# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 10:09:33 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-3,3-dimethyl-2,3-dihydro-1H-indol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CNc2cc(O)c(cc12)C(=O)N3Cc4ccccc4C3
#
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
 L81  L81  5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-3,3-dimethyl-2,3-dihydro-1H-indol-6-ol  ligand  43  23  .  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_L81
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
 L81  C1    C  CH3   0  -0.649   2.4938   3.2216   0.5598
 L81  C19   C  CH3   0  -0.634   3.9946   1.7544   1.9380
 L81  C2    C  CR5   0  -0.151   3.2983   1.9287   0.5834
 L81  C3    C  CH2   0  -0.261   4.3317   1.8714  -0.5655
 L81  C4    C  CR56  0   0.072   2.4793   0.6955   0.2742
 L81  C5    C  CR16  0  -0.341   1.2514   0.2851   0.7313
 L81  C6    C  CR6   0  -0.193   0.7287  -0.9541   0.3422
 L81  C7    C  C     0   0.520  -0.5781  -1.4290   0.8804
 L81  O8    O  O     0  -0.496  -0.6638  -2.4104   1.6089
 L81  N9    N  NR5   0  -0.495  -1.6604  -0.7060   0.5413
 L81  C10   C  CH2   0  -0.278  -2.9853  -1.0890   1.0192
 L81  C11   C  CR56  0   0.044  -3.8875  -0.1937   0.2302
 L81  C12   C  CR16  0  -0.314  -5.2708  -0.1149   0.2621
 L81  C13   C  CR16  0  -0.256  -5.9065   0.7963  -0.5725
 L81  C14   C  CR16  0  -0.256  -5.1664   1.6131  -1.4235
 L81  C15   C  CR16  0  -0.312  -3.7795   1.5309  -1.4505
 L81  C16   C  CR56  0   0.051  -3.1515   0.6201  -0.6158
 L81  C17   C  CH2   0  -0.267  -1.6860   0.3600  -0.4590
 L81  C18   C  CR6   0   0.348   1.4734  -1.7685  -0.5136
 L81  O19   O  OH1   0  -0.627   0.9255  -2.9423  -0.8852
 L81  C20   C  CR16  0  -0.484   2.7199  -1.3622  -0.9926
 L81  C21   C  CR56  0   0.367   3.2126  -0.1311  -0.5849
 L81  N5    N  NR15  0  -0.682   4.4159   0.4525  -0.8956
 L81  H11C  H  HCH3  0   0.230   1.9609   3.3360  -0.3849
 L81  HA2   H  HCH3  0   0.231   1.7579   3.2437   1.3658
 L81  HB3   H  HCH3  0   0.232   3.1445   4.0890   0.6867
 L81  HA1   H  HCH2  0   0.230   3.9768   2.4544  -1.4251
 L81  HB2   H  HCH2  0   0.237   5.3031   2.2695  -0.2685
 L81  HB1   H  HCH3  0   0.229   3.2614   1.6837   2.7432
 L81  HC2   H  HCH3  0   0.231   4.6013   0.8474   1.9576
 L81  HD3   H  HCH3  0   0.227   4.6510   2.6013   2.1506
 L81  HA    H  HNR5  0   0.379   4.8608   0.1985  -1.7639
 L81  H5    H  HCR6  0   0.255   0.6806   0.9181   1.4025
 L81  HC1   H  HCH2  0   0.259  -3.1835  -2.1471   0.8271
 L81  HD2   H  HCH2  0   0.260  -3.0812  -0.9329   2.0977
 L81  HD1   H  HCH2  0   0.261  -1.1600   1.2555  -0.1193
 L81  HE2   H  HCH2  0   0.265  -1.2176   0.0431  -1.3945
 L81  HB    H  HCR6  0   0.254  -5.8496  -0.7486   0.9226
 L81  HC    H  HCR6  0   0.257  -6.9861   0.8728  -0.5610
 L81  HD    H  HCR6  0   0.257  -5.6764   2.3181  -2.0671
 L81  HE    H  HCR6  0   0.253  -3.2028   2.1675  -2.1102
 L81  HF    H  HOH1  0   0.476   1.5071  -3.4037  -1.4996
 L81  HG    H  HCR6  0   0.268   3.2800  -1.9941  -1.6734

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
 L81  C1   C2    single    1.523  0.020  1.523
 L81  C2   C3    single    1.546  0.020  1.546
 L81  C2   C4    single    1.512  0.020  1.512
 L81  C2   C19   single    1.533  0.020  1.533
 L81  C3   N5    single    1.459  0.020  1.459
 L81  C4   C5    aromatic  1.373  0.020  1.373
 L81  C4   C21   aromatic  1.400  0.020  1.400
 L81  C5   C6    aromatic  1.400  0.020  1.400
 L81  C6   C7    single    1.491  0.020  1.491
 L81  C6   C18   aromatic  1.396  0.020  1.396
 L81  C7   O8    double    1.225  0.020  1.225
 L81  C7   N9    single    1.345  0.020  1.345
 L81  N9   C10   single    1.460  0.020  1.460
 L81  N9   C17   single    1.462  0.020  1.462
 L81  C10  C11   single    1.496  0.020  1.496
 L81  C11  C12   aromatic  1.386  0.020  1.386
 L81  C11  C16   aromatic  1.386  0.020  1.386
 L81  C12  C13   aromatic  1.390  0.020  1.390
 L81  C13  C14   aromatic  1.392  0.020  1.392
 L81  C14  C15   aromatic  1.390  0.020  1.390
 L81  C15  C16   aromatic  1.386  0.020  1.386
 L81  C16  C17   single    1.497  0.020  1.497
 L81  C18  O19   single    1.348  0.020  1.348
 L81  C18  C20   aromatic  1.396  0.020  1.396
 L81  C20  C21   aromatic  1.387  0.020  1.387
 L81  C21  N5    single    1.373  0.020  1.373
 L81  C1   H11C  single    0.970  0.020  1.090
 L81  C1   HA2   single    0.970  0.020  1.090
 L81  C1   HB3   single    0.970  0.020  1.090
 L81  C3   HA1   single    0.970  0.020  1.090
 L81  C3   HB2   single    0.970  0.020  1.090
 L81  C19  HB1   single    0.970  0.020  1.090
 L81  C19  HC2   single    0.970  0.020  1.090
 L81  C19  HD3   single    0.970  0.020  1.090
 L81  N5   HA    single    0.890  0.020  1.040
 L81  C5   H5    single    0.930  0.020  1.080
 L81  C10  HC1   single    0.970  0.020  1.090
 L81  C10  HD2   single    0.970  0.020  1.090
 L81  C17  HD1   single    0.970  0.020  1.090
 L81  C17  HE2   single    0.970  0.020  1.090
 L81  C12  HB    single    0.930  0.020  1.080
 L81  C13  HC    single    0.930  0.020  1.080
 L81  C14  HD    single    0.930  0.020  1.080
 L81  C15  HE    single    0.930  0.020  1.080
 L81  O19  HF    single    0.850  0.020  0.980
 L81  C20  HG    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
 L81  HB3   C1   HA2   107.45  3.000
 L81  HB3   C1   H11C  107.97  3.000
 L81  HA2   C1   H11C  107.94  3.000
 L81  HB3   C1   C2    110.97  3.000
 L81  HA2   C1   C2    111.22  3.000
 L81  H11C  C1   C2    111.13  3.000
 L81  HD3   C19  HC2   107.86  3.000
 L81  HD3   C19  HB1   108.08  3.000
 L81  HC2   C19  HB1   107.84  3.000
 L81  HD3   C19  C2    110.90  3.000
 L81  HC2   C19  C2    111.28  3.000
 L81  HB1   C19  C2    110.74  3.000
 L81  C4    C2   C3    100.36  3.000
 L81  C4    C2   C19   109.51  3.000
 L81  C3    C2   C19   110.41  3.000
 L81  C19   C2   C1    110.50  3.000
 L81  C4    C2   C1    113.77  3.000
 L81  C3    C2   C1    111.90  3.000
 L81  HB2   C3   HA1   107.90  3.000
 L81  HB2   C3   N5    111.41  3.000
 L81  HA1   C3   N5    110.98  3.000
 L81  HB2   C3   C2    112.28  3.000
 L81  HA1   C3   C2    110.24  3.000
 L81  N5    C3   C2    104.04  3.000
 L81  C21   C4   C5    119.76  3.000
 L81  C21   C4   C2    108.87  3.000
 L81  C5    C4   C2    131.30  3.000
 L81  H5    C5   C6    119.47  3.000
 L81  H5    C5   C4    120.14  3.000
 L81  C6    C5   C4    120.39  3.000
 L81  C18   C6   C7    120.19  3.000
 L81  C18   C6   C5    119.17  3.000
 L81  C7    C6   C5    120.58  3.000
 L81  N9    C7   O8    121.62  3.000
 L81  N9    C7   C6    116.30  3.000
 L81  O8    C7   C6    122.07  3.000
 L81  C17   N9   C10   113.55  3.000
 L81  C17   N9   C7    125.34  3.000
 L81  C10   N9   C7    120.45  3.000
 L81  HD2   C10  HC1   107.18  3.000
 L81  HD2   C10  C11   112.43  3.000
 L81  HC1   C10  C11   112.16  3.000
 L81  HD2   C10  N9    111.40  3.000
 L81  HC1   C10  N9    111.16  3.000
 L81  C11   C10  N9    102.57  3.000
 L81  C16   C11  C12   120.72  3.000
 L81  C16   C11  C10   110.68  3.000
 L81  C12   C11  C10   128.60  3.000
 L81  HB    C12  C13   120.37  3.000
 L81  HB    C12  C11   120.94  3.000
 L81  C13   C12  C11   118.69  3.000
 L81  HC    C13  C14   119.68  3.000
 L81  HC    C13  C12   119.75  3.000
 L81  C14   C13  C12   120.57  3.000
 L81  HD    C14  C15   119.82  3.000
 L81  HD    C14  C13   119.67  3.000
 L81  C15   C14  C13   120.50  3.000
 L81  HE    C15  C16   120.79  3.000
 L81  HE    C15  C14   120.56  3.000
 L81  C16   C15  C14   118.65  3.000
 L81  C17   C16  C15   128.39  3.000
 L81  C17   C16  C11   110.74  3.000
 L81  C15   C16  C11   120.87  3.000
 L81  HE2   C17  HD1   107.30  3.000
 L81  HE2   C17  C16   112.35  3.000
 L81  HD1   C17  C16   111.19  3.000
 L81  HE2   C17  N9    111.51  3.000
 L81  HD1   C17  N9    112.11  3.000
 L81  C16   C17  N9    102.45  3.000
 L81  C20   C18  O19   121.46  3.000
 L81  C20   C18  C6    121.12  3.000
 L81  O19   C18  C6    117.40  3.000
 L81  HF    O19  C18   110.33  3.000
 L81  HG    C20  C21   121.20  3.000
 L81  HG    C20  C18   120.47  3.000
 L81  C21   C20  C18   118.34  3.000
 L81  N5    C21  C20   128.46  3.000
 L81  N5    C21  C4    110.31  3.000
 L81  C20   C21  C4    121.22  3.000
 L81  HA    N5   C21   118.34  3.000
 L81  HA    N5   C3    117.72  3.000
 L81  C21   N5   C3    108.16  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
 L81  CONST_01  C18   C6   C5   C4      0.00   0.0  0
 L81  CONST_02  C18   C20  C21  C4      0.00   0.0  0
 L81  CONST_03  C20   C21  C4   C5      0.00   0.0  0
 L81  CONST_04  C20   C18  C6   C5      0.00   0.0  0
 L81  CONST_05  C21   C4   C5   C6      0.00   0.0  0
 L81  CONST_06  C21   C20  C18  C6      0.00   0.0  0
 L81  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 L81  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 L81  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 L81  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 L81  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 L81  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 L81  CONST_13  C7    C6   C5   C4    180.00   0.0  0
 L81  CONST_14  O19   C18  C6   C5    180.00   0.0  0
 L81  CONST_15  C20   C18  C6   C7    180.00   0.0  0
 L81  CONST_16  C21   C20  C18  O19   180.00   0.0  0
 L81  CONST_17  C10   N9   C7   C6    180.00   0.0  0
 L81  CONST_18  C17   N9   C7   C6      0.00   0.0  0
 L81  CONST_19  H5    C5   C4   C2      0.00   0.0  0
 L81  CONST_20  HG    C20  C21  C4    180.00   0.0  0
 L81  CONST_21  HB    C12  C11  C10     0.00   0.0  0
 L81  CONST_22  HC    C13  C12  C11   180.00   0.0  0
 L81  CONST_23  HE    C15  C16  C11   180.00   0.0  0
 L81  CONST_24  HD    C14  C13  C12   180.00   0.0  0
 L81  CONST_25  C10   N9   C7   O8      0.00   0.0  0
 L81  CONST_26  C17   N9   C7   O8    180.00   0.0  0
 L81  Var_01    C21   N5   C3   C2     28.03  30.0  1
 L81  Var_02    C5    C4   C2   C3   -165.44  30.0  1
 L81  Var_03    C4    C21  N5   C3    -17.17  30.0  1
 L81  Var_04    N5    C3   C2   C4    -26.83  30.0  1
 L81  Var_05    C12   C11  C10  N9    179.78  30.0  1
 L81  Var_06    C11   C16  C17  N9      1.20  30.0  1
 L81  Var_07    C16   C17  N9   C10    -1.20  30.0  1
 L81  Var_08    C17   N9   C10  C11     0.77  30.0  1
 L81  Var_09    N9    C7   C6   C5     64.63  30.0  2
 L81  Var_10    H11C  C1   C2   C3     58.85  30.0  3
 L81  Var_11    HB1   C19  C2   C3   -173.76  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
 L81  plan-1  C2   0.020
 L81  plan-1  C4   0.020
 L81  plan-1  C5   0.020
 L81  plan-1  C6   0.020
 L81  plan-1  C7   0.020
 L81  plan-1  C18  0.020
 L81  plan-1  O19  0.020
 L81  plan-1  C20  0.020
 L81  plan-1  C21  0.020
 L81  plan-1  N5   0.020
 L81  plan-1  H5   0.020
 L81  plan-1  HG   0.020
 L81  plan-2  C10  0.020
 L81  plan-2  C11  0.020
 L81  plan-2  C12  0.020
 L81  plan-2  C13  0.020
 L81  plan-2  C14  0.020
 L81  plan-2  C15  0.020
 L81  plan-2  C16  0.020
 L81  plan-2  C17  0.020
 L81  plan-2  HB   0.020
 L81  plan-2  HC   0.020
 L81  plan-2  HD   0.020
 L81  plan-2  HE   0.020
 L81  plan-3  C6   0.020
 L81  plan-3  C7   0.020
 L81  plan-3  O8   0.020
 L81  plan-3  N9   0.020
 L81  plan-3  C10  0.020
 L81  plan-3  C17  0.020

