# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:46:42 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-chloranyl-1~{H}-indazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c2cccc(Cl)c12
#
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
 EQT  EQT  4-chloranyl-1~{H}-indazol-3-amine  ligand  17  11  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EQT
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
 EQT  C2   C   CR5   0   0.367  -0.6611  -1.5002  -0.0595
 EQT  N4   N   NR15  0  -0.565  -2.4003  -0.2608  -0.0078
 EQT  C5   C   CR56  0   0.425  -1.3869   0.6215  -0.0050
 EQT  C6   C   CR16  0  -0.291  -1.3737   2.0220   0.0216
 EQT  C7   C   CR16  0  -0.278  -0.1425   2.6325   0.0077
 EQT  C8   C   CR16  0  -0.247   1.0602   1.8993  -0.0302
 EQT  C11  C   CR56  0  -0.018  -0.2041  -0.1429  -0.0417
 EQT  N1   N   NH2   0  -0.847   0.1035  -2.6390  -0.1685
 EQT  N3   N   N     0  -0.280  -1.9690  -1.5391  -0.0328
 EQT  C9   C   CR6   0  -0.127   1.0235   0.5261  -0.0540
 EQT  CL1  CL  CL    0  -0.131   2.5011  -0.3757  -0.1004
 EQT  H12  H   HNR5  0   0.415  -3.3874  -0.0695   0.0069
 EQT  H15  H   HCR6  0   0.274  -2.2887   2.5976   0.0512
 EQT  H16  H   HCR6  0   0.269  -0.0842   3.7126   0.0264
 EQT  H17  H   HCR6  0   0.277   2.0066   2.4218  -0.0410
 EQT  H14  H   HNH2  0   0.378   0.9758  -2.6092   0.3352
 EQT  H13  H   HNH2  0   0.378  -0.4058  -3.4832   0.0477

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
 EQT  N3   N4   aromatic  1.349  0.020  1.349
 EQT  N3   C2   aromatic  1.309  0.020  1.309
 EQT  N4   C5   aromatic  1.344  0.020  1.344
 EQT  C2   N1   single    1.376  0.020  1.376
 EQT  C2   C11  aromatic  1.432  0.020  1.432
 EQT  C5   C6   aromatic  1.401  0.020  1.401
 EQT  C5   C11  aromatic  1.409  0.020  1.409
 EQT  C6   C7   aromatic  1.374  0.020  1.374
 EQT  C11  C9   aromatic  1.398  0.020  1.398
 EQT  C7   C8   aromatic  1.409  0.020  1.409
 EQT  C9   C8   aromatic  1.374  0.020  1.374
 EQT  C9   CL1  single    1.732  0.020  1.732
 EQT  N4   H12  single    0.860  0.020  1.020
 EQT  C6   H15  single    0.930  0.020  1.080
 EQT  C7   H16  single    0.930  0.020  1.080
 EQT  C8   H17  single    0.930  0.020  1.080
 EQT  N1   H14  single    0.890  0.020  1.040
 EQT  N1   H13  single    0.890  0.020  1.040

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
 EQT  N3   C2   N1   122.16  3.000
 EQT  N1   C2   C11  127.44  3.000
 EQT  N3   C2   C11  110.29  3.000
 EQT  H12  N4   N3   119.63  3.000
 EQT  H12  N4   C5   127.98  3.000
 EQT  N3   N4   C5   112.40  3.000
 EQT  C11  C5   C6   122.35  3.000
 EQT  C11  C5   N4   106.08  3.000
 EQT  C6   C5   N4   131.58  3.000
 EQT  H15  C6   C7   121.45  3.000
 EQT  H15  C6   C5   121.65  3.000
 EQT  C7   C6   C5   116.90  3.000
 EQT  H16  C7   C8   118.29  3.000
 EQT  H16  C7   C6   119.45  3.000
 EQT  C8   C7   C6   122.26  3.000
 EQT  H17  C8   C9   120.41  3.000
 EQT  H17  C8   C7   119.73  3.000
 EQT  C9   C8   C7   119.85  3.000
 EQT  C9   C11  C5   118.54  3.000
 EQT  C9   C11  C2   137.18  3.000
 EQT  C5   C11  C2   104.28  3.000
 EQT  H13  N1   H14  110.76  3.000
 EQT  H13  N1   C2   113.26  3.000
 EQT  H14  N1   C2   114.64  3.000
 EQT  N4   N3   C2   106.96  3.000
 EQT  CL1  C9   C11  120.02  3.000
 EQT  CL1  C9   C8   119.88  3.000
 EQT  C11  C9   C8   120.10  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
 EQT  CONST_01  C5   N4   N3   C2     0.00  0.0  0
 EQT  CONST_02  N4   C5   C11  C2     0.00  0.0  0
 EQT  CONST_03  C6   C5   C11  C2   180.00  0.0  0
 EQT  CONST_04  C8   C9   C11  C2   180.00  0.0  0
 EQT  CONST_05  C11  C2   N3   N4     0.00  0.0  0
 EQT  CONST_06  C7   C6   C5   N4   180.00  0.0  0
 EQT  CONST_07  C9   C11  C5   N4   180.00  0.0  0
 EQT  CONST_08  C8   C7   C6   C5     0.00  0.0  0
 EQT  CONST_09  N3   C2   C11  C5     0.00  0.0  0
 EQT  CONST_10  C8   C9   C11  C5     0.00  0.0  0
 EQT  CONST_11  N3   N4   C5   C6   180.00  0.0  0
 EQT  CONST_12  C9   C11  C5   C6     0.00  0.0  0
 EQT  CONST_13  C9   C8   C7   C6     0.00  0.0  0
 EQT  CONST_14  C11  C5   C6   C7     0.00  0.0  0
 EQT  CONST_15  C11  C9   C8   C7     0.00  0.0  0
 EQT  CONST_16  N3   N4   C5   C11    0.00  0.0  0
 EQT  CONST_17  C9   C11  C2   N3   180.00  0.0  0
 EQT  CONST_18  CL1  C9   C11  C2     0.00  0.0  0
 EQT  CONST_19  N1   C2   N3   N4   180.00  0.0  0
 EQT  CONST_20  N1   C2   C11  C5   180.00  0.0  0
 EQT  CONST_21  CL1  C9   C11  C5   180.00  0.0  0
 EQT  CONST_22  CL1  C9   C8   C7   180.00  0.0  0
 EQT  CONST_23  C9   C11  C2   N1     0.00  0.0  0
 EQT  CONST_24  H12  N4   N3   C2   180.00  0.0  0
 EQT  CONST_25  H15  C6   C5   N4     0.00  0.0  0
 EQT  CONST_26  H16  C7   C6   C5   180.00  0.0  0
 EQT  CONST_27  H17  C8   C7   C6   180.00  0.0  0
 EQT  CONST_29  H13  N1   C2   C11  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
 EQT  plan-1  C2   0.020
 EQT  plan-1  N4   0.020
 EQT  plan-1  C5   0.020
 EQT  plan-1  C6   0.020
 EQT  plan-1  C7   0.020
 EQT  plan-1  C8   0.020
 EQT  plan-1  C11  0.020
 EQT  plan-1  N1   0.020
 EQT  plan-1  N3   0.020
 EQT  plan-1  C9   0.020
 EQT  plan-1  CL1  0.020
 EQT  plan-1  H12  0.020
 EQT  plan-1  H15  0.020
 EQT  plan-1  H16  0.020
 EQT  plan-1  H17  0.020
 EQT  plan-2  C2   0.020
 EQT  plan-2  N1   0.020
 EQT  plan-2  H14  0.020
 EQT  plan-2  H13  0.020

