# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 17:55:06 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (1R,2r,3S,3aR,4S,7R,7aS)-1,2,3,4,5,6,7,8,8-nonachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cl[C@H]1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[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
 3WG  3WG  (1R,2r,3S,3aR,4S,7R,7aS)-1,2,3,4,5,6,7,8,8-nonachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene  ligand  24  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3WG
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
 3WG  C10  C   CR15  0  -0.186  -0.2964  -0.7583   0.9761
 3WG  C12  C   CT    0  -0.141   0.9578  -1.0877   0.1373
 3WG  C11  C   CR15  0  -0.186  -0.3208   0.8005   0.9639
 3WG  C14  C   CT    0  -0.136   1.9106   0.0531   0.5743
 3WG  C13  C   CT    0  -0.141   0.9217   1.1551   0.1178
 3WG  C15  C   CR15  0  -0.289  -1.6555  -1.1888   0.4301
 3WG  C16  C   CR15  0  -0.289  -1.6932   1.1814   0.4150
 3WG  C17  C   CR15  0  -0.248  -2.5468  -0.0151   0.8103
 3WG  C18  C   C     0   0.083   0.7000  -0.6478  -1.2891
 3WG  C19  C   C     0   0.082   0.6781   0.6818  -1.3006
 3WG  CL1  CL  CL    0  -0.013   1.5699  -2.7089   0.3253
 3WG  CL2  CL  CL    0  -0.013   1.4818   2.7982   0.2760
 3WG  CL3  CL  CL    0   0.025   2.2575   0.0731   2.2982
 3WG  CL4  CL  CL    0   0.028   3.4391   0.0703  -0.2943
 3WG  CL5  CL  CL    0  -0.078  -2.2245  -2.7261   1.1155
 3WG  CL6  CL  CL    0  -0.078  -2.3092   2.7079   1.0833
 3WG  CL7  CL  CL    0  -0.082  -4.1171  -0.0449  -0.0092
 3WG  CL8  CL  CL    0  -0.012   0.4139  -1.7084  -2.5687
 3WG  CL9  CL  CL    0  -0.012   0.3591   1.7101  -2.5985
 3WG  H1   H   HCR5  0   0.349  -0.1718  -1.1295   1.9929
 3WG  H2   H   HCR5  0   0.349  -0.2051   1.1912   1.9745
 3WG  H3   H   HCR5  0   0.323  -1.6593  -1.3136  -0.6531
 3WG  H4   H   HCR5  0   0.323  -1.7024   1.2932  -0.6696
 3WG  H5   H   HCR5  0   0.340  -2.7316  -0.0117   1.8859

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
 3WG  CL2  C13  single  1.743  0.020  1.743
 3WG  CL9  C19  single  1.686  0.020  1.686
 3WG  C13  C19  single  1.515  0.020  1.515
 3WG  C13  C14  single  1.549  0.020  1.549
 3WG  C13  C11  single  1.545  0.020  1.545
 3WG  CL4  C14  single  1.758  0.020  1.758
 3WG  CL6  C16  single  1.777  0.020  1.777
 3WG  CL3  C14  single  1.759  0.020  1.759
 3WG  C19  C18  double  1.330  0.020  1.330
 3WG  C14  C12  single  1.549  0.020  1.549
 3WG  C11  C16  single  1.526  0.020  1.526
 3WG  C11  C10  single  1.559  0.020  1.559
 3WG  C16  C17  single  1.522  0.020  1.522
 3WG  C18  C12  single  1.515  0.020  1.515
 3WG  C18  CL8  single  1.686  0.020  1.686
 3WG  C12  C10  single  1.544  0.020  1.544
 3WG  C12  CL1  single  1.743  0.020  1.743
 3WG  C10  C15  single  1.527  0.020  1.527
 3WG  C17  CL7  single  1.771  0.020  1.771
 3WG  C17  C15  single  1.522  0.020  1.522
 3WG  C15  CL5  single  1.777  0.020  1.777
 3WG  C10  H1   single  0.970  0.020  1.090
 3WG  C11  H2   single  0.970  0.020  1.090
 3WG  C15  H3   single  0.970  0.020  1.090
 3WG  C16  H4   single  0.970  0.020  1.090
 3WG  C17  H5   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
 3WG  H1   C10  C15  109.85  3.000
 3WG  H1   C10  C11  110.47  3.000
 3WG  C15  C10  C11  105.38  3.000
 3WG  H1   C10  C12  109.96  3.000
 3WG  C15  C10  C12  117.94  3.000
 3WG  C11  C10  C12  102.81  3.000
 3WG  CL1  C12  C18  115.56  3.000
 3WG  CL1  C12  C14  116.01  3.000
 3WG  C18  C12  C14   99.00  3.000
 3WG  CL1  C12  C10  115.15  3.000
 3WG  C18  C12  C10  108.14  3.000
 3WG  C14  C12  C10  100.90  3.000
 3WG  H2   C11  C16  109.85  3.000
 3WG  H2   C11  C13  109.90  3.000
 3WG  C16  C11  C13  117.97  3.000
 3WG  H2   C11  C10  110.46  3.000
 3WG  C16  C11  C10  105.45  3.000
 3WG  C13  C11  C10  102.78  3.000
 3WG  CL4  C14  CL3  108.22  3.000
 3WG  CL3  C14  C13  114.00  3.000
 3WG  CL4  C14  C13  113.72  3.000
 3WG  CL3  C14  C12  113.97  3.000
 3WG  CL4  C14  C12  113.73  3.000
 3WG  C13  C14  C12   92.76  3.000
 3WG  CL2  C13  C19  115.54  3.000
 3WG  C19  C13  C14   98.99  3.000
 3WG  CL2  C13  C14  116.01  3.000
 3WG  C14  C13  C11  100.88  3.000
 3WG  C19  C13  C11  108.17  3.000
 3WG  CL2  C13  C11  115.16  3.000
 3WG  H3   C15  CL5  106.44  3.000
 3WG  H3   C15  C17  109.54  3.000
 3WG  CL5  C15  C17  112.54  3.000
 3WG  H3   C15  C10  113.00  3.000
 3WG  CL5  C15  C10  113.02  3.000
 3WG  C17  C15  C10  102.39  3.000
 3WG  H4   C16  CL6  106.45  3.000
 3WG  H4   C16  C17  109.52  3.000
 3WG  CL6  C16  C17  112.54  3.000
 3WG  H4   C16  C11  113.01  3.000
 3WG  C17  C16  C11  102.39  3.000
 3WG  CL6  C16  C11  113.01  3.000
 3WG  H5   C17  CL7  107.81  3.000
 3WG  H5   C17  C16  110.39  3.000
 3WG  CL7  C17  C16  112.97  3.000
 3WG  H5   C17  C15  110.35  3.000
 3WG  CL7  C17  C15  112.99  3.000
 3WG  C16  C17  C15  102.30  3.000
 3WG  CL8  C18  C19  128.27  3.000
 3WG  CL8  C18  C12  124.10  3.000
 3WG  C19  C18  C12  107.54  3.000
 3WG  CL9  C19  C18  128.28  3.000
 3WG  C18  C19  C13  107.55  3.000
 3WG  CL9  C19  C13  124.09  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
 3WG  Var_01  C13  C19  C18  C12  0.03  30.0  2

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
 3WG  chir_01  C10  C11  C12  C15  positiv
 3WG  chir_02  C12  C10  C18  C14  negativ
 3WG  chir_03  C11  C10  C16  C13  positiv
 3WG  chir_04  C13  C11  C14  C19  negativ
 3WG  chir_05  C15  CL5  C17  C10  negativ
 3WG  chir_06  C16  CL6  C11  C17  negativ
 3WG  chir_07  C17  CL7  C15  C16  negativ

