# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:06:11 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(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
 37B  37B  '(2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid'  ligand  49  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 GRAND
;

data_comp_37B
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
 37B  CAO   C  CH1   0  -0.351   2.3520   0.4136  -0.0866
 37B  CAP   C  C     0   0.569   2.4123  -0.6842   0.9538
 37B  OAY   O  OH1   0  -0.584   2.6988  -1.8674   0.4350
 37B  OAX   O  O     0  -0.448   2.2867  -0.4869   2.1373
 37B  CAE   C  CH2   0  -0.749   1.1292   1.3057   0.1256
 37B  PAD   P  P     0   1.240  -0.4241   0.4055  -0.1721
 37B  OAF   O  OH1   0  -0.760  -0.5862   0.3489  -1.7860
 37B  OAG   O  O     0  -0.708  -0.4015  -0.9872   0.3686
 37B  CAB   C  CH1   0  -0.346  -1.7773   1.4917   0.4440
 37B  NAC   N  NH2   0  -0.790  -1.5930   2.8862   0.0791
 37B  CAA   C  CH2   0  -0.426  -3.1649   1.0346  -0.0079
 37B  CAH   C  CH2   0  -0.527  -3.5970  -0.3525   0.4719
 37B  CAI   C  CR6   0   0.140  -5.0338  -0.6163   0.1146
 37B  CAJ   C  CR16  0  -0.308  -6.0659  -0.1834   0.9453
 37B  CAK   C  CR16  0  -0.240  -7.3945  -0.3911   0.6002
 37B  CAL   C  CR16  0  -0.274  -7.7126  -1.0351  -0.5892
 37B  CAM   C  CR16  0  -0.240  -6.6933  -1.4707  -1.4256
 37B  CAN   C  CR16  0  -0.314  -5.3657  -1.2622  -1.0741
 37B  CAQ   C  CH2   0  -0.499   3.6345   1.2637   0.0228
 37B  CAR   C  CR6   0   0.122   4.8930   0.4594  -0.1448
 37B  CAS   C  CR16  0  -0.308   5.3129   0.0570  -1.4111
 37B  CAT   C  CR16  0  -0.239   6.4594  -0.7080  -1.5693
 37B  CAU   C  CR16  0  -0.271   7.2053  -1.0848  -0.4588
 37B  CAV   C  CR16  0  -0.240   6.7965  -0.6893   0.8072
 37B  CAW   C  CR16  0  -0.305   5.6476   0.0767   0.9604
 37B  HAO1  H  HCH1  0   0.282   2.3212  -0.0309  -1.0843
 37B  HAY1  H  HOH1  0   0.477   2.7832  -2.5263   1.1407
 37B  HAE1  H  HCH2  0   0.292   1.1178   1.6970   1.1465
 37B  HAE2  H  HCH2  0   0.297   1.1882   2.1683  -0.5416
 37B  HAF1  H  HOH1  0   0.486  -0.3844   1.1629  -2.2634
 37B  HAB1  H  HCH1  0   0.278  -1.7244   1.4208   1.5359
 37B  HAC2  H  HNH2  0   0.370  -0.7413   3.2759   0.4595
 37B  HAC1  H  HNH2  0   0.352  -1.5763   3.0191  -0.9242
 37B  HAA2  H  HCH2  0   0.253  -3.8692   1.7776   0.3752
 37B  HAA1  H  HCH2  0   0.237  -3.2322   1.0832  -1.0992
 37B  HAH1  H  HCH2  0   0.253  -2.9655  -1.1256   0.0339
 37B  HAH2  H  HCH2  0   0.242  -3.4672  -0.4169   1.5556
 37B  HAJ1  H  HCR6  0   0.246  -5.8239   0.3195   1.8751
 37B  HAK1  H  HCR6  0   0.252  -8.1822  -0.0528   1.2615
 37B  HAL1  H  HCR6  0   0.253  -8.7474  -1.1981  -0.8613
 37B  HAM1  H  HCR6  0   0.252  -6.9319  -1.9767  -2.3525
 37B  HAN1  H  HCR6  0   0.245  -4.5759  -1.6092  -1.7308
 37B  HAQ2  H  HCH2  0   0.270   3.5801   2.0376  -0.7461
 37B  HAQ1  H  HCH2  0   0.259   3.6402   1.7770   0.9874
 37B  HAS1  H  HCR6  0   0.247   4.7398   0.3495  -2.2839
 37B  HAT1  H  HCR6  0   0.254   6.7748  -1.0059  -2.5610
 37B  HAU1  H  HCR6  0   0.254   8.1014  -1.6794  -0.5814
 37B  HAV1  H  HCR6  0   0.254   7.3734  -0.9733   1.6782
 37B  HAW1  H  HCR6  0   0.249   5.3353   0.3824   1.9520

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
 37B  OAF  PAD   single    1.623  0.020  1.623
 37B  CAQ  CAR   single    1.503  0.020  1.503
 37B  CAQ  CAO   single    1.543  0.020  1.543
 37B  CAE  PAD   single    1.820  0.020  1.820
 37B  CAE  CAO   single    1.528  0.020  1.528
 37B  CAW  CAV   aromatic  1.389  0.020  1.389
 37B  CAW  CAR   aromatic  1.392  0.020  1.392
 37B  CAB  PAD   single    1.841  0.020  1.841
 37B  CAB  NAC   single    1.453  0.020  1.453
 37B  CAB  CAA   single    1.529  0.020  1.529
 37B  PAD  OAG   double    1.494  0.020  1.494
 37B  CAJ  CAK   aromatic  1.388  0.020  1.388
 37B  CAJ  CAI   aromatic  1.394  0.020  1.394
 37B  CAK  CAL   aromatic  1.389  0.020  1.389
 37B  CAV  CAU   aromatic  1.388  0.020  1.388
 37B  CAR  CAS   aromatic  1.393  0.020  1.393
 37B  CAO  CAP   single    1.514  0.020  1.514
 37B  CAH  CAA   single    1.530  0.020  1.530
 37B  CAH  CAI   single    1.504  0.020  1.504
 37B  CAI  CAN   aromatic  1.393  0.020  1.393
 37B  OAY  CAP   single    1.323  0.020  1.323
 37B  CAP  OAX   double    1.206  0.020  1.206
 37B  CAL  CAM   aromatic  1.389  0.020  1.389
 37B  CAU  CAT   aromatic  1.390  0.020  1.390
 37B  CAS  CAT   aromatic  1.387  0.020  1.387
 37B  CAN  CAM   aromatic  1.389  0.020  1.389
 37B  CAO  HAO1  single    0.970  0.020  1.090
 37B  OAY  HAY1  single    0.850  0.020  0.980
 37B  CAE  HAE1  single    0.970  0.020  1.090
 37B  CAE  HAE2  single    0.970  0.020  1.090
 37B  OAF  HAF1  single    0.850  0.020  0.980
 37B  CAB  HAB1  single    0.970  0.020  1.090
 37B  NAC  HAC2  single    0.890  0.020  1.040
 37B  NAC  HAC1  single    0.890  0.020  1.040
 37B  CAA  HAA2  single    0.970  0.020  1.090
 37B  CAA  HAA1  single    0.970  0.020  1.090
 37B  CAH  HAH1  single    0.970  0.020  1.090
 37B  CAH  HAH2  single    0.970  0.020  1.090
 37B  CAJ  HAJ1  single    0.930  0.020  1.080
 37B  CAK  HAK1  single    0.930  0.020  1.080
 37B  CAL  HAL1  single    0.930  0.020  1.080
 37B  CAM  HAM1  single    0.930  0.020  1.080
 37B  CAN  HAN1  single    0.930  0.020  1.080
 37B  CAQ  HAQ2  single    0.970  0.020  1.090
 37B  CAQ  HAQ1  single    0.970  0.020  1.090
 37B  CAS  HAS1  single    0.930  0.020  1.080
 37B  CAT  HAT1  single    0.930  0.020  1.080
 37B  CAU  HAU1  single    0.930  0.020  1.080
 37B  CAV  HAV1  single    0.930  0.020  1.080
 37B  CAW  HAW1  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
 37B  HAO1  CAO  CAQ   108.20  3.000
 37B  HAO1  CAO  CAE   109.98  3.000
 37B  CAQ   CAO  CAE   109.49  3.000
 37B  HAO1  CAO  CAP   109.49  3.000
 37B  CAE   CAO  CAP   111.09  3.000
 37B  CAQ   CAO  CAP   108.53  3.000
 37B  OAX   CAP  OAY   123.60  3.000
 37B  OAX   CAP  CAO   123.47  3.000
 37B  OAY   CAP  CAO   112.81  3.000
 37B  HAY1  OAY  CAP   109.95  3.000
 37B  HAE2  CAE  HAE1  106.76  3.000
 37B  HAE2  CAE  PAD   109.69  3.000
 37B  HAE1  CAE  PAD   108.72  3.000
 37B  HAE2  CAE  CAO   109.45  3.000
 37B  HAE1  CAE  CAO   110.29  3.000
 37B  PAD   CAE  CAO   111.81  3.000
 37B  CAB   PAD  OAG   116.10  3.000
 37B  OAG   PAD  OAF   109.20  3.000
 37B  CAB   PAD  OAF   106.25  3.000
 37B  OAG   PAD  CAE   112.89  3.000
 37B  CAB   PAD  CAE   106.30  3.000
 37B  OAF   PAD  CAE   105.38  3.000
 37B  HAF1  OAF  PAD   116.21  3.000
 37B  HAB1  CAB  CAA   108.60  3.000
 37B  HAB1  CAB  NAC   107.83  3.000
 37B  CAA   CAB  NAC   109.13  3.000
 37B  HAB1  CAB  PAD   105.06  3.000
 37B  CAA   CAB  PAD   113.06  3.000
 37B  NAC   CAB  PAD   112.88  3.000
 37B  HAC1  NAC  HAC2  107.97  3.000
 37B  HAC1  NAC  CAB   112.15  3.000
 37B  HAC2  NAC  CAB   112.47  3.000
 37B  HAA1  CAA  HAA2  106.24  3.000
 37B  HAA1  CAA  CAH   109.61  3.000
 37B  HAA2  CAA  CAH   108.93  3.000
 37B  HAA1  CAA  CAB   109.70  3.000
 37B  HAA2  CAA  CAB   106.14  3.000
 37B  CAH   CAA  CAB   115.76  3.000
 37B  HAH2  CAH  HAH1  106.72  3.000
 37B  HAH2  CAH  CAI   109.79  3.000
 37B  HAH1  CAH  CAI   109.49  3.000
 37B  HAH2  CAH  CAA   109.31  3.000
 37B  HAH1  CAH  CAA   110.69  3.000
 37B  CAI   CAH  CAA   110.75  3.000
 37B  CAN   CAI  CAJ   118.44  3.000
 37B  CAN   CAI  CAH   120.78  3.000
 37B  CAJ   CAI  CAH   120.76  3.000
 37B  HAJ1  CAJ  CAK   119.74  3.000
 37B  HAJ1  CAJ  CAI   119.32  3.000
 37B  CAK   CAJ  CAI   120.93  3.000
 37B  HAK1  CAK  CAL   120.07  3.000
 37B  HAK1  CAK  CAJ   119.85  3.000
 37B  CAL   CAK  CAJ   120.08  3.000
 37B  HAL1  CAL  CAM   120.21  3.000
 37B  HAL1  CAL  CAK   120.26  3.000
 37B  CAM   CAL  CAK   119.53  3.000
 37B  HAM1  CAM  CAN   119.84  3.000
 37B  HAM1  CAM  CAL   120.03  3.000
 37B  CAN   CAM  CAL   120.13  3.000
 37B  HAN1  CAN  CAM   119.66  3.000
 37B  HAN1  CAN  CAI   119.46  3.000
 37B  CAM   CAN  CAI   120.88  3.000
 37B  HAQ1  CAQ  HAQ2  106.79  3.000
 37B  HAQ1  CAQ  CAR   110.21  3.000
 37B  HAQ2  CAQ  CAR   110.02  3.000
 37B  HAQ1  CAQ  CAO   109.02  3.000
 37B  HAQ2  CAQ  CAO   107.41  3.000
 37B  CAR   CAQ  CAO   113.17  3.000
 37B  CAW   CAR  CAS   118.61  3.000
 37B  CAS   CAR  CAQ   120.54  3.000
 37B  CAW   CAR  CAQ   120.83  3.000
 37B  HAS1  CAS  CAT   119.59  3.000
 37B  HAS1  CAS  CAR   119.62  3.000
 37B  CAT   CAS  CAR   120.79  3.000
 37B  HAT1  CAT  CAU   120.07  3.000
 37B  HAT1  CAT  CAS   119.80  3.000
 37B  CAU   CAT  CAS   120.12  3.000
 37B  HAU1  CAU  CAV   120.25  3.000
 37B  HAU1  CAU  CAT   120.18  3.000
 37B  CAV   CAU  CAT   119.57  3.000
 37B  HAV1  CAV  CAW   119.78  3.000
 37B  HAV1  CAV  CAU   120.14  3.000
 37B  CAW   CAV  CAU   120.09  3.000
 37B  HAW1  CAW  CAV   119.66  3.000
 37B  HAW1  CAW  CAR   119.52  3.000
 37B  CAV   CAW  CAR   120.82  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
 37B  CONST_01  CAL   CAK  CAJ  CAI     0.00   0.0  0
 37B  CONST_02  CAL   CAM  CAN  CAI     0.00   0.0  0
 37B  CONST_03  CAM   CAL  CAK  CAJ     0.00   0.0  0
 37B  CONST_04  CAM   CAN  CAI  CAJ     0.00   0.0  0
 37B  CONST_05  CAN   CAI  CAJ  CAK     0.00   0.0  0
 37B  CONST_06  CAN   CAM  CAL  CAK     0.00   0.0  0
 37B  CONST_07  CAU   CAV  CAW  CAR     0.00   0.0  0
 37B  CONST_08  CAU   CAT  CAS  CAR     0.00   0.0  0
 37B  CONST_09  CAV   CAW  CAR  CAS     0.00   0.0  0
 37B  CONST_10  CAV   CAU  CAT  CAS     0.00   0.0  0
 37B  CONST_11  CAW   CAV  CAU  CAT     0.00   0.0  0
 37B  CONST_12  CAW   CAR  CAS  CAT     0.00   0.0  0
 37B  CONST_13  CAK   CAJ  CAI  CAH   180.00   0.0  0
 37B  CONST_14  CAM   CAN  CAI  CAH   180.00   0.0  0
 37B  CONST_15  CAV   CAW  CAR  CAQ   180.00   0.0  0
 37B  CONST_16  CAT   CAS  CAR  CAQ   180.00   0.0  0
 37B  CONST_17  HAK1  CAK  CAJ  CAI   180.00   0.0  0
 37B  CONST_18  HAM1  CAM  CAN  CAI   180.00   0.0  0
 37B  CONST_19  HAL1  CAL  CAK  CAJ   180.00   0.0  0
 37B  CONST_20  HAN1  CAN  CAI  CAJ   180.00   0.0  0
 37B  CONST_21  HAJ1  CAJ  CAK  CAL   180.00   0.0  0
 37B  CONST_22  HAV1  CAV  CAW  CAR   180.00   0.0  0
 37B  CONST_23  HAT1  CAT  CAS  CAR   180.00   0.0  0
 37B  CONST_24  HAW1  CAW  CAR  CAS   180.00   0.0  0
 37B  CONST_25  HAU1  CAU  CAT  CAS   180.00   0.0  0
 37B  CONST_26  HAS1  CAS  CAT  CAU   180.00   0.0  0
 37B  CONST_27  HAY1  OAY  CAP  CAO   180.00   0.0  0
 37B  Var_01    CAW   CAR  CAQ  CAO  -101.24  30.0  2
 37B  Var_02    CAJ   CAI  CAH  CAA   -85.23  30.0  2
 37B  Var_03    CAI   CAH  CAA  CAB   172.80  30.0  1
 37B  Var_04    OAF   PAD  CAE  CAO   -78.60  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
 37B  chir_01  CAO  CAQ  CAE  CAP  positiv
 37B  chir_03  CAB  PAD  NAC  CAA  negativ
 37B  chir_04  PAD  CAE  CAB  OAG  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
 37B  plan-1  CAH   0.020
 37B  plan-1  CAI   0.020
 37B  plan-1  CAJ   0.020
 37B  plan-1  CAK   0.020
 37B  plan-1  CAL   0.020
 37B  plan-1  CAM   0.020
 37B  plan-1  CAN   0.020
 37B  plan-1  HAJ1  0.020
 37B  plan-1  HAK1  0.020
 37B  plan-1  HAL1  0.020
 37B  plan-1  HAM1  0.020
 37B  plan-1  HAN1  0.020
 37B  plan-2  CAQ   0.020
 37B  plan-2  CAR   0.020
 37B  plan-2  CAS   0.020
 37B  plan-2  CAT   0.020
 37B  plan-2  CAU   0.020
 37B  plan-2  CAV   0.020
 37B  plan-2  CAW   0.020
 37B  plan-2  HAS1  0.020
 37B  plan-2  HAT1  0.020
 37B  plan-2  HAU1  0.020
 37B  plan-2  HAV1  0.020
 37B  plan-2  HAW1  0.020
 37B  plan-3  CAO   0.020
 37B  plan-3  CAP   0.020
 37B  plan-3  OAY   0.020
 37B  plan-3  OAX   0.020
 37B  plan-3  HAY1  0.020

