# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:25:09 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: ~{N}-[(~{E})-(4-methylphenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 FJ8  FJ8  ~{N}-[(~{E})-(4-methylphenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide  ligand  30  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_FJ8
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
 FJ8  CAE  C  CR5   0   0.394   4.2548  -0.3913   0.0471
 FJ8  CAF  C  CH2   0  -0.690   3.0081  -1.1724   0.2103
 FJ8  CAG  C  C     0   0.576   1.7867  -0.2697   0.1708
 FJ8  CAK  C  C1    0  -0.078  -1.6062  -1.0273  -0.0438
 FJ8  CAL  C  CR16  0  -0.274  -3.1461   0.9482   0.0379
 FJ8  CAM  C  CR6   0   0.049  -2.9375  -0.4318  -0.0484
 FJ8  CAN  C  CR16  0  -0.288  -4.0471  -1.2684  -0.1391
 FJ8  CAO  C  CR16  0  -0.290  -5.3320  -0.7446  -0.1402
 FJ8  CAP  C  CR6   0   0.093  -5.5463   0.6268  -0.0501
 FJ8  CAQ  C  CR16  0  -0.275  -4.4282   1.4622   0.0358
 FJ8  CAR  C  CH3   0  -0.722  -6.9318   1.1997  -0.0275
 FJ8  NAA  N  NR15  0  -0.222   5.9676   0.6437   0.4064
 FJ8  NAB  N  N     0  -0.064   5.8180   0.6830  -0.8812
 FJ8  NAC  N  N     0  -0.254   5.0318  -0.0103   1.0397
 FJ8  NAD  N  N     0  -0.323   4.7325   0.0292  -1.1361
 FJ8  NAI  N  NH1   0  -0.515   0.6254  -0.9585   0.0522
 FJ8  NAJ  N  N     0  -0.189  -0.5567  -0.3159   0.0530
 FJ8  OAH  O  O     0  -0.446   1.8536   0.9378   0.2548
 FJ8  H1   H  HCH2  0   0.313   2.9409  -1.9365  -0.5667
 FJ8  H2   H  HCH2  0   0.325   3.0238  -1.6967   1.1688
 FJ8  H3   H  H     0   0.246  -1.5610  -2.1167  -0.1229
 FJ8  H5   H  HCR6  0   0.256  -3.9078  -2.3409  -0.2086
 FJ8  H6   H  HCR6  0   0.253  -6.1787  -1.4164  -0.2112
 FJ8  H7   H  HCR6  0   0.252  -4.5678   2.5349   0.1017
 FJ8  H8   H  HCH3  0   0.251  -7.1791   1.5827   0.9644
 FJ8  H9   H  HCH3  0   0.247  -7.0310   2.0318  -0.7251
 FJ8  H10  H  HCH3  0   0.245  -7.6787   0.4505  -0.2865
 FJ8  H11  H  HNR5  0   0.458   6.7522   1.0785   0.8743
 FJ8  H12  H  HNH1  0   0.415   0.6483  -1.9705  -0.0188
 FJ8  H4   H  HCR6  0   0.256  -2.2990   1.6183   0.1057

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
 FJ8  NAD  NAB  aromatic  1.293  0.020  1.293
 FJ8  NAD  CAE  aromatic  1.344  0.020  1.344
 FJ8  NAB  NAA  aromatic  1.297  0.020  1.297
 FJ8  CAE  CAF  single    1.480  0.020  1.480
 FJ8  CAE  NAC  aromatic  1.317  0.020  1.317
 FJ8  CAF  CAG  single    1.519  0.020  1.519
 FJ8  NAA  NAC  aromatic  1.306  0.020  1.306
 FJ8  CAG  NAI  single    1.355  0.020  1.355
 FJ8  CAG  OAH  double    1.212  0.020  1.212
 FJ8  NAI  NAJ  single    1.345  0.020  1.345
 FJ8  NAJ  CAK  double    1.272  0.020  1.272
 FJ8  CAK  CAM  single    1.458  0.020  1.458
 FJ8  CAM  CAN  aromatic  1.393  0.020  1.393
 FJ8  CAM  CAL  aromatic  1.398  0.020  1.398
 FJ8  CAN  CAO  aromatic  1.388  0.020  1.388
 FJ8  CAL  CAQ  aromatic  1.381  0.020  1.381
 FJ8  CAO  CAP  aromatic  1.391  0.020  1.391
 FJ8  CAQ  CAP  aromatic  1.398  0.020  1.398
 FJ8  CAP  CAR  single    1.499  0.020  1.499
 FJ8  CAF  H1   single    0.970  0.020  1.090
 FJ8  CAF  H2   single    0.970  0.020  1.090
 FJ8  CAK  H3   single    0.930  0.020  1.080
 FJ8  CAL  H4   single    0.930  0.020  1.080
 FJ8  CAN  H5   single    0.930  0.020  1.080
 FJ8  CAO  H6   single    0.930  0.020  1.080
 FJ8  CAQ  H7   single    0.930  0.020  1.080
 FJ8  CAR  H8   single    0.970  0.020  1.090
 FJ8  CAR  H9   single    0.970  0.020  1.090
 FJ8  CAR  H10  single    0.970  0.020  1.090
 FJ8  NAA  H11  single    0.860  0.020  1.020
 FJ8  NAI  H12  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
 FJ8  NAD  CAE  NAC  111.31  3.000
 FJ8  NAC  CAE  CAF  124.51  3.000
 FJ8  NAD  CAE  CAF  124.18  3.000
 FJ8  H2   CAF  H1   106.82  3.000
 FJ8  H2   CAF  CAG  108.63  3.000
 FJ8  H1   CAF  CAG  110.36  3.000
 FJ8  H2   CAF  CAE  109.74  3.000
 FJ8  H1   CAF  CAE  110.04  3.000
 FJ8  CAG  CAF  CAE  111.14  3.000
 FJ8  OAH  CAG  NAI  124.02  3.000
 FJ8  OAH  CAG  CAF  123.07  3.000
 FJ8  NAI  CAG  CAF  112.90  3.000
 FJ8  H3   CAK  NAJ  121.93  3.000
 FJ8  H3   CAK  CAM  116.39  3.000
 FJ8  NAJ  CAK  CAM  121.68  3.000
 FJ8  H4   CAL  CAQ  119.75  3.000
 FJ8  H4   CAL  CAM  119.87  3.000
 FJ8  CAQ  CAL  CAM  120.38  3.000
 FJ8  CAN  CAM  CAL  118.55  3.000
 FJ8  CAL  CAM  CAK  122.62  3.000
 FJ8  CAN  CAM  CAK  118.83  3.000
 FJ8  H5   CAN  CAO  119.51  3.000
 FJ8  H5   CAN  CAM  119.75  3.000
 FJ8  CAO  CAN  CAM  120.74  3.000
 FJ8  H6   CAO  CAP  119.69  3.000
 FJ8  H6   CAO  CAN  119.33  3.000
 FJ8  CAP  CAO  CAN  120.98  3.000
 FJ8  CAR  CAP  CAQ  120.64  3.000
 FJ8  CAR  CAP  CAO  121.33  3.000
 FJ8  CAQ  CAP  CAO  118.02  3.000
 FJ8  H7   CAQ  CAP  119.47  3.000
 FJ8  H7   CAQ  CAL  119.20  3.000
 FJ8  CAP  CAQ  CAL  121.33  3.000
 FJ8  H10  CAR  H9   108.09  3.000
 FJ8  H10  CAR  H8   107.58  3.000
 FJ8  H9   CAR  H8   107.03  3.000
 FJ8  H10  CAR  CAP  111.55  3.000
 FJ8  H9   CAR  CAP  111.47  3.000
 FJ8  H8   CAR  CAP  110.92  3.000
 FJ8  H11  NAA  NAC  123.15  3.000
 FJ8  H11  NAA  NAB  122.39  3.000
 FJ8  NAC  NAA  NAB  114.46  3.000
 FJ8  NAD  NAB  NAA  106.10  3.000
 FJ8  NAA  NAC  CAE  101.67  3.000
 FJ8  NAB  NAD  CAE  106.46  3.000
 FJ8  H12  NAI  NAJ  119.74  3.000
 FJ8  H12  NAI  CAG  119.58  3.000
 FJ8  NAJ  NAI  CAG  120.67  3.000
 FJ8  NAI  NAJ  CAK  117.26  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
 FJ8  CONST_01  NAA  NAB  NAD  CAE    0.00   0.0  0
 FJ8  CONST_02  NAB  NAA  NAC  CAE    0.00   0.0  0
 FJ8  CONST_03  CAO  CAN  CAM  CAL    0.00   0.0  0
 FJ8  CONST_04  CAO  CAP  CAQ  CAL    0.00   0.0  0
 FJ8  CONST_05  CAP  CAO  CAN  CAM    0.00   0.0  0
 FJ8  CONST_06  CAP  CAQ  CAL  CAM    0.00   0.0  0
 FJ8  CONST_07  CAQ  CAL  CAM  CAN    0.00   0.0  0
 FJ8  CONST_08  CAQ  CAP  CAO  CAN    0.00   0.0  0
 FJ8  CONST_09  NAD  CAE  NAC  NAA    0.00   0.0  0
 FJ8  CONST_10  NAC  CAE  NAD  NAB    0.00   0.0  0
 FJ8  CONST_11  NAD  NAB  NAA  NAC    0.00   0.0  0
 FJ8  CONST_12  NAB  NAD  CAE  CAF  180.00   0.0  0
 FJ8  CONST_13  NAA  NAC  CAE  CAF  180.00   0.0  0
 FJ8  CONST_14  CAO  CAN  CAM  CAK  180.00   0.0  0
 FJ8  CONST_15  CAQ  CAL  CAM  CAK  180.00   0.0  0
 FJ8  CONST_16  CAR  CAP  CAQ  CAL  180.00   0.0  0
 FJ8  CONST_17  CAR  CAP  CAO  CAN  180.00   0.0  0
 FJ8  CONST_18  H11  NAA  NAC  CAE  180.00   0.0  0
 FJ8  CONST_19  H5   CAN  CAM  CAL  180.00   0.0  0
 FJ8  CONST_20  H6   CAO  CAN  CAM  180.00   0.0  0
 FJ8  CONST_21  H7   CAQ  CAL  CAM  180.00   0.0  0
 FJ8  CONST_22  H4   CAL  CAM  CAN  180.00   0.0  0
 FJ8  CONST_23  NAJ  NAI  CAG  CAF  180.00   0.0  0
 FJ8  CONST_24  OAH  CAG  NAI  NAJ    0.00   0.0  0
 FJ8  CONST_25  H12  NAI  CAG  CAF    0.00   0.0  0
 FJ8  Var_01    NAD  CAE  CAF  CAG  -80.63  30.0  2
 FJ8  Var_02    NAJ  CAK  CAM  CAL    0.70  30.0  3
 FJ8  Var_03    H8   CAR  CAP  CAO  108.57  30.0  2
 FJ8  Var_04    NAI  CAG  CAF  CAE  167.81  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
 FJ8  plan-1  CAE  0.020
 FJ8  plan-1  CAF  0.020
 FJ8  plan-1  NAA  0.020
 FJ8  plan-1  NAB  0.020
 FJ8  plan-1  NAC  0.020
 FJ8  plan-1  NAD  0.020
 FJ8  plan-1  H11  0.020
 FJ8  plan-2  CAK  0.020
 FJ8  plan-2  CAL  0.020
 FJ8  plan-2  CAM  0.020
 FJ8  plan-2  CAN  0.020
 FJ8  plan-2  CAO  0.020
 FJ8  plan-2  CAP  0.020
 FJ8  plan-2  CAQ  0.020
 FJ8  plan-2  CAR  0.020
 FJ8  plan-2  H5   0.020
 FJ8  plan-2  H6   0.020
 FJ8  plan-2  H7   0.020
 FJ8  plan-2  H4   0.020
 FJ8  plan-3  CAF  0.020
 FJ8  plan-3  CAG  0.020
 FJ8  plan-3  NAI  0.020
 FJ8  plan-3  NAJ  0.020
 FJ8  plan-3  OAH  0.020
 FJ8  plan-3  H12  0.020
 FJ8  plan-4  CAK  0.020
 FJ8  plan-4  CAM  0.020
 FJ8  plan-4  NAI  0.020
 FJ8  plan-4  NAJ  0.020
 FJ8  plan-4  H3   0.020

