# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:01:37 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc2n3ccccc3cc2C=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
 17K  17K  (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine  ligand  53  32  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_17K
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
 17K  CAN  C  CR16   0  -0.304  -6.5483   0.5181   0.1715
 17K  CAJ  C  CR16   0  -0.241  -7.7373  -0.0277  -0.2965
 17K  CAI  C  CR16   0  -0.268  -7.7649  -0.6951  -1.5130
 17K  CAK  C  CR16   0  -0.244  -6.5984  -0.8088  -2.2600
 17K  CAO  C  CR16   0  -0.292  -5.4139  -0.2611  -1.7891
 17K  CAY  C  CR6    0   0.145  -5.3752   0.4067  -0.5676
 17K  CAS  C  CH2    0  -0.686  -4.0909   0.9832  -0.0530
 17K  CAX  C  C      0   0.607  -3.1677  -0.0642   0.5227
 17K  OAD  O  O      0  -0.439  -3.3026  -1.2529   0.3951
 17K  OAV  O  O2     0  -0.453  -2.1694   0.5114   1.1785
 17K  CG1  C  CH2    0  -0.135  -1.0592  -0.2721   1.6052
 17K  CB   C  CT     0  -0.343   0.2233   0.5288   1.3790
 17K  SBE  S  S3     0   0.999   0.3150   1.2218  -0.3501
 17K  OAE  O  O      0  -0.705  -0.6668   2.3282  -0.4613
 17K  OAF  O  OH1    0  -0.739  -0.3161  -0.1209  -1.0720
 17K  CG2  C  CH3    0  -0.670   0.2881   1.7370   2.3055
 17K  CA   C  CH1    0  -0.208   1.4434  -0.4231   1.5139
 17K  C    C  C      0   0.424   1.4751  -1.0661   2.9294
 17K  OXT  O  OC    -1  -0.592   0.8491  -2.1341   3.0561
 17K  O    O  O      0  -0.582   2.1096  -0.4460   3.7978
 17K  N    N  NH1    0  -0.669   2.7164   0.2214   1.2345
 17K  CBA  C  CR5    0   0.530   3.3355   0.1495   0.0184
 17K  NBD  N  NR5    0  -0.589   3.6845  -1.0378  -0.5490
 17K  CAQ  C  C1     0   0.010   3.5363  -2.3152  -0.0493
 17K  CAM  C  C1     0  -0.390   3.9512  -3.3709  -0.7787
 17K  CAL  C  C1     0  -0.179   4.5526  -3.1844  -2.0631
 17K  CAP  C  C1     0  -0.373   4.7470  -1.9287  -2.5380
 17K  CBB  C  CR5    0   0.437   4.3351  -0.8062  -1.7765
 17K  CAR  C  CR15   0  -0.442   4.4251   0.5505  -1.9482
 17K  CAZ  C  CR5    0  -0.121   3.7986   1.1594  -0.8309
 17K  CAH  C  C1     0   0.079   3.6228   2.5744  -0.6430
 17K  OAB  O  O      0  -0.421   3.1174   3.1050   0.3321
 17K  H1   H  HCR6   0   0.251  -6.5357   1.0408   1.1208
 17K  H2   H  HCR6   0   0.255  -8.6418   0.0718   0.2898
 17K  H3   H  HCR6   0   0.255  -8.6900  -1.1202  -1.8801
 17K  H4   H  HCR6   0   0.255  -6.6118  -1.3250  -3.2116
 17K  H5   H  HCR6   0   0.249  -4.5105  -0.3503  -2.3806
 17K  H6   H  HCH2   0   0.300  -3.5343   1.4855  -0.8513
 17K  H7   H  HCH2   0   0.294  -4.2761   1.7485   0.7036
 17K  H8   H  HCH2   0   0.263  -1.1720  -0.4745   2.6718
 17K  H9   H  HCH2   0   0.261  -1.0324  -1.2277   1.0854
 17K  H11  H  HOH1   0   0.490   0.0415  -0.1865  -1.9692
 17K  H12  H  HCH3   0   0.261   0.3092   1.4019   3.3410
 17K  H13  H  HCH3   0   0.244   1.1735   2.3511   2.1368
 17K  H14  H  HCH3   0   0.260  -0.5810   2.3788   2.1760
 17K  H15  H  HCH1   0   0.264   1.2994  -1.2181   0.7794
 17K  H17  H  HNH1   0   0.386   2.8769   1.0878   1.7224
 17K  H18  H  H      0   0.308   3.1003  -2.4168   0.9321
 17K  H19  H  H      0   0.274   3.8314  -4.3632  -0.3685
 17K  H20  H  H      0   0.264   4.8592  -4.0464  -2.6391
 17K  H21  H  H      0   0.270   5.2213  -1.7505  -3.4938
 17K  H22  H  HCR5   0   0.260   4.8783   1.0538  -2.7879
 17K  H23  H  H      0   0.191   3.9884   3.1904  -1.4836

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
 17K  CAJ  CAI  aromatic  1.388  0.020  1.388
 17K  CAJ  CAN  aromatic  1.389  0.020  1.389
 17K  OAE  SBE  double    1.483  0.020  1.483
 17K  CAI  CAK  aromatic  1.390  0.020  1.390
 17K  CAN  CAY  aromatic  1.391  0.020  1.391
 17K  OAF  SBE  single    1.650  0.020  1.650
 17K  SBE  CB   single    1.865  0.020  1.865
 17K  OAD  CAX  double    1.203  0.020  1.203
 17K  CG1  OAV  single    1.424  0.020  1.424
 17K  CG1  CB   single    1.529  0.020  1.529
 17K  CAK  CAO  aromatic  1.387  0.020  1.387
 17K  CAY  CAO  aromatic  1.393  0.020  1.393
 17K  CAY  CAS  single    1.499  0.020  1.499
 17K  CAX  OAV  single    1.326  0.020  1.326
 17K  CAX  CAS  single    1.510  0.020  1.510
 17K  CB   CG2  single    1.524  0.020  1.524
 17K  CB   CA   single    1.553  0.020  1.553
 17K  CA   N    single    1.454  0.020  1.454
 17K  CA   C    single    1.555  0.020  1.555
 17K  CAQ  CAM  aromatic  1.349  0.020  1.349
 17K  CAQ  NBD  aromatic  1.380  0.020  1.380
 17K  N    CBA  single    1.367  0.020  1.367
 17K  O    C    deloc     1.242  0.020  1.242
 17K  CAM  CAL  aromatic  1.430  0.020  1.430
 17K  C    OXT  deloc     1.244  0.020  1.244
 17K  NBD  CBA  aromatic  1.361  0.020  1.361
 17K  NBD  CBB  aromatic  1.408  0.020  1.408
 17K  CBA  CAZ  aromatic  1.399  0.020  1.399
 17K  CAL  CAP  aromatic  1.356  0.020  1.356
 17K  OAB  CAH  double    1.220  0.020  1.220
 17K  CBB  CAP  aromatic  1.418  0.020  1.418
 17K  CBB  CAR  aromatic  1.370  0.020  1.370
 17K  CAZ  CAH  single    1.438  0.020  1.438
 17K  CAZ  CAR  aromatic  1.418  0.020  1.418
 17K  CAN  H1   single    0.930  0.020  1.080
 17K  CAJ  H2   single    0.930  0.020  1.080
 17K  CAI  H3   single    0.930  0.020  1.080
 17K  CAK  H4   single    0.930  0.020  1.080
 17K  CAO  H5   single    0.930  0.020  1.080
 17K  CAS  H6   single    0.970  0.020  1.090
 17K  CAS  H7   single    0.970  0.020  1.090
 17K  CG1  H8   single    0.970  0.020  1.090
 17K  CG1  H9   single    0.970  0.020  1.090
 17K  OAF  H11  single    0.850  0.020  0.980
 17K  CG2  H12  single    0.970  0.020  1.090
 17K  CG2  H13  single    0.970  0.020  1.090
 17K  CG2  H14  single    0.970  0.020  1.090
 17K  CA   H15  single    0.970  0.020  1.090
 17K  N    H17  single    0.890  0.020  1.040
 17K  CAQ  H18  single    0.930  0.020  1.080
 17K  CAM  H19  single    0.930  0.020  1.080
 17K  CAL  H20  single    0.930  0.020  1.080
 17K  CAP  H21  single    0.930  0.020  1.080
 17K  CAR  H22  single    0.930  0.020  1.080
 17K  CAH  H23  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
 17K  H1   CAN  CAY  119.62  3.000
 17K  H1   CAN  CAJ  119.62  3.000
 17K  CAY  CAN  CAJ  120.75  3.000
 17K  H2   CAJ  CAI  120.16  3.000
 17K  H2   CAJ  CAN  119.77  3.000
 17K  CAI  CAJ  CAN  120.07  3.000
 17K  H3   CAI  CAK  120.19  3.000
 17K  H3   CAI  CAJ  120.21  3.000
 17K  CAK  CAI  CAJ  119.59  3.000
 17K  H4   CAK  CAO  119.81  3.000
 17K  H4   CAK  CAI  120.07  3.000
 17K  CAO  CAK  CAI  120.12  3.000
 17K  H5   CAO  CAY  119.68  3.000
 17K  H5   CAO  CAK  119.61  3.000
 17K  CAY  CAO  CAK  120.71  3.000
 17K  CAS  CAY  CAO  120.62  3.000
 17K  CAS  CAY  CAN  120.62  3.000
 17K  CAO  CAY  CAN  118.75  3.000
 17K  H7   CAS  H6   105.65  3.000
 17K  H7   CAS  CAX  109.00  3.000
 17K  H6   CAS  CAX  106.58  3.000
 17K  H7   CAS  CAY  111.23  3.000
 17K  H6   CAS  CAY  111.20  3.000
 17K  CAX  CAS  CAY  112.83  3.000
 17K  OAV  CAX  OAD  124.46  3.000
 17K  OAV  CAX  CAS  110.35  3.000
 17K  OAD  CAX  CAS  125.19  3.000
 17K  CG1  OAV  CAX  119.75  3.000
 17K  H9   CG1  H8   107.85  3.000
 17K  H9   CG1  CB   111.64  3.000
 17K  H8   CG1  CB   109.17  3.000
 17K  H9   CG1  OAV  111.05  3.000
 17K  H8   CG1  OAV  108.31  3.000
 17K  CB   CG1  OAV  108.75  3.000
 17K  CA   CB   CG2  113.55  3.000
 17K  CA   CB   SBE  105.64  3.000
 17K  CG2  CB   SBE  105.48  3.000
 17K  CA   CB   CG1  108.97  3.000
 17K  CG2  CB   CG1  111.17  3.000
 17K  SBE  CB   CG1  111.91  3.000
 17K  OAF  SBE  OAE  108.72  3.000
 17K  OAF  SBE  CB    94.84  3.000
 17K  OAE  SBE  CB   108.31  3.000
 17K  H11  OAF  SBE  108.62  3.000
 17K  H14  CG2  H13  107.33  3.000
 17K  H14  CG2  H12  108.08  3.000
 17K  H13  CG2  H12  107.74  3.000
 17K  H14  CG2  CB   111.18  3.000
 17K  H13  CG2  CB   112.76  3.000
 17K  H12  CG2  CB   109.58  3.000
 17K  H15  CA   N    108.00  3.000
 17K  H15  CA   C    108.29  3.000
 17K  N    CA   C    109.90  3.000
 17K  H15  CA   CB   106.51  3.000
 17K  C    CA   CB   110.39  3.000
 17K  N    CA   CB   113.54  3.000
 17K  O    C    OXT  127.92  3.000
 17K  OXT  C    CA   115.93  3.000
 17K  O    C    CA   116.14  3.000
 17K  H17  N    CBA  113.84  3.000
 17K  H17  N    CA   115.33  3.000
 17K  CBA  N    CA   122.98  3.000
 17K  CAZ  CBA  NBD  106.97  3.000
 17K  CAZ  CBA  N    130.73  3.000
 17K  NBD  CBA  N    122.20  3.000
 17K  CBB  NBD  CAQ  121.17  3.000
 17K  CBB  NBD  CBA  109.77  3.000
 17K  CAQ  NBD  CBA  128.97  3.000
 17K  H18  CAQ  CAM  122.86  3.000
 17K  H18  CAQ  NBD  117.40  3.000
 17K  CAM  CAQ  NBD  119.73  3.000
 17K  H19  CAM  CAL  120.48  3.000
 17K  H19  CAM  CAQ  118.66  3.000
 17K  CAL  CAM  CAQ  120.86  3.000
 17K  H20  CAL  CAP  120.72  3.000
 17K  H20  CAL  CAM  119.58  3.000
 17K  CAP  CAL  CAM  119.69  3.000
 17K  H21  CAP  CBB  118.13  3.000
 17K  H21  CAP  CAL  121.65  3.000
 17K  CBB  CAP  CAL  120.22  3.000
 17K  CAR  CBB  CAP  134.22  3.000
 17K  CAR  CBB  NBD  107.60  3.000
 17K  CAP  CBB  NBD  118.18  3.000
 17K  H22  CAR  CAZ  126.76  3.000
 17K  H22  CAR  CBB  125.94  3.000
 17K  CAZ  CAR  CBB  107.29  3.000
 17K  CAH  CAZ  CAR  125.41  3.000
 17K  CAR  CAZ  CBA  108.34  3.000
 17K  CAH  CAZ  CBA  126.21  3.000
 17K  H23  CAH  OAB  120.19  3.000
 17K  H23  CAH  CAZ  114.13  3.000
 17K  OAB  CAH  CAZ  125.67  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
 17K  CONST_01  CAK  CAI  CAJ  CAN    0.00   0.0  0
 17K  CONST_02  CAK  CAO  CAY  CAN    0.00   0.0  0
 17K  CONST_03  CAO  CAK  CAI  CAJ    0.00   0.0  0
 17K  CONST_04  CAO  CAY  CAN  CAJ    0.00   0.0  0
 17K  CONST_05  CAY  CAN  CAJ  CAI    0.00   0.0  0
 17K  CONST_06  CAY  CAO  CAK  CAI    0.00   0.0  0
 17K  CONST_07  CAM  CAQ  NBD  CBA  180.00   0.0  0
 17K  CONST_08  CAP  CBB  NBD  CBA  180.00   0.0  0
 17K  CONST_09  CAR  CBB  NBD  CBA    0.00   0.0  0
 17K  CONST_10  CBB  CAR  CAZ  CBA    0.00   0.0  0
 17K  CONST_11  CAL  CAM  CAQ  NBD    0.00   0.0  0
 17K  CONST_12  CAR  CAZ  CBA  NBD    0.00   0.0  0
 17K  CONST_13  CAL  CAP  CBB  NBD    0.00   0.0  0
 17K  CONST_14  CAZ  CAR  CBB  NBD    0.00   0.0  0
 17K  CONST_15  CAP  CAL  CAM  CAQ    0.00   0.0  0
 17K  CONST_16  CAZ  CBA  NBD  CAQ  180.00   0.0  0
 17K  CONST_17  CAP  CBB  NBD  CAQ    0.00   0.0  0
 17K  CONST_18  CAR  CBB  NBD  CAQ  180.00   0.0  0
 17K  CONST_19  CBB  NBD  CAQ  CAM    0.00   0.0  0
 17K  CONST_20  CBB  CAP  CAL  CAM    0.00   0.0  0
 17K  CONST_21  CAR  CBB  CAP  CAL  180.00   0.0  0
 17K  CONST_22  CAZ  CAR  CBB  CAP  180.00   0.0  0
 17K  CONST_23  CAZ  CBA  NBD  CBB    0.00   0.0  0
 17K  CONST_24  CAS  CAY  CAN  CAJ  180.00   0.0  0
 17K  CONST_25  CAS  CAY  CAO  CAK  180.00   0.0  0
 17K  CONST_26  CAQ  NBD  CBA  N      0.00   0.0  0
 17K  CONST_27  CBB  NBD  CBA  N    180.00   0.0  0
 17K  CONST_28  CAR  CAZ  CBA  N    180.00   0.0  0
 17K  CONST_29  CAH  CAZ  CBA  NBD  180.00   0.0  0
 17K  CONST_30  CAH  CAZ  CAR  CBB  180.00   0.0  0
 17K  CONST_31  H3   CAI  CAJ  CAN  180.00   0.0  0
 17K  CONST_32  H5   CAO  CAY  CAN  180.00   0.0  0
 17K  CONST_33  H4   CAK  CAI  CAJ  180.00   0.0  0
 17K  CONST_34  H1   CAN  CAJ  CAI  180.00   0.0  0
 17K  CONST_35  H2   CAJ  CAI  CAK  180.00   0.0  0
 17K  CONST_36  H18  CAQ  NBD  CBA    0.00   0.0  0
 17K  CONST_37  H22  CAR  CAZ  CBA  180.00   0.0  0
 17K  CONST_38  H19  CAM  CAQ  NBD  180.00   0.0  0
 17K  CONST_39  H21  CAP  CBB  NBD  180.00   0.0  0
 17K  CONST_40  H20  CAL  CAM  CAQ  180.00   0.0  0
 17K  Var_01    CAX  CAS  CAY  CAN  102.44  30.0  2
 17K  Var_02    OAB  CAH  CAZ  CBA    5.06  30.0  2
 17K  Var_03    OAD  CAX  CAS  CAY   12.28  30.0  1
 17K  Var_04    CB   CG1  OAV  CAX  139.63  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
 17K  chir_01  CB  CG1  CG2  CA  negativ
 17K  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
 17K  plan-1  CAN  0.020
 17K  plan-1  CAJ  0.020
 17K  plan-1  CAI  0.020
 17K  plan-1  CAK  0.020
 17K  plan-1  CAO  0.020
 17K  plan-1  CAY  0.020
 17K  plan-1  CAS  0.020
 17K  plan-1  H1   0.020
 17K  plan-1  H2   0.020
 17K  plan-1  H3   0.020
 17K  plan-1  H4   0.020
 17K  plan-1  H5   0.020
 17K  plan-2  CAZ  0.020
 17K  plan-2  CAH  0.020
 17K  plan-2  OAB  0.020
 17K  plan-2  H23  0.020
 17K  plan-3  N    0.020
 17K  plan-3  CBA  0.020
 17K  plan-3  NBD  0.020
 17K  plan-3  CAQ  0.020
 17K  plan-3  CAM  0.020
 17K  plan-3  CAL  0.020
 17K  plan-3  CAP  0.020
 17K  plan-3  CBB  0.020
 17K  plan-3  CAR  0.020
 17K  plan-3  CAZ  0.020
 17K  plan-3  CAH  0.020
 17K  plan-3  H18  0.020
 17K  plan-3  H19  0.020
 17K  plan-3  H20  0.020
 17K  plan-3  H21  0.020
 17K  plan-3  H22  0.020
 17K  plan-4  CA   0.020
 17K  plan-4  N    0.020
 17K  plan-4  CBA  0.020
 17K  plan-4  H17  0.020
 17K  plan-5  CA   0.020
 17K  plan-5  C    0.020
 17K  plan-5  OXT  0.020
 17K  plan-5  O    0.020
 17K  plan-6  CB   0.020
 17K  plan-6  SBE  0.020
 17K  plan-6  OAE  0.020
 17K  plan-6  OAF  0.020
 17K  plan-7  CAS  0.020
 17K  plan-7  CAX  0.020
 17K  plan-7  OAD  0.020
 17K  plan-7  OAV  0.020

