# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 12:43:15 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: [(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)SC[C@@H](CCCc1ccccc1)[P](O)(O)=O
#
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
 8XZ  8XZ  '[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid'  ligand  36  19  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8XZ
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
 8XZ  CAA  C  CH3    0  -0.749   6.0553  -1.2970  -0.9259
 8XZ  CAB  C  C      0   0.229   4.7566  -1.4107  -0.1663
 8XZ  OAC  O  O      0  -0.422   4.4507  -2.4181   0.4338
 8XZ  SAD  S  S2     0   0.024   3.8041   0.0649  -0.2598
 8XZ  CAE  C  CH2    0  -0.559   2.3318  -0.3667   0.7193
 8XZ  CAF  C  CH1    0  -0.472   1.0297   0.0783   0.0611
 8XZ  PAP  P  P      0   1.191   0.9226   1.9458   0.0786
 8XZ  OAQ  O  O      0  -0.906   0.6093   2.3107   1.5360
 8XZ  OAR  O  OP    -1  -0.880   2.3284   2.3819  -0.3703
 8XZ  OAS  O  OP    -1  -0.898  -0.1779   2.3415  -0.9145
 8XZ  CAG  C  CH2    0  -0.397  -0.1286  -0.6134   0.7814
 8XZ  CAH  C  CH2    0  -0.407  -1.5055  -0.3714   0.1764
 8XZ  CAI  C  CH2    0  -0.505  -2.5936  -1.1782   0.8881
 8XZ  CAJ  C  CR6    0   0.143  -3.9617  -0.9022   0.3317
 8XZ  CAK  C  CR16   0  -0.313  -4.4082  -1.5539  -0.8175
 8XZ  CAL  C  CR16   0  -0.240  -5.6534  -1.2718  -1.3624
 8XZ  CAM  C  CR16   0  -0.277  -6.4790  -0.3277  -0.7641
 8XZ  CAN  C  CR16   0  -0.239  -6.0466   0.3292   0.3804
 8XZ  CAO  C  CR16   0  -0.320  -4.7992   0.0430   0.9204
 8XZ  HAB  H  HCH3   0   0.269   6.1370  -2.1244  -1.6317
 8XZ  HAC  H  HCH3   0   0.250   6.1529  -0.3601  -1.4714
 8XZ  HAA  H  HCH3   0   0.271   6.8888  -1.3779  -0.2266
 8XZ  HAH  H  HCH2   0   0.190   0.0505  -1.6969   0.8056
 8XZ  HAI  H  HCH2   0   0.198  -0.1395  -0.2873   1.8267
 8XZ  HAJ  H  HCH2   0   0.226  -1.7440   0.6917   0.2143
 8XZ  HAK  H  HCH2   0   0.200  -1.4958  -0.6408  -0.8851
 8XZ  HAL  H  HCH2   0   0.229  -2.3688  -2.2459   0.8033
 8XZ  HAM  H  HCH2   0   0.229  -2.5756  -0.9411   1.9559
 8XZ  HAN  H  HCR6   0   0.242  -3.7715  -2.2933  -1.2900
 8XZ  HAO  H  HCR6   0   0.250  -5.9815  -1.7915  -2.2540
 8XZ  HAP  H  HCR6   0   0.251  -7.4522  -0.1086  -1.1844
 8XZ  HAQ  H  HCR6   0   0.250  -6.6828   1.0646   0.8566
 8XZ  HAR  H  HCR6   0   0.243  -4.4728   0.5589   1.8164
 8XZ  HAE  H  HCH2   0   0.260   2.3636  -1.4496   0.8552
 8XZ  HAF  H  HCH2   0   0.251   2.4348   0.0918   1.7049
 8XZ  HAG  H  HCH1   0   0.188   1.0420  -0.2672  -0.9813

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
 8XZ  CAA  CAB  single    1.509  0.020  1.509
 8XZ  CAB  OAC  double    1.212  0.020  1.212
 8XZ  CAB  SAD  single    1.759  0.020  1.759
 8XZ  SAD  CAE  single    1.820  0.020  1.820
 8XZ  CAE  CAF  single    1.525  0.020  1.525
 8XZ  CAF  PAP  single    1.871  0.020  1.871
 8XZ  CAF  CAG  single    1.529  0.020  1.529
 8XZ  PAP  OAQ  deloc     1.535  0.020  1.535
 8XZ  PAP  OAR  deloc     1.539  0.020  1.539
 8XZ  PAP  OAS  deloc     1.534  0.020  1.534
 8XZ  CAG  CAH  single    1.523  0.020  1.523
 8XZ  CAH  CAI  single    1.530  0.020  1.530
 8XZ  CAI  CAJ  single    1.502  0.020  1.502
 8XZ  CAJ  CAK  aromatic  1.394  0.020  1.394
 8XZ  CAJ  CAO  aromatic  1.393  0.020  1.393
 8XZ  CAK  CAL  aromatic  1.388  0.020  1.388
 8XZ  CAL  CAM  aromatic  1.390  0.020  1.390
 8XZ  CAM  CAN  aromatic  1.389  0.020  1.389
 8XZ  CAN  CAO  aromatic  1.389  0.020  1.389
 8XZ  CAA  HAB  single    0.970  0.020  1.090
 8XZ  CAA  HAC  single    0.970  0.020  1.090
 8XZ  CAA  HAA  single    0.970  0.020  1.090
 8XZ  CAE  HAE  single    0.970  0.020  1.090
 8XZ  CAE  HAF  single    0.970  0.020  1.090
 8XZ  CAF  HAG  single    0.970  0.020  1.090
 8XZ  CAG  HAH  single    0.970  0.020  1.090
 8XZ  CAG  HAI  single    0.970  0.020  1.090
 8XZ  CAH  HAJ  single    0.970  0.020  1.090
 8XZ  CAH  HAK  single    0.970  0.020  1.090
 8XZ  CAI  HAL  single    0.970  0.020  1.090
 8XZ  CAI  HAM  single    0.970  0.020  1.090
 8XZ  CAK  HAN  single    0.930  0.020  1.080
 8XZ  CAL  HAO  single    0.930  0.020  1.080
 8XZ  CAM  HAP  single    0.930  0.020  1.080
 8XZ  CAN  HAQ  single    0.930  0.020  1.080
 8XZ  CAO  HAR  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
 8XZ  HAA  CAA  HAC  108.46  3.000
 8XZ  HAA  CAA  HAB  107.54  3.000
 8XZ  HAC  CAA  HAB  108.79  3.000
 8XZ  HAA  CAA  CAB  109.22  3.000
 8XZ  HAC  CAA  CAB  113.22  3.000
 8XZ  HAB  CAA  CAB  109.46  3.000
 8XZ  SAD  CAB  OAC  125.95  3.000
 8XZ  SAD  CAB  CAA  112.10  3.000
 8XZ  OAC  CAB  CAA  121.95  3.000
 8XZ  CAE  SAD  CAB  102.15  3.000
 8XZ  HAF  CAE  HAE  107.54  3.000
 8XZ  HAF  CAE  CAF  110.34  3.000
 8XZ  HAE  CAE  CAF  111.59  3.000
 8XZ  HAF  CAE  SAD  108.04  3.000
 8XZ  HAE  CAE  SAD  106.17  3.000
 8XZ  CAF  CAE  SAD  112.90  3.000
 8XZ  HAG  CAF  CAG  108.25  3.000
 8XZ  HAG  CAF  PAP  108.88  3.000
 8XZ  CAG  CAF  PAP  113.81  3.000
 8XZ  HAG  CAF  CAE  107.96  3.000
 8XZ  CAG  CAF  CAE  108.14  3.000
 8XZ  PAP  CAF  CAE  109.64  3.000
 8XZ  OAS  PAP  OAR  113.16  3.000
 8XZ  OAS  PAP  OAQ  114.01  3.000
 8XZ  OAR  PAP  OAQ  113.33  3.000
 8XZ  OAS  PAP  CAF  107.01  3.000
 8XZ  OAR  PAP  CAF  103.17  3.000
 8XZ  OAQ  PAP  CAF  104.95  3.000
 8XZ  HAI  CAG  HAH  105.92  3.000
 8XZ  HAI  CAG  CAH  108.83  3.000
 8XZ  HAH  CAG  CAH  108.23  3.000
 8XZ  HAI  CAG  CAF  108.81  3.000
 8XZ  HAH  CAG  CAF  109.46  3.000
 8XZ  CAH  CAG  CAF  115.19  3.000
 8XZ  HAK  CAH  HAJ  105.99  3.000
 8XZ  HAK  CAH  CAI  109.11  3.000
 8XZ  HAJ  CAH  CAI  110.03  3.000
 8XZ  HAK  CAH  CAG  109.75  3.000
 8XZ  HAJ  CAH  CAG  109.81  3.000
 8XZ  CAI  CAH  CAG  111.98  3.000
 8XZ  HAM  CAI  HAL  106.48  3.000
 8XZ  HAM  CAI  CAJ  109.68  3.000
 8XZ  HAL  CAI  CAJ  109.73  3.000
 8XZ  HAM  CAI  CAH  109.15  3.000
 8XZ  HAL  CAI  CAH  109.41  3.000
 8XZ  CAJ  CAI  CAH  112.23  3.000
 8XZ  CAO  CAJ  CAK  118.21  3.000
 8XZ  CAO  CAJ  CAI  121.02  3.000
 8XZ  CAK  CAJ  CAI  120.73  3.000
 8XZ  HAN  CAK  CAL  119.62  3.000
 8XZ  HAN  CAK  CAJ  119.33  3.000
 8XZ  CAL  CAK  CAJ  121.05  3.000
 8XZ  HAO  CAL  CAM  120.04  3.000
 8XZ  HAO  CAL  CAK  119.83  3.000
 8XZ  CAM  CAL  CAK  120.13  3.000
 8XZ  HAP  CAM  CAN  120.28  3.000
 8XZ  HAP  CAM  CAL  120.29  3.000
 8XZ  CAN  CAM  CAL  119.43  3.000
 8XZ  HAQ  CAN  CAO  119.78  3.000
 8XZ  HAQ  CAN  CAM  120.05  3.000
 8XZ  CAO  CAN  CAM  120.16  3.000
 8XZ  HAR  CAO  CAN  119.57  3.000
 8XZ  HAR  CAO  CAJ  119.41  3.000
 8XZ  CAN  CAO  CAJ  121.02  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
 8XZ  CONST_01  CAM  CAL  CAK  CAJ     0.00   0.0  0
 8XZ  CONST_02  CAM  CAN  CAO  CAJ     0.00   0.0  0
 8XZ  CONST_03  CAN  CAO  CAJ  CAK     0.00   0.0  0
 8XZ  CONST_04  CAN  CAM  CAL  CAK     0.00   0.0  0
 8XZ  CONST_05  CAO  CAJ  CAK  CAL     0.00   0.0  0
 8XZ  CONST_06  CAO  CAN  CAM  CAL     0.00   0.0  0
 8XZ  CONST_07  CAL  CAK  CAJ  CAI   180.00   0.0  0
 8XZ  CONST_08  CAN  CAO  CAJ  CAI   180.00   0.0  0
 8XZ  CONST_09  HAO  CAL  CAK  CAJ   180.00   0.0  0
 8XZ  CONST_10  HAQ  CAN  CAO  CAJ   180.00   0.0  0
 8XZ  CONST_11  HAR  CAO  CAJ  CAK   180.00   0.0  0
 8XZ  CONST_12  HAP  CAM  CAL  CAK   180.00   0.0  0
 8XZ  CONST_13  HAN  CAK  CAL  CAM   180.00   0.0  0
 8XZ  Var_01    CAK  CAJ  CAI  CAH    82.60  30.0  2
 8XZ  Var_02    CAJ  CAI  CAH  CAG   177.72  30.0  3
 8XZ  Var_03    CAF  CAE  SAD  CAB  -136.03  30.0  3
 8XZ  Var_04    CAI  CAH  CAG  CAF   175.73  30.0  3
 8XZ  Var_05    HAB  CAA  CAB  OAC    54.23  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
 8XZ  chir_01  CAF  CAE  PAP  CAG  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
 8XZ  plan-1  CAI  0.020
 8XZ  plan-1  CAJ  0.020
 8XZ  plan-1  CAK  0.020
 8XZ  plan-1  CAL  0.020
 8XZ  plan-1  CAM  0.020
 8XZ  plan-1  CAN  0.020
 8XZ  plan-1  CAO  0.020
 8XZ  plan-1  HAN  0.020
 8XZ  plan-1  HAO  0.020
 8XZ  plan-1  HAP  0.020
 8XZ  plan-1  HAQ  0.020
 8XZ  plan-1  HAR  0.020
 8XZ  plan-2  CAA  0.020
 8XZ  plan-2  CAB  0.020
 8XZ  plan-2  OAC  0.020
 8XZ  plan-2  SAD  0.020

