# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:28:27 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-(1H-1,2,4-triazol-1-ylmethyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(Cn2cncn2)c1
#
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
 TZM  TZM  3-(1H-1,2,4-triazol-1-ylmethyl)aniline  ligand  23  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TZM
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
 TZM  CAG  C  CR16  0  -0.359  -1.1653   0.7200   0.2550
 TZM  CAK  C  CR6   0   0.321  -2.4123   0.6780  -0.3749
 TZM  NAA  N  NH2   0  -0.861  -2.9919   1.8226  -0.8767
 TZM  CAC  C  CR16  0  -0.331  -3.0372  -0.5682  -0.5274
 TZM  CAB  C  CR16  0  -0.238  -2.4237  -1.7199  -0.0691
 TZM  CAD  C  CR16  0  -0.339  -1.1779  -1.6704   0.5468
 TZM  CAL  C  CR6   0   0.136  -0.5522  -0.4414   0.7089
 TZM  CAH  C  CH2   0  -0.396   0.7948  -0.3596   1.3767
 TZM  NAM  N  NR5   0  -0.248   1.8349   0.0422   0.4518
 TZM  NAJ  N  N     0  -0.254   2.1930  -0.7364  -0.5714
 TZM  CAE  C  CR15  0   0.002   3.1155  -0.0235  -1.1729
 TZM  NAI  N  N     0  -0.463   3.3671   1.1695  -0.5951
 TZM  CAF  C  CR15  0   0.110   2.5386   1.1758   0.4259
 TZM  H1   H  HCR6  0   0.251  -0.6745   1.6786   0.3914
 TZM  H2   H  HNH2  0   0.379  -2.6715   2.6886  -0.4740
 TZM  H3   H  HNH2  0   0.380  -3.9949   1.8023  -0.9681
 TZM  H4   H  HCR6  0   0.257  -4.0059  -0.6255  -1.0098
 TZM  H5   H  HCR6  0   0.254  -2.9231  -2.6718  -0.1975
 TZM  H6   H  HCR6  0   0.248  -0.7027  -2.5779   0.8967
 TZM  H7   H  HCH2  0   0.288   0.7886   0.3739   2.1834
 TZM  H8   H  HCH2  0   0.289   1.0723  -1.3209   1.8084
 TZM  H9   H  HCR5  0   0.271   3.6264  -0.3774  -2.0556
 TZM  H10  H  HCR5  0   0.304   2.4185   1.9590   1.1585

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
 TZM  NAI  CAF  aromatic  1.315  0.020  1.315
 TZM  NAI  CAE  aromatic  1.349  0.020  1.349
 TZM  CAF  NAM  aromatic  1.335  0.020  1.335
 TZM  CAE  NAJ  aromatic  1.312  0.020  1.312
 TZM  NAM  CAH  single    1.449  0.020  1.449
 TZM  NAM  NAJ  aromatic  1.335  0.020  1.335
 TZM  CAH  CAL  single    1.506  0.020  1.506
 TZM  CAL  CAD  aromatic  1.389  0.020  1.389
 TZM  CAL  CAG  aromatic  1.389  0.020  1.389
 TZM  CAD  CAB  aromatic  1.391  0.020  1.391
 TZM  CAG  CAK  aromatic  1.398  0.020  1.398
 TZM  CAB  CAC  aromatic  1.383  0.020  1.383
 TZM  CAK  CAC  aromatic  1.402  0.020  1.402
 TZM  CAK  NAA  single    1.378  0.020  1.378
 TZM  CAG  H1   single    0.930  0.020  1.080
 TZM  NAA  H2   single    0.890  0.020  1.040
 TZM  NAA  H3   single    0.890  0.020  1.040
 TZM  CAC  H4   single    0.930  0.020  1.080
 TZM  CAB  H5   single    0.930  0.020  1.080
 TZM  CAD  H6   single    0.930  0.020  1.080
 TZM  CAH  H7   single    0.970  0.020  1.090
 TZM  CAH  H8   single    0.970  0.020  1.090
 TZM  CAE  H9   single    0.930  0.020  1.080
 TZM  CAF  H10  single    0.930  0.020  1.080

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
 TZM  H1   CAG  CAL  119.84  3.000
 TZM  H1   CAG  CAK  119.11  3.000
 TZM  CAL  CAG  CAK  121.05  3.000
 TZM  CAC  CAK  NAA  120.75  3.000
 TZM  NAA  CAK  CAG  120.97  3.000
 TZM  CAC  CAK  CAG  118.25  3.000
 TZM  H3   NAA  H2   111.74  3.000
 TZM  H3   NAA  CAK  115.80  3.000
 TZM  H2   NAA  CAK  115.77  3.000
 TZM  H4   CAC  CAB  120.00  3.000
 TZM  H4   CAC  CAK  119.58  3.000
 TZM  CAB  CAC  CAK  120.42  3.000
 TZM  H5   CAB  CAD  119.80  3.000
 TZM  H5   CAB  CAC  119.23  3.000
 TZM  CAD  CAB  CAC  120.97  3.000
 TZM  H6   CAD  CAL  120.43  3.000
 TZM  H6   CAD  CAB  120.44  3.000
 TZM  CAL  CAD  CAB  119.13  3.000
 TZM  CAH  CAL  CAD  120.19  3.000
 TZM  CAD  CAL  CAG  120.19  3.000
 TZM  CAH  CAL  CAG  119.62  3.000
 TZM  H8   CAH  H7   107.57  3.000
 TZM  H8   CAH  NAM  108.35  3.000
 TZM  H7   CAH  NAM  106.85  3.000
 TZM  H8   CAH  CAL  110.83  3.000
 TZM  H7   CAH  CAL  111.07  3.000
 TZM  NAM  CAH  CAL  111.97  3.000
 TZM  CAF  NAM  NAJ  109.83  3.000
 TZM  NAJ  NAM  CAH  121.35  3.000
 TZM  CAF  NAM  CAH  128.80  3.000
 TZM  CAE  NAJ  NAM  102.90  3.000
 TZM  H9   CAE  NAI  123.49  3.000
 TZM  H9   CAE  NAJ  121.98  3.000
 TZM  NAI  CAE  NAJ  114.54  3.000
 TZM  CAF  NAI  CAE  102.66  3.000
 TZM  H10  CAF  NAI  126.92  3.000
 TZM  H10  CAF  NAM  123.00  3.000
 TZM  NAI  CAF  NAM  110.08  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
 TZM  CONST_01  CAB  CAD  CAL  CAG    0.00   0.0  0
 TZM  CONST_02  CAB  CAC  CAK  CAG    0.00   0.0  0
 TZM  CONST_03  CAD  CAL  CAG  CAK    0.00   0.0  0
 TZM  CONST_04  CAD  CAB  CAC  CAK    0.00   0.0  0
 TZM  CONST_05  CAL  CAD  CAB  CAC    0.00   0.0  0
 TZM  CONST_06  CAL  CAG  CAK  CAC    0.00   0.0  0
 TZM  CONST_07  CAE  NAI  CAF  NAM    0.00   0.0  0
 TZM  CONST_08  NAI  CAE  NAJ  NAM    0.00   0.0  0
 TZM  CONST_09  CAF  NAI  CAE  NAJ    0.00   0.0  0
 TZM  CONST_10  NAI  CAF  NAM  NAJ    0.00   0.0  0
 TZM  CONST_11  CAF  NAM  NAJ  CAE    0.00   0.0  0
 TZM  CONST_12  CAH  CAL  CAG  CAK  180.00   0.0  0
 TZM  CONST_13  CAL  CAG  CAK  NAA  180.00   0.0  0
 TZM  CONST_14  CAB  CAC  CAK  NAA  180.00   0.0  0
 TZM  CONST_15  CAH  CAL  CAD  CAB  180.00   0.0  0
 TZM  CONST_16  NAI  CAF  NAM  CAH  180.00   0.0  0
 TZM  CONST_17  CAE  NAJ  NAM  CAH  180.00   0.0  0
 TZM  CONST_18  H6   CAD  CAL  CAG  180.00   0.0  0
 TZM  CONST_19  H4   CAC  CAK  CAG  180.00   0.0  0
 TZM  CONST_20  H5   CAB  CAC  CAK  180.00   0.0  0
 TZM  CONST_21  H1   CAG  CAK  CAC  180.00   0.0  0
 TZM  CONST_22  H9   CAE  NAJ  NAM  180.00   0.0  0
 TZM  CONST_23  H10  CAF  NAM  NAJ  180.00   0.0  0
 TZM  Var_01    NAM  CAH  CAL  CAG  -67.50  30.0  3
 TZM  Var_02    CAF  NAM  CAH  CAL  112.35  30.0  2

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
 TZM  plan-1  CAH  0.020
 TZM  plan-1  NAM  0.020
 TZM  plan-1  NAJ  0.020
 TZM  plan-1  CAE  0.020
 TZM  plan-1  NAI  0.020
 TZM  plan-1  CAF  0.020
 TZM  plan-1  H9   0.020
 TZM  plan-1  H10  0.020
 TZM  plan-2  CAG  0.020
 TZM  plan-2  CAK  0.020
 TZM  plan-2  NAA  0.020
 TZM  plan-2  CAC  0.020
 TZM  plan-2  CAB  0.020
 TZM  plan-2  CAD  0.020
 TZM  plan-2  CAL  0.020
 TZM  plan-2  CAH  0.020
 TZM  plan-2  H1   0.020
 TZM  plan-2  H4   0.020
 TZM  plan-2  H5   0.020
 TZM  plan-2  H6   0.020
 TZM  plan-3  CAK  0.020
 TZM  plan-3  NAA  0.020
 TZM  plan-3  H2   0.020
 TZM  plan-3  H3   0.020

