# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 04:46:59 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC1(Cl)C2(Cl)[C@]3(Cl)C4(Cl)C(=O)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl
#
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
 27E  27E  (1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one  ligand  21  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_27E
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
 27E  OAU  O   O    0  -0.263  -0.0311  -3.5540   0.4365
 27E  CAA  C   CR5  0   0.596  -0.0248  -2.3769   0.2936
 27E  CAB  C   C    0  -0.185   1.1239  -1.4110   0.1674
 27E  CLT  CL  CL   0   0.028   2.7130  -2.0651   0.2281
 27E  CAC  C   C    0  -0.042   0.7918  -0.1941   1.0740
 27E  CLS  CL  CL   0   0.028   1.5857  -0.0347   2.5898
 27E  CAH  C   C    0   0.023   1.1190   0.7756  -0.0899
 27E  CLN  CL  CL   0   0.041   2.7288   1.3833  -0.1771
 27E  CAG  C   C    0  -0.042   0.7706  -0.4370  -0.9903
 27E  CLO  CL  CL   0   0.028   1.5348  -0.6329  -2.5171
 27E  CAF  C   C    0  -0.042  -0.8176  -0.4260  -0.9753
 27E  CLP  CL  CL   0   0.028  -1.6132  -0.6106  -2.4873
 27E  CAE  C   C    0  -0.185  -1.1623  -1.3955   0.1889
 27E  CLQ  CL  CL   0   0.028  -2.7587  -2.0279   0.2799
 27E  CAD  C   C    0  -0.042  -0.7965  -0.1830   1.0890
 27E  CLR  CL  CL   0   0.028  -1.5614  -0.0120   2.6182
 27E  CAJ  C   C    0   0.023  -1.1321   0.7913  -0.0690
 27E  CLK  CL  CL   0   0.042  -2.7347   1.4209  -0.1265
 27E  CAI  C   CT   0  -0.187  -0.0006   1.7844  -0.1971
 27E  CLM  CL  CL   0   0.047  -0.0094   2.5792  -1.7597
 27E  CLL  CL  CL   0   0.048   0.0194   2.9238   1.1343

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
 27E  CLM  CAI  single  1.753  0.020  1.753
 27E  CLO  CAG  single  1.719  0.020  1.719
 27E  CLP  CAF  single  1.718  0.020  1.718
 27E  CLN  CAH  single  1.723  0.020  1.723
 27E  CAG  CAH  single  1.550  0.020  1.550
 27E  CAG  CAF  single  1.588  0.020  1.588
 27E  CAG  CAB  single  1.554  0.020  1.554
 27E  CAI  CAH  single  1.511  0.020  1.511
 27E  CAI  CLL  single  1.752  0.020  1.752
 27E  CAI  CAJ  single  1.511  0.020  1.511
 27E  CAH  CAC  single  1.550  0.020  1.550
 27E  CAF  CAJ  single  1.550  0.020  1.550
 27E  CAF  CAE  single  1.554  0.020  1.554
 27E  CAJ  CLK  single  1.723  0.020  1.723
 27E  CAJ  CAD  single  1.550  0.020  1.550
 27E  CLT  CAB  single  1.720  0.020  1.720
 27E  CAB  CAC  single  1.553  0.020  1.553
 27E  CAB  CAA  single  1.506  0.020  1.506
 27E  CAC  CAD  single  1.588  0.020  1.588
 27E  CAC  CLS  single  1.718  0.020  1.718
 27E  CAE  CAA  single  1.506  0.020  1.506
 27E  CAE  CAD  single  1.554  0.020  1.554
 27E  CAE  CLQ  single  1.719  0.020  1.719
 27E  CAA  OAU  double  1.186  0.020  1.186
 27E  CAD  CLR  single  1.718  0.020  1.718

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
 27E  CAE  CAA  CAB   98.76  3.000
 27E  CAE  CAA  OAU  130.63  3.000
 27E  CAB  CAA  OAU  130.61  3.000
 27E  CAG  CAB  CAC   83.98  3.000
 27E  CAC  CAB  CLT  118.36  3.000
 27E  CAG  CAB  CLT  118.35  3.000
 27E  CAC  CAB  CAA  106.89  3.000
 27E  CLT  CAB  CAA  117.25  3.000
 27E  CAG  CAB  CAA  106.92  3.000
 27E  CAD  CAC  CAH  102.35  3.000
 27E  CAD  CAC  CLS  116.93  3.000
 27E  CAH  CAC  CLS  120.45  3.000
 27E  CLS  CAC  CAB  119.25  3.000
 27E  CAD  CAC  CAB  102.99  3.000
 27E  CAH  CAC  CAB   90.39  3.000
 27E  CAI  CAH  CAG  108.34  3.000
 27E  CAI  CAH  CLN  116.96  3.000
 27E  CAG  CAH  CLN  117.16  3.000
 27E  CAI  CAH  CAC  108.33  3.000
 27E  CAG  CAH  CAC   84.22  3.000
 27E  CLN  CAH  CAC  117.13  3.000
 27E  CAF  CAG  CLO  116.99  3.000
 27E  CAF  CAG  CAH  102.35  3.000
 27E  CLO  CAG  CAH  120.35  3.000
 27E  CAF  CAG  CAB  102.99  3.000
 27E  CAH  CAG  CAB   90.37  3.000
 27E  CLO  CAG  CAB  119.30  3.000
 27E  CAJ  CAF  CAE   90.39  3.000
 27E  CAE  CAF  CLP  119.31  3.000
 27E  CAJ  CAF  CLP  120.33  3.000
 27E  CAE  CAF  CAG  102.98  3.000
 27E  CAJ  CAF  CAG  102.35  3.000
 27E  CLP  CAF  CAG  117.00  3.000
 27E  CAD  CAE  CLQ  118.36  3.000
 27E  CLQ  CAE  CAF  118.37  3.000
 27E  CAD  CAE  CAF   83.97  3.000
 27E  CLQ  CAE  CAA  117.25  3.000
 27E  CAD  CAE  CAA  106.89  3.000
 27E  CAF  CAE  CAA  106.92  3.000
 27E  CAJ  CAD  CLR  120.39  3.000
 27E  CLR  CAD  CAE  119.23  3.000
 27E  CAJ  CAD  CAE   90.39  3.000
 27E  CLR  CAD  CAC  117.01  3.000
 27E  CAE  CAD  CAC  102.97  3.000
 27E  CAJ  CAD  CAC  102.34  3.000
 27E  CAI  CAJ  CLK  116.97  3.000
 27E  CLK  CAJ  CAD  117.13  3.000
 27E  CAI  CAJ  CAD  108.32  3.000
 27E  CAD  CAJ  CAF   84.22  3.000
 27E  CLK  CAJ  CAF  117.15  3.000
 27E  CAI  CAJ  CAF  108.34  3.000
 27E  CLL  CAI  CLM  112.48  3.000
 27E  CLL  CAI  CAJ  111.81  3.000
 27E  CLM  CAI  CAJ  111.70  3.000
 27E  CAJ  CAI  CAH   96.32  3.000
 27E  CLL  CAI  CAH  111.83  3.000
 27E  CLM  CAI  CAH  111.69  3.000

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
 27E  chir_01  CAB  CAG  CAC  CAA  negativ
 27E  chir_02  CAC  CAD  CAB  CAH  negativ
 27E  chir_03  CAH  CAG  CAI  CAC  negativ
 27E  chir_04  CAG  CAH  CAF  CAB  positiv
 27E  chir_05  CAF  CAG  CAJ  CAE  positiv
 27E  chir_06  CAE  CAD  CAA  CAF  positiv
 27E  chir_07  CAD  CAJ  CAC  CAE  positiv
 27E  chir_08  CAJ  CAI  CAF  CAD  negativ

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
 27E  plan-1  OAU  0.020
 27E  plan-1  CAA  0.020
 27E  plan-1  CAB  0.020
 27E  plan-1  CAE  0.020

