# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:48:22 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-8-[(2-methylpropanoyl)amino]-2-(2-phenylethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12
#
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
 GSZ  GSZ  (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-8-[(2-methylpropanoyl)amino]-2-(2-phenylethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium  ligand  55  27  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GSZ
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
 GSZ  CAZ   C  CH3   0  -0.654  -0.2441  -1.5810  -4.9186
 GSZ  CAN   C  CH1   0  -0.392  -0.4517  -0.2861  -4.1472
 GSZ  CBA   C  CH3   0  -0.646  -1.9200   0.1505  -4.1897
 GSZ  CAL   C  C     0   0.585  -0.0274  -0.4179  -2.6971
 GSZ  OAM   O  O     0  -0.494  -0.0857  -1.4688  -2.0724
 GSZ  NAK   N  NH1   0  -0.636   0.3796   0.7321  -2.1221
 GSZ  CAC   C  CH1   0  -0.224   0.6944   0.8169  -0.7152
 GSZ  CAB   C  CH1   0  -0.002   0.5838   2.2503  -0.1851
 GSZ  OAG   O  OH1   0  -0.652   0.4348   2.1336   1.2031
 GSZ  CAA   C  CH1   0  -0.012   1.8169   3.0844  -0.5564
 GSZ  OAH   O  OH1   0  -0.667   1.8291   3.1406  -1.9629
 GSZ  CAF   C  CH1   0  -0.174   3.1300   2.4964  -0.0244
 GSZ  CAI   C  CH2   0  -0.158   3.4515   2.8029   1.4487
 GSZ  OAJ   O  OH1   0  -0.648   3.4457   4.1803   1.7007
 GSZ  NAE   N  NR5   1  -0.457   3.1414   1.0489  -0.2219
 GSZ  CAQ   C  CR15  0  -0.138   4.2472   0.2337  -0.1297
 GSZ  CAD   C  CR5   0   0.690   2.0722   0.3027  -0.4526
 GSZ  NAO   N  NR15  0  -0.652   2.4685  -0.9624  -0.4918
 GSZ  CAP   C  CR5   0   0.314   3.8268  -1.0435  -0.3014
 GSZ  CAR   C  CH2   0  -0.517   4.5895  -2.3145  -0.3802
 GSZ  CAS   C  CH2   0  -0.533   4.3939  -3.0320  -1.7264
 GSZ  CAT   C  CR6   0   0.139   4.6181  -2.1165  -2.8971
 GSZ  CAU   C  CR16  0  -0.310   3.5392  -1.6146  -3.6191
 GSZ  CAV   C  CR16  0  -0.239   3.7303  -0.7189  -4.6625
 GSZ  CAW   C  CR16  0  -0.270   5.0136  -0.3148  -5.0024
 GSZ  CAX   C  CR16  0  -0.239   6.0997  -0.8141  -4.2934
 GSZ  CAY   C  CR16  0  -0.304   5.9020  -1.7060  -3.2487
 GSZ  HAZ1  H  HCH3  0   0.240  -0.5510  -1.4444  -5.9555
 GSZ  HAZ2  H  HCH3  0   0.234   0.7999  -1.8959  -4.9264
 GSZ  HAZ3  H  HCH3  0   0.232  -0.8354  -2.3944  -4.4989
 GSZ  HAN   H  HCH1  0   0.260   0.1505   0.5028  -4.6103
 GSZ  HBA1  H  HCH3  0   0.239  -2.0818   1.0937  -3.6677
 GSZ  HBA2  H  HCH3  0   0.233  -2.5638  -0.6049  -3.7367
 GSZ  HBA3  H  HCH3  0   0.245  -2.2367   0.2826  -5.2242
 GSZ  HAK   H  HNH1  0   0.417   0.5521   1.5454  -2.6935
 GSZ  HAC   H  HCH1  0   0.334  -0.0183   0.1988  -0.1642
 GSZ  HAB   H  HCH1  0   0.282  -0.2955   2.7138  -0.6488
 GSZ  HAG   H  HOH1  0   0.469   0.2312   2.9998   1.5721
 GSZ  HAA   H  HCH1  0   0.273   1.7040   4.0854  -0.1254
 GSZ  HAH   H  HOH1  0   0.472   2.4626   3.8042  -2.2547
 GSZ  HAF   H  HCH1  0   0.311   3.9451   2.9007  -0.6322
 GSZ  HAI1  H  HCH2  0   0.232   4.4193   2.3498   1.6907
 GSZ  HAI2  H  HCH2  0   0.246   2.7088   2.3438   2.0976
 GSZ  HAJ   H  HOH1  0   0.459   4.2196   4.5755   1.2865
 GSZ  HAQ   H  HCR5  0   0.334   5.2375   0.6223   0.0345
 GSZ  HAO   H  HNR5  0   0.445   1.8346  -1.7343  -0.6558
 GSZ  HAR1  H  HCH2  0   0.285   4.2978  -2.9838   0.4325
 GSZ  HAR2  H  HCH2  0   0.272   5.6434  -2.0788  -0.2302
 GSZ  HAS1  H  HCH2  0   0.274   5.0854  -3.8762  -1.7572
 GSZ  HAS2  H  HCH2  0   0.256   3.3885  -3.4568  -1.7736
 GSZ  HAU   H  HCR6  0   0.234   2.5363  -1.9338  -3.3592
 GSZ  HAY   H  HCR6  0   0.250   6.7567  -2.0889  -2.7024
 GSZ  HAV   H  HCR6  0   0.251   2.8779  -0.3394  -5.2129
 GSZ  HAW   H  HCR6  0   0.255   5.1675   0.3803  -5.8176
 GSZ  HAX   H  HCR6  0   0.255   7.1045  -0.5098  -4.5573

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
 GSZ  CAZ  CAN   single    1.521  0.020  1.521
 GSZ  CAZ  HAZ1  single    0.970  0.020  1.090
 GSZ  CAZ  HAZ2  single    0.970  0.020  1.090
 GSZ  CAZ  HAZ3  single    0.970  0.020  1.090
 GSZ  CAN  CBA   single    1.532  0.020  1.532
 GSZ  CAN  CAL   single    1.517  0.020  1.517
 GSZ  CAN  HAN   single    0.970  0.020  1.090
 GSZ  CBA  HBA1  single    0.970  0.020  1.090
 GSZ  CBA  HBA2  single    0.970  0.020  1.090
 GSZ  CBA  HBA3  single    0.970  0.020  1.090
 GSZ  CAL  OAM   double    1.224  0.020  1.224
 GSZ  CAL  NAK   single    1.349  0.020  1.349
 GSZ  NAK  CAC   single    1.444  0.020  1.444
 GSZ  NAK  HAK   single    0.860  0.020  1.020
 GSZ  CAC  CAB   single    1.532  0.020  1.532
 GSZ  CAC  CAD   single    1.494  0.020  1.494
 GSZ  CAC  HAC   single    0.970  0.020  1.090
 GSZ  CAB  OAG   single    1.401  0.020  1.401
 GSZ  CAB  CAA   single    1.534  0.020  1.534
 GSZ  CAB  HAB   single    0.970  0.020  1.090
 GSZ  OAG  HAG   single    0.850  0.020  0.980
 GSZ  CAA  OAH   single    1.408  0.020  1.408
 GSZ  CAA  CAF   single    1.534  0.020  1.534
 GSZ  CAA  HAA   single    0.970  0.020  1.090
 GSZ  OAH  HAH   single    0.850  0.020  0.980
 GSZ  CAF  CAI   single    1.539  0.020  1.539
 GSZ  CAF  NAE   single    1.461  0.020  1.461
 GSZ  CAF  HAF   single    0.970  0.020  1.090
 GSZ  CAI  OAJ   single    1.400  0.020  1.400
 GSZ  CAI  HAI1  single    0.970  0.020  1.090
 GSZ  CAI  HAI2  single    0.970  0.020  1.090
 GSZ  OAJ  HAJ   single    0.850  0.020  0.980
 GSZ  NAE  CAQ   aromatic  1.377  0.020  1.377
 GSZ  NAE  CAD   aromatic  1.324  0.020  1.324
 GSZ  CAQ  CAP   aromatic  1.356  0.020  1.356
 GSZ  CAQ  HAQ   single    0.930  0.020  1.080
 GSZ  CAD  NAO   aromatic  1.326  0.020  1.326
 GSZ  NAO  CAP   aromatic  1.374  0.020  1.374
 GSZ  NAO  HAO   single    0.860  0.020  1.020
 GSZ  CAP  CAR   single    1.484  0.020  1.484
 GSZ  CAR  CAS   single    1.538  0.020  1.538
 GSZ  CAR  HAR1  single    0.970  0.020  1.090
 GSZ  CAR  HAR2  single    0.970  0.020  1.090
 GSZ  CAS  CAT   single    1.503  0.020  1.503
 GSZ  CAS  HAS1  single    0.970  0.020  1.090
 GSZ  CAS  HAS2  single    0.970  0.020  1.090
 GSZ  CAT  CAU   aromatic  1.392  0.020  1.392
 GSZ  CAT  CAY   aromatic  1.393  0.020  1.393
 GSZ  CAU  CAV   aromatic  1.388  0.020  1.388
 GSZ  CAU  HAU   single    0.930  0.020  1.080
 GSZ  CAV  CAW   aromatic  1.388  0.020  1.388
 GSZ  CAV  HAV   single    0.930  0.020  1.080
 GSZ  CAW  CAX   aromatic  1.390  0.020  1.390
 GSZ  CAW  HAW   single    0.930  0.020  1.080
 GSZ  CAX  CAY   aromatic  1.388  0.020  1.388
 GSZ  CAX  HAX   single    0.930  0.020  1.080
 GSZ  CAY  HAY   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
 GSZ  HAZ3  CAZ  HAZ2  107.86  3.000
 GSZ  HAZ3  CAZ  HAZ1  107.89  3.000
 GSZ  HAZ2  CAZ  HAZ1  107.40  3.000
 GSZ  HAZ3  CAZ  CAN   111.47  3.000
 GSZ  HAZ2  CAZ  CAN   112.33  3.000
 GSZ  HAZ1  CAZ  CAN   109.71  3.000
 GSZ  HAN   CAN  CAL   108.24  3.000
 GSZ  HAN   CAN  CBA   108.05  3.000
 GSZ  CAL   CAN  CBA   108.62  3.000
 GSZ  HAN   CAN  CAZ   108.88  3.000
 GSZ  CAL   CAN  CAZ   111.88  3.000
 GSZ  CBA   CAN  CAZ   111.05  3.000
 GSZ  HBA3  CBA  HBA2  107.85  3.000
 GSZ  HBA3  CBA  HBA1  107.84  3.000
 GSZ  HBA2  CBA  HBA1  108.22  3.000
 GSZ  HBA3  CBA  CAN   109.83  3.000
 GSZ  HBA2  CBA  CAN   110.89  3.000
 GSZ  HBA1  CBA  CAN   112.06  3.000
 GSZ  NAK   CAL  OAM   121.93  3.000
 GSZ  NAK   CAL  CAN   114.71  3.000
 GSZ  OAM   CAL  CAN   123.32  3.000
 GSZ  HAK   NAK  CAC   117.85  3.000
 GSZ  HAK   NAK  CAL   119.84  3.000
 GSZ  CAC   NAK  CAL   122.09  3.000
 GSZ  HAC   CAC  CAD   108.56  3.000
 GSZ  HAC   CAC  CAB   107.92  3.000
 GSZ  CAD   CAC  CAB   109.13  3.000
 GSZ  HAC   CAC  NAK   108.41  3.000
 GSZ  CAD   CAC  NAK   110.61  3.000
 GSZ  CAB   CAC  NAK   112.10  3.000
 GSZ  HAB   CAB  CAA   108.19  3.000
 GSZ  HAB   CAB  OAG   111.65  3.000
 GSZ  CAA   CAB  OAG   111.75  3.000
 GSZ  HAB   CAB  CAC   107.87  3.000
 GSZ  CAA   CAB  CAC   111.52  3.000
 GSZ  OAG   CAB  CAC   105.81  3.000
 GSZ  HAG   OAG  CAB   109.09  3.000
 GSZ  HAA   CAA  CAF   107.58  3.000
 GSZ  HAA   CAA  OAH   110.95  3.000
 GSZ  CAF   CAA  OAH   110.75  3.000
 GSZ  HAA   CAA  CAB   108.59  3.000
 GSZ  CAF   CAA  CAB   113.31  3.000
 GSZ  OAH   CAA  CAB   105.69  3.000
 GSZ  HAH   OAH  CAA   109.63  3.000
 GSZ  HAF   CAF  NAE   106.57  3.000
 GSZ  HAF   CAF  CAI   107.61  3.000
 GSZ  NAE   CAF  CAI   108.98  3.000
 GSZ  HAF   CAF  CAA   107.66  3.000
 GSZ  NAE   CAF  CAA   109.86  3.000
 GSZ  CAI   CAF  CAA   115.75  3.000
 GSZ  HAI2  CAI  HAI1  107.26  3.000
 GSZ  HAI2  CAI  OAJ   107.76  3.000
 GSZ  HAI1  CAI  OAJ   111.76  3.000
 GSZ  HAI2  CAI  CAF   110.15  3.000
 GSZ  HAI1  CAI  CAF   108.28  3.000
 GSZ  OAJ   CAI  CAF   111.55  3.000
 GSZ  HAJ   OAJ  CAI   108.86  3.000
 GSZ  CAD   NAE  CAQ   109.06  3.000
 GSZ  CAD   NAE  CAF   125.14  3.000
 GSZ  CAQ   NAE  CAF   125.72  3.000
 GSZ  HAQ   CAQ  CAP   130.15  3.000
 GSZ  HAQ   CAQ  NAE   122.36  3.000
 GSZ  CAP   CAQ  NAE   107.48  3.000
 GSZ  NAO   CAD  NAE   107.54  3.000
 GSZ  NAO   CAD  CAC   126.78  3.000
 GSZ  NAE   CAD  CAC   125.55  3.000
 GSZ  HAO   NAO  CAP   126.63  3.000
 GSZ  HAO   NAO  CAD   123.02  3.000
 GSZ  CAP   NAO  CAD   110.34  3.000
 GSZ  CAR   CAP  NAO   123.45  3.000
 GSZ  CAR   CAP  CAQ   130.85  3.000
 GSZ  NAO   CAP  CAQ   105.58  3.000
 GSZ  HAR2  CAR  HAR1  106.75  3.000
 GSZ  HAR2  CAR  CAS   110.13  3.000
 GSZ  HAR1  CAR  CAS   109.35  3.000
 GSZ  HAR2  CAR  CAP   107.72  3.000
 GSZ  HAR1  CAR  CAP   110.36  3.000
 GSZ  CAS   CAR  CAP   112.37  3.000
 GSZ  HAS2  CAS  HAS1  106.32  3.000
 GSZ  HAS2  CAS  CAT   109.91  3.000
 GSZ  HAS1  CAS  CAT   110.77  3.000
 GSZ  HAS2  CAS  CAR   109.65  3.000
 GSZ  HAS1  CAS  CAR   107.75  3.000
 GSZ  CAT   CAS  CAR   112.25  3.000
 GSZ  CAY   CAT  CAU   118.51  3.000
 GSZ  CAY   CAT  CAS   120.90  3.000
 GSZ  CAU   CAT  CAS   120.53  3.000
 GSZ  HAU   CAU  CAV   119.83  3.000
 GSZ  HAU   CAU  CAT   119.12  3.000
 GSZ  CAV   CAU  CAT   121.05  3.000
 GSZ  HAV   CAV  CAW   120.08  3.000
 GSZ  HAV   CAV  CAU   119.97  3.000
 GSZ  CAW   CAV  CAU   119.95  3.000
 GSZ  HAW   CAW  CAX   120.26  3.000
 GSZ  HAW   CAW  CAV   120.20  3.000
 GSZ  CAX   CAW  CAV   119.54  3.000
 GSZ  HAX   CAX  CAY   119.76  3.000
 GSZ  HAX   CAX  CAW   120.00  3.000
 GSZ  CAY   CAX  CAW   120.24  3.000
 GSZ  HAY   CAY  CAX   119.60  3.000
 GSZ  HAY   CAY  CAT   119.69  3.000
 GSZ  CAX   CAY  CAT   120.71  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
 GSZ  CONST_01  NAO   CAP  CAQ  NAE     0.00   0.0  0
 GSZ  CONST_02  CAP   NAO  CAD  NAE     0.00   0.0  0
 GSZ  CONST_03  NAO   CAD  NAE  CAQ     0.00   0.0  0
 GSZ  CONST_04  CAD   NAO  CAP  CAQ     0.00   0.0  0
 GSZ  CONST_05  CAP   CAQ  NAE  CAD     0.00   0.0  0
 GSZ  CONST_06  CAW   CAV  CAU  CAT     0.00   0.0  0
 GSZ  CONST_07  CAW   CAX  CAY  CAT     0.00   0.0  0
 GSZ  CONST_08  CAX   CAY  CAT  CAU     0.00   0.0  0
 GSZ  CONST_09  CAX   CAW  CAV  CAU     0.00   0.0  0
 GSZ  CONST_10  CAY   CAT  CAU  CAV     0.00   0.0  0
 GSZ  CONST_11  CAY   CAX  CAW  CAV     0.00   0.0  0
 GSZ  CONST_12  CAR   CAP  CAQ  NAE   180.00   0.0  0
 GSZ  CONST_13  CAR   CAP  NAO  CAD   180.00   0.0  0
 GSZ  CONST_14  CAV   CAU  CAT  CAS   180.00   0.0  0
 GSZ  CONST_15  CAX   CAY  CAT  CAS   180.00   0.0  0
 GSZ  CONST_16  HAO   NAO  CAD  CAC     0.00   0.0  0
 GSZ  CONST_17  HAQ   CAQ  NAE  CAF     0.00   0.0  0
 GSZ  CONST_18  HAV   CAV  CAU  CAT   180.00   0.0  0
 GSZ  CONST_19  HAX   CAX  CAY  CAT   180.00   0.0  0
 GSZ  CONST_20  HAY   CAY  CAT  CAU   180.00   0.0  0
 GSZ  CONST_21  HAW   CAW  CAV  CAU   180.00   0.0  0
 GSZ  CONST_22  HAU   CAU  CAV  CAW   180.00   0.0  0
 GSZ  CONST_23  CAC   NAK  CAL  CAN   180.00   0.0  0
 GSZ  CONST_24  CAC   NAK  CAL  OAM     0.00   0.0  0
 GSZ  CONST_25  HAK   NAK  CAL  CAN     0.00   0.0  0
 GSZ  Var_01    CAS   CAR  CAP  CAQ  -119.17  30.0  2
 GSZ  Var_02    CAT   CAS  CAR  CAP    50.22  30.0  3
 GSZ  Var_03    CAU   CAT  CAS  CAR  -103.94  30.0  2
 GSZ  Var_04    OAM   CAL  CAN  CAZ   -30.21  30.0  3
 GSZ  Var_05    HBA1  CBA  CAN  CAZ  -178.22  30.0  3
 GSZ  Var_06    HAZ1  CAZ  CAN  CBA    58.96  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
 GSZ  chir_01  CAC  NAK  CAB  CAD  positiv
 GSZ  chir_02  CAB  OAG  CAC  CAA  positiv
 GSZ  chir_03  CAA  OAH  CAB  CAF  negativ
 GSZ  chir_04  CAF  NAE  CAA  CAI  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
 GSZ  plan-1  CAS  0.020
 GSZ  plan-1  CAT  0.020
 GSZ  plan-1  CAU  0.020
 GSZ  plan-1  CAV  0.020
 GSZ  plan-1  CAW  0.020
 GSZ  plan-1  CAX  0.020
 GSZ  plan-1  CAY  0.020
 GSZ  plan-1  HAU  0.020
 GSZ  plan-1  HAY  0.020
 GSZ  plan-1  HAV  0.020
 GSZ  plan-1  HAW  0.020
 GSZ  plan-1  HAX  0.020
 GSZ  plan-2  CAC  0.020
 GSZ  plan-2  CAF  0.020
 GSZ  plan-2  NAE  0.020
 GSZ  plan-2  CAQ  0.020
 GSZ  plan-2  CAD  0.020
 GSZ  plan-2  NAO  0.020
 GSZ  plan-2  CAP  0.020
 GSZ  plan-2  CAR  0.020
 GSZ  plan-2  HAQ  0.020
 GSZ  plan-2  HAO  0.020
 GSZ  plan-3  CAN  0.020
 GSZ  plan-3  CAL  0.020
 GSZ  plan-3  OAM  0.020
 GSZ  plan-3  NAK  0.020
 GSZ  plan-3  CAC  0.020
 GSZ  plan-3  HAK  0.020

