# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:54:21 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: (2~{R})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)[C@H](Cc1ccccc1)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
 FHW  FHW  (2~{R})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide  ligand  29  17  .  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_FHW
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
 FHW  CAA  C  CR6   0   0.127  -1.4953  -0.9690  -0.5633
 FHW  CAB  C  CR16  0  -0.300  -2.3264   0.0154  -1.0916
 FHW  CAC  C  CR16  0  -0.240  -3.6575   0.1037  -0.7038
 FHW  CAD  C  CR16  0  -0.270  -4.1755  -0.7932   0.2205
 FHW  CAE  C  CR16  0  -0.239  -3.3553  -1.7806   0.7525
 FHW  CAF  C  CR16  0  -0.311  -2.0263  -1.8654   0.3625
 FHW  CAK  C  CR5   0   0.423   0.5680   1.0454   0.2846
 FHW  CAL  C  CH1   0  -0.485   0.8674  -0.4009   0.1094
 FHW  CAM  C  C     0   0.565   2.3242  -0.5954  -0.3050
 FHW  CAQ  C  CH2   0  -0.499  -0.0453  -1.0487  -0.9511
 FHW  NAG  N  NR15  0  -0.226   0.1383   2.8510   1.1196
 FHW  NAH  N  N     0  -0.064   0.1767   3.0737  -0.1578
 FHW  NAI  N  N     0  -0.255   0.3703   1.6114   1.4581
 FHW  NAJ  N  N     0  -0.320   0.4493   1.9385  -0.7123
 FHW  NAP  N  NH2   0  -0.637   4.2701  -1.8793   0.1404
 FHW  OAN  O  O     0  -0.467   2.8109   0.0199  -1.2349
 FHW  H1   H  HCR6  0   0.249  -1.9281   0.7189  -1.8127
 FHW  H2   H  HCR6  0   0.254  -4.2901   0.8734  -1.1271
 FHW  H3   H  HCR6  0   0.255  -5.2126  -0.7258   0.5226
 FHW  H4   H  HCR6  0   0.255  -3.7527  -2.4874   1.4699
 FHW  H5   H  HCR6  0   0.248  -1.3946  -2.6415   0.7803
 FHW  H6   H  HCH1  0   0.299   0.6790  -0.8850   1.0710
 FHW  H7   H  HCH2  0   0.272   0.2537  -2.0936  -1.0631
 FHW  H8   H  HCH2  0   0.268   0.1194  -0.5656  -1.9150
 FHW  H9   H  HNR5  0   0.457  -0.0653   3.5793   1.7915
 FHW  H10  H  HNH1  0   0.407   2.4903  -1.9596   1.2007
 FHW  H11  H  HNH2  0   0.374   4.8492  -1.6937   0.9489
 FHW  H12  H  HNH2  0   0.374   4.3054  -2.8739  -0.0410
 FHW  NAO  N  NH1   0  -0.512   2.9663  -1.5199   0.4263

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
 FHW  OAN  CAM  double    1.217  0.020  1.217
 FHW  CAF  CAE  aromatic  1.388  0.020  1.388
 FHW  CAF  CAA  aromatic  1.394  0.020  1.394
 FHW  CAE  CAD  aromatic  1.390  0.020  1.390
 FHW  CAQ  CAA  single    1.503  0.020  1.503
 FHW  CAQ  CAL  single    1.542  0.020  1.542
 FHW  CAA  CAB  aromatic  1.392  0.020  1.392
 FHW  CAM  CAL  single    1.527  0.020  1.527
 FHW  CAM  NAO  single    1.342  0.020  1.342
 FHW  NAJ  NAH  aromatic  1.292  0.020  1.292
 FHW  NAJ  CAK  aromatic  1.344  0.020  1.344
 FHW  NAH  NAG  aromatic  1.297  0.020  1.297
 FHW  CAK  CAL  single    1.487  0.020  1.487
 FHW  CAK  NAI  aromatic  1.318  0.020  1.318
 FHW  NAG  NAI  aromatic  1.306  0.020  1.306
 FHW  CAD  CAC  aromatic  1.388  0.020  1.388
 FHW  NAP  NAO  single    1.382  0.020  1.382
 FHW  CAB  CAC  aromatic  1.389  0.020  1.389
 FHW  CAB  H1   single    0.930  0.020  1.080
 FHW  CAC  H2   single    0.930  0.020  1.080
 FHW  CAD  H3   single    0.930  0.020  1.080
 FHW  CAE  H4   single    0.930  0.020  1.080
 FHW  CAF  H5   single    0.930  0.020  1.080
 FHW  CAL  H6   single    0.970  0.020  1.090
 FHW  CAQ  H7   single    0.970  0.020  1.090
 FHW  CAQ  H8   single    0.970  0.020  1.090
 FHW  NAG  H9   single    0.860  0.020  1.020
 FHW  NAO  H10  single    0.860  0.020  1.020
 FHW  NAP  H11  single    0.890  0.020  1.040
 FHW  NAP  H12  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
 FHW  CAQ  CAA  CAF  120.32  3.000
 FHW  CAQ  CAA  CAB  121.02  3.000
 FHW  CAF  CAA  CAB  118.64  3.000
 FHW  H1   CAB  CAC  119.79  3.000
 FHW  H1   CAB  CAA  119.49  3.000
 FHW  CAC  CAB  CAA  120.73  3.000
 FHW  H2   CAC  CAD  120.11  3.000
 FHW  H2   CAC  CAB  119.74  3.000
 FHW  CAD  CAC  CAB  120.15  3.000
 FHW  H3   CAD  CAE  120.19  3.000
 FHW  H3   CAD  CAC  120.21  3.000
 FHW  CAE  CAD  CAC  119.59  3.000
 FHW  H4   CAE  CAF  119.86  3.000
 FHW  H4   CAE  CAD  120.07  3.000
 FHW  CAF  CAE  CAD  120.07  3.000
 FHW  H5   CAF  CAE  119.56  3.000
 FHW  H5   CAF  CAA  119.62  3.000
 FHW  CAE  CAF  CAA  120.82  3.000
 FHW  NAJ  CAK  NAI  111.23  3.000
 FHW  NAI  CAK  CAL  123.56  3.000
 FHW  NAJ  CAK  CAL  125.22  3.000
 FHW  H6   CAL  CAQ  108.48  3.000
 FHW  H6   CAL  CAM  110.29  3.000
 FHW  CAQ  CAL  CAM  108.94  3.000
 FHW  H6   CAL  CAK  107.00  3.000
 FHW  CAM  CAL  CAK  110.36  3.000
 FHW  CAQ  CAL  CAK  111.75  3.000
 FHW  OAN  CAM  NAO  124.99  3.000
 FHW  NAO  CAM  CAL  113.34  3.000
 FHW  OAN  CAM  CAL  121.64  3.000
 FHW  H8   CAQ  H7   106.96  3.000
 FHW  H8   CAQ  CAL  109.41  3.000
 FHW  H7   CAQ  CAL  108.08  3.000
 FHW  H8   CAQ  CAA  110.50  3.000
 FHW  H7   CAQ  CAA  109.95  3.000
 FHW  CAL  CAQ  CAA  111.79  3.000
 FHW  H9   NAG  NAI  123.16  3.000
 FHW  H9   NAG  NAH  122.44  3.000
 FHW  NAI  NAG  NAH  114.40  3.000
 FHW  NAJ  NAH  NAG  106.13  3.000
 FHW  NAG  NAI  CAK  101.74  3.000
 FHW  NAH  NAJ  CAK  106.50  3.000
 FHW  H12  NAP  H11  107.68  3.000
 FHW  H12  NAP  NAO  109.00  3.000
 FHW  H11  NAP  NAO  109.08  3.000
 FHW  H10  NAO  NAP  119.34  3.000
 FHW  H10  NAO  CAM  119.49  3.000
 FHW  NAP  NAO  CAM  121.17  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
 FHW  CONST_01  CAD  CAE  CAF  CAA    0.00   0.0  0
 FHW  CONST_02  CAD  CAC  CAB  CAA    0.00   0.0  0
 FHW  CONST_03  CAE  CAF  CAA  CAB    0.00   0.0  0
 FHW  CONST_04  CAE  CAD  CAC  CAB    0.00   0.0  0
 FHW  CONST_05  CAF  CAE  CAD  CAC    0.00   0.0  0
 FHW  CONST_06  CAF  CAA  CAB  CAC    0.00   0.0  0
 FHW  CONST_07  NAG  NAH  NAJ  CAK    0.00   0.0  0
 FHW  CONST_08  NAH  NAG  NAI  CAK    0.00   0.0  0
 FHW  CONST_09  NAJ  CAK  NAI  NAG    0.00   0.0  0
 FHW  CONST_10  NAI  CAK  NAJ  NAH    0.00   0.0  0
 FHW  CONST_11  NAJ  NAH  NAG  NAI    0.00   0.0  0
 FHW  CONST_12  CAQ  CAA  CAB  CAC  180.00   0.0  0
 FHW  CONST_13  CAQ  CAA  CAF  CAE  180.00   0.0  0
 FHW  CONST_14  NAH  NAJ  CAK  CAL  180.00   0.0  0
 FHW  CONST_15  NAG  NAI  CAK  CAL  180.00   0.0  0
 FHW  CONST_16  H4   CAE  CAF  CAA  180.00   0.0  0
 FHW  CONST_17  H2   CAC  CAB  CAA  180.00   0.0  0
 FHW  CONST_18  H5   CAF  CAA  CAB  180.00   0.0  0
 FHW  CONST_19  H3   CAD  CAC  CAB  180.00   0.0  0
 FHW  CONST_20  H1   CAB  CAC  CAD  180.00   0.0  0
 FHW  CONST_21  H9   NAG  NAI  CAK  180.00   0.0  0
 FHW  CONST_22  NAP  NAO  CAM  CAL  180.00   0.0  0
 FHW  CONST_23  OAN  CAM  NAO  NAP    0.00   0.0  0
 FHW  CONST_24  H10  NAO  CAM  CAL    0.00   0.0  0
 FHW  Var_01    CAL  CAQ  CAA  CAB   99.10  30.0  2
 FHW  Var_02    H11  NAP  NAO  CAM  120.76  30.0  2

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
 FHW  chir_01  CAL  CAQ  CAM  CAK  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
 FHW  plan-1  CAK  0.020
 FHW  plan-1  CAL  0.020
 FHW  plan-1  NAG  0.020
 FHW  plan-1  NAH  0.020
 FHW  plan-1  NAI  0.020
 FHW  plan-1  NAJ  0.020
 FHW  plan-1  H9   0.020
 FHW  plan-2  CAA  0.020
 FHW  plan-2  CAB  0.020
 FHW  plan-2  CAC  0.020
 FHW  plan-2  CAD  0.020
 FHW  plan-2  CAE  0.020
 FHW  plan-2  CAF  0.020
 FHW  plan-2  CAQ  0.020
 FHW  plan-2  H1   0.020
 FHW  plan-2  H2   0.020
 FHW  plan-2  H3   0.020
 FHW  plan-2  H4   0.020
 FHW  plan-2  H5   0.020
 FHW  plan-3  CAL  0.020
 FHW  plan-3  CAM  0.020
 FHW  plan-3  NAP  0.020
 FHW  plan-3  OAN  0.020
 FHW  plan-3  H10  0.020
 FHW  plan-3  NAO  0.020

