# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 16:18:07 2021
#   Inital geometry file: a 151 line input string
#   Ligand name: (R)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl][(1R)-1-{[(2R)-2-amino-3-(1H-tetrazol-5-yl)propanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2[nH]nnn2)C(=O)N[C@@H](C)C(N)=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
 1IU  1IU  '(R)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl][(1R)-1-{[(2R)-2-amino-3-(1H-tetrazol-5-yl)propanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name)'  ligand  62  33  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1IU
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
 1IU  NAS   N  N     0  -0.349  -3.7654  10.9125  25.3035
 1IU  NAR   N  N     0  -0.138  -4.7180  10.3488  26.0467
 1IU  NAW   N  N     0  -0.074  -5.0856  11.1262  26.9865
 1IU  NAT   N  NR15  0  -0.464  -4.3598  12.2233  26.8664
 1IU  CBB   C  CR5   0   0.505  -3.5388  12.0969  25.8239
 1IU  CAP   C  CH2   0  -0.533  -2.5334  13.0926  25.3812
 1IU  CBE   C  CH1   0  -0.196  -1.1159  12.7236  25.8525
 1IU  NAD   N  NH2   0  -0.820  -0.6459  11.5257  25.1857
 1IU  CAZ   C  C     0   0.536  -0.2187  13.9203  25.5311
 1IU  OAG   O  O     0  -0.486  -0.2272  14.9259  26.2221
 1IU  NAV   N  NH1   0  -0.628   0.5201  13.7533  24.4268
 1IU  CBF   C  CH1   0  -0.322   1.3991  14.7516  23.8830
 1IU  CAO   C  CH2   0  -0.556   2.7399  14.1440  23.4572
 1IU  CBA   C  CR6   0   0.162   3.4494  13.5247  24.6292
 1IU  CAM   C  CR16  0  -0.318   3.3159  12.1678  24.9101
 1IU  CAK   C  CR16  0  -0.240   3.9401  11.6066  26.0166
 1IU  CAJ   C  CR16  0  -0.271   4.7080  12.3988  26.8594
 1IU  CAL   C  CR16  0  -0.239   4.8499  13.7536  26.5867
 1IU  CAN   C  CR16  0  -0.303   4.2236  14.3099  25.4801
 1IU  PBG   P  P     0   1.273   0.4895  15.5963  22.5253
 1IU  OAI   O  O     0  -0.695  -0.8433  16.1011  22.9723
 1IU  OAH   O  OH1   0  -0.753   0.4239  14.5070  21.3260
 1IU  CAQ   C  CH2   0  -0.741   1.5984  16.8538  21.8357
 1IU  CBC   C  CH1   0  -0.378   0.8827  17.9356  21.0099
 1IU  CAA   C  CH3   0  -0.648   1.8712  19.0171  20.5938
 1IU  CAY   C  C     0   0.557   0.2210  17.3057  19.7938
 1IU  OAF   O  O     0  -0.475   0.8309  17.0631  18.7653
 1IU  N     N  NH1   0  -0.652  -1.0892  17.0230  19.9372
 1IU  CA    C  CH1   0  -0.175  -1.8005  16.2316  18.9617
 1IU  CB    C  CH3   0  -0.689  -3.1070  15.7295  19.5671
 1IU  C     C  C     0   0.509  -2.0977  16.9943  17.6720
 1IU  O     O  O     0  -0.495  -2.2832  16.3835  16.6293
 1IU  NAC   N  NH2   0  -0.792  -2.2038  18.3215  17.7862
 1IU  HAT   H  HNR5  0   0.451  -4.4777  12.9972  27.5059
 1IU  HAP1  H  HCH2  0   0.291  -2.5498  13.1529  24.2912
 1IU  HAP2  H  HCH2  0   0.304  -2.7997  14.0749  25.7701
 1IU  HBE   H  HCH1  0   0.273  -1.1307  12.6357  26.9459
 1IU  HAD1  H  HNH2  0   0.366   0.0856  11.0880  25.7304
 1IU  HAD2  H  HNH2  0   0.373  -1.3839  10.8389  25.0907
 1IU  HAV   H  HNH1  0   0.409   0.4347  12.8425  23.9887
 1IU  HBF   H  HCH1  0   0.303   1.5693  15.5089  24.6536
 1IU  HAO1  H  HCH2  0   0.271   2.5735  13.3967  22.6785
 1IU  HAO2  H  HCH2  0   0.279   3.3624  14.9254  23.0158
 1IU  HAM   H  HCR6  0   0.247   2.7242  11.5396  24.2545
 1IU  HAN   H  HCR6  0   0.247   4.3436  15.3671  25.2715
 1IU  HAK   H  HCR6  0   0.255   3.8267  10.5493  26.2193
 1IU  HAJ   H  HCR6  0   0.255   5.1960  11.9626  27.7213
 1IU  HAL   H  HCR6  0   0.255   5.4523  14.3777  27.2343
 1IU  HAQ1  H  HCH2  0   0.300   2.0900  17.3380  22.6846
 1IU  HAQ2  H  HCH2  0   0.296   2.3855  16.3756  21.2477
 1IU  HBC   H  HCH1  0   0.276   0.1141  18.3915  21.6398
 1IU  HAA1  H  HCH3  0   0.243   1.3781  19.8048  20.0240
 1IU  HAA2  H  HCH3  0   0.240   2.3168  19.4735  21.4775
 1IU  HAA3  H  HCH3  0   0.233   2.6752  18.6080  19.9828
 1IU  H     H  HNH1  0   0.404  -1.5040  17.1365  20.8505
 1IU  HA    H  HCH1  0   0.271  -1.1926  15.3704  18.6715
 1IU  HB1C  H  HCH3  0   0.259  -3.6534  15.1255  18.8455
 1IU  HB2C  H  HCH3  0   0.249  -2.9046  15.1085  20.4403
 1IU  HB3C  H  HCH3  0   0.243  -3.7466  16.5579  19.8743
 1IU  HAC1  H  HNH2  0   0.404  -2.4335  18.8860  16.9848
 1IU  HAC2  H  HNH2  0   0.406  -2.0220  18.7944  18.6547
 1IU  HOAH  H  HOH1  0   0.483  -0.3264  13.9018  21.3882

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
 1IU  NAS  NAR   aromatic  1.333  0.020  1.333
 1IU  NAS  CBB   aromatic  1.313  0.020  1.313
 1IU  NAR  NAW   aromatic  1.274  0.020  1.274
 1IU  NAW  NAT   aromatic  1.321  0.020  1.321
 1IU  NAT  CBB   aromatic  1.333  0.020  1.333
 1IU  CBB  CAP   single    1.483  0.020  1.483
 1IU  CAP  CBE   single    1.539  0.020  1.539
 1IU  CBE  NAD   single    1.449  0.020  1.449
 1IU  CBE  CAZ   single    1.530  0.020  1.530
 1IU  CAZ  OAG   double    1.220  0.020  1.220
 1IU  CAZ  NAV   single    1.339  0.020  1.339
 1IU  NAV  CBF   single    1.437  0.020  1.437
 1IU  CBF  CAO   single    1.532  0.020  1.532
 1IU  CAO  CBA   single    1.504  0.020  1.504
 1IU  CBA  CAM   aromatic  1.392  0.020  1.392
 1IU  CBA  CAN   aromatic  1.393  0.020  1.393
 1IU  CAM  CAK   aromatic  1.389  0.020  1.389
 1IU  CAK  CAJ   aromatic  1.388  0.020  1.388
 1IU  CAJ  CAL   aromatic  1.389  0.020  1.389
 1IU  CAL  CAN   aromatic  1.388  0.020  1.388
 1IU  PBG  CBF   single    1.840  0.020  1.840
 1IU  PBG  OAI   double    1.494  0.020  1.494
 1IU  PBG  OAH   single    1.621  0.020  1.621
 1IU  PBG  CAQ   single    1.813  0.020  1.813
 1IU  CAQ  CBC   single    1.538  0.020  1.538
 1IU  CBC  CAA   single    1.523  0.020  1.523
 1IU  CBC  CAY   single    1.521  0.020  1.521
 1IU  CAY  OAF   double    1.220  0.020  1.220
 1IU  CAY  N     single    1.348  0.020  1.348
 1IU  N    CA    single    1.444  0.020  1.444
 1IU  CA   CB    single    1.525  0.020  1.525
 1IU  CA   C     single    1.528  0.020  1.528
 1IU  C    O     double    1.223  0.020  1.223
 1IU  C    NAC   single    1.336  0.020  1.336
 1IU  NAT  HAT   single    0.860  0.020  1.020
 1IU  CAP  HAP1  single    0.970  0.020  1.090
 1IU  CAP  HAP2  single    0.970  0.020  1.090
 1IU  CBE  HBE   single    0.970  0.020  1.090
 1IU  NAD  HAD1  single    0.890  0.020  1.040
 1IU  NAD  HAD2  single    0.890  0.020  1.040
 1IU  NAV  HAV   single    0.860  0.020  1.020
 1IU  CBF  HBF   single    0.970  0.020  1.090
 1IU  CAO  HAO1  single    0.970  0.020  1.090
 1IU  CAO  HAO2  single    0.970  0.020  1.090
 1IU  CAM  HAM   single    0.930  0.020  1.080
 1IU  CAN  HAN   single    0.930  0.020  1.080
 1IU  CAK  HAK   single    0.930  0.020  1.080
 1IU  CAJ  HAJ   single    0.930  0.020  1.080
 1IU  CAL  HAL   single    0.930  0.020  1.080
 1IU  CAQ  HAQ1  single    0.970  0.020  1.090
 1IU  CAQ  HAQ2  single    0.970  0.020  1.090
 1IU  CBC  HBC   single    0.970  0.020  1.090
 1IU  CAA  HAA1  single    0.970  0.020  1.090
 1IU  CAA  HAA2  single    0.970  0.020  1.090
 1IU  CAA  HAA3  single    0.970  0.020  1.090
 1IU  N    H     single    0.860  0.020  1.020
 1IU  CA   HA    single    0.970  0.020  1.090
 1IU  CB   HB1C  single    0.970  0.020  1.090
 1IU  CB   HB2C  single    0.970  0.020  1.090
 1IU  CB   HB3C  single    0.970  0.020  1.090
 1IU  NAC  HAC1  single    0.860  0.020  1.020
 1IU  NAC  HAC2  single    0.860  0.020  1.020
 1IU  OAH  HOAH  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
 1IU  CBB   NAS  NAR   106.48  3.000
 1IU  NAW   NAR  NAS   111.06  3.000
 1IU  NAT   NAW  NAR   106.33  3.000
 1IU  HAT   NAT  CBB   129.73  3.000
 1IU  HAT   NAT  NAW   120.95  3.000
 1IU  CBB   NAT  NAW   109.32  3.000
 1IU  CAP   CBB  NAT   125.98  3.000
 1IU  CAP   CBB  NAS   127.18  3.000
 1IU  NAT   CBB  NAS   106.81  3.000
 1IU  HAP2  CAP  HAP1  107.63  3.000
 1IU  HAP2  CAP  CBE   109.40  3.000
 1IU  HAP1  CAP  CBE   109.45  3.000
 1IU  HAP2  CAP  CBB   109.46  3.000
 1IU  HAP1  CAP  CBB   108.96  3.000
 1IU  CBE   CAP  CBB   111.85  3.000
 1IU  HBE   CBE  CAZ   106.26  3.000
 1IU  HBE   CBE  NAD   113.38  3.000
 1IU  CAZ   CBE  NAD   111.08  3.000
 1IU  HBE   CBE  CAP   108.19  3.000
 1IU  CAZ   CBE  CAP   106.76  3.000
 1IU  NAD   CBE  CAP   110.86  3.000
 1IU  HAD2  NAD  HAD1  106.50  3.000
 1IU  HAD2  NAD  CBE   111.56  3.000
 1IU  HAD1  NAD  CBE   110.14  3.000
 1IU  NAV   CAZ  OAG   125.01  3.000
 1IU  NAV   CAZ  CBE   113.54  3.000
 1IU  OAG   CAZ  CBE   121.44  3.000
 1IU  HAV   NAV  CBF   120.80  3.000
 1IU  HAV   NAV  CAZ   114.94  3.000
 1IU  CBF   NAV  CAZ   124.26  3.000
 1IU  HBF   CBF  PBG   106.20  3.000
 1IU  HBF   CBF  CAO   109.53  3.000
 1IU  PBG   CBF  CAO   114.18  3.000
 1IU  HBF   CBF  NAV   108.04  3.000
 1IU  PBG   CBF  NAV   107.21  3.000
 1IU  CAO   CBF  NAV   111.40  3.000
 1IU  HAO2  CAO  HAO1  106.76  3.000
 1IU  HAO2  CAO  CBA   109.92  3.000
 1IU  HAO1  CAO  CBA   110.23  3.000
 1IU  HAO2  CAO  CBF   109.11  3.000
 1IU  HAO1  CAO  CBF   109.65  3.000
 1IU  CBA   CAO  CBF   111.07  3.000
 1IU  CAN   CBA  CAM   118.66  3.000
 1IU  CAN   CBA  CAO   120.42  3.000
 1IU  CAM   CBA  CAO   120.90  3.000
 1IU  HAM   CAM  CAK   119.55  3.000
 1IU  HAM   CAM  CBA   119.69  3.000
 1IU  CAK   CAM  CBA   120.76  3.000
 1IU  HAK   CAK  CAJ   120.10  3.000
 1IU  HAK   CAK  CAM   119.79  3.000
 1IU  CAJ   CAK  CAM   120.11  3.000
 1IU  HAJ   CAJ  CAL   120.22  3.000
 1IU  HAJ   CAJ  CAK   120.19  3.000
 1IU  CAL   CAJ  CAK   119.59  3.000
 1IU  HAL   CAL  CAN   119.81  3.000
 1IU  HAL   CAL  CAJ   120.11  3.000
 1IU  CAN   CAL  CAJ   120.08  3.000
 1IU  HAN   CAN  CAL   119.62  3.000
 1IU  HAN   CAN  CBA   119.58  3.000
 1IU  CAL   CAN  CBA   120.80  3.000
 1IU  CAQ   PBG  OAH   102.09  3.000
 1IU  CAQ   PBG  OAI   115.17  3.000
 1IU  OAH   PBG  OAI   114.35  3.000
 1IU  CAQ   PBG  CBF   107.27  3.000
 1IU  OAH   PBG  CBF   104.91  3.000
 1IU  OAI   PBG  CBF   112.05  3.000
 1IU  HOAH  OAH  PBG   113.87  3.000
 1IU  HAQ2  CAQ  HAQ1  106.71  3.000
 1IU  HAQ2  CAQ  CBC   110.74  3.000
 1IU  HAQ1  CAQ  CBC   108.33  3.000
 1IU  HAQ2  CAQ  PBG   109.98  3.000
 1IU  HAQ1  CAQ  PBG   106.66  3.000
 1IU  CBC   CAQ  PBG   114.05  3.000
 1IU  HBC   CBC  CAY   109.12  3.000
 1IU  HBC   CBC  CAA   108.52  3.000
 1IU  CAY   CBC  CAA   110.98  3.000
 1IU  HBC   CBC  CAQ   108.12  3.000
 1IU  CAY   CBC  CAQ   109.91  3.000
 1IU  CAA   CBC  CAQ   110.13  3.000
 1IU  HAA3  CAA  HAA2  108.07  3.000
 1IU  HAA3  CAA  HAA1  108.18  3.000
 1IU  HAA2  CAA  HAA1  107.83  3.000
 1IU  HAA3  CAA  CBC   111.44  3.000
 1IU  HAA2  CAA  CBC   109.95  3.000
 1IU  HAA1  CAA  CBC   111.24  3.000
 1IU  N     CAY  OAF   122.27  3.000
 1IU  N     CAY  CBC   115.13  3.000
 1IU  OAF   CAY  CBC   122.60  3.000
 1IU  H     N    CA    118.07  3.000
 1IU  H     N    CAY   118.17  3.000
 1IU  CA    N    CAY   121.46  3.000
 1IU  HA    CA   C     106.10  3.000
 1IU  HA    CA   CB    108.81  3.000
 1IU  C     CA   CB    109.44  3.000
 1IU  HA    CA   N     109.71  3.000
 1IU  C     CA   N     113.12  3.000
 1IU  CB    CA   N     109.53  3.000
 1IU  HB3C  CB   HB2C  108.41  3.000
 1IU  HB3C  CB   HB1C  108.29  3.000
 1IU  HB2C  CB   HB1C  107.94  3.000
 1IU  HB3C  CB   CA    111.35  3.000
 1IU  HB2C  CB   CA    110.27  3.000
 1IU  HB1C  CB   CA    110.47  3.000
 1IU  NAC   C    O     123.85  3.000
 1IU  NAC   C    CA    116.05  3.000
 1IU  O     C    CA    120.01  3.000
 1IU  HAC2  NAC  HAC1  117.72  3.000
 1IU  HAC2  NAC  C     121.77  3.000
 1IU  HAC1  NAC  C     120.46  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
 1IU  CONST_01  NAT   NAW  NAR  NAS     0.00   0.0  0
 1IU  CONST_02  NAW   NAT  CBB  NAS     0.00   0.0  0
 1IU  CONST_03  NAT   CBB  NAS  NAR     0.00   0.0  0
 1IU  CONST_04  CBB   NAT  NAW  NAR     0.00   0.0  0
 1IU  CONST_05  CBB   NAS  NAR  NAW     0.00   0.0  0
 1IU  CONST_06  CAJ   CAK  CAM  CBA     0.00   0.0  0
 1IU  CONST_07  CAJ   CAL  CAN  CBA     0.00   0.0  0
 1IU  CONST_08  CAL   CAN  CBA  CAM     0.00   0.0  0
 1IU  CONST_09  CAL   CAJ  CAK  CAM     0.00   0.0  0
 1IU  CONST_10  CAN   CBA  CAM  CAK     0.00   0.0  0
 1IU  CONST_11  CAN   CAL  CAJ  CAK     0.00   0.0  0
 1IU  CONST_12  CAP   CBB  NAS  NAR   180.00   0.0  0
 1IU  CONST_13  CAP   CBB  NAT  NAW   180.00   0.0  0
 1IU  CONST_14  CAK   CAM  CBA  CAO   180.00   0.0  0
 1IU  CONST_15  CAL   CAN  CBA  CAO   180.00   0.0  0
 1IU  CONST_16  HAT   NAT  CBB  NAS   180.00   0.0  0
 1IU  CONST_17  HAK   CAK  CAM  CBA   180.00   0.0  0
 1IU  CONST_18  HAL   CAL  CAN  CBA   180.00   0.0  0
 1IU  CONST_19  HAN   CAN  CBA  CAM   180.00   0.0  0
 1IU  CONST_20  HAJ   CAJ  CAK  CAM   180.00   0.0  0
 1IU  CONST_21  HAM   CAM  CAK  CAJ   180.00   0.0  0
 1IU  CONST_22  CBF   NAV  CAZ  CBE   180.00   0.0  0
 1IU  CONST_23  CBF   NAV  CAZ  OAG     0.00   0.0  0
 1IU  CONST_24  CA    N    CAY  CBC   180.00   0.0  0
 1IU  CONST_25  CA    N    CAY  OAF     0.00   0.0  0
 1IU  CONST_26  HAV   NAV  CAZ  CBE     0.00   0.0  0
 1IU  CONST_27  H     N    CAY  CBC     0.00   0.0  0
 1IU  CONST_28  HAC1  NAC  C    CA    180.00   0.0  0
 1IU  CONST_29  HAC2  NAC  C    CA      0.00   0.0  0
 1IU  Var_01    CBE   CAP  CBB  NAS   -77.43  30.0  2
 1IU  Var_02    CAM   CBA  CAO  CBF    94.43  30.0  2
 1IU  Var_03    CBC   CAQ  PBG  CBF  -161.84  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
 1IU  chir_01  CBE  CAP  NAD  CAZ  negativ
 1IU  chir_02  CBF  PBG  NAV  CAO  negativ
 1IU  chir_04  CBC  CAQ  CAA  CAY  negativ
 1IU  chir_05  CA   N    CB   C    negativ
 1IU  chir_06  PBG  OAI  OAH  CAQ  both

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
 1IU  plan-1  NAS   0.020
 1IU  plan-1  NAR   0.020
 1IU  plan-1  NAW   0.020
 1IU  plan-1  NAT   0.020
 1IU  plan-1  CBB   0.020
 1IU  plan-1  CAP   0.020
 1IU  plan-1  HAT   0.020
 1IU  plan-2  CAO   0.020
 1IU  plan-2  CBA   0.020
 1IU  plan-2  CAM   0.020
 1IU  plan-2  CAK   0.020
 1IU  plan-2  CAJ   0.020
 1IU  plan-2  CAL   0.020
 1IU  plan-2  CAN   0.020
 1IU  plan-2  HAM   0.020
 1IU  plan-2  HAN   0.020
 1IU  plan-2  HAK   0.020
 1IU  plan-2  HAJ   0.020
 1IU  plan-2  HAL   0.020
 1IU  plan-3  CBE   0.020
 1IU  plan-3  CAZ   0.020
 1IU  plan-3  OAG   0.020
 1IU  plan-3  NAV   0.020
 1IU  plan-3  CBF   0.020
 1IU  plan-3  HAV   0.020
 1IU  plan-4  CBC   0.020
 1IU  plan-4  CAY   0.020
 1IU  plan-4  OAF   0.020
 1IU  plan-4  N     0.020
 1IU  plan-4  CA    0.020
 1IU  plan-4  H     0.020
 1IU  plan-5  CA    0.020
 1IU  plan-5  C     0.020
 1IU  plan-5  O     0.020
 1IU  plan-5  NAC   0.020
 1IU  plan-5  HAC1  0.020
 1IU  plan-5  HAC2  0.020

