# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:55:42 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@@H](C(=O)NN)c2n[nH]nn2)cc1
#
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
 FHZ  FHZ  (2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide  ligand  33  19  .  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_FHZ
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
 FHZ  CAA  C  CR6   0   0.102  -0.8461   0.7686   0.7876
 FHZ  CAB  C  CR16  0  -0.285  -1.5153  -0.3040   1.3756
 FHZ  CAC  C  CR16  0  -0.328  -2.8459  -0.5617   1.0994
 FHZ  CAD  C  CR6   0   0.366  -3.5510   0.2551   0.2145
 FHZ  CAE  C  CR16  0  -0.369  -2.8993   1.3328  -0.3813
 FHZ  CAF  C  CR16  0  -0.295  -1.5626   1.5745  -0.0882
 FHZ  CAK  C  CR5   0   0.421   1.3358  -0.9377  -0.3181
 FHZ  CAL  C  CH1   0  -0.479   1.5023   0.5239  -0.0966
 FHZ  CAM  C  C     0   0.564   2.9630   0.8399   0.2170
 FHZ  CAQ  C  CH2   0  -0.497   0.6102   1.0240   1.0563
 FHZ  CAS  C  CH3   0  -0.436  -5.5989   0.7331  -0.8837
 FHZ  NAG  N  NR15  0  -0.226   1.0179  -2.7465  -1.1948
 FHZ  NAH  N  N     0  -0.064   1.1949  -3.0109   0.0627
 FHZ  NAI  N  N     0  -0.255   1.0915  -1.4776  -1.4951
 FHZ  NAJ  N  N     0  -0.321   1.4003  -1.8747   0.6435
 FHZ  NAO  N  NH1   0  -0.513   3.5084   1.7432  -0.6127
 FHZ  NAP  N  NH2   0  -0.637   4.8118   2.1730  -0.4443
 FHZ  OAN  O  O     0  -0.469   3.5383   0.3164   1.1525
 FHZ  OAR  O  O2    0  -0.472  -4.8417  -0.0674   0.0002
 FHZ  H1   H  HCR6  0   0.250  -0.9860  -0.9536   2.0624
 FHZ  H2   H  HCR6  0   0.259  -3.3490  -1.3991   1.5671
 FHZ  H3   H  HCR6  0   0.277  -3.4110   1.9931  -1.0687
 FHZ  H4   H  HCR6  0   0.251  -1.0739   2.4205  -0.5583
 FHZ  H5   H  HCH1  0   0.298   1.1962   1.0276  -1.0169
 FHZ  H6   H  HCH2  0   0.269   0.7885   2.0946   1.1823
 FHZ  H7   H  HCH2  0   0.265   0.9154   0.5394   1.9842
 FHZ  H8   H  HCH3  0   0.227  -5.1847   0.7301  -1.8956
 FHZ  H9   H  HCH3  0   0.259  -6.5969   0.3025  -0.9143
 FHZ  H10  H  HCH3  0   0.227  -5.6735   1.7676  -0.5377
 FHZ  H12  H  HNH1  0   0.407   2.9573   2.1216  -1.3697
 FHZ  H13  H  HNH2  0   0.374   5.3362   1.9713  -1.2856
 FHZ  H14  H  HNH2  0   0.374   4.8139   3.1766  -0.3161
 FHZ  H11  H  HNR5  0   0.457   0.8286  -3.4675  -1.8785

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
 FHZ  CAS  OAR  single    1.413  0.020  1.413
 FHZ  OAR  CAD  single    1.348  0.020  1.348
 FHZ  OAN  CAM  double    1.217  0.020  1.217
 FHZ  CAE  CAD  aromatic  1.393  0.020  1.393
 FHZ  CAE  CAF  aromatic  1.390  0.020  1.390
 FHZ  CAD  CAC  aromatic  1.396  0.020  1.396
 FHZ  NAI  NAG  aromatic  1.306  0.020  1.306
 FHZ  NAI  CAK  aromatic  1.318  0.020  1.318
 FHZ  CAF  CAA  aromatic  1.389  0.020  1.389
 FHZ  CAM  CAL  single    1.527  0.020  1.527
 FHZ  CAM  NAO  single    1.342  0.020  1.342
 FHZ  CAC  CAB  aromatic  1.383  0.020  1.383
 FHZ  NAG  NAH  aromatic  1.297  0.020  1.297
 FHZ  CAL  CAK  single    1.488  0.020  1.488
 FHZ  CAL  CAQ  single    1.541  0.020  1.541
 FHZ  CAK  NAJ  aromatic  1.344  0.020  1.344
 FHZ  CAA  CAB  aromatic  1.394  0.020  1.394
 FHZ  CAA  CAQ  single    1.503  0.020  1.503
 FHZ  NAP  NAO  single    1.383  0.020  1.383
 FHZ  NAH  NAJ  aromatic  1.292  0.020  1.292
 FHZ  CAB  H1   single    0.930  0.020  1.080
 FHZ  CAC  H2   single    0.930  0.020  1.080
 FHZ  CAE  H3   single    0.930  0.020  1.080
 FHZ  CAF  H4   single    0.930  0.020  1.080
 FHZ  CAL  H5   single    0.970  0.020  1.090
 FHZ  CAQ  H6   single    0.970  0.020  1.090
 FHZ  CAQ  H7   single    0.970  0.020  1.090
 FHZ  CAS  H8   single    0.970  0.020  1.090
 FHZ  CAS  H9   single    0.970  0.020  1.090
 FHZ  CAS  H10  single    0.970  0.020  1.090
 FHZ  NAG  H11  single    0.860  0.020  1.020
 FHZ  NAO  H12  single    0.860  0.020  1.020
 FHZ  NAP  H13  single    0.890  0.020  1.040
 FHZ  NAP  H14  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
 FHZ  CAQ  CAA  CAF  120.92  3.000
 FHZ  CAQ  CAA  CAB  121.36  3.000
 FHZ  CAF  CAA  CAB  117.69  3.000
 FHZ  H1   CAB  CAC  119.00  3.000
 FHZ  H1   CAB  CAA  119.61  3.000
 FHZ  CAC  CAB  CAA  121.39  3.000
 FHZ  H2   CAC  CAD  119.45  3.000
 FHZ  H2   CAC  CAB  120.31  3.000
 FHZ  CAD  CAC  CAB  120.24  3.000
 FHZ  OAR  CAD  CAE  124.42  3.000
 FHZ  CAE  CAD  CAC  119.19  3.000
 FHZ  OAR  CAD  CAC  116.40  3.000
 FHZ  H3   CAE  CAF  118.87  3.000
 FHZ  H3   CAE  CAD  121.51  3.000
 FHZ  CAF  CAE  CAD  119.62  3.000
 FHZ  H4   CAF  CAE  118.54  3.000
 FHZ  H4   CAF  CAA  119.58  3.000
 FHZ  CAE  CAF  CAA  121.88  3.000
 FHZ  NAJ  CAK  NAI  111.24  3.000
 FHZ  NAJ  CAK  CAL  124.96  3.000
 FHZ  NAI  CAK  CAL  123.80  3.000
 FHZ  H5   CAL  CAQ  108.55  3.000
 FHZ  H5   CAL  CAM  110.21  3.000
 FHZ  CAQ  CAL  CAM  109.45  3.000
 FHZ  H5   CAL  CAK  107.22  3.000
 FHZ  CAQ  CAL  CAK  111.43  3.000
 FHZ  CAM  CAL  CAK  109.93  3.000
 FHZ  OAN  CAM  NAO  124.94  3.000
 FHZ  NAO  CAM  CAL  113.64  3.000
 FHZ  OAN  CAM  CAL  121.41  3.000
 FHZ  H7   CAQ  H6   106.95  3.000
 FHZ  H7   CAQ  CAL  109.29  3.000
 FHZ  H6   CAQ  CAL  108.04  3.000
 FHZ  H7   CAQ  CAA  110.36  3.000
 FHZ  H6   CAQ  CAA  110.20  3.000
 FHZ  CAL  CAQ  CAA  111.85  3.000
 FHZ  H10  CAS  H9   108.73  3.000
 FHZ  H10  CAS  H8   108.74  3.000
 FHZ  H9   CAS  H8   108.70  3.000
 FHZ  H10  CAS  OAR  112.01  3.000
 FHZ  H9   CAS  OAR  106.57  3.000
 FHZ  H8   CAS  OAR  111.99  3.000
 FHZ  H11  NAG  NAI  123.21  3.000
 FHZ  H11  NAG  NAH  122.38  3.000
 FHZ  NAI  NAG  NAH  114.41  3.000
 FHZ  NAJ  NAH  NAG  106.15  3.000
 FHZ  NAG  NAI  CAK  101.72  3.000
 FHZ  NAH  NAJ  CAK  106.48  3.000
 FHZ  H12  NAO  NAP  119.29  3.000
 FHZ  H12  NAO  CAM  119.59  3.000
 FHZ  NAP  NAO  CAM  121.12  3.000
 FHZ  H14  NAP  H13  107.58  3.000
 FHZ  H14  NAP  NAO  109.01  3.000
 FHZ  H13  NAP  NAO  108.99  3.000
 FHZ  CAS  OAR  CAD  118.51  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
 FHZ  CONST_01  CAD  CAE  CAF  CAA    0.00   0.0  0
 FHZ  CONST_02  CAD  CAC  CAB  CAA    0.00   0.0  0
 FHZ  CONST_03  CAE  CAD  CAC  CAB    0.00   0.0  0
 FHZ  CONST_04  CAE  CAF  CAA  CAB    0.00   0.0  0
 FHZ  CONST_05  CAF  CAE  CAD  CAC    0.00   0.0  0
 FHZ  CONST_06  CAF  CAA  CAB  CAC    0.00   0.0  0
 FHZ  CONST_07  NAH  NAG  NAI  CAK    0.00   0.0  0
 FHZ  CONST_08  NAG  NAH  NAJ  CAK    0.00   0.0  0
 FHZ  CONST_09  NAJ  CAK  NAI  NAG    0.00   0.0  0
 FHZ  CONST_10  NAI  CAK  NAJ  NAH    0.00   0.0  0
 FHZ  CONST_11  NAJ  NAH  NAG  NAI    0.00   0.0  0
 FHZ  CONST_12  OAR  CAD  CAC  CAB  180.00   0.0  0
 FHZ  CONST_13  CAQ  CAA  CAB  CAC  180.00   0.0  0
 FHZ  CONST_14  CAQ  CAA  CAF  CAE  180.00   0.0  0
 FHZ  CONST_15  OAR  CAD  CAE  CAF  180.00   0.0  0
 FHZ  CONST_16  NAG  NAI  CAK  CAL  180.00   0.0  0
 FHZ  CONST_17  NAH  NAJ  CAK  CAL  180.00   0.0  0
 FHZ  CONST_18  H3   CAE  CAF  CAA  180.00   0.0  0
 FHZ  CONST_19  H2   CAC  CAB  CAA  180.00   0.0  0
 FHZ  CONST_20  H4   CAF  CAA  CAB  180.00   0.0  0
 FHZ  CONST_21  H1   CAB  CAC  CAD  180.00   0.0  0
 FHZ  CONST_22  H11  NAG  NAI  CAK  180.00   0.0  0
 FHZ  CONST_23  NAP  NAO  CAM  CAL  180.00   0.0  0
 FHZ  CONST_24  OAN  CAM  NAO  NAP    0.00   0.0  0
 FHZ  CONST_25  H12  NAO  CAM  CAL    0.00   0.0  0
 FHZ  Var_01    CAL  CAQ  CAA  CAB  100.91  30.0  2
 FHZ  Var_02    H8   CAS  OAR  CAD   61.10  30.0  3
 FHZ  Var_03    H13  NAP  NAO  CAM  121.44  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
 FHZ  chir_01  CAL  CAM  CAK  CAQ  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
 FHZ  plan-1  CAK  0.020
 FHZ  plan-1  CAL  0.020
 FHZ  plan-1  NAG  0.020
 FHZ  plan-1  NAH  0.020
 FHZ  plan-1  NAI  0.020
 FHZ  plan-1  NAJ  0.020
 FHZ  plan-1  H11  0.020
 FHZ  plan-2  CAA  0.020
 FHZ  plan-2  CAB  0.020
 FHZ  plan-2  CAC  0.020
 FHZ  plan-2  CAD  0.020
 FHZ  plan-2  CAE  0.020
 FHZ  plan-2  CAF  0.020
 FHZ  plan-2  CAQ  0.020
 FHZ  plan-2  OAR  0.020
 FHZ  plan-2  H1   0.020
 FHZ  plan-2  H2   0.020
 FHZ  plan-2  H3   0.020
 FHZ  plan-2  H4   0.020
 FHZ  plan-3  CAL  0.020
 FHZ  plan-3  CAM  0.020
 FHZ  plan-3  NAO  0.020
 FHZ  plan-3  NAP  0.020
 FHZ  plan-3  OAN  0.020
 FHZ  plan-3  H12  0.020

