# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:54:36 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (3aR,4S,7R,7aS)-4,5,6,7,8,8-hexachloro-2-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)[C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl
#
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
 ENH  ENH  (3aR,4S,7R,7aS)-4,5,6,7,8,8-hexachloro-2-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione  ligand  24  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ENH
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
 ENH  CL1  CL  CL    0  -0.012  -1.6525   2.1484   1.0426
 ENH  CL2  CL  CL    0  -0.012   1.7636   2.0890   0.9772
 ENH  CL3  CL  CL    0  -0.004   2.7259  -0.1450  -1.2250
 ENH  CL   CL  CL    0  -0.004  -2.7744  -0.0528  -1.1189
 ENH  CL8  CL  CL    0   0.034  -0.0332   1.1592  -2.7325
 ENH  CL9  CL  CL    0   0.031  -0.0810  -1.6897  -2.5774
 ENH  C11  C   C     0   0.081  -0.6430   1.0801   0.2192
 ENH  C12  C   C     0   0.083   0.6869   1.0569   0.1936
 ENH  C5   C   CT    0  -0.116   1.1069  -0.1711  -0.5886
 ENH  C    C   CR15  0  -0.363   0.7485  -1.4092   0.2738
 ENH  C9   C   CR15  0  -0.362  -0.7839  -1.3816   0.3060
 ENH  C10  C   CT    0  -0.116  -1.1342  -0.1328  -0.5450
 ENH  C8   C   CT    0  -0.146  -0.0353  -0.2089  -1.6314
 ENH  N    N   NR5   0  -0.516   0.0350  -1.2178   2.4928
 ENH  C6   C   CR5   0   0.588  -1.1350  -1.2389   1.7690
 ENH  O    O   O     0  -0.392  -2.2365  -1.1500   2.2429
 ENH  C7   C   CR5   0   0.583   1.1738  -1.2884   1.7201
 ENH  O1   O   O     0  -0.389   2.3019  -1.2536   2.1336
 ENH  CN   C   CH3   0  -0.536   0.0418  -1.1061   3.9370
 ENH  H1   H   HCR5  0   0.376   1.1578  -2.3233  -0.1569
 ENH  H91  H   HCR5  0   0.376  -1.2435  -2.2831  -0.0998
 ENH  H11  H   HCH3  0   0.274   1.0616  -1.2123   4.2923
 ENH  H12  H   HCH3  0   0.269  -0.3440  -0.1366   4.2451
 ENH  H13  H   HCH3  0   0.273  -0.5705  -1.8918   4.3730

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
 ENH  CL1  C11  single  1.685  0.020  1.685
 ENH  CL2  C12  single  1.685  0.020  1.685
 ENH  CL3  C5   single  1.740  0.020  1.740
 ENH  CL   C10  single  1.740  0.020  1.740
 ENH  CL8  C8   single  1.756  0.020  1.756
 ENH  CL9  C8   single  1.758  0.020  1.758
 ENH  C11  C12  double  1.330  0.020  1.330
 ENH  C11  C10  single  1.515  0.020  1.515
 ENH  C12  C5   single  1.515  0.020  1.515
 ENH  C5   C    single  1.551  0.020  1.551
 ENH  C5   C8   single  1.547  0.020  1.547
 ENH  C    C9   single  1.533  0.020  1.533
 ENH  C    C7   single  1.512  0.020  1.512
 ENH  C    H1   single  0.970  0.020  1.090
 ENH  C9   C10  single  1.551  0.020  1.551
 ENH  C9   C6   single  1.511  0.020  1.511
 ENH  C9   H91  single  0.970  0.020  1.090
 ENH  C10  C8   single  1.547  0.020  1.547
 ENH  N    C6   single  1.376  0.020  1.376
 ENH  N    C7   single  1.378  0.020  1.378
 ENH  N    CN   single  1.449  0.020  1.449
 ENH  C6   O    double  1.202  0.020  1.202
 ENH  C7   O1   double  1.202  0.020  1.202
 ENH  CN   H11  single  0.970  0.020  1.090
 ENH  CN   H12  single  0.970  0.020  1.090
 ENH  CN   H13  single  0.970  0.020  1.090

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
 ENH  C10  C11  C12  107.48  3.000
 ENH  C10  C11  CL1  124.04  3.000
 ENH  C12  C11  CL1  128.28  3.000
 ENH  C5   C12  C11  107.52  3.000
 ENH  C5   C12  CL2  124.02  3.000
 ENH  C11  C12  CL2  128.26  3.000
 ENH  C8   C5   C    100.64  3.000
 ENH  C8   C5   C12   99.39  3.000
 ENH  C    C5   C12  107.21  3.000
 ENH  C8   C5   CL3  116.16  3.000
 ENH  C    C5   CL3  115.49  3.000
 ENH  C12  C5   CL3  115.76  3.000
 ENH  H1   C    C7   109.83  3.000
 ENH  H1   C    C9   113.49  3.000
 ENH  C7   C    C9   105.05  3.000
 ENH  H1   C    C5   111.28  3.000
 ENH  C7   C    C5   113.77  3.000
 ENH  C9   C    C5   103.20  3.000
 ENH  H91  C9   C6   109.91  3.000
 ENH  H91  C9   C10  111.48  3.000
 ENH  C6   C9   C10  113.74  3.000
 ENH  H91  C9   C    113.49  3.000
 ENH  C6   C9   C    104.73  3.000
 ENH  C10  C9   C    103.22  3.000
 ENH  C8   C10  C9   100.68  3.000
 ENH  C8   C10  C11   99.40  3.000
 ENH  C9   C10  C11  107.13  3.000
 ENH  C8   C10  CL   116.12  3.000
 ENH  C9   C10  CL   115.53  3.000
 ENH  C11  C10  CL   115.79  3.000
 ENH  C10  C8   C5    92.86  3.000
 ENH  C10  C8   CL9  113.64  3.000
 ENH  C5   C8   CL9  113.74  3.000
 ENH  C10  C8   CL8  113.76  3.000
 ENH  C5   C8   CL8  113.75  3.000
 ENH  CL9  C8   CL8  108.59  3.000
 ENH  CN   N    C7   124.00  3.000
 ENH  CN   N    C6   121.97  3.000
 ENH  C7   N    C6   114.02  3.000
 ENH  O    C6   N    124.79  3.000
 ENH  O    C6   C9   126.97  3.000
 ENH  N    C6   C9   108.24  3.000
 ENH  O1   C7   N    125.53  3.000
 ENH  O1   C7   C    126.53  3.000
 ENH  N    C7   C    107.93  3.000
 ENH  H13  CN   H12  109.31  3.000
 ENH  H13  CN   H11  109.10  3.000
 ENH  H12  CN   H11  109.13  3.000
 ENH  H13  CN   N    109.97  3.000
 ENH  H12  CN   N    110.45  3.000
 ENH  H11  CN   N    108.86  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
 ENH  CONST_01  C7   N    C6   C9    0.00   0.0  0
 ENH  CONST_02  CN   N    C6   C9  180.00   0.0  0
 ENH  CONST_03  C7   N    C6   O   180.00   0.0  0
 ENH  CONST_04  CN   N    C6   O     0.00   0.0  0
 ENH  Var_01    C10  C11  C12  C5    0.04  30.0  1
 ENH  Var_02    C6   N    C7   C    -1.60  30.0  1
 ENH  Var_03    H11  CN   N    C6  174.25  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
 ENH  chir_01  C5   C12  C    C8  negativ
 ENH  chir_02  C    C7   C9   C5  negativ
 ENH  chir_03  C9   C    C10  C6  positiv
 ENH  chir_04  C10  C11  C9   C8  positiv

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
 ENH  plan-1  C   0.020
 ENH  plan-1  N   0.020
 ENH  plan-1  C7  0.020
 ENH  plan-1  O1  0.020
 ENH  plan-2  C9  0.020
 ENH  plan-2  N   0.020
 ENH  plan-2  C6  0.020
 ENH  plan-2  O   0.020
 ENH  plan-2  C7  0.020
 ENH  plan-2  CN  0.020

