# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:08:13 2021
#   Inital geometry file: a 34 line input string
#   Ligand name: 6-chlorotetrazolo[1,5-b]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2nnnn2n1
#
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
 W41  W41  6-chlorotetrazolo[1,5-b]pyridazine  ligand  12  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W41
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
 W41  N1  N   N     0  -0.111  -3.2782  14.9057  -1.9155
 W41  N3  N   N     0  -0.222  -5.0174  14.8227  -0.7906
 W41  CL  CL  CL    0  -0.029  -8.2002  14.6762   1.2119
 W41  C   C   CR6   0   0.186  -6.5513  14.7317   0.7659
 W41  N4  N   N     0  -0.197  -6.3053  14.7828  -0.5012
 W41  N2  N   N     0  -0.080  -4.5553  14.8798  -2.0288
 W41  N   N   N     0  -0.337  -2.8734  14.8683  -0.6573
 W41  C3  C   CR56  0   0.563  -3.9730  14.8153   0.0695
 W41  C2  C   CR16  0  -0.228  -4.2572  14.7588   1.4500
 W41  C1  C   CR16  0  -0.206  -5.5667  14.7168   1.7975
 W41  H1  H   HCR6  0   0.332  -3.4593  14.7505   2.1774
 W41  H2  H   HCR6  0   0.328  -5.8765  14.6721   2.8309

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
 W41  N2  N1  aromatic  1.282  0.020  1.282
 W41  N2  N3  aromatic  1.323  0.020  1.323
 W41  N1  N   aromatic  1.322  0.020  1.322
 W41  N3  N4  aromatic  1.321  0.020  1.321
 W41  N3  C3  aromatic  1.353  0.020  1.353
 W41  N   C3  aromatic  1.319  0.020  1.319
 W41  N4  C   aromatic  1.292  0.020  1.292
 W41  C3  C2  aromatic  1.411  0.020  1.411
 W41  C   CL  single    1.709  0.020  1.709
 W41  C   C1  aromatic  1.426  0.020  1.426
 W41  C2  C1  aromatic  1.355  0.020  1.355
 W41  C2  H1  single    0.930  0.020  1.080
 W41  C1  H2  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
 W41  N   N1  N2  112.85  3.000
 W41  C3  N3  N2  109.00  3.000
 W41  C3  N3  N4  127.83  3.000
 W41  N2  N3  N4  123.17  3.000
 W41  C1  C   N4  125.34  3.000
 W41  C1  C   CL  118.49  3.000
 W41  N4  C   CL  116.17  3.000
 W41  C   N4  N3  113.70  3.000
 W41  N3  N2  N1  105.43  3.000
 W41  C3  N   N1  105.68  3.000
 W41  C2  C3  N   135.13  3.000
 W41  C2  C3  N3  117.83  3.000
 W41  N   C3  N3  107.03  3.000
 W41  H1  C2  C1  122.75  3.000
 W41  H1  C2  C3  120.71  3.000
 W41  C1  C2  C3  116.53  3.000
 W41  H2  C1  C2  121.58  3.000
 W41  H2  C1  C   119.65  3.000
 W41  C2  C1  C   118.77  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
 W41  CONST_01  N4  N3  N2  N1  180.00  0.0  0
 W41  CONST_02  C3  N3  N2  N1    0.00  0.0  0
 W41  CONST_03  N3  C3  N   N1    0.00  0.0  0
 W41  CONST_04  C2  C3  N   N1  180.00  0.0  0
 W41  CONST_05  N   N1  N2  N3    0.00  0.0  0
 W41  CONST_06  C1  C   N4  N3    0.00  0.0  0
 W41  CONST_07  C1  C2  C3  N3    0.00  0.0  0
 W41  CONST_08  N2  N3  N4  C   180.00  0.0  0
 W41  CONST_09  C3  N3  N4  C     0.00  0.0  0
 W41  CONST_10  C3  C2  C1  C     0.00  0.0  0
 W41  CONST_11  N   C3  N3  N4  180.00  0.0  0
 W41  CONST_12  C2  C3  N3  N4    0.00  0.0  0
 W41  CONST_13  C2  C1  C   N4    0.00  0.0  0
 W41  CONST_14  C3  N   N1  N2    0.00  0.0  0
 W41  CONST_15  N   C3  N3  N2    0.00  0.0  0
 W41  CONST_16  C2  C3  N3  N2  180.00  0.0  0
 W41  CONST_17  C1  C2  C3  N   180.00  0.0  0
 W41  CONST_18  CL  C   N4  N3  180.00  0.0  0
 W41  CONST_19  C2  C1  C   CL  180.00  0.0  0
 W41  CONST_20  H1  C2  C3  N3  180.00  0.0  0
 W41  CONST_21  H2  C1  C   N4  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
 W41  plan-1  N1  0.020
 W41  plan-1  N3  0.020
 W41  plan-1  CL  0.020
 W41  plan-1  C   0.020
 W41  plan-1  N4  0.020
 W41  plan-1  N2  0.020
 W41  plan-1  N   0.020
 W41  plan-1  C3  0.020
 W41  plan-1  C2  0.020
 W41  plan-1  C1  0.020
 W41  plan-1  H1  0.020
 W41  plan-1  H2  0.020

