# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 11:43:22 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 1H-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1nnc2ccccc12
#
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
 0CT  0CT  '1H-benzotriazole         '  ligand  14  9  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0CT
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
 0CT  NAF  N  NR15  0  -0.528  -1.4925   1.0469   0.0201
 0CT  CAH  C  CR56  0   0.362  -0.1802   0.7228   0.0045
 0CT  CAC  C  CR16  0  -0.287   1.0079   1.4577  -0.0157
 0CT  CAA  C  CR16  0  -0.264   2.1716   0.7224  -0.0269
 0CT  CAB  C  CR16  0  -0.267   2.1671  -0.6900  -0.0184
 0CT  CAD  C  CR16  0  -0.291   0.9926  -1.4059   0.0011
 0CT  CAI  C  CR56  0   0.138  -0.2006  -0.6743   0.0129
 0CT  NAG  N  N     0  -0.329  -1.5054  -1.0796   0.0328
 0CT  NAE  N  N     0  -0.053  -2.2488  -0.0405   0.0369
 0CT  H1   H  HNR5  0   0.434  -1.9261   1.9583   0.0231
 0CT  H2   H  HCR6  0   0.281   1.0161   2.5388  -0.0225
 0CT  H3   H  HCR6  0   0.268   3.1215   1.2404  -0.0429
 0CT  H4   H  HCR6  0   0.265   3.1130  -1.2148  -0.0275
 0CT  H5   H  HCR6  0   0.272   0.9880  -2.4874   0.0075

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
 0CT  NAF  NAE  aromatic  1.325  0.020  1.325
 0CT  NAF  CAH  aromatic  1.352  0.020  1.352
 0CT  CAC  CAH  aromatic  1.397  0.020  1.397
 0CT  CAC  CAA  aromatic  1.377  0.020  1.377
 0CT  NAE  NAG  aromatic  1.278  0.020  1.278
 0CT  CAH  CAI  aromatic  1.397  0.020  1.397
 0CT  CAA  CAB  aromatic  1.412  0.020  1.412
 0CT  NAG  CAI  aromatic  1.366  0.020  1.366
 0CT  CAI  CAD  aromatic  1.400  0.020  1.400
 0CT  CAB  CAD  aromatic  1.376  0.020  1.376
 0CT  NAF  H1   single    0.860  0.020  1.020
 0CT  CAC  H2   single    0.930  0.020  1.080
 0CT  CAA  H3   single    0.930  0.020  1.080
 0CT  CAB  H4   single    0.930  0.020  1.080
 0CT  CAD  H5   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
 0CT  H1   NAF  NAE  119.73  3.000
 0CT  H1   NAF  CAH  129.32  3.000
 0CT  NAE  NAF  CAH  110.95  3.000
 0CT  CAI  CAH  CAC  122.58  3.000
 0CT  CAI  CAH  NAF  103.04  3.000
 0CT  CAC  CAH  NAF  134.39  3.000
 0CT  H2   CAC  CAA  121.85  3.000
 0CT  H2   CAC  CAH  122.18  3.000
 0CT  CAA  CAC  CAH  115.98  3.000
 0CT  H3   CAA  CAB  118.79  3.000
 0CT  H3   CAA  CAC  119.11  3.000
 0CT  CAB  CAA  CAC  122.09  3.000
 0CT  H4   CAB  CAD  119.61  3.000
 0CT  H4   CAB  CAA  118.83  3.000
 0CT  CAD  CAB  CAA  121.55  3.000
 0CT  H5   CAD  CAI  121.26  3.000
 0CT  H5   CAD  CAB  121.61  3.000
 0CT  CAI  CAD  CAB  117.12  3.000
 0CT  NAG  CAI  CAD  131.23  3.000
 0CT  CAD  CAI  CAH  120.68  3.000
 0CT  NAG  CAI  CAH  108.10  3.000
 0CT  NAE  NAG  CAI  108.32  3.000
 0CT  NAG  NAE  NAF  109.60  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
 0CT  CONST_01  CAI  NAG  NAE  NAF    0.00  0.0  0
 0CT  CONST_02  CAA  CAC  CAH  NAF  180.00  0.0  0
 0CT  CONST_03  NAG  CAI  CAH  NAF    0.00  0.0  0
 0CT  CONST_04  CAD  CAI  CAH  NAF  180.00  0.0  0
 0CT  CONST_05  NAG  NAE  NAF  CAH    0.00  0.0  0
 0CT  CONST_06  CAB  CAA  CAC  CAH    0.00  0.0  0
 0CT  CONST_07  NAE  NAG  CAI  CAH    0.00  0.0  0
 0CT  CONST_08  CAB  CAD  CAI  CAH    0.00  0.0  0
 0CT  CONST_09  NAE  NAF  CAH  CAC  180.00  0.0  0
 0CT  CONST_10  NAG  CAI  CAH  CAC  180.00  0.0  0
 0CT  CONST_11  CAD  CAI  CAH  CAC    0.00  0.0  0
 0CT  CONST_12  CAD  CAB  CAA  CAC    0.00  0.0  0
 0CT  CONST_13  CAI  CAH  CAC  CAA    0.00  0.0  0
 0CT  CONST_14  CAI  CAD  CAB  CAA    0.00  0.0  0
 0CT  CONST_15  NAG  CAI  CAD  CAB  180.00  0.0  0
 0CT  CONST_16  NAE  NAG  CAI  CAD  180.00  0.0  0
 0CT  CONST_17  NAE  NAF  CAH  CAI    0.00  0.0  0
 0CT  CONST_18  H2   CAC  CAH  NAF    0.00  0.0  0
 0CT  CONST_19  H3   CAA  CAC  CAH  180.00  0.0  0
 0CT  CONST_20  H5   CAD  CAI  CAH  180.00  0.0  0
 0CT  CONST_21  H1   NAF  CAH  CAC    0.00  0.0  0
 0CT  CONST_22  H4   CAB  CAA  CAC  180.00  0.0  0

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
 0CT  plan-1  NAF  0.020
 0CT  plan-1  CAH  0.020
 0CT  plan-1  CAC  0.020
 0CT  plan-1  CAA  0.020
 0CT  plan-1  CAB  0.020
 0CT  plan-1  CAD  0.020
 0CT  plan-1  CAI  0.020
 0CT  plan-1  NAG  0.020
 0CT  plan-1  NAE  0.020
 0CT  plan-1  H1   0.020
 0CT  plan-1  H2   0.020
 0CT  plan-1  H3   0.020
 0CT  plan-1  H4   0.020
 0CT  plan-1  H5   0.020

