# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:58:25 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: [[(2~{R})-2-[(4-bromophenyl)carbonylamino]-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)c1ccc(Br)cc1)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
 FHT  FHT  '[[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium'  ligand  31  20  .  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_FHT
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
 FHT  N    N   NH1   0  -0.684  -1.4173   0.4234   0.3197
 FHT  CA   C   CH1   0  -0.245  -2.8211   0.2992   0.5722
 FHT  C    C   C     0   0.591  -3.5146   1.5632   0.0706
 FHT  O    O   O     0  -0.418  -2.9480   2.4627  -0.5044
 FHT  CAA  C   C     0   0.570  -0.5554  -0.4725   0.8403
 FHT  CAF  C   CR5   0   0.389  -3.4085  -0.9036  -0.0985
 FHT  CAN  C   CR6   0  -0.029   0.8890  -0.2607   0.5369
 FHT  CAO  C   CR16  0  -0.258   1.8253  -0.8406   1.3887
 FHT  CAP  C   CR16  0  -0.214   3.1825  -0.6834   1.1641
 FHT  CAQ  C   CR6   0  -0.111   3.6036   0.0483   0.0623
 FHT  CAR  C   CR16  0  -0.210   2.6895   0.6194  -0.8107
 FHT  CAS  C   CR16  0  -0.286   1.3340   0.4634  -0.5657
 FHT  NAB  N   N     0  -0.051  -3.8269  -2.3458  -1.5707
 FHT  NAC  N   NR15  0  -0.215  -4.5385  -2.5359  -0.5035
 FHT  NAD  N   N     0  -0.308  -3.0990  -1.3026  -1.3393
 FHT  NAE  N   N     0  -0.248  -4.3224  -1.6724   0.4507
 FHT  NAJ  N   NC1   0  -0.519  -4.8460   1.5824   0.3155
 FHT  NAK  N   NT3   1  -0.584  -5.5733   2.7103  -0.0449
 FHT  OAM  O   O     0  -0.467  -0.9389  -1.4030   1.5306
 FHT  BR   BR  BR    0  -0.026   5.4474   0.2645  -0.2563
 FHT  H    H   HNH1  0   0.425  -1.0955   1.2496  -0.1613
 FHT  HA   H   HCH1  0   0.355  -3.0219   0.2164   1.6471
 FHT  HAO  H   HCR6  0   0.275   1.4975  -1.4132   2.2456
 FHT  HAP  H   HCR6  0   0.288   3.8944  -1.1301   1.8447
 FHT  HAR  H   HCR6  0   0.290   3.0156   1.1771  -1.6778
 FHT  HAS  H   HCR6  0   0.272   0.6404   0.9022  -1.2714
 FHT  HAC  H   HNR5  0   0.465  -5.1938  -3.3029  -0.4171
 FHT  HAJ  H   HNC1  0   0.463  -5.3381   0.9212   0.9002
 FHT  HAU  H   HNT3  0   0.499  -5.8902   3.2380   0.7732
 FHT  HAT  H   HNT3  0   0.491  -4.9791   3.3303  -0.6081
 FHT  H1   H   HNT3  0   0.502  -6.3881   2.4591  -0.6099

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
 FHT  N    CA   single    1.432  0.020  1.432
 FHT  N    CAA  single    1.348  0.020  1.348
 FHT  CA   C    single    1.526  0.020  1.526
 FHT  CA   CAF  single    1.497  0.020  1.497
 FHT  C    O    double    1.209  0.020  1.209
 FHT  C    NAJ  single    1.354  0.020  1.354
 FHT  CAA  CAN  single    1.491  0.020  1.491
 FHT  CAA  OAM  double    1.220  0.020  1.220
 FHT  CAF  NAD  aromatic  1.340  0.020  1.340
 FHT  CAF  NAE  aromatic  1.315  0.020  1.315
 FHT  CAN  CAO  aromatic  1.392  0.020  1.392
 FHT  CAN  CAS  aromatic  1.392  0.020  1.392
 FHT  CAO  CAP  aromatic  1.385  0.020  1.385
 FHT  CAP  CAQ  aromatic  1.388  0.020  1.388
 FHT  CAQ  CAR  aromatic  1.387  0.020  1.387
 FHT  CAQ  BR   single    1.884  0.020  1.884
 FHT  CAR  CAS  aromatic  1.386  0.020  1.386
 FHT  NAB  NAC  aromatic  1.297  0.020  1.297
 FHT  NAB  NAD  aromatic  1.293  0.020  1.293
 FHT  NAC  NAE  aromatic  1.305  0.020  1.305
 FHT  NAJ  NAK  single    1.390  0.020  1.390
 FHT  N    H    single    0.860  0.020  1.020
 FHT  CA   HA   single    0.970  0.020  1.090
 FHT  CAO  HAO  single    0.930  0.020  1.080
 FHT  CAP  HAP  single    0.930  0.020  1.080
 FHT  CAR  HAR  single    0.930  0.020  1.080
 FHT  CAS  HAS  single    0.930  0.020  1.080
 FHT  NAC  HAC  single    0.860  0.020  1.020
 FHT  NAJ  HAJ  single    0.860  0.020  1.020
 FHT  NAK  HAU  single    0.890  0.020  1.040
 FHT  NAK  HAT  single    0.890  0.020  1.040
 FHT  NAK  H1   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
 FHT  H    N    CAA  121.64  3.000
 FHT  H    N    CA   117.90  3.000
 FHT  CAA  N    CA   120.08  3.000
 FHT  HA   CA   CAF  107.86  3.000
 FHT  HA   CA   C    107.54  3.000
 FHT  CAF  CA   C    109.86  3.000
 FHT  HA   CA   N    111.04  3.000
 FHT  CAF  CA   N    112.05  3.000
 FHT  C    CA   N    108.40  3.000
 FHT  NAJ  C    O    122.44  3.000
 FHT  NAJ  C    CA   113.52  3.000
 FHT  O    C    CA   124.03  3.000
 FHT  OAM  CAA  CAN  121.86  3.000
 FHT  OAM  CAA  N    121.62  3.000
 FHT  CAN  CAA  N    116.52  3.000
 FHT  NAE  CAF  NAD  111.92  3.000
 FHT  NAE  CAF  CA   123.74  3.000
 FHT  NAD  CAF  CA   124.31  3.000
 FHT  CAS  CAN  CAO  119.09  3.000
 FHT  CAS  CAN  CAA  123.01  3.000
 FHT  CAO  CAN  CAA  117.89  3.000
 FHT  HAO  CAO  CAP  119.06  3.000
 FHT  HAO  CAO  CAN  120.09  3.000
 FHT  CAP  CAO  CAN  120.84  3.000
 FHT  HAP  CAP  CAQ  121.17  3.000
 FHT  HAP  CAP  CAO  119.76  3.000
 FHT  CAQ  CAP  CAO  119.07  3.000
 FHT  BR   CAQ  CAR  119.43  3.000
 FHT  BR   CAQ  CAP  119.45  3.000
 FHT  CAR  CAQ  CAP  121.12  3.000
 FHT  HAR  CAR  CAS  119.64  3.000
 FHT  HAR  CAR  CAQ  121.22  3.000
 FHT  CAS  CAR  CAQ  119.13  3.000
 FHT  HAS  CAS  CAR  117.76  3.000
 FHT  HAS  CAS  CAN  121.49  3.000
 FHT  CAR  CAS  CAN  120.73  3.000
 FHT  NAD  NAB  NAC  106.25  3.000
 FHT  HAC  NAC  NAE  123.09  3.000
 FHT  HAC  NAC  NAB  122.44  3.000
 FHT  NAE  NAC  NAB  114.45  3.000
 FHT  NAB  NAD  CAF  106.02  3.000
 FHT  NAC  NAE  CAF  101.34  3.000
 FHT  HAJ  NAJ  NAK  115.23  3.000
 FHT  HAJ  NAJ  C    125.04  3.000
 FHT  NAK  NAJ  C    118.64  3.000
 FHT  H1   NAK  HAT  107.84  3.000
 FHT  H1   NAK  HAU  108.75  3.000
 FHT  HAT  NAK  HAU  107.83  3.000
 FHT  H1   NAK  NAJ  111.15  3.000
 FHT  HAT  NAK  NAJ  109.23  3.000
 FHT  HAU  NAK  NAJ  111.90  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
 FHT  CONST_01  NAC  NAB  NAD  CAF     0.00   0.0  0
 FHT  CONST_02  NAB  NAC  NAE  CAF     0.00   0.0  0
 FHT  CONST_03  CAQ  CAP  CAO  CAN     0.00   0.0  0
 FHT  CONST_04  CAQ  CAR  CAS  CAN     0.00   0.0  0
 FHT  CONST_05  CAR  CAS  CAN  CAO     0.00   0.0  0
 FHT  CONST_06  CAR  CAQ  CAP  CAO     0.00   0.0  0
 FHT  CONST_07  CAS  CAN  CAO  CAP     0.00   0.0  0
 FHT  CONST_08  CAS  CAR  CAQ  CAP     0.00   0.0  0
 FHT  CONST_09  NAE  CAF  NAD  NAB     0.00   0.0  0
 FHT  CONST_10  NAD  CAF  NAE  NAC     0.00   0.0  0
 FHT  CONST_11  NAE  NAC  NAB  NAD     0.00   0.0  0
 FHT  CONST_12  NAB  NAD  CAF  CA    180.00   0.0  0
 FHT  CONST_13  NAC  NAE  CAF  CA    180.00   0.0  0
 FHT  CONST_14  CAP  CAO  CAN  CAA   180.00   0.0  0
 FHT  CONST_15  CAR  CAS  CAN  CAA   180.00   0.0  0
 FHT  CONST_16  BR   CAQ  CAP  CAO   180.00   0.0  0
 FHT  CONST_17  BR   CAQ  CAR  CAS   180.00   0.0  0
 FHT  CONST_18  HAC  NAC  NAE  CAF   180.00   0.0  0
 FHT  CONST_19  HAP  CAP  CAO  CAN   180.00   0.0  0
 FHT  CONST_20  HAR  CAR  CAS  CAN   180.00   0.0  0
 FHT  CONST_21  HAS  CAS  CAN  CAO   180.00   0.0  0
 FHT  CONST_22  HAO  CAO  CAP  CAQ   180.00   0.0  0
 FHT  CONST_23  CAN  CAA  N    CA    180.00   0.0  0
 FHT  CONST_24  H    N    CAA  CAN     0.00   0.0  0
 FHT  CONST_25  OAM  CAA  N    CA      0.00   0.0  0
 FHT  CONST_26  NAK  NAJ  C    CA    180.00   0.0  0
 FHT  CONST_27  NAK  NAJ  C    O       0.00   0.0  0
 FHT  CONST_28  HAJ  NAJ  C    CA      0.00   0.0  0
 FHT  Var_01    CAO  CAN  CAA  N     158.22  30.0  2
 FHT  Var_02    HAU  NAK  NAJ  C    -109.92  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
 FHT  chir_01  CA  N  C  CAF  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
 FHT  plan-1  CA   0.020
 FHT  plan-1  CAF  0.020
 FHT  plan-1  NAB  0.020
 FHT  plan-1  NAC  0.020
 FHT  plan-1  NAD  0.020
 FHT  plan-1  NAE  0.020
 FHT  plan-1  HAC  0.020
 FHT  plan-2  CAA  0.020
 FHT  plan-2  CAN  0.020
 FHT  plan-2  CAO  0.020
 FHT  plan-2  CAP  0.020
 FHT  plan-2  CAQ  0.020
 FHT  plan-2  CAR  0.020
 FHT  plan-2  CAS  0.020
 FHT  plan-2  BR   0.020
 FHT  plan-2  HAO  0.020
 FHT  plan-2  HAP  0.020
 FHT  plan-2  HAR  0.020
 FHT  plan-2  HAS  0.020
 FHT  plan-3  CA   0.020
 FHT  plan-3  C    0.020
 FHT  plan-3  O    0.020
 FHT  plan-3  NAJ  0.020
 FHT  plan-3  NAK  0.020
 FHT  plan-3  HAJ  0.020
 FHT  plan-4  N    0.020
 FHT  plan-4  CA   0.020
 FHT  plan-4  CAA  0.020
 FHT  plan-4  CAN  0.020
 FHT  plan-4  OAM  0.020
 FHT  plan-4  H    0.020

