# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 15:07:27 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: ~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(Nc2[nH]nnc2)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
 C82  C82  ~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine  ligand  20  13  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C82
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
 C82  N   N   NH1   0  -0.778   1.3487  -1.1496   0.1905
 C82  C   C   CR16  0  -0.344  -0.3026   0.5374  -0.4521
 C82  C2  C   CR6   0  -0.067  -2.6352   0.0216  -0.2237
 C82  C1  C   CR16  0  -0.198  -1.6330   0.9076  -0.5785
 C82  C3  C   CR16  0  -0.200  -2.3165  -1.2395   0.2585
 C82  C4  C   CR16  0  -0.344  -0.9899  -1.6034   0.3959
 C82  C5  C   CR6   0   0.374   0.0368  -0.7226   0.0430
 C82  C6  C   CR5   0   0.507   2.4745  -0.3851   0.0400
 C82  N3  N   NR15  0  -0.466   2.6493   0.8473   0.5556
 C82  N2  N   N     0  -0.101   3.8631   1.3168   0.2908
 C82  N1  N   N     0  -0.292   4.4930   0.4081  -0.3631
 C82  C7  C   CR15  0  -0.210   3.6859  -0.6554  -0.5555
 C82  H5  H   HNH1  0   0.418   1.5005  -2.1455   0.2003
 C82  H1  H   HCR6  0   0.278   0.4556   1.2417  -0.7669
 C82  H2  H   HCR6  0   0.283  -1.8776   1.8867  -0.9674
 C82  H3  H   HCR6  0   0.282  -3.0951  -1.9376   0.5353
 C82  H4  H   HCR6  0   0.279  -0.7466  -2.5852   0.7829
 C82  H   H   HNR5  0   0.436   2.0044   1.4042   1.0975
 C82  H6  H   HCR5  0   0.283   3.9951  -1.5405  -1.0864
 C82  CL  CL  CL    0  -0.139  -4.2985   0.4879  -0.3860

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
 C82  C1  C   aromatic  1.387  0.020  1.387
 C82  C1  C2  aromatic  1.384  0.020  1.384
 C82  C   C5  aromatic  1.396  0.020  1.396
 C82  C2  CL  single    1.735  0.020  1.735
 C82  C2  C3  aromatic  1.387  0.020  1.387
 C82  C3  C4  aromatic  1.382  0.020  1.382
 C82  C5  C4  aromatic  1.398  0.020  1.398
 C82  C5  N   single    1.388  0.020  1.388
 C82  N   C6  single    1.369  0.020  1.369
 C82  C7  C6  aromatic  1.377  0.020  1.377
 C82  C7  N1  aromatic  1.349  0.020  1.349
 C82  C6  N3  aromatic  1.347  0.020  1.347
 C82  N1  N2  aromatic  1.285  0.020  1.285
 C82  N3  N2  aromatic  1.328  0.020  1.328
 C82  N   H5  single    0.860  0.020  1.020
 C82  C   H1  single    0.930  0.020  1.080
 C82  C1  H2  single    0.930  0.020  1.080
 C82  C3  H3  single    0.930  0.020  1.080
 C82  C4  H4  single    0.930  0.020  1.080
 C82  N3  H   single    0.860  0.020  1.020
 C82  C7  H6  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
 C82  H5  N   C6  115.41  3.000
 C82  H5  N   C5  116.60  3.000
 C82  C6  N   C5  126.44  3.000
 C82  H1  C   C5  121.38  3.000
 C82  H1  C   C1  118.17  3.000
 C82  C5  C   C1  120.44  3.000
 C82  C3  C2  C1  120.32  3.000
 C82  C3  C2  CL  119.81  3.000
 C82  C1  C2  CL  119.88  3.000
 C82  H2  C1  C2  120.53  3.000
 C82  H2  C1  C   119.44  3.000
 C82  C2  C1  C   120.03  3.000
 C82  H3  C3  C4  119.69  3.000
 C82  H3  C3  C2  120.68  3.000
 C82  C4  C3  C2  119.62  3.000
 C82  H4  C4  C5  119.76  3.000
 C82  H4  C4  C3  119.32  3.000
 C82  C5  C4  C3  120.92  3.000
 C82  C4  C5  C   118.67  3.000
 C82  C4  C5  N   118.27  3.000
 C82  C   C5  N   123.05  3.000
 C82  C7  C6  N3  103.36  3.000
 C82  N3  C6  N   125.13  3.000
 C82  C7  C6  N   131.41  3.000
 C82  H   N3  N2  119.71  3.000
 C82  H   N3  C6  128.83  3.000
 C82  N2  N3  C6  111.45  3.000
 C82  N1  N2  N3  107.43  3.000
 C82  C7  N1  N2  109.69  3.000
 C82  H6  C7  N1  123.11  3.000
 C82  H6  C7  C6  128.83  3.000
 C82  N1  C7  C6  108.06  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
 C82  CONST_01  C3  C2  C1  C      0.00   0.0  0
 C82  CONST_02  C3  C4  C5  C      0.00   0.0  0
 C82  CONST_03  C5  C   C1  C2     0.00   0.0  0
 C82  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 C82  CONST_05  C4  C5  C   C1     0.00   0.0  0
 C82  CONST_06  C4  C3  C2  C1     0.00   0.0  0
 C82  CONST_07  N2  N1  C7  C6     0.00   0.0  0
 C82  CONST_08  N1  N2  N3  C6     0.00   0.0  0
 C82  CONST_09  N1  C7  C6  N3     0.00   0.0  0
 C82  CONST_10  C7  N1  N2  N3     0.00   0.0  0
 C82  CONST_11  C7  C6  N3  N2     0.00   0.0  0
 C82  CONST_12  C1  C   C5  N    180.00   0.0  0
 C82  CONST_13  C3  C4  C5  N    180.00   0.0  0
 C82  CONST_14  N1  C7  C6  N    180.00   0.0  0
 C82  CONST_15  N2  N3  C6  N    180.00   0.0  0
 C82  CONST_16  CL  C2  C1  C    180.00   0.0  0
 C82  CONST_17  C4  C3  C2  CL   180.00   0.0  0
 C82  CONST_18  H4  C4  C5  C    180.00   0.0  0
 C82  CONST_19  H1  C   C1  C2   180.00   0.0  0
 C82  CONST_20  H3  C3  C2  C1   180.00   0.0  0
 C82  CONST_21  H2  C1  C2  C3   180.00   0.0  0
 C82  CONST_22  H6  C7  C6  N3   180.00   0.0  0
 C82  CONST_23  H   N3  N2  N1   180.00   0.0  0
 C82  Var_01    C6  N   C5  C      8.37  30.0  2
 C82  Var_02    C7  C6  N   C5  -138.74  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
 C82  plan-1  N   0.020
 C82  plan-1  C6  0.020
 C82  plan-1  N3  0.020
 C82  plan-1  N2  0.020
 C82  plan-1  N1  0.020
 C82  plan-1  C7  0.020
 C82  plan-1  H   0.020
 C82  plan-1  H6  0.020
 C82  plan-2  N   0.020
 C82  plan-2  C   0.020
 C82  plan-2  C2  0.020
 C82  plan-2  C1  0.020
 C82  plan-2  C3  0.020
 C82  plan-2  C4  0.020
 C82  plan-2  C5  0.020
 C82  plan-2  H1  0.020
 C82  plan-2  H2  0.020
 C82  plan-2  H3  0.020
 C82  plan-2  H4  0.020
 C82  plan-2  CL  0.020

