# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 21:40:30 2020
#   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  61  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.342  -7.3710  -0.1679  -0.3951
 1IU  NAR   N  N      0  -0.149  -8.2814  -0.6844   0.4322
 1IU  NAW   N  N      0  -0.077  -7.7380  -1.1250   1.4960
 1IU  NAT   N  NR15   0  -0.470  -6.4420  -0.8930   1.3726
 1IU  CBB   C  CR5    0   0.515  -6.2093  -0.3021   0.1991
 1IU  CAP   C  CH2    0  -0.533  -4.8850   0.1195  -0.3134
 1IU  CBE   C  CH1    0  -0.234  -3.9355  -1.0728  -0.4981
 1IU  NAD   N  NH2    0  -0.775  -4.5624  -2.0579  -1.3488
 1IU  CAZ   C  C      0   0.550  -2.6205  -0.5202  -1.0538
 1IU  OAG   O  O      0  -0.500  -2.5508  -0.1405  -2.2151
 1IU  NAV   N  NH1    0  -0.623  -1.6178  -0.4546  -0.1739
 1IU  CBF   C  CH1    0  -0.312  -0.3128   0.1084  -0.4403
 1IU  CAO   C  CH2    0  -0.550  -0.0082   1.2178   0.5741
 1IU  CBA   C  CR6    0   0.169  -1.0766   2.2740   0.5790
 1IU  CAM   C  CR16   0  -0.326  -2.0911   2.2633   1.5329
 1IU  CAK   C  CR16   0  -0.242  -3.1146   3.2025   1.4990
 1IU  CAJ   C  CR16   0  -0.274  -3.1383   4.1711   0.5051
 1IU  CAL   C  CR16   0  -0.239  -2.1285   4.1960  -0.4492
 1IU  CAN   C  CR16   0  -0.302  -1.1093   3.2549  -0.4101
 1IU  PBG   P  P      0   1.197   0.9008  -1.3067  -0.4213
 1IU  OAI   O  O      0  -0.795   0.4651  -2.2787  -1.4952
 1IU  OAH   O  OP    -1  -0.814   1.0113  -1.7881   1.0121
 1IU  CAQ   C  CH2    0  -0.715   2.4824  -0.4849  -0.8890
 1IU  CBC   C  CH1    0  -0.377   3.7019  -1.4151  -0.7945
 1IU  CAA   C  CH3    0  -0.654   3.7251  -2.4825  -1.8825
 1IU  CAY   C  C      0   0.579   4.9552  -0.5609  -0.8760
 1IU  OAF   O  O      0  -0.505   5.3466  -0.0749  -1.9294
 1IU  N     N  NH1    0  -0.638   5.5867  -0.3640   0.2933
 1IU  CA    C  CH1    0  -0.194   6.7396   0.4885   0.4378
 1IU  CB    C  CH3    0  -0.649   6.3515   1.9587   0.6165
 1IU  C     C  C      0   0.518   7.5363   0.0197   1.6510
 1IU  O     O  O      0  -0.486   6.9939  -0.5365   2.5952
 1IU  NAC   N  NH2    0  -0.797   8.8397   0.3108   1.6095
 1IU  HAT   H  HNR5   0   0.447  -5.8003  -1.1576   2.1067
 1IU  HAP1  H  HCH2   0   0.285  -5.0417   0.6161  -1.2720
 1IU  HAP2  H  HCH2   0   0.296  -4.4369   0.8552   0.3596
 1IU  HBE   H  HCH1   0   0.266  -3.7536  -1.5374   0.4762
 1IU  HAD1  H  HNH2   0   0.348  -4.6431  -1.6925  -2.2906
 1IU  HAD2  H  HNH2   0   0.360  -3.9813  -2.8844  -1.4114
 1IU  HAV   H  HNH1   0   0.393  -1.7631  -0.8436   0.7451
 1IU  HBF   H  HCH1   0   0.263  -0.3385   0.5327  -1.4461
 1IU  HAO1  H  HCH2   0   0.248   0.0918   0.7744   1.5683
 1IU  HAO2  H  HCH2   0   0.258   0.9592   1.6619   0.3313
 1IU  HAM   H  HCR6   0   0.244  -2.0848   1.5110   2.3135
 1IU  HAN   H  HCR6   0   0.243  -0.3286   3.2817  -1.1620
 1IU  HAK   H  HCR6   0   0.253  -3.8940   3.1752   2.2500
 1IU  HAJ   H  HCR6   0   0.251  -3.9353   4.9026   0.4750
 1IU  HAL   H  HCR6   0   0.251  -2.1345   4.9503  -1.2256
 1IU  HAQ1  H  HCH2   0   0.245   2.4053  -0.0672  -1.8971
 1IU  HAQ2  H  HCH2   0   0.251   2.6270   0.3580  -0.2063
 1IU  HBC   H  HCH1   0   0.246   3.6732  -1.9067   0.1829
 1IU  HAA1  H  HCH3   0   0.241   2.8468  -3.1185  -1.8100
 1IU  HAA2  H  HCH3   0   0.220   3.7264  -2.0287  -2.8736
 1IU  HAA3  H  HCH3   0   0.226   4.6113  -3.1129  -1.7978
 1IU  H     H  HNH1   0   0.395   5.2042  -0.7652   1.1361
 1IU  HA    H  HCH1   0   0.273   7.3565   0.3913  -0.4581
 1IU  HB1C  H  HCH3   0   0.235   5.7265   2.0882   1.5003
 1IU  HB2C  H  HCH3   0   0.239   7.2334   2.5903   0.7210
 1IU  HB3C  H  HCH3   0   0.250   5.7939   2.3033  -0.2531
 1IU  HAC1  H  HNH2   0   0.412   9.2681   0.7254   0.7997
 1IU  HAC2  H  HNH2   0   0.406   9.4400   0.0851   2.3861

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  1.334  0.020  1.334
 1IU  NAS  CBB   aromatic  1.312  0.020  1.312
 1IU  NAR  NAW   aromatic  1.273  0.020  1.273
 1IU  NAW  NAT   aromatic  1.322  0.020  1.322
 1IU  NAT  CBB   aromatic  1.334  0.020  1.334
 1IU  CBB  CAP   single    1.481  0.020  1.481
 1IU  CAP  CBE   single    1.535  0.020  1.535
 1IU  CBE  NAD   single    1.445  0.020  1.445
 1IU  CBE  CAZ   single    1.531  0.020  1.531
 1IU  CAZ  OAG   double    1.224  0.020  1.224
 1IU  CAZ  NAV   single    1.336  0.020  1.336
 1IU  NAV  CBF   single    1.446  0.020  1.446
 1IU  CBF  CAO   single    1.534  0.020  1.534
 1IU  CAO  CBA   single    1.502  0.020  1.502
 1IU  CBA  CAM   aromatic  1.393  0.020  1.393
 1IU  CBA  CAN   aromatic  1.393  0.020  1.393
 1IU  CAM  CAK   aromatic  1.390  0.020  1.390
 1IU  CAK  CAJ   aromatic  1.388  0.020  1.388
 1IU  CAJ  CAL   aromatic  1.390  0.020  1.390
 1IU  CAL  CAN   aromatic  1.388  0.020  1.388
 1IU  PBG  CBF   single    1.864  0.020  1.864
 1IU  PBG  OAI   deloc     1.513  0.020  1.513
 1IU  PBG  OAH   deloc     1.516  0.020  1.516
 1IU  PBG  CAQ   single    1.843  0.020  1.843
 1IU  CAQ  CBC   single    1.537  0.020  1.537
 1IU  CBC  CAA   single    1.524  0.020  1.524
 1IU  CBC  CAY   single    1.519  0.020  1.519
 1IU  CAY  OAF   double    1.224  0.020  1.224
 1IU  CAY  N     single    1.344  0.020  1.344
 1IU  N    CA    single    1.441  0.020  1.441
 1IU  CA   CB    single    1.531  0.020  1.531
 1IU  CA   C     single    1.525  0.020  1.525
 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

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   106.49  3.000
 1IU  NAW   NAR  NAS   111.15  3.000
 1IU  NAT   NAW  NAR   106.24  3.000
 1IU  HAT   NAT  CBB   130.11  3.000
 1IU  HAT   NAT  NAW   120.58  3.000
 1IU  CBB   NAT  NAW   109.31  3.000
 1IU  CAP   CBB  NAT   125.89  3.000
 1IU  CAP   CBB  NAS   127.30  3.000
 1IU  NAT   CBB  NAS   106.81  3.000
 1IU  HAP2  CAP  HAP1  107.07  3.000
 1IU  HAP2  CAP  CBE   110.07  3.000
 1IU  HAP1  CAP  CBE   109.67  3.000
 1IU  HAP2  CAP  CBB   110.18  3.000
 1IU  HAP1  CAP  CBB   107.77  3.000
 1IU  CBE   CAP  CBB   111.93  3.000
 1IU  HBE   CBE  CAZ   109.48  3.000
 1IU  HBE   CBE  NAD   107.87  3.000
 1IU  CAZ   CBE  NAD   113.90  3.000
 1IU  HBE   CBE  CAP   108.98  3.000
 1IU  CAZ   CBE  CAP   107.13  3.000
 1IU  NAD   CBE  CAP   109.39  3.000
 1IU  HAD2  NAD  HAD1  106.42  3.000
 1IU  HAD2  NAD  CBE   110.12  3.000
 1IU  HAD1  NAD  CBE   109.63  3.000
 1IU  NAV   CAZ  OAG   124.55  3.000
 1IU  NAV   CAZ  CBE   115.06  3.000
 1IU  OAG   CAZ  CBE   120.36  3.000
 1IU  HAV   NAV  CBF   116.63  3.000
 1IU  HAV   NAV  CAZ   118.24  3.000
 1IU  CBF   NAV  CAZ   125.12  3.000
 1IU  HBF   CBF  PBG   108.64  3.000
 1IU  HBF   CBF  CAO   109.45  3.000
 1IU  PBG   CBF  CAO   114.39  3.000
 1IU  HBF   CBF  NAV   107.44  3.000
 1IU  PBG   CBF  NAV   106.86  3.000
 1IU  CAO   CBF  NAV   109.81  3.000
 1IU  HAO2  CAO  HAO1  106.63  3.000
 1IU  HAO2  CAO  CBA   110.17  3.000
 1IU  HAO1  CAO  CBA   110.32  3.000
 1IU  HAO2  CAO  CBF   108.85  3.000
 1IU  HAO1  CAO  CBF   109.05  3.000
 1IU  CBA   CAO  CBF   111.68  3.000
 1IU  CAN   CBA  CAM   118.33  3.000
 1IU  CAN   CBA  CAO   120.62  3.000
 1IU  CAM   CBA  CAO   120.99  3.000
 1IU  HAM   CAM  CAK   119.40  3.000
 1IU  HAM   CAM  CBA   119.63  3.000
 1IU  CAK   CAM  CBA   120.98  3.000
 1IU  HAK   CAK  CAJ   120.13  3.000
 1IU  HAK   CAK  CAM   119.76  3.000
 1IU  CAJ   CAK  CAM   120.11  3.000
 1IU  HAJ   CAJ  CAL   120.27  3.000
 1IU  HAJ   CAJ  CAK   120.27  3.000
 1IU  CAL   CAJ  CAK   119.46  3.000
 1IU  HAL   CAL  CAN   119.79  3.000
 1IU  HAL   CAL  CAJ   120.07  3.000
 1IU  CAN   CAL  CAJ   120.15  3.000
 1IU  HAN   CAN  CAL   119.50  3.000
 1IU  HAN   CAN  CBA   119.52  3.000
 1IU  CAL   CAN  CBA   120.97  3.000
 1IU  CAQ   PBG  OAH   108.61  3.000
 1IU  CAQ   PBG  OAI   110.71  3.000
 1IU  OAH   PBG  OAI   119.22  3.000
 1IU  CAQ   PBG  CBF   102.57  3.000
 1IU  OAH   PBG  CBF   107.34  3.000
 1IU  OAI   PBG  CBF   107.04  3.000
 1IU  HAQ2  CAQ  HAQ1  106.86  3.000
 1IU  HAQ2  CAQ  CBC   108.85  3.000
 1IU  HAQ1  CAQ  CBC   110.11  3.000
 1IU  HAQ2  CAQ  PBG   107.37  3.000
 1IU  HAQ1  CAQ  PBG   110.10  3.000
 1IU  CBC   CAQ  PBG   113.30  3.000
 1IU  HBC   CBC  CAY   108.79  3.000
 1IU  HBC   CBC  CAA   108.86  3.000
 1IU  CAY   CBC  CAA   110.05  3.000
 1IU  HBC   CBC  CAQ   107.83  3.000
 1IU  CAY   CBC  CAQ   108.13  3.000
 1IU  CAA   CBC  CAQ   113.08  3.000
 1IU  HAA3  CAA  HAA2  108.07  3.000
 1IU  HAA3  CAA  HAA1  108.25  3.000
 1IU  HAA2  CAA  HAA1  107.77  3.000
 1IU  HAA3  CAA  CBC   111.21  3.000
 1IU  HAA2  CAA  CBC   110.95  3.000
 1IU  HAA1  CAA  CBC   110.48  3.000
 1IU  N     CAY  OAF   122.71  3.000
 1IU  N     CAY  CBC   115.06  3.000
 1IU  OAF   CAY  CBC   122.22  3.000
 1IU  H     N    CA    117.05  3.000
 1IU  H     N    CAY   119.38  3.000
 1IU  CA    N    CAY   123.37  3.000
 1IU  HA    CA   C     109.28  3.000
 1IU  HA    CA   CB    108.93  3.000
 1IU  C     CA   CB    109.56  3.000
 1IU  HA    CA   N     108.48  3.000
 1IU  C     CA   N     108.41  3.000
 1IU  CB    CA   N     112.14  3.000
 1IU  HB3C  CB   HB2C  107.91  3.000
 1IU  HB3C  CB   HB1C  108.44  3.000
 1IU  HB2C  CB   HB1C  108.51  3.000
 1IU  HB3C  CB   CA    109.90  3.000
 1IU  HB2C  CB   CA    111.26  3.000
 1IU  HB1C  CB   CA    110.73  3.000
 1IU  NAC   C    O     123.77  3.000
 1IU  NAC   C    CA    114.70  3.000
 1IU  O     C    CA    121.49  3.000
 1IU  HAC2  NAC  HAC1  117.35  3.000
 1IU  HAC2  NAC  C     120.57  3.000
 1IU  HAC1  NAC  C     122.04  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      0.00   0.0  0
 1IU  CONST_29  HAC2  NAC  C    CA    180.00   0.0  0
 1IU  Var_01    CBE   CAP  CBB  NAS  -117.99  30.0  2
 1IU  Var_02    CAM   CBA  CAO  CBF    98.13  30.0  2
 1IU  Var_03    CBC   CAQ  PBG  CBF   173.47  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

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

