# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 11:52:36 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 5,7-dichloro-1H-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(Cl)c2[nH]nnc2c1
#
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
 0CU  0CU  5,7-dichloro-1H-benzotriazole  ligand  14  11  .  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_0CU
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
 0CU  CAK  C   CR56  0   0.486   1.1539  -0.2103  0.0204
 0CU  NAG  N   NR15  0  -0.529   2.4315  -0.6400  0.0202
 0CU  NAE  N   N     0  -0.034   2.4762  -1.9630  0.0162
 0CU  NAF  N   N     0  -0.319   1.2902  -2.4354  0.0144
 0CU  CAJ  C   CR56  0   0.139   0.4112  -1.3907  0.0167
 0CU  CAD  C   CR16  0  -0.252  -0.9863  -1.3732  0.0163
 0CU  CAH  C   CR6   0  -0.057  -1.5747  -0.1327  0.0202
 0CU  CLA  CL  CL    0  -0.106  -3.3009  -0.0110  0.0201
 0CU  CAC  C   CR16  0  -0.203  -0.8375   1.0696  0.0232
 0CU  CAI  C   CR6   0  -0.098   0.5350   1.0386  0.0235
 0CU  CLB  CL  CL    0  -0.077   1.4800   2.4737  0.0277
 0CU  H1   H   HNR5  0   0.441   3.2898  -0.1077  0.0213
 0CU  H2   H   HCR6  0   0.301  -1.5657  -2.2854  0.0134
 0CU  H3   H   HCR6  0   0.310  -1.3567   2.0179  0.0250

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
 0CU  CLB  CAI  single    1.718  0.020  1.718
 0CU  NAG  NAE  aromatic  1.324  0.020  1.324
 0CU  NAG  CAK  aromatic  1.348  0.020  1.348
 0CU  NAE  NAF  aromatic  1.277  0.020  1.277
 0CU  CAI  CAK  aromatic  1.394  0.020  1.394
 0CU  CAI  CAC  aromatic  1.373  0.020  1.373
 0CU  CAK  CAJ  aromatic  1.395  0.020  1.395
 0CU  NAF  CAJ  aromatic  1.365  0.020  1.365
 0CU  CAC  CAH  aromatic  1.410  0.020  1.410
 0CU  CAJ  CAD  aromatic  1.398  0.020  1.398
 0CU  CAH  CAD  aromatic  1.373  0.020  1.373
 0CU  CAH  CLA  single    1.731  0.020  1.731
 0CU  NAG  H1   single    0.860  0.020  1.020
 0CU  CAD  H2   single    0.930  0.020  1.080
 0CU  CAC  H3   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
 0CU  CAI  CAK  CAJ  121.46  3.000
 0CU  CAJ  CAK  NAG  103.59  3.000
 0CU  CAI  CAK  NAG  134.95  3.000
 0CU  H1   NAG  NAE  119.87  3.000
 0CU  H1   NAG  CAK  129.60  3.000
 0CU  NAE  NAG  CAK  110.52  3.000
 0CU  NAF  NAE  NAG  109.78  3.000
 0CU  CAJ  NAF  NAE  108.36  3.000
 0CU  CAD  CAJ  NAF  130.79  3.000
 0CU  CAD  CAJ  CAK  121.46  3.000
 0CU  NAF  CAJ  CAK  107.74  3.000
 0CU  H2   CAD  CAH  122.20  3.000
 0CU  H2   CAD  CAJ  121.71  3.000
 0CU  CAH  CAD  CAJ  116.09  3.000
 0CU  CAC  CAH  CLA  117.48  3.000
 0CU  CLA  CAH  CAD  119.41  3.000
 0CU  CAC  CAH  CAD  123.11  3.000
 0CU  H3   CAC  CAI  119.99  3.000
 0CU  H3   CAC  CAH  119.79  3.000
 0CU  CAI  CAC  CAH  120.22  3.000
 0CU  CLB  CAI  CAC  122.07  3.000
 0CU  CAC  CAI  CAK  117.66  3.000
 0CU  CLB  CAI  CAK  120.27  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
 0CU  CONST_01  NAF  NAE  NAG  CAK    0.00  0.0  0
 0CU  CONST_02  CAH  CAC  CAI  CAK    0.00  0.0  0
 0CU  CONST_03  NAE  NAF  CAJ  CAK    0.00  0.0  0
 0CU  CONST_04  CAH  CAD  CAJ  CAK    0.00  0.0  0
 0CU  CONST_05  CAJ  NAF  NAE  NAG    0.00  0.0  0
 0CU  CONST_06  CAC  CAI  CAK  NAG  180.00  0.0  0
 0CU  CONST_07  NAF  CAJ  CAK  NAG    0.00  0.0  0
 0CU  CONST_08  CAD  CAJ  CAK  NAG  180.00  0.0  0
 0CU  CONST_09  CAI  CAK  NAG  NAE  180.00  0.0  0
 0CU  CONST_10  CAJ  CAK  NAG  NAE    0.00  0.0  0
 0CU  CONST_11  CAD  CAJ  NAF  NAE  180.00  0.0  0
 0CU  CONST_12  CAI  CAK  CAJ  NAF  180.00  0.0  0
 0CU  CONST_13  CAH  CAD  CAJ  NAF  180.00  0.0  0
 0CU  CONST_14  CAC  CAI  CAK  CAJ    0.00  0.0  0
 0CU  CONST_15  CAC  CAH  CAD  CAJ    0.00  0.0  0
 0CU  CONST_16  CAI  CAK  CAJ  CAD    0.00  0.0  0
 0CU  CONST_17  CAI  CAC  CAH  CAD    0.00  0.0  0
 0CU  CONST_18  CLB  CAI  CAK  NAG    0.00  0.0  0
 0CU  CONST_19  CLB  CAI  CAK  CAJ  180.00  0.0  0
 0CU  CONST_20  CLA  CAH  CAD  CAJ  180.00  0.0  0
 0CU  CONST_21  CLB  CAI  CAC  CAH  180.00  0.0  0
 0CU  CONST_22  CAI  CAC  CAH  CLA  180.00  0.0  0
 0CU  CONST_23  H3   CAC  CAI  CAK  180.00  0.0  0
 0CU  CONST_24  H2   CAD  CAJ  CAK  180.00  0.0  0
 0CU  CONST_25  H1   NAG  NAE  NAF  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
 0CU  plan-1  CAK  0.020
 0CU  plan-1  NAG  0.020
 0CU  plan-1  NAE  0.020
 0CU  plan-1  NAF  0.020
 0CU  plan-1  CAJ  0.020
 0CU  plan-1  CAD  0.020
 0CU  plan-1  CAH  0.020
 0CU  plan-1  CLA  0.020
 0CU  plan-1  CAC  0.020
 0CU  plan-1  CAI  0.020
 0CU  plan-1  CLB  0.020
 0CU  plan-1  H1   0.020
 0CU  plan-1  H2   0.020
 0CU  plan-1  H3   0.020

