# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:12:39 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](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
 2AW  2AW  '6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid'  ligand  48  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2AW
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
 2AW  OAC  O  OH1   0  -0.598  -9.2303   0.5635  -0.7141
 2AW  CAT  C  C     0   0.551  -8.1244   0.8211  -0.0208
 2AW  OAH  O  O     0  -0.446  -8.1016   1.5795   0.9166
 2AW  CAO  C  CH2   0  -0.579  -6.9409   0.0649  -0.5561
 2AW  CAM  C  CH2   0  -0.421  -5.6552   0.3106   0.2152
 2AW  CAN  C  CH2   0  -0.421  -4.4874  -0.4560  -0.3927
 2AW  CAP  C  CH2   0  -0.584  -3.1972  -0.2019   0.3681
 2AW  CAV  C  C     0   0.608  -2.0118  -0.9349  -0.1946
 2AW  OAE  O  O     0  -0.447  -2.0415  -1.7307  -1.0985
 2AW  OAS  O  O2    0  -0.455  -0.8952  -0.5962   0.4444
 2AW  CG1  C  CH2   0  -0.131   0.3358  -1.1402  -0.0052
 2AW  CB   C  CT    0  -0.395   1.4628  -0.2807   0.5611
 2AW  CG2  C  CH3   0  -0.643   1.5380  -0.3675   2.0792
 2AW  SAX  S  S3    0   0.992   1.1967   1.5309   0.1601
 2AW  OAF  O  O     0  -0.690   0.1422   2.0477   1.0582
 2AW  OAG  O  OH1   0  -0.733   0.5556   1.2800  -1.3288
 2AW  CA   C  CH1   0  -0.119   2.8046  -0.6329  -0.1396
 2AW  C    C  C     0   0.528   3.0660  -2.1359  -0.0391
 2AW  OXT  O  OH1   0  -0.582   2.6312  -2.7794  -1.1126
 2AW  O    O  O     0  -0.412   3.5961  -2.6715   0.8974
 2AW  N    N  NH1   0  -0.603   3.9147   0.0655   0.4653
 2AW  CAL  C  CH2   0  -0.281   5.1274   0.0114  -0.3330
 2AW  CAK  C  CH2   0  -0.574   6.2267   0.8218   0.3433
 2AW  CAJ  C  C1    0   0.188   7.5348   0.6819  -0.3713
 2AW  OAB  O  O     0  -0.377   8.2621   1.5959  -0.6695
 2AW  H1   H  HOH1  0   0.478  -9.9715   1.0731  -0.3545
 2AW  H2   H  HCH2  0   0.277  -7.1892  -1.0012  -0.5622
 2AW  H3   H  HCH2  0   0.277  -6.8140   0.3397  -1.6084
 2AW  H4   H  HCH2  0   0.230  -5.4271   1.3797   0.2228
 2AW  H5   H  HCH2  0   0.231  -5.7854   0.0139   1.2592
 2AW  H6   H  HCH2  0   0.230  -4.7121  -1.5258  -0.3949
 2AW  H7   H  HCH2  0   0.230  -4.3637  -0.1635  -1.4388
 2AW  H8   H  HCH2  0   0.273  -2.9593   0.8661   0.3872
 2AW  H9   H  HCH2  0   0.278  -3.3074  -0.4945   1.4177
 2AW  H10  H  HCH2  0   0.265   0.4349  -2.1639   0.3691
 2AW  H11  H  HCH2  0   0.267   0.3724  -1.1764  -1.0941
 2AW  H12  H  HCH3  0   0.261   1.7822  -1.3849   2.3827
 2AW  H13  H  HCH3  0   0.253   2.3020   0.2874   2.4956
 2AW  H14  H  HCH3  0   0.264   0.5844  -0.1039   2.5313
 2AW  H17  H  HCH1  0   0.275   2.6883  -0.3947  -1.2096
 2AW  H18  H  HOH1  0   0.488   2.7620  -3.7351  -1.0097
 2AW  H19  H  HCH2  0   0.242   5.4552  -1.0279  -0.4206
 2AW  H20  H  HCH2  0   0.261   5.9552   1.8760   0.4254
 2AW  H21  H  HCH2  0   0.277   6.3735   0.4305   1.3569
 2AW  H22  H  H     0   0.187   7.8171  -0.3610  -0.6060
 2AW  H23  H  HNH1  0   0.356   3.6731   1.0400   0.5999
 2AW  H24  H  HCH2  0   0.226   4.9700   0.3774  -1.3579
 2AW  H15  H  HOH1  0   0.499   0.8883   1.9624  -1.9305

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
 2AW  OAE  CAV  double  1.205  0.020  1.205
 2AW  CAV  CAP  single  1.503  0.020  1.503
 2AW  CAV  OAS  single  1.330  0.020  1.330
 2AW  CAP  CAN  single  1.519  0.020  1.519
 2AW  OAS  CG1  single  1.419  0.020  1.419
 2AW  CAN  CAM  single  1.523  0.020  1.523
 2AW  CG1  CB   single  1.526  0.020  1.526
 2AW  CG2  CB   single  1.522  0.020  1.522
 2AW  OAF  SAX  double  1.478  0.020  1.478
 2AW  CB   SAX  single  1.874  0.020  1.874
 2AW  CB   CA   single  1.554  0.020  1.554
 2AW  CAM  CAO  single  1.519  0.020  1.519
 2AW  SAX  OAG  single  1.640  0.020  1.640
 2AW  OAH  CAT  double  1.206  0.020  1.206
 2AW  CAT  OAC  single  1.330  0.020  1.330
 2AW  CAT  CAO  single  1.503  0.020  1.503
 2AW  CA   N    single  1.444  0.020  1.444
 2AW  CA   C    single  1.529  0.020  1.529
 2AW  N    CAL  single  1.453  0.020  1.453
 2AW  O    C    double  1.202  0.020  1.202
 2AW  C    OXT  single  1.325  0.020  1.325
 2AW  CAL  CAK  single  1.524  0.020  1.524
 2AW  CAK  CAJ  single  1.497  0.020  1.497
 2AW  CAJ  OAB  double  1.206  0.020  1.206
 2AW  OAC  H1   single  0.850  0.020  0.980
 2AW  CAO  H2   single  0.970  0.020  1.090
 2AW  CAO  H3   single  0.970  0.020  1.090
 2AW  CAM  H4   single  0.970  0.020  1.090
 2AW  CAM  H5   single  0.970  0.020  1.090
 2AW  CAN  H6   single  0.970  0.020  1.090
 2AW  CAN  H7   single  0.970  0.020  1.090
 2AW  CAP  H8   single  0.970  0.020  1.090
 2AW  CAP  H9   single  0.970  0.020  1.090
 2AW  CG1  H10  single  0.970  0.020  1.090
 2AW  CG1  H11  single  0.970  0.020  1.090
 2AW  CG2  H12  single  0.970  0.020  1.090
 2AW  CG2  H13  single  0.970  0.020  1.090
 2AW  CG2  H14  single  0.970  0.020  1.090
 2AW  CA   H17  single  0.970  0.020  1.090
 2AW  OXT  H18  single  0.850  0.020  0.980
 2AW  CAL  H19  single  0.970  0.020  1.090
 2AW  CAK  H20  single  0.970  0.020  1.090
 2AW  CAK  H21  single  0.970  0.020  1.090
 2AW  CAJ  H22  single  0.930  0.020  1.080
 2AW  N    H23  single  0.890  0.020  1.040
 2AW  CAL  H24  single  0.970  0.020  1.090
 2AW  OAG  H15  single  0.850  0.020  0.980

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
 2AW  H1   OAC  CAT  109.92  3.000
 2AW  CAO  CAT  OAH  125.33  3.000
 2AW  CAO  CAT  OAC  111.81  3.000
 2AW  OAH  CAT  OAC  122.86  3.000
 2AW  H3   CAO  H2   105.39  3.000
 2AW  H3   CAO  CAM  110.44  3.000
 2AW  H2   CAO  CAM  110.63  3.000
 2AW  H3   CAO  CAT  107.90  3.000
 2AW  H2   CAO  CAT  108.26  3.000
 2AW  CAM  CAO  CAT  113.84  3.000
 2AW  H5   CAM  H4   106.48  3.000
 2AW  H5   CAM  CAN  109.62  3.000
 2AW  H4   CAM  CAN  109.57  3.000
 2AW  H5   CAM  CAO  109.89  3.000
 2AW  H4   CAM  CAO  109.77  3.000
 2AW  CAN  CAM  CAO  111.39  3.000
 2AW  H7   CAN  H6   106.45  3.000
 2AW  H7   CAN  CAP  109.77  3.000
 2AW  H6   CAN  CAP  109.83  3.000
 2AW  H7   CAN  CAM  109.51  3.000
 2AW  H6   CAN  CAM  109.62  3.000
 2AW  CAP  CAN  CAM  111.53  3.000
 2AW  H9   CAP  H8   105.42  3.000
 2AW  H9   CAP  CAV  107.93  3.000
 2AW  H8   CAP  CAV  108.12  3.000
 2AW  H9   CAP  CAN  110.47  3.000
 2AW  H8   CAP  CAN  110.89  3.000
 2AW  CAV  CAP  CAN  113.62  3.000
 2AW  OAS  CAV  OAE  123.32  3.000
 2AW  OAS  CAV  CAP  110.98  3.000
 2AW  OAE  CAV  CAP  125.71  3.000
 2AW  CG1  OAS  CAV  118.58  3.000
 2AW  H11  CG1  H10  107.91  3.000
 2AW  H11  CG1  CB   111.38  3.000
 2AW  H10  CG1  CB   109.45  3.000
 2AW  H11  CG1  OAS  111.00  3.000
 2AW  H10  CG1  OAS  109.19  3.000
 2AW  CB   CG1  OAS  107.88  3.000
 2AW  CA   CB   SAX  104.19  3.000
 2AW  CA   CB   CG2  113.20  3.000
 2AW  SAX  CB   CG2  105.99  3.000
 2AW  CA   CB   CG1  110.03  3.000
 2AW  SAX  CB   CG1  111.11  3.000
 2AW  CG2  CB   CG1  111.98  3.000
 2AW  H14  CG2  H13  108.08  3.000
 2AW  H14  CG2  H12  107.88  3.000
 2AW  H13  CG2  H12  107.33  3.000
 2AW  H14  CG2  CB   110.93  3.000
 2AW  H13  CG2  CB   112.43  3.000
 2AW  H12  CG2  CB   110.01  3.000
 2AW  OAG  SAX  OAF  109.03  3.000
 2AW  OAG  SAX  CB    95.84  3.000
 2AW  OAF  SAX  CB   108.01  3.000
 2AW  H15  OAG  SAX  108.77  3.000
 2AW  H17  CA   N    112.53  3.000
 2AW  H17  CA   C    107.11  3.000
 2AW  N    CA   C    108.45  3.000
 2AW  H17  CA   CB   107.31  3.000
 2AW  C    CA   CB   109.93  3.000
 2AW  N    CA   CB   111.42  3.000
 2AW  O    C    OXT  124.03  3.000
 2AW  OXT  C    CA   111.60  3.000
 2AW  O    C    CA   124.38  3.000
 2AW  H18  OXT  C    110.38  3.000
 2AW  H23  N    CAL  107.93  3.000
 2AW  H23  N    CA   109.73  3.000
 2AW  CAL  N    CA   113.17  3.000
 2AW  H24  CAL  H19  106.54  3.000
 2AW  H24  CAL  CAK  109.87  3.000
 2AW  H19  CAL  CAK  108.95  3.000
 2AW  H24  CAL  N    112.35  3.000
 2AW  H19  CAL  N    109.25  3.000
 2AW  CAK  CAL  N    109.78  3.000
 2AW  H21  CAK  H20  107.96  3.000
 2AW  H21  CAK  CAJ  106.92  3.000
 2AW  H20  CAK  CAJ  110.08  3.000
 2AW  H21  CAK  CAL  108.49  3.000
 2AW  H20  CAK  CAL  111.56  3.000
 2AW  CAJ  CAK  CAL  111.64  3.000
 2AW  H22  CAJ  OAB  120.57  3.000
 2AW  H22  CAJ  CAK  114.36  3.000
 2AW  OAB  CAJ  CAK  125.06  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
 2AW  CONST_01  H1   OAC  CAT  OAH     0.00   0.0  0
 2AW  CONST_02  H18  OXT  C    CA    180.00   0.0  0
 2AW  Var_01    CAM  CAO  CAT  OAC  -179.19  30.0  3
 2AW  Var_02    CAN  CAM  CAO  CAT  -178.69  30.0  2
 2AW  Var_03    CAP  CAN  CAM  CAO   179.44  30.0  1
 2AW  Var_04    CAV  CAP  CAN  CAM  -179.89  30.0  1
 2AW  Var_05    OAE  CAV  CAP  CAN    -5.06  30.0  1
 2AW  Var_06    CB   CG1  OAS  CAV   161.91  30.0  3
 2AW  Var_07    CAK  CAL  N    CA    177.47  30.0  3
 2AW  Var_08    CAJ  CAK  CAL  N     174.24  30.0  3
 2AW  Var_09    OAB  CAJ  CAK  CAL   132.78  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
 2AW  chir_01  CB  CG2  SAX  CA  negativ
 2AW  chir_02  CA  N    CB   C   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
 2AW  plan-1  OAC  0.020
 2AW  plan-1  CAT  0.020
 2AW  plan-1  OAH  0.020
 2AW  plan-1  CAO  0.020
 2AW  plan-1  H1   0.020
 2AW  plan-2  CA   0.020
 2AW  plan-2  C    0.020
 2AW  plan-2  OXT  0.020
 2AW  plan-2  O    0.020
 2AW  plan-2  H18  0.020
 2AW  plan-3  CAP  0.020
 2AW  plan-3  CAV  0.020
 2AW  plan-3  OAE  0.020
 2AW  plan-3  OAS  0.020
 2AW  plan-4  CB   0.020
 2AW  plan-4  SAX  0.020
 2AW  plan-4  OAF  0.020
 2AW  plan-4  OAG  0.020
 2AW  plan-5  CAK  0.020
 2AW  plan-5  CAJ  0.020
 2AW  plan-5  OAB  0.020
 2AW  plan-5  H22  0.020

