# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:16:13 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: ~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)/C=N/NC(=O)Cc2n[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
 FHQ  FHQ  ~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide  ligand  27  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FHQ
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
 FHQ  CAE  C   CR5   0   0.392  -5.7700  -0.1410   0.0093
 FHQ  CAF  C   CH2   0  -0.690  -4.6239  -1.0754   0.0772
 FHQ  CAG  C   C     0   0.578  -3.3047  -0.3231   0.0703
 FHQ  CAK  C   C1    0  -0.074  -0.0113  -1.4557  -0.0166
 FHQ  CAL  C   CR16  0  -0.297   2.4013  -1.9195  -0.0262
 FHQ  CAM  C   CR6   0   0.068   1.3700  -0.9830  -0.0146
 FHQ  CAN  C   CR16  0  -0.280   1.6940   0.3756  -0.0013
 FHQ  CAO  C   CR16  0  -0.209   3.0139   0.7872   0.0004
 FHQ  CAP  C   CR6   0  -0.119   4.0249  -0.1677  -0.0107
 FHQ  CAQ  C   CR16  0  -0.213   3.7299  -1.5218  -0.0237
 FHQ  NAA  N   NR15  0  -0.222  -7.3256   1.0735   0.4974
 FHQ  NAB  N   N     0  -0.064  -7.2202   1.1684  -0.7917
 FHQ  NAC  N   N     0  -0.253  -6.4560   0.2745   1.0538
 FHQ  NAD  N   N     0  -0.322  -6.2351   0.4022  -1.1280
 FHQ  NAI  N   NH1   0  -0.514  -2.2264  -1.1461   0.0092
 FHQ  NAJ  N   N     0  -0.181  -0.9840  -0.6384   0.0167
 FHQ  OAH  O   O     0  -0.442  -3.2293   0.8847   0.1229
 FHQ  BR   BR  BR    0  -0.036   5.8257   0.3916  -0.0090
 FHQ  H1   H   HCH2  0   0.324  -4.6883  -1.6772   0.9865
 FHQ  H2   H   HCH2  0   0.317  -4.6598  -1.7699  -0.7649
 FHQ  H3   H   H     0   0.251  -0.1576  -2.5378  -0.0470
 FHQ  H5   H   HCR6  0   0.271   0.9085   1.1192   0.0064
 FHQ  H6   H   HCR6  0   0.284   3.2455   1.8438   0.0096
 FHQ  H7   H   HCR6  0   0.285   4.5141  -2.2662  -0.0319
 FHQ  H8   H   HNR5  0   0.458  -8.0315   1.5737   1.0216
 FHQ  H9   H   HNH1  0   0.417  -2.3611  -2.1514  -0.0291
 FHQ  H4   H   HCR6  0   0.270   2.1718  -2.9779  -0.0362

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
 FHQ  NAC  NAA  aromatic  1.305  0.020  1.305
 FHQ  NAC  CAE  aromatic  1.317  0.020  1.317
 FHQ  NAA  NAB  aromatic  1.297  0.020  1.297
 FHQ  CAE  CAF  single    1.480  0.020  1.480
 FHQ  CAE  NAD  aromatic  1.343  0.020  1.343
 FHQ  CAF  CAG  single    1.519  0.020  1.519
 FHQ  NAB  NAD  aromatic  1.293  0.020  1.293
 FHQ  CAG  NAI  single    1.358  0.020  1.358
 FHQ  CAG  OAH  double    1.211  0.020  1.211
 FHQ  NAI  NAJ  single    1.342  0.020  1.342
 FHQ  NAJ  CAK  double    1.271  0.020  1.271
 FHQ  CAK  CAM  single    1.460  0.020  1.460
 FHQ  CAM  CAL  aromatic  1.393  0.020  1.393
 FHQ  CAM  CAN  aromatic  1.397  0.020  1.397
 FHQ  CAL  CAQ  aromatic  1.387  0.020  1.387
 FHQ  CAN  CAO  aromatic  1.383  0.020  1.383
 FHQ  CAQ  CAP  aromatic  1.386  0.020  1.386
 FHQ  CAO  CAP  aromatic  1.391  0.020  1.391
 FHQ  CAP  BR   single    1.886  0.020  1.886
 FHQ  CAF  H1   single    0.970  0.020  1.090
 FHQ  CAF  H2   single    0.970  0.020  1.090
 FHQ  CAK  H3   single    0.930  0.020  1.080
 FHQ  CAL  H4   single    0.930  0.020  1.080
 FHQ  CAN  H5   single    0.930  0.020  1.080
 FHQ  CAO  H6   single    0.930  0.020  1.080
 FHQ  CAQ  H7   single    0.930  0.020  1.080
 FHQ  NAA  H8   single    0.860  0.020  1.020
 FHQ  NAI  H9   single    0.860  0.020  1.020

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
 FHQ  NAD  CAE  NAC  111.32  3.000
 FHQ  NAD  CAE  CAF  124.20  3.000
 FHQ  NAC  CAE  CAF  124.48  3.000
 FHQ  H2   CAF  H1   106.84  3.000
 FHQ  H2   CAF  CAG  109.88  3.000
 FHQ  H1   CAF  CAG  109.14  3.000
 FHQ  H2   CAF  CAE  109.91  3.000
 FHQ  H1   CAF  CAE  109.89  3.000
 FHQ  CAG  CAF  CAE  111.08  3.000
 FHQ  OAH  CAG  NAI  123.84  3.000
 FHQ  OAH  CAG  CAF  123.22  3.000
 FHQ  NAI  CAG  CAF  112.94  3.000
 FHQ  H3   CAK  NAJ  122.36  3.000
 FHQ  H3   CAK  CAM  116.59  3.000
 FHQ  NAJ  CAK  CAM  121.05  3.000
 FHQ  H4   CAL  CAQ  118.90  3.000
 FHQ  H4   CAL  CAM  120.01  3.000
 FHQ  CAQ  CAL  CAM  121.09  3.000
 FHQ  CAN  CAM  CAL  118.83  3.000
 FHQ  CAN  CAM  CAK  122.31  3.000
 FHQ  CAL  CAM  CAK  118.86  3.000
 FHQ  H5   CAN  CAO  119.25  3.000
 FHQ  H5   CAN  CAM  120.01  3.000
 FHQ  CAO  CAN  CAM  120.74  3.000
 FHQ  H6   CAO  CAP  121.00  3.000
 FHQ  H6   CAO  CAN  119.69  3.000
 FHQ  CAP  CAO  CAN  119.31  3.000
 FHQ  BR   CAP  CAQ  119.54  3.000
 FHQ  BR   CAP  CAO  119.38  3.000
 FHQ  CAQ  CAP  CAO  121.08  3.000
 FHQ  H7   CAQ  CAP  121.22  3.000
 FHQ  H7   CAQ  CAL  119.83  3.000
 FHQ  CAP  CAQ  CAL  118.95  3.000
 FHQ  H8   NAA  NAC  123.14  3.000
 FHQ  H8   NAA  NAB  122.39  3.000
 FHQ  NAC  NAA  NAB  114.47  3.000
 FHQ  NAD  NAB  NAA  106.09  3.000
 FHQ  NAA  NAC  CAE  101.66  3.000
 FHQ  NAB  NAD  CAE  106.46  3.000
 FHQ  H9   NAI  NAJ  119.84  3.000
 FHQ  H9   NAI  CAG  119.78  3.000
 FHQ  NAJ  NAI  CAG  120.37  3.000
 FHQ  NAI  NAJ  CAK  117.71  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
 FHQ  CONST_01  NAB  NAA  NAC  CAE     0.00   0.0  0
 FHQ  CONST_02  NAA  NAB  NAD  CAE     0.00   0.0  0
 FHQ  CONST_03  CAO  CAN  CAM  CAL     0.00   0.0  0
 FHQ  CONST_04  CAO  CAP  CAQ  CAL     0.00   0.0  0
 FHQ  CONST_05  CAP  CAQ  CAL  CAM     0.00   0.0  0
 FHQ  CONST_06  CAP  CAO  CAN  CAM     0.00   0.0  0
 FHQ  CONST_07  CAQ  CAL  CAM  CAN     0.00   0.0  0
 FHQ  CONST_08  CAQ  CAP  CAO  CAN     0.00   0.0  0
 FHQ  CONST_09  NAD  CAE  NAC  NAA     0.00   0.0  0
 FHQ  CONST_10  NAC  CAE  NAD  NAB     0.00   0.0  0
 FHQ  CONST_11  NAD  NAB  NAA  NAC     0.00   0.0  0
 FHQ  CONST_12  NAA  NAC  CAE  CAF   180.00   0.0  0
 FHQ  CONST_13  NAB  NAD  CAE  CAF   180.00   0.0  0
 FHQ  CONST_14  CAQ  CAL  CAM  CAK   180.00   0.0  0
 FHQ  CONST_15  CAO  CAN  CAM  CAK   180.00   0.0  0
 FHQ  CONST_16  BR   CAP  CAQ  CAL   180.00   0.0  0
 FHQ  CONST_17  BR   CAP  CAO  CAN   180.00   0.0  0
 FHQ  CONST_18  H8   NAA  NAC  CAE   180.00   0.0  0
 FHQ  CONST_19  H5   CAN  CAM  CAL   180.00   0.0  0
 FHQ  CONST_20  H7   CAQ  CAL  CAM   180.00   0.0  0
 FHQ  CONST_21  H6   CAO  CAN  CAM   180.00   0.0  0
 FHQ  CONST_22  H4   CAL  CAM  CAN   180.00   0.0  0
 FHQ  CONST_23  NAJ  NAI  CAG  CAF   180.00   0.0  0
 FHQ  CONST_24  OAH  CAG  NAI  NAJ     0.00   0.0  0
 FHQ  CONST_25  H9   NAI  CAG  CAF     0.00   0.0  0
 FHQ  Var_01    NAC  CAE  CAF  CAG   -97.19  30.0  2
 FHQ  Var_02    NAJ  CAK  CAM  CAL   178.79  30.0  2
 FHQ  Var_03    NAI  CAG  CAF  CAE  -174.39  30.0  3

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
 FHQ  plan-1  CAE  0.020
 FHQ  plan-1  CAF  0.020
 FHQ  plan-1  NAA  0.020
 FHQ  plan-1  NAB  0.020
 FHQ  plan-1  NAC  0.020
 FHQ  plan-1  NAD  0.020
 FHQ  plan-1  H8   0.020
 FHQ  plan-2  CAK  0.020
 FHQ  plan-2  CAL  0.020
 FHQ  plan-2  CAM  0.020
 FHQ  plan-2  CAN  0.020
 FHQ  plan-2  CAO  0.020
 FHQ  plan-2  CAP  0.020
 FHQ  plan-2  CAQ  0.020
 FHQ  plan-2  BR   0.020
 FHQ  plan-2  H5   0.020
 FHQ  plan-2  H6   0.020
 FHQ  plan-2  H7   0.020
 FHQ  plan-2  H4   0.020
 FHQ  plan-3  CAF  0.020
 FHQ  plan-3  CAG  0.020
 FHQ  plan-3  NAI  0.020
 FHQ  plan-3  NAJ  0.020
 FHQ  plan-3  OAH  0.020
 FHQ  plan-3  H9   0.020
 FHQ  plan-4  CAK  0.020
 FHQ  plan-4  CAM  0.020
 FHQ  plan-4  NAI  0.020
 FHQ  plan-4  NAJ  0.020
 FHQ  plan-4  H3   0.020

