# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:49:25 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1S[C@H]2[C@@H]([C@H]1C(O)=O)C(=O)C2(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
 LCE  LCE  '(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid'  ligand  22  15  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LCE
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
 LCE  CAA   C   CH3    0  -0.402   2.9395   2.2985  -1.0842
 LCE  OAD   O   OC    -1  -0.608   3.6247  -1.1721   1.0575
 LCE  OAE   O   O      0  -0.582   2.4477  -2.3380  -0.4364
 LCE  OAF   O   O      0  -0.318  -1.3993  -1.6991   1.7010
 LCE  CLAG  CL  CL     0  -0.027  -2.8006  -0.9131  -1.3508
 LCE  CLAH  CL  CL     0  -0.030  -3.0019   1.0536   0.7810
 LCE  OAK   O   O2     0  -0.452   2.3927   1.0342  -0.7917
 LCE  SAM   S   S2     0   0.030   0.1208   1.8287   0.3804
 LCE  CAN   C   C      0   0.451   2.6021  -1.4305   0.3980
 LCE  CAP   C   CH1    0  -0.085   1.7419   0.9545   0.4281
 LCE  CAQ   C   CH1    0  -0.328  -0.5789   0.4867  -0.6138
 LCE  CAR   C   CH1    0  -0.395   1.3944  -0.5064   0.6993
 LCE  CAS   C   CH1    0  -0.358   0.1178  -0.7990  -0.0848
 LCE  CAT   C   CT     0  -0.256  -1.9246  -0.0276  -0.0772
 LCE  CAU   C   C      0   0.476  -1.1296  -1.0578   0.7357
 LCE  HAA   H   HCH3   0   0.241   3.4832   2.2111  -2.0230
 LCE  HAAA  H   HCH3   0   0.214   2.1639   3.0623  -1.2002
 LCE  HAAB  H   HCH3   0   0.213   3.6342   2.6288  -0.3047
 LCE  HAP   H   HCH1   0   0.276   2.3255   1.4058   1.2390
 LCE  HAQ   H   HCH1   0   0.325  -0.5537   0.6945  -1.6806
 LCE  HAR   H   HCH1   0   0.283   1.1914  -0.5895   1.7712
 LCE  HAS   H   HCH1   0   0.331   0.2694  -1.5627  -0.8508

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
 LCE  CAA   OAK   single  1.408  0.020  1.408
 LCE  CAA   HAA   single  0.970  0.020  1.090
 LCE  CAA   HAAA  single  0.970  0.020  1.090
 LCE  CAA   HAAB  single  0.970  0.020  1.090
 LCE  OAD   CAN   deloc   1.244  0.020  1.244
 LCE  OAE   CAN   deloc   1.242  0.020  1.242
 LCE  OAF   CAU   double  1.190  0.020  1.190
 LCE  CLAG  CAT   single  1.781  0.020  1.781
 LCE  CLAH  CAT   single  1.751  0.020  1.751
 LCE  OAK   CAP   single  1.385  0.020  1.385
 LCE  SAM   CAP   single  1.842  0.020  1.842
 LCE  SAM   CAQ   single  1.811  0.020  1.811
 LCE  CAN   CAR   single  1.550  0.020  1.550
 LCE  CAP   CAR   single  1.526  0.020  1.526
 LCE  CAP   HAP   single  0.970  0.020  1.090
 LCE  CAQ   CAS   single  1.555  0.020  1.555
 LCE  CAQ   CAT   single  1.537  0.020  1.537
 LCE  CAQ   HAQ   single  0.970  0.020  1.090
 LCE  CAR   CAS   single  1.526  0.020  1.526
 LCE  CAR   HAR   single  0.970  0.020  1.090
 LCE  CAS   CAU   single  1.515  0.020  1.515
 LCE  CAS   HAS   single  0.970  0.020  1.090
 LCE  CAT   CAU   single  1.534  0.020  1.534

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
 LCE  HAAB  CAA  HAAA  108.33  3.000
 LCE  HAAB  CAA  HAA   108.74  3.000
 LCE  HAAA  CAA  HAA   108.58  3.000
 LCE  HAAB  CAA  OAK   111.67  3.000
 LCE  HAAA  CAA  OAK   111.92  3.000
 LCE  HAA   CAA  OAK   107.52  3.000
 LCE  CAP   OAK  CAA   114.66  3.000
 LCE  CAQ   SAM  CAP    90.14  3.000
 LCE  CAR   CAN  OAE   117.98  3.000
 LCE  CAR   CAN  OAD   114.43  3.000
 LCE  OAE   CAN  OAD   127.58  3.000
 LCE  HAP   CAP  CAR   112.58  3.000
 LCE  HAP   CAP  SAM   106.99  3.000
 LCE  CAR   CAP  SAM   104.98  3.000
 LCE  HAP   CAP  OAK   112.18  3.000
 LCE  CAR   CAP  OAK   108.58  3.000
 LCE  SAM   CAP  OAK   111.31  3.000
 LCE  HAQ   CAQ  CAT   115.26  3.000
 LCE  HAQ   CAQ  CAS   118.78  3.000
 LCE  CAT   CAQ  CAS    89.82  3.000
 LCE  HAQ   CAQ  SAM   112.84  3.000
 LCE  CAT   CAQ  SAM   113.24  3.000
 LCE  CAS   CAQ  SAM   104.64  3.000
 LCE  HAR   CAR  CAS   109.48  3.000
 LCE  HAR   CAR  CAP   106.80  3.000
 LCE  CAS   CAR  CAP   106.42  3.000
 LCE  HAR   CAR  CAN   106.83  3.000
 LCE  CAS   CAR  CAN   115.94  3.000
 LCE  CAP   CAR  CAN   111.03  3.000
 LCE  HAS   CAS  CAU   112.00  3.000
 LCE  HAS   CAS  CAR   112.22  3.000
 LCE  CAU   CAS  CAR   116.30  3.000
 LCE  HAS   CAS  CAQ   113.68  3.000
 LCE  CAU   CAS  CAQ    87.51  3.000
 LCE  CAR   CAS  CAQ   113.01  3.000
 LCE  CAU   CAT  CAQ    87.48  3.000
 LCE  CAU   CAT  CLAH  118.27  3.000
 LCE  CAQ   CAT  CLAH  120.20  3.000
 LCE  CAU   CAT  CLAG  107.45  3.000
 LCE  CAQ   CAT  CLAG  110.31  3.000
 LCE  CLAH  CAT  CLAG  110.78  3.000
 LCE  CAT   CAU  CAS    91.43  3.000
 LCE  CAT   CAU  OAF   132.40  3.000
 LCE  CAS   CAU  OAF   135.88  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
 LCE  Var_01  CAS  CAU  CAT  CAQ  -14.79  30.0  1
 LCE  Var_02  HAA  CAA  OAK  CAP  175.76  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
 LCE  chir_01  CAP  OAK  SAM  CAR  negativ
 LCE  chir_02  CAQ  SAM  CAS  CAT  negativ
 LCE  chir_03  CAR  CAN  CAP  CAS  negativ
 LCE  chir_04  CAS  CAU  CAR  CAQ  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
 LCE  plan-1  OAF  0.020
 LCE  plan-1  CAS  0.020
 LCE  plan-1  CAT  0.020
 LCE  plan-1  CAU  0.020
 LCE  plan-2  OAD  0.020
 LCE  plan-2  OAE  0.020
 LCE  plan-2  CAN  0.020
 LCE  plan-2  CAR  0.020

