
 727  H12   C12  C6    110.24  3.000
 727  H12A  C12  N1    107.59  3.000
 727  H12   C12  N1    109.58  3.000
 727  C6    C12  N1    112.82  3.000
 727  C18   C13  C14   122.07  3.000
 727  C18   C13  C3    130.83  3.000
 727  C14   C13  C3    107.10  3.000
 727  C15   C14  C13   120.57  3.000
 727  C15   C14  N2    129.32  3.000
 727  C13   C14  N2    110.10  3.000
 727  H15   C15  C16   120.25  3.000
 727  H15   C15  C14   121.94  3.000
 727  C16   C15  C14   117.82  3.000
 727  H16   C16  C17   120.48  3.000
 727  H16   C16  C15   117.78  3.000
 727  C17   C16  C15   121.74  3.000
 727  O20   C17  C18   116.40  3.000
 727  O20   C17  C16   123.71  3.000
 727  C18   C17  C16   119.89  3.000
 727  H18   C18  C17   120.79  3.000
 727  H18   C18  C13   121.30  3.000
 727  C17   C18  C13   117.90  3.000
 727  C21   O20  C17   118.89  3.000
 727  H21B  C21  H21A  108.62  3.000
 727  H21B  C21  H21   108.70  3.000
 727  H21A  C21  H21   108.81  3.000
 727  H21B  C21  O20   106.44  3.000
 727  H21A  C21  O20   112.06  3.000
 727  H21   C21  O20   112.08  3.000
 727  H22   C22  C23   119.03  3.000
 727  H22   C22  C11   120.43  3.000
 727  C23   C22  C11   120.54  3.000
 727  H23   C23  C24   120.24  3.000
 727  H23   C23  C22   119.44  3.000
 727  C24   C23  C22   120.32  3.000
 727  H24   C24  C25   120.25  3.000
 727  H24   C24  C23   120.32  3.000
 727  C25   C24  C23   119.43  3.000
 727  H25   C25  C26   119.48  3.000
 727  H25   C25  C24   120.18  3.000
 727  C26   C25  C24   120.34  3.000
 727  H26   C26  C25   118.63  3.000
 727  H26   C26  C11   120.88  3.000
 727  C25   C26  C11   120.49  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
 727  CONST_01  C24  C23  C22  C11    0.00   0.0  0
 727  CONST_02  C24  C25  C26  C11    0.00   0.0  0
 727  CONST_03  C16  C15  C14  C13    0.00   0.0  0
 727  CONST_04  C16  C17  C18  C13    0.00   0.0  0
 727  CONST_05  C17  C18  C13  C14    0.00   0.0  0
 727  CONST_06  C17  C16  C15  C14    0.00   0.0  0
 727  CONST_07  C18  C13  C14  C15    0.00   0.0  0
 727  CONST_08  C18  C17  C16  C15    0.00   0.0  0
 727  CONST_09  C25  C26  C11  C22    0.00   0.0  0
 727  CONST_10  C25  C24  C23  C22    0.00   0.0  0
 727  CONST_11  C26  C11  C22  C23    0.00   0.0  0
 727  CONST_12  C26  C25  C24  C23    0.00   0.0  0
 727  CONST_13  C23  C22  C11  C6   180.00   0.0  0
 727  CONST_14  C25  C26  C11  C6   180.00   0.0  0
 727  CONST_15  C13  C3   N1   N2     0.00   0.0  0
 727  CONST_16  C6   N7   C8   N4     0.00   0.0  0
 727  CONST_17  N7   C8   N4   C5     0.00   0.0  0
 727  CONST_18  C8   N4   C5   C6     0.00   0.0  0
 727  CONST_19  O20  C17  C18  C13  180.00   0.0  0
 727  CONST_20  O20  C17  C16  C15  180.00   0.0  0
 727  CONST_21  O19  C3   N1   N2   180.00   0.0  0
 727  CONST_22  O9   C8   N4   C5   180.00   0.0  0
 727  CONST_23  O9   C8   N7   C6   180.00   0.0  0
 727  CONST_24  O10  C5   N4   C8   180.00   0.0  0
 727  CONST_26  H15  C15  C14  N2     0.00   0.0  0
 727  CONST_27  H18  C18  C13  C3     0.00   0.0  0
 727  CONST_28  H22  C22  C11  C6     0.00   0.0  0
 727  CONST_29  H26  C26  C11  C6     0.00   0.0  0
 727  CONST_30  H23  C23  C22  C11  180.00   0.0  0
 727  CONST_31  H25  C25  C26  C11  180.00   0.0  0
 727  CONST_32  H16  C16  C15  C14  180.00   0.0  0
 727  CONST_33  H24  C24  C23  C22  180.00   0.0  0
 727  CONST_34  HN7  N7   C8   N4   180.00   0.0  0
 727  CONST_35  HN4  N4   C5   C6   180.00   0.0  0
 727  Var_01    C6   C12  N1   N2   -62.69  30.0  3
 727  Var_02    H21  C21  O20  C17  -59.75  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 727  chir_01  C6  N7  C11  C5  negativ

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
 727  plan-1  C6   0.020
 727  plan-1  C11  0.020
 727  plan-1  C22  0.020
 727  plan-1  C23  0.020
 727  plan-1  C24  0.020
 727  plan-1  C25  0.020
 727  plan-1  C26  0.020
 727  plan-1  H22  0.020
 727  plan-1  H23  0.020
 727  plan-1  H24  0.020
 727  plan-1  H25  0.020
 727  plan-1  H26  0.020
 727  plan-2  N1   0.020
 727  plan-2  N2   0.020
 727  plan-2  C3   0.020
 727  plan-2  C12  0.020
 727  plan-2  C13  0.020
 727  plan-2  C14  0.020
 727  plan-2  C15  0.020
 727  plan-2  C16  0.020
 727  plan-2  C17  0.020
 727  plan-2  C18  0.020
 727  plan-2  O19  0.020
 727  plan-2  O20  0.020
 727  plan-2  HN2  0.020
 727  plan-2  H15  0.020
 727  plan-2  H16  0.020
 727  plan-2  H18  0.020
 727  plan-3  N4   0.020
 727  plan-3  C5   0.020
 727  plan-3  C6   0.020
 727  plan-3  N7   0.020
 727  plan-3  C8   0.020
 727  plan-3  O9   0.020
 727  plan-3  HN4  0.020
 727  plan-3  HN7  0.020
 727  plan-3  O10  0.020

