# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 03:13:57 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12
#
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
 14C  14C  2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione  ligand  28  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_14C
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
 14C  C10   C   CR6   0   0.089  -3.7917  -0.6095   0.1994
 14C  C13   C   CH3   0  -0.729  -4.2022  -1.9946   0.5895
 14C  C30   C   CR6   0   0.159   3.4000  -0.1576   0.6810
 14C  C28   C   CR16  0  -0.299   2.0762   0.2525   0.6978
 14C  N32   N   N     0  -0.390   3.8587  -1.1958   0.0273
 14C  C34   C   CR16  0  -0.061   2.9852  -1.9053  -0.6813
 14C  C36   C   CR16  0  -0.347   1.6397  -1.5964  -0.7637
 14C  C26   C   CR6   0   0.452   1.1809  -0.4941  -0.0525
 14C  N19   N   NR5   0  -0.736  -0.1756  -0.1328  -0.0895
 14C  C21   C   CR5   0   0.578  -0.6404   1.1456  -0.4083
 14C  O23   O   O     0  -0.383   0.0516   2.0851  -0.6948
 14C  C6    C   CR56  0  -0.017  -2.1124   1.0654  -0.3246
 14C  C4    C   CR16  0  -0.321  -3.0483   2.0509  -0.5461
 14C  C2    C   CR16  0  -0.224  -4.3834   1.6886  -0.3887
 14C  C15   C   CR5   0   0.565  -1.2294  -1.0153   0.1912
 14C  O17   O   O     0  -0.383  -1.0884  -2.1671   0.5022
 14C  C8    C   CR56  0  -0.056  -2.4683  -0.2263   0.0349
 14C  C1    C   CR16  0  -0.299  -4.7394   0.3946  -0.0262
 14C  H13   H   HCH3  0   0.258  -3.7700  -2.2801   1.5484
 14C  H13A  H   HCH3  0   0.254  -5.2850  -2.0671   0.6701
 14C  H13B  H   HCH3  0   0.258  -3.8679  -2.7277  -0.1448
 14C  H28   H   HCR6  0   0.310   1.7625   1.1060   1.2801
 14C  H34   H   HCR6  0   0.288   3.3813  -2.7580  -1.2182
 14C  H36   H   HCR6  0   0.296   0.9816  -2.1939  -1.3769
 14C  H4    H   HCR6  0   0.278  -2.7640   3.0561  -0.8257
 14C  H2    H   HCR6  0   0.280  -5.1606   2.4235  -0.5490
 14C  H1    H   HCR6  0   0.273  -5.7891   0.1538   0.0863
 14C  CL39  CL  CL    0  -0.094   4.5537   0.7523   1.6004

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
 14C  C10   C13   single    1.496  0.020  1.496
 14C  C10   C8    aromatic  1.388  0.020  1.388
 14C  C10   C1    aromatic  1.399  0.020  1.399
 14C  CL39  C30   single    1.733  0.020  1.733
 14C  C30   C28   aromatic  1.386  0.020  1.386
 14C  C30   N32   aromatic  1.310  0.020  1.310
 14C  C28   C26   aromatic  1.386  0.020  1.386
 14C  N32   C34   aromatic  1.330  0.020  1.330
 14C  C34   C36   aromatic  1.383  0.020  1.383
 14C  C36   C26   aromatic  1.390  0.020  1.390
 14C  C26   N19   single    1.404  0.020  1.404
 14C  N19   C21   single    1.397  0.020  1.397
 14C  N19   C15   single    1.403  0.020  1.403
 14C  C21   O23   double    1.201  0.020  1.201
 14C  C21   C6    single    1.477  0.020  1.477
 14C  C6    C4    aromatic  1.377  0.020  1.377
 14C  C6    C8    aromatic  1.387  0.020  1.387
 14C  C4    C2    aromatic  1.392  0.020  1.392
 14C  C2    C1    aromatic  1.390  0.020  1.390
 14C  C15   O17   double    1.201  0.020  1.201
 14C  C15   C8    single    1.477  0.020  1.477
 14C  C13   H13   single    0.970  0.020  1.090
 14C  C13   H13A  single    0.970  0.020  1.090
 14C  C13   H13B  single    0.970  0.020  1.090
 14C  C28   H28   single    0.930  0.020  1.080
 14C  C34   H34   single    0.930  0.020  1.080
 14C  C36   H36   single    0.930  0.020  1.080
 14C  C4    H4    single    0.930  0.020  1.080
 14C  C2    H2    single    0.930  0.020  1.080
 14C  C1    H1    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
 14C  C1    C10  C8    115.39  3.000
 14C  C1    C10  C13   121.37  3.000
 14C  C8    C10  C13   123.24  3.000
 14C  H13B  C13  H13A  108.08  3.000
 14C  H13B  C13  H13   107.15  3.000
 14C  H13A  C13  H13   108.18  3.000
 14C  H13B  C13  C10   111.26  3.000
 14C  H13A  C13  C10   110.73  3.000
 14C  H13   C13  C10   111.29  3.000
 14C  N32   C30  C28   125.10  3.000
 14C  N32   C30  CL39  116.60  3.000
 14C  C28   C30  CL39  118.30  3.000
 14C  H28   C28  C26   122.00  3.000
 14C  H28   C28  C30   121.19  3.000
 14C  C26   C28  C30   116.81  3.000
 14C  C34   N32  C30   117.31  3.000
 14C  H34   C34  C36   120.16  3.000
 14C  H34   C34  N32   116.36  3.000
 14C  C36   C34  N32   123.48  3.000
 14C  H36   C36  C26   121.89  3.000
 14C  H36   C36  C34   120.21  3.000
 14C  C26   C36  C34   117.90  3.000
 14C  N19   C26  C36   120.63  3.000
 14C  N19   C26  C28   119.97  3.000
 14C  C36   C26  C28   119.40  3.000
 14C  C15   N19  C21   111.80  3.000
 14C  C15   N19  C26   123.95  3.000
 14C  C21   N19  C26   124.25  3.000
 14C  C6    C21  O23   129.06  3.000
 14C  C6    C21  N19   105.60  3.000
 14C  O23   C21  N19   125.33  3.000
 14C  C8    C6   C4    122.25  3.000
 14C  C8    C6   C21   108.72  3.000
 14C  C4    C6   C21   129.02  3.000
 14C  H4    C4   C2    121.54  3.000
 14C  H4    C4   C6    121.88  3.000
 14C  C2    C4   C6    116.57  3.000
 14C  H2    C2   C1    119.15  3.000
 14C  H2    C2   C4    119.70  3.000
 14C  C1    C2   C4    121.15  3.000
 14C  C8    C15  O17   129.64  3.000
 14C  C8    C15  N19   105.83  3.000
 14C  O17   C15  N19   124.52  3.000
 14C  C15   C8   C6    108.04  3.000
 14C  C15   C8   C10   129.78  3.000
 14C  C6    C8   C10   122.18  3.000
 14C  H1    C1   C2    118.84  3.000
 14C  H1    C1   C10   118.70  3.000
 14C  C2    C1   C10   122.45  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
 14C  CONST_01  C4   C6   C8   C10     0.00   0.0  0
 14C  CONST_02  C4   C2   C1   C10     0.00   0.0  0
 14C  CONST_03  C36  C26  C28  C30     0.00   0.0  0
 14C  CONST_04  C36  C34  N32  C30     0.00   0.0  0
 14C  CONST_05  C34  N32  C30  C28     0.00   0.0  0
 14C  CONST_06  C34  C36  C26  C28     0.00   0.0  0
 14C  CONST_07  C26  C28  C30  N32     0.00   0.0  0
 14C  CONST_08  C26  C36  C34  N32     0.00   0.0  0
 14C  CONST_09  C1   C2   C4   C6      0.00   0.0  0
 14C  CONST_10  C1   C10  C8   C6      0.00   0.0  0
 14C  CONST_11  C8   C6   C4   C2      0.00   0.0  0
 14C  CONST_12  C8   C10  C1   C2      0.00   0.0  0
 14C  CONST_13  N19  C26  C28  C30   180.00   0.0  0
 14C  CONST_14  N19  C26  C36  C34   180.00   0.0  0
 14C  CONST_15  C6   C21  N19  C26   180.00   0.0  0
 14C  CONST_16  C15  N19  C21  C6      0.00   0.0  0
 14C  CONST_17  C6   C8   C10  C13   180.00   0.0  0
 14C  CONST_18  C15  C8   C10  C13     0.00   0.0  0
 14C  CONST_19  C2   C1   C10  C13   180.00   0.0  0
 14C  CONST_20  C26  C28  C30  CL39  180.00   0.0  0
 14C  CONST_21  C34  N32  C30  CL39  180.00   0.0  0
 14C  CONST_22  O23  C21  N19  C26     0.00   0.0  0
 14C  CONST_23  C15  N19  C21  O23   180.00   0.0  0
 14C  CONST_24  H2   C2   C1   C10   180.00   0.0  0
 14C  CONST_25  H34  C34  N32  C30   180.00   0.0  0
 14C  CONST_26  H36  C36  C26  C28   180.00   0.0  0
 14C  CONST_27  H28  C28  C30  N32   180.00   0.0  0
 14C  CONST_28  H4   C4   C6   C21     0.00   0.0  0
 14C  CONST_29  H1   C1   C2   C4    180.00   0.0  0
 14C  Var_01    C21  N19  C26  C28    52.54  30.0  2
 14C  Var_02    H13  C13  C10  C8     59.06  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
 14C  plan-1  C30   0.020
 14C  plan-1  C28   0.020
 14C  plan-1  N32   0.020
 14C  plan-1  C34   0.020
 14C  plan-1  C36   0.020
 14C  plan-1  C26   0.020
 14C  plan-1  N19   0.020
 14C  plan-1  H28   0.020
 14C  plan-1  H34   0.020
 14C  plan-1  H36   0.020
 14C  plan-1  CL39  0.020
 14C  plan-2  C10   0.020
 14C  plan-2  C13   0.020
 14C  plan-2  C26   0.020
 14C  plan-2  N19   0.020
 14C  plan-2  C21   0.020
 14C  plan-2  O23   0.020
 14C  plan-2  C6    0.020
 14C  plan-2  C4    0.020
 14C  plan-2  C2    0.020
 14C  plan-2  C15   0.020
 14C  plan-2  O17   0.020
 14C  plan-2  C8    0.020
 14C  plan-2  C1    0.020
 14C  plan-2  H4    0.020
 14C  plan-2  H2    0.020
 14C  plan-2  H1    0.020

