# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:35:57 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: [[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]NC(=O)[C@H](NC(=O)CCCCc1ccccc1)c2n[nH]nn2
#
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
 FJB  FJB  '[[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium'  ligand  43  23  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJB
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
 FJB  N    N  NH1   0  -0.664   1.7920  -0.5727   0.0355
 FJB  CA   C  CH1   0  -0.210   3.1286  -0.2440  -0.3569
 FJB  C    C  C     0   0.575   3.5198   1.1298   0.1973
 FJB  O    O  O     0  -0.424   3.2655   1.4986   1.3185
 FJB  CAA  C  CR16  0  -0.313  -6.2156   0.8531   0.7542
 FJB  CAJ  C  CR5   0   0.369   4.0933  -1.2394   0.1948
 FJB  CAM  C  C     0   0.595   0.7780   0.2515  -0.3028
 FJB  CAO  C  CH2   0  -0.589  -0.5903  -0.1770   0.1639
 FJB  CAP  C  CH2   0  -0.419  -1.7272   0.5162  -0.5705
 FJB  CAQ  C  CH2   0  -0.415  -3.0881   0.0367  -0.0839
 FJB  CAR  C  CH2   0  -0.508  -4.2428   0.7300  -0.8078
 FJB  CAS  C  CR6   0   0.138  -5.5812   0.2442  -0.3270
 FJB  CAT  C  CR16  0  -0.239  -7.4293   0.3758   1.2316
 FJB  CAU  C  CR16  0  -0.275  -8.0300  -0.7245   0.6332
 FJB  CAV  C  CR16  0  -0.240  -7.4078  -1.3407  -0.4451
 FJB  CAW  C  CR16  0  -0.313  -6.1944  -0.8588  -0.9184
 FJB  NAD  N  NC1   0  -0.515   4.2784   1.8598  -0.6568
 FJB  NAE  N  NT3   1  -0.586   4.7092   3.1171  -0.2474
 FJB  NAF  N  N     0  -0.048   4.9775  -2.6359   1.4969
 FJB  NAG  N  NR15  0  -0.217   5.7299  -2.4008   0.4677
 FJB  NAH  N  N     0  -0.316   3.9255  -1.8990   1.3484
 FJB  NAI  N  N     0  -0.239   5.2346  -1.5449  -0.3828
 FJB  OAN  O  O     0  -0.487   0.9969   1.2750  -0.9329
 FJB  H    H  HNH1  0   0.420   1.6233  -1.4006   0.5856
 FJB  HA   H  HCH1  0   0.336   3.2313  -0.2398  -1.4467
 FJB  HAO  H  HCH2  0   0.265  -0.6789  -1.2628   0.0682
 FJB  HAP  H  HCH2  0   0.280  -0.6540   0.0324   1.2375
 FJB  HAQ  H  HCH2  0   0.229  -1.6518   1.5976  -0.4345
 FJB  HAR  H  HCH2  0   0.229  -1.6410   0.3321  -1.6450
 FJB  HAS  H  HCH2  0   0.225  -3.1716  -1.0454  -0.2261
 FJB  HAT  H  HCH2  0   0.225  -3.1798   0.2122   0.9927
 FJB  HAU  H  HCH2  0   0.238  -4.1632   1.8103  -0.6581
 FJB  HAV  H  HCH2  0   0.239  -4.1487   0.5547  -1.8831
 FJB  HAW  H  HCR6  0   0.252  -7.9087   0.8665   2.0693
 FJB  HAX  H  HCR6  0   0.253  -8.9774  -1.0963   1.0016
 FJB  HAY  H  HCR6  0   0.252  -7.8699  -2.1962  -0.9215
 FJB  HAZ  H  HCR6  0   0.244  -5.7167  -1.3462  -1.7611
 FJB  HAD  H  HNC1  0   0.462   4.3746   1.6711  -1.6438
 FJB  HAE  H  HNT3  0   0.488   4.4871   3.2342   0.7487
 FJB  HA0  H  HNT3  0   0.499   5.7205   3.2158  -0.3608
 FJB  HAG  H  HNR5  0   0.466   6.6249  -2.8561   0.3356
 FJB  HA1  H  HNT3  0   0.496   4.2469   3.8701  -0.7634
 FJB  HAA  H  HCR6  0   0.244  -5.7553   1.7133   1.2274

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
 FJB  O    C    double    1.207  0.020  1.207
 FJB  C    CA   single    1.532  0.020  1.532
 FJB  C    NAD  single    1.356  0.020  1.356
 FJB  CA   CAJ  single    1.492  0.020  1.492
 FJB  CA   N    single    1.431  0.020  1.431
 FJB  OAN  CAM  double    1.222  0.020  1.222
 FJB  CAJ  NAI  aromatic  1.315  0.020  1.315
 FJB  CAJ  NAH  aromatic  1.339  0.020  1.339
 FJB  NAI  NAG  aromatic  1.304  0.020  1.304
 FJB  NAG  NAF  aromatic  1.296  0.020  1.296
 FJB  NAH  NAF  aromatic  1.293  0.020  1.293
 FJB  CAM  N    single    1.350  0.020  1.350
 FJB  CAM  CAO  single    1.508  0.020  1.508
 FJB  NAD  NAE  single    1.391  0.020  1.391
 FJB  CAP  CAO  single    1.521  0.020  1.521
 FJB  CAP  CAQ  single    1.523  0.020  1.523
 FJB  CAR  CAQ  single    1.529  0.020  1.529
 FJB  CAR  CAS  single    1.503  0.020  1.503
 FJB  CAA  CAS  aromatic  1.394  0.020  1.394
 FJB  CAA  CAT  aromatic  1.389  0.020  1.389
 FJB  CAS  CAW  aromatic  1.394  0.020  1.394
 FJB  CAT  CAU  aromatic  1.389  0.020  1.389
 FJB  CAW  CAV  aromatic  1.389  0.020  1.389
 FJB  CAU  CAV  aromatic  1.389  0.020  1.389
 FJB  N    H    single    0.860  0.020  1.020
 FJB  CA   HA   single    0.970  0.020  1.090
 FJB  CAA  HAA  single    0.930  0.020  1.080
 FJB  CAO  HAO  single    0.970  0.020  1.090
 FJB  CAO  HAP  single    0.970  0.020  1.090
 FJB  CAP  HAQ  single    0.970  0.020  1.090
 FJB  CAP  HAR  single    0.970  0.020  1.090
 FJB  CAQ  HAS  single    0.970  0.020  1.090
 FJB  CAQ  HAT  single    0.970  0.020  1.090
 FJB  CAR  HAU  single    0.970  0.020  1.090
 FJB  CAR  HAV  single    0.970  0.020  1.090
 FJB  CAT  HAW  single    0.930  0.020  1.080
 FJB  CAU  HAX  single    0.930  0.020  1.080
 FJB  CAV  HAY  single    0.930  0.020  1.080
 FJB  CAW  HAZ  single    0.930  0.020  1.080
 FJB  NAD  HAD  single    0.860  0.020  1.020
 FJB  NAE  HAE  single    0.890  0.020  1.040
 FJB  NAE  HA0  single    0.890  0.020  1.040
 FJB  NAG  HAG  single    0.860  0.020  1.020
 FJB  NAE  HA1  single    0.890  0.020  1.040

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
 FJB  H    N    CAM  120.82  3.000
 FJB  H    N    CA   119.63  3.000
 FJB  CAM  N    CA   119.51  3.000
 FJB  HA   CA   CAJ  108.06  3.000
 FJB  HA   CA   C    109.44  3.000
 FJB  CAJ  CA   C    107.42  3.000
 FJB  HA   CA   N    111.19  3.000
 FJB  CAJ  CA   N    110.44  3.000
 FJB  C    CA   N    110.19  3.000
 FJB  NAD  C    O    122.57  3.000
 FJB  NAD  C    CA   113.44  3.000
 FJB  O    C    CA   123.78  3.000
 FJB  HAA  CAA  CAT  119.58  3.000
 FJB  HAA  CAA  CAS  119.46  3.000
 FJB  CAT  CAA  CAS  120.95  3.000
 FJB  NAI  CAJ  NAH  111.87  3.000
 FJB  NAH  CAJ  CA   124.48  3.000
 FJB  NAI  CAJ  CA   123.62  3.000
 FJB  OAN  CAM  CAO  124.08  3.000
 FJB  CAO  CAM  N    115.51  3.000
 FJB  OAN  CAM  N    120.41  3.000
 FJB  HAP  CAO  HAO  105.72  3.000
 FJB  HAP  CAO  CAP  110.04  3.000
 FJB  HAO  CAO  CAP  110.47  3.000
 FJB  HAP  CAO  CAM  107.56  3.000
 FJB  HAO  CAO  CAM  109.19  3.000
 FJB  CAP  CAO  CAM  113.54  3.000
 FJB  HAR  CAP  HAQ  106.47  3.000
 FJB  HAR  CAP  CAQ  109.35  3.000
 FJB  HAQ  CAP  CAQ  109.49  3.000
 FJB  HAR  CAP  CAO  109.81  3.000
 FJB  HAQ  CAP  CAO  109.84  3.000
 FJB  CAQ  CAP  CAO  111.73  3.000
 FJB  HAT  CAQ  HAS  106.25  3.000
 FJB  HAT  CAQ  CAR  109.25  3.000
 FJB  HAS  CAQ  CAR  109.21  3.000
 FJB  HAT  CAQ  CAP  109.80  3.000
 FJB  HAS  CAQ  CAP  109.75  3.000
 FJB  CAR  CAQ  CAP  112.39  3.000
 FJB  HAV  CAR  HAU  106.67  3.000
 FJB  HAV  CAR  CAS  109.84  3.000
 FJB  HAU  CAR  CAS  109.90  3.000
 FJB  HAV  CAR  CAQ  109.14  3.000
 FJB  HAU  CAR  CAQ  109.15  3.000
 FJB  CAS  CAR  CAQ  111.99  3.000
 FJB  CAW  CAS  CAR  120.79  3.000
 FJB  CAW  CAS  CAA  118.34  3.000
 FJB  CAR  CAS  CAA  120.82  3.000
 FJB  HAW  CAT  CAU  120.05  3.000
 FJB  HAW  CAT  CAA  119.81  3.000
 FJB  CAU  CAT  CAA  120.14  3.000
 FJB  HAX  CAU  CAV  120.26  3.000
 FJB  HAX  CAU  CAT  120.26  3.000
 FJB  CAV  CAU  CAT  119.48  3.000
 FJB  HAY  CAV  CAW  119.81  3.000
 FJB  HAY  CAV  CAU  120.06  3.000
 FJB  CAW  CAV  CAU  120.13  3.000
 FJB  HAZ  CAW  CAV  119.59  3.000
 FJB  HAZ  CAW  CAS  119.45  3.000
 FJB  CAV  CAW  CAS  120.96  3.000
 FJB  HAD  NAD  NAE  115.30  3.000
 FJB  HAD  NAD  C    124.66  3.000
 FJB  NAE  NAD  C    118.34  3.000
 FJB  HA1  NAE  HA0  108.65  3.000
 FJB  HA1  NAE  HAE  107.91  3.000
 FJB  HA0  NAE  HAE  108.08  3.000
 FJB  HA1  NAE  NAD  112.14  3.000
 FJB  HA0  NAE  NAD  111.16  3.000
 FJB  HAE  NAE  NAD  108.76  3.000
 FJB  NAH  NAF  NAG  106.12  3.000
 FJB  HAG  NAG  NAI  123.06  3.000
 FJB  HAG  NAG  NAF  122.34  3.000
 FJB  NAI  NAG  NAF  114.60  3.000
 FJB  NAF  NAH  CAJ  106.12  3.000
 FJB  NAG  NAI  CAJ  101.28  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
 FJB  CONST_01  CAV  CAW  CAS  CAA     0.00   0.0  0
 FJB  CONST_02  CAV  CAU  CAT  CAA     0.00   0.0  0
 FJB  CONST_03  NAF  NAG  NAI  CAJ     0.00   0.0  0
 FJB  CONST_04  NAG  NAF  NAH  CAJ     0.00   0.0  0
 FJB  CONST_05  CAU  CAT  CAA  CAS     0.00   0.0  0
 FJB  CONST_06  CAU  CAV  CAW  CAS     0.00   0.0  0
 FJB  CONST_07  CAW  CAS  CAA  CAT     0.00   0.0  0
 FJB  CONST_08  CAW  CAV  CAU  CAT     0.00   0.0  0
 FJB  CONST_09  NAI  CAJ  NAH  NAF     0.00   0.0  0
 FJB  CONST_10  NAH  CAJ  NAI  NAG     0.00   0.0  0
 FJB  CONST_11  NAI  NAG  NAF  NAH     0.00   0.0  0
 FJB  CONST_12  NAG  NAI  CAJ  CA    180.00   0.0  0
 FJB  CONST_13  NAF  NAH  CAJ  CA    180.00   0.0  0
 FJB  CONST_14  CAT  CAA  CAS  CAR   180.00   0.0  0
 FJB  CONST_15  CAV  CAW  CAS  CAR   180.00   0.0  0
 FJB  CONST_16  HAZ  CAW  CAS  CAA   180.00   0.0  0
 FJB  CONST_17  HAX  CAU  CAT  CAA   180.00   0.0  0
 FJB  CONST_18  HAG  NAG  NAI  CAJ   180.00   0.0  0
 FJB  CONST_19  HAW  CAT  CAA  CAS   180.00   0.0  0
 FJB  CONST_20  HAY  CAV  CAW  CAS   180.00   0.0  0
 FJB  CONST_21  HAA  CAA  CAT  CAU   180.00   0.0  0
 FJB  CONST_22  NAE  NAD  C    CA    180.00   0.0  0
 FJB  CONST_23  OAN  CAM  N    CA      0.00   0.0  0
 FJB  CONST_24  CAO  CAM  N    CA    180.00   0.0  0
 FJB  CONST_25  NAE  NAD  C    O       0.00   0.0  0
 FJB  CONST_27  H    N    CAM  CAO     0.00   0.0  0
 FJB  Var_01    CAQ  CAR  CAS  CAA    88.75  30.0  2
 FJB  Var_02    CAS  CAR  CAQ  CAP   179.64  30.0  1
 FJB  Var_03    CAP  CAO  CAM  N    -162.47  30.0  3
 FJB  Var_04    CAQ  CAP  CAO  CAM   179.04  30.0  1
 FJB  Var_05    CAR  CAQ  CAP  CAO   179.70  30.0  3
 FJB  Var_06    HAE  NAE  NAD  C       9.00  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
 FJB  chir_01  CA  C  CAJ  N  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
 FJB  plan-1  CA   0.020
 FJB  plan-1  CAJ  0.020
 FJB  plan-1  NAF  0.020
 FJB  plan-1  NAG  0.020
 FJB  plan-1  NAH  0.020
 FJB  plan-1  NAI  0.020
 FJB  plan-1  HAG  0.020
 FJB  plan-2  CAA  0.020
 FJB  plan-2  CAR  0.020
 FJB  plan-2  CAS  0.020
 FJB  plan-2  CAT  0.020
 FJB  plan-2  CAU  0.020
 FJB  plan-2  CAV  0.020
 FJB  plan-2  CAW  0.020
 FJB  plan-2  HAW  0.020
 FJB  plan-2  HAX  0.020
 FJB  plan-2  HAY  0.020
 FJB  plan-2  HAZ  0.020
 FJB  plan-2  HAA  0.020
 FJB  plan-3  CA   0.020
 FJB  plan-3  C    0.020
 FJB  plan-3  O    0.020
 FJB  plan-3  NAD  0.020
 FJB  plan-3  NAE  0.020
 FJB  plan-3  HAD  0.020
 FJB  plan-4  N    0.020
 FJB  plan-4  CA   0.020
 FJB  plan-4  CAM  0.020
 FJB  plan-4  CAO  0.020
 FJB  plan-4  OAN  0.020
 FJB  plan-4  H    0.020

