# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:13:34 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4
#
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
 C00  C00  2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione  ligand  40  25  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C00
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
 C00  C1    C  CR16  0  -0.302  -5.3798   1.2422   0.0075
 C00  C2    C  CR16  0  -0.226  -5.2830   0.9802   1.3691
 C00  C6    C  CR56  0  -0.018  -3.0704   0.2325   1.0527
 C00  C8    C  CR56  0  -0.059  -3.1667   0.4973  -0.3063
 C00  C15   C  CR5   0   0.560  -1.8746   0.1337  -0.9306
 C00  C26   C  CR6   0   0.257   0.2420  -0.8238  -0.0782
 C00  C28   C  CR16  0  -0.325   1.3426   0.0083   0.0230
 C00  C30   C  CR6   0   0.069   2.6353  -0.4835  -0.1433
 C00  C32   C  CR16  0  -0.294   2.7785  -1.8444  -0.4175
 C00  C34   C  CR16  0  -0.373   1.6841  -2.6850  -0.5218
 C00  C36   C  CR6   0   0.326   0.3974  -2.1831  -0.3524
 C00  C41   C  CR16  0  -0.240   6.0987   0.7841   0.6569
 C00  C21   C  CR5   0   0.571  -1.7215  -0.3092   1.3303
 C00  C4    C  CR16  0  -0.325  -4.1134   0.4638   1.9211
 C00  N19   N  NR5   0  -0.714  -1.0609  -0.3135   0.1089
 C00  O17   O  O     0  -0.392  -1.5367   0.1915  -2.0839
 C00  C10   C  CR6   0   0.086  -4.3221   1.0088  -0.8786
 C00  O39   O  OH1   0  -0.608  -0.7114  -2.9296  -0.4376
 C00  C45   C  CR6   0   0.093   3.8083   0.4049  -0.0292
 C00  C46   C  CR16  0  -0.313   4.9962  -0.0505   0.5463
 C00  C44   C  CR16  0  -0.314   3.7578   1.7219  -0.4904
 C00  C43   C  CR16  0  -0.240   4.8586   2.5582  -0.3764
 C00  C42   C  CR16  0  -0.268   6.0345   2.0932   0.1977
 C00  H1    H  HCR6  0   0.271  -6.3077   1.6418  -0.3824
 C00  H2    H  HCR6  0   0.278  -6.1329   1.1824   2.0071
 C00  H13   H  HCH3  0   0.257  -3.7374   2.0622  -2.6561
 C00  H13A  H  HCH3  0   0.257  -4.2623   0.4150  -2.9435
 C00  H13B  H  HCH3  0   0.252  -5.4522   1.6626  -2.5731
 C00  H28   H  HCR6  0   0.269   1.1764   1.0530   0.2552
 C00  H32   H  HCR6  0   0.265   3.7649  -2.2622  -0.5743
 C00  H34   H  HCR6  0   0.282   1.8321  -3.7355  -0.7424
 C00  H41   H  HCR6  0   0.258   7.0075   0.4119   1.1118
 C00  H4    H  HCR6  0   0.275  -4.0328   0.2572   2.9798
 C00  HO39  H  HOH1  0   0.484  -0.4879  -3.8514  -0.6119
 C00  H46   H  HCR6  0   0.254   5.0567  -1.0612   0.9311
 C00  H44   H  HCR6  0   0.254   2.8564   2.0947  -0.9613
 C00  H43   H  HCR6  0   0.258   4.7992   3.5740  -0.7457
 C00  H42   H  HCR6  0   0.257   6.8930   2.7461   0.2857
 C00  C13   C  CH3   0  -0.729  -4.4523   1.3022  -2.3402
 C00  O23   O  O     0  -0.392  -1.2539  -0.6799   2.3751

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
 C00  C1   C2    aromatic  1.390  0.020  1.390
 C00  C1   C10   aromatic  1.399  0.020  1.399
 C00  C2   C4    aromatic  1.393  0.020  1.393
 C00  C6   C8    aromatic  1.388  0.020  1.388
 C00  C6   C21   single    1.480  0.020  1.480
 C00  C6   C4    aromatic  1.377  0.020  1.377
 C00  C8   C15   single    1.480  0.020  1.480
 C00  C8   C10   aromatic  1.387  0.020  1.387
 C00  C13  C10   single    1.496  0.020  1.496
 C00  C15  N19   single    1.394  0.020  1.394
 C00  C15  O17   double    1.203  0.020  1.203
 C00  C26  C28   aromatic  1.383  0.020  1.383
 C00  C26  C36   aromatic  1.395  0.020  1.395
 C00  C26  N19   single    1.412  0.020  1.412
 C00  C28  C30   aromatic  1.393  0.020  1.393
 C00  C30  C32   aromatic  1.396  0.020  1.396
 C00  C30  C45   single    1.476  0.020  1.476
 C00  C32  C34   aromatic  1.384  0.020  1.384
 C00  C34  C36   aromatic  1.392  0.020  1.392
 C00  C36  O39   single    1.339  0.020  1.339
 C00  C41  C46   aromatic  1.387  0.020  1.387
 C00  C41  C42   aromatic  1.389  0.020  1.389
 C00  O23  C21   double    1.203  0.020  1.203
 C00  C21  N19   single    1.389  0.020  1.389
 C00  C45  C46   aromatic  1.396  0.020  1.396
 C00  C45  C44   aromatic  1.396  0.020  1.396
 C00  C44  C43   aromatic  1.387  0.020  1.387
 C00  C43  C42   aromatic  1.389  0.020  1.389
 C00  C1   H1    single    0.930  0.020  1.080
 C00  C2   H2    single    0.930  0.020  1.080
 C00  C13  H13   single    0.970  0.020  1.090
 C00  C13  H13A  single    0.970  0.020  1.090
 C00  C13  H13B  single    0.970  0.020  1.090
 C00  C28  H28   single    0.930  0.020  1.080
 C00  C32  H32   single    0.930  0.020  1.080
 C00  C34  H34   single    0.930  0.020  1.080
 C00  C41  H41   single    0.930  0.020  1.080
 C00  C4   H4    single    0.930  0.020  1.080
 C00  O39  HO39  single    0.850  0.020  0.980
 C00  C46  H46   single    0.930  0.020  1.080
 C00  C44  H44   single    0.930  0.020  1.080
 C00  C43  H43   single    0.930  0.020  1.080
 C00  C42  H42   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
 C00  H1    C1   C10   118.76  3.000
 C00  H1    C1   C2    118.82  3.000
 C00  C10   C1   C2    122.42  3.000
 C00  H2    C2   C4    119.69  3.000
 C00  H2    C2   C1    119.20  3.000
 C00  C4    C2   C1    121.12  3.000
 C00  C4    C6   C21   129.32  3.000
 C00  C4    C6   C8    122.21  3.000
 C00  C21   C6   C8    108.47  3.000
 C00  C10   C8   C15   130.06  3.000
 C00  C10   C8   C6    122.15  3.000
 C00  C15   C8   C6    107.79  3.000
 C00  O17   C15  N19   124.49  3.000
 C00  O17   C15  C8    129.61  3.000
 C00  N19   C15  C8    105.89  3.000
 C00  N19   C26  C36   118.75  3.000
 C00  N19   C26  C28   120.47  3.000
 C00  C36   C26  C28   120.78  3.000
 C00  H28   C28  C30   120.56  3.000
 C00  H28   C28  C26   118.28  3.000
 C00  C30   C28  C26   121.14  3.000
 C00  C45   C30  C32   121.37  3.000
 C00  C45   C30  C28   121.05  3.000
 C00  C32   C30  C28   117.57  3.000
 C00  H32   C32  C34   118.37  3.000
 C00  H32   C32  C30   119.88  3.000
 C00  C34   C32  C30   121.74  3.000
 C00  H34   C34  C36   120.05  3.000
 C00  H34   C34  C32   119.75  3.000
 C00  C36   C34  C32   120.20  3.000
 C00  O39   C36  C34   123.83  3.000
 C00  O39   C36  C26   117.60  3.000
 C00  C34   C36  C26   118.57  3.000
 C00  H41   C41  C42   120.13  3.000
 C00  H41   C41  C46   119.60  3.000
 C00  C42   C41  C46   120.27  3.000
 C00  N19   C21  O23   125.31  3.000
 C00  N19   C21  C6    105.65  3.000
 C00  O23   C21  C6    129.04  3.000
 C00  H4    C4   C6    121.93  3.000
 C00  H4    C4   C2    121.43  3.000
 C00  C6    C4   C2    116.65  3.000
 C00  C21   N19  C26   123.84  3.000
 C00  C21   N19  C15   112.16  3.000
 C00  C26   N19  C15   123.77  3.000
 C00  C13   C10  C8    123.21  3.000
 C00  C13   C10  C1    121.33  3.000
 C00  C8    C10  C1    115.46  3.000
 C00  HO39  O39  C36   110.63  3.000
 C00  C44   C45  C46   118.33  3.000
 C00  C44   C45  C30   120.90  3.000
 C00  C46   C45  C30   120.78  3.000
 C00  H46   C46  C45   119.88  3.000
 C00  H46   C46  C41   119.26  3.000
 C00  C45   C46  C41   120.85  3.000
 C00  H44   C44  C43   119.26  3.000
 C00  H44   C44  C45   119.88  3.000
 C00  C43   C44  C45   120.85  3.000
 C00  H43   C43  C42   120.11  3.000
 C00  H43   C43  C44   119.61  3.000
 C00  C42   C43  C44   120.27  3.000
 C00  H42   C42  C43   120.22  3.000
 C00  H42   C42  C41   120.34  3.000
 C00  C43   C42  C41   119.44  3.000
 C00  H13B  C13  H13A  108.15  3.000
 C00  H13B  C13  H13   108.04  3.000
 C00  H13A  C13  H13   107.03  3.000
 C00  H13B  C13  C10   110.73  3.000
 C00  H13A  C13  C10   111.47  3.000
 C00  H13   C13  C10   111.26  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
 C00  CONST_01  C6   C4   C2   C1     0.00   0.0  0
 C00  CONST_02  C6   C8   C10  C1     0.00   0.0  0
 C00  CONST_03  C8   C10  C1   C2     0.00   0.0  0
 C00  CONST_04  C8   C6   C4   C2     0.00   0.0  0
 C00  CONST_05  C32  C30  C28  C26    0.00   0.0  0
 C00  CONST_06  C45  C30  C28  C26  180.00   0.0  0
 C00  CONST_07  C32  C34  C36  C26    0.00   0.0  0
 C00  CONST_08  C34  C36  C26  C28    0.00   0.0  0
 C00  CONST_09  C34  C32  C30  C28    0.00   0.0  0
 C00  CONST_12  C36  C26  C28  C30    0.00   0.0  0
 C00  CONST_13  C36  C34  C32  C30    0.00   0.0  0
 C00  CONST_14  C41  C46  C45  C30  180.00   0.0  0
 C00  CONST_15  C43  C44  C45  C30  180.00   0.0  0
 C00  CONST_18  C45  C30  C32  C34  180.00   0.0  0
 C00  CONST_19  C44  C45  C46  C41    0.00   0.0  0
 C00  CONST_20  C44  C43  C42  C41    0.00   0.0  0
 C00  CONST_21  C10  C1   C2   C4     0.00   0.0  0
 C00  CONST_22  C10  C8   C6   C4     0.00   0.0  0
 C00  CONST_23  C42  C41  C46  C45    0.00   0.0  0
 C00  CONST_24  C42  C43  C44  C45    0.00   0.0  0
 C00  CONST_25  C43  C42  C41  C46    0.00   0.0  0
 C00  CONST_26  C43  C44  C45  C46    0.00   0.0  0
 C00  CONST_27  N19  C26  C28  C30  180.00   0.0  0
 C00  CONST_28  N19  C26  C36  C34  180.00   0.0  0
 C00  CONST_29  C26  N19  C15  C8   180.00   0.0  0
 C00  CONST_30  C21  N19  C15  C8     0.00   0.0  0
 C00  CONST_31  C13  C10  C1   C2   180.00   0.0  0
 C00  CONST_32  C13  C10  C8   C6   180.00   0.0  0
 C00  CONST_33  C15  C8   C10  C13    0.00   0.0  0
 C00  CONST_34  O39  C36  C26  C28  180.00   0.0  0
 C00  CONST_35  O39  C36  C34  C32  180.00   0.0  0
 C00  CONST_36  O39  C36  C26  N19    0.00   0.0  0
 C00  CONST_37  O17  C15  N19  C26    0.00   0.0  0
 C00  CONST_38  O17  C15  N19  C21  180.00   0.0  0
 C00  CONST_39  H4   C4   C2   C1   180.00   0.0  0
 C00  CONST_40  H2   C2   C4   C6   180.00   0.0  0
 C00  CONST_41  H1   C1   C10  C8   180.00   0.0  0
 C00  CONST_42  H34  C34  C36  C26  180.00   0.0  0
 C00  CONST_43  H32  C32  C30  C28  180.00   0.0  0
 C00  CONST_44  H46  C46  C45  C30    0.00   0.0  0
 C00  CONST_45  H44  C44  C45  C30    0.00   0.0  0
 C00  CONST_46  H28  C28  C30  C32  180.00   0.0  0
 C00  CONST_47  H43  C43  C42  C41  180.00   0.0  0
 C00  CONST_48  H41  C41  C46  C45  180.00   0.0  0
 C00  CONST_49  H42  C42  C41  C46  180.00   0.0  0
 C00  Var_01    C28  C26  N19  C15   93.53  30.0  2
 C00  Var_02    H13  C13  C10  C1   118.05  30.0  2

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
 C00  plan-1  C26  0.020
 C00  plan-1  C28  0.020
 C00  plan-1  C30  0.020
 C00  plan-1  C32  0.020
 C00  plan-1  C34  0.020
 C00  plan-1  C36  0.020
 C00  plan-1  N19  0.020
 C00  plan-1  O39  0.020
 C00  plan-1  C45  0.020
 C00  plan-1  H28  0.020
 C00  plan-1  H32  0.020
 C00  plan-1  H34  0.020
 C00  plan-2  C30  0.020
 C00  plan-2  C41  0.020
 C00  plan-2  C45  0.020
 C00  plan-2  C46  0.020
 C00  plan-2  C44  0.020
 C00  plan-2  C43  0.020
 C00  plan-2  C42  0.020
 C00  plan-2  H41  0.020
 C00  plan-2  H46  0.020
 C00  plan-2  H44  0.020
 C00  plan-2  H43  0.020
 C00  plan-2  H42  0.020
 C00  plan-3  C1   0.020
 C00  plan-3  C2   0.020
 C00  plan-3  C6   0.020
 C00  plan-3  C8   0.020
 C00  plan-3  C15  0.020
 C00  plan-3  C26  0.020
 C00  plan-3  C21  0.020
 C00  plan-3  C4   0.020
 C00  plan-3  N19  0.020
 C00  plan-3  O17  0.020
 C00  plan-3  C10  0.020
 C00  plan-3  H1   0.020
 C00  plan-3  H2   0.020
 C00  plan-3  H4   0.020
 C00  plan-3  C13  0.020
 C00  plan-3  O23  0.020

