# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 14:27:04 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC1=C(Cl)C(=O)N(C)N=C1
#
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
 82I  82I  4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one  ligand  19  11  .  2022-07-23  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_82I
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
 82I  C01  C   CH3   0  -0.539   3.1485   1.6615  -0.0094
 82I  N05  N   NH1   0  -0.671   2.3018   0.4920   0.0174
 82I  C07  C   CR6   0   0.476   0.9659   0.5207   0.0051
 82I  C08  C   CR16  0  -0.170   0.2566   1.7686  -0.0371
 82I  N10  N   N     0  -0.186  -1.0288   1.8550  -0.0556
 82I  N11  N   NR6   0  -0.340  -1.7622   0.7614  -0.0335
 82I  C12  C   CH3   0  -0.509  -3.2036   0.9460  -0.0571
 82I  C16  C   CR6   0   0.590  -1.2598  -0.5313   0.0160
 82I  O17  O   O     0  -0.501  -2.0212  -1.4917   0.0423
 82I  C18  C   CR6   0  -0.296   0.1651  -0.6010   0.0305
 82I  CL1  CL  CL    0  -0.095   0.8615  -2.1757   0.0829
 82I  H1   H   HCH3  0   0.247   3.0001   2.2554  -0.9129
 82I  H2   H   HCH3  0   0.247   2.9887   2.3045   0.8577
 82I  H3   H   HCH3  0   0.272   4.1812   1.3276   0.0063
 82I  H4   H   HCR6  0   0.300   0.7884   2.7101  -0.0577
 82I  H5   H   HCH3  0   0.256  -3.6589   0.5753   0.8599
 82I  H6   H   HCH3  0   0.263  -3.3979   2.0090  -0.1500
 82I  H7   H   HCH3  0   0.256  -3.6450   0.4238  -0.9036
 82I  H9   H   HNH1  0   0.401   2.7532  -0.4068   0.0512

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
 82I  C12  N11  single  1.453  0.020  1.453
 82I  O17  C16  double  1.226  0.020  1.226
 82I  N11  C16  single  1.388  0.020  1.388
 82I  N11  N10  single  1.317  0.020  1.317
 82I  C16  C18  single  1.427  0.020  1.427
 82I  N10  C08  double  1.288  0.020  1.288
 82I  C18  CL1  single  1.723  0.020  1.723
 82I  C18  C07  double  1.378  0.020  1.378
 82I  C08  C07  single  1.436  0.020  1.436
 82I  C07  N05  single  1.336  0.020  1.336
 82I  N05  C01  single  1.444  0.020  1.444
 82I  C01  H1   single  0.970  0.020  1.090
 82I  C01  H2   single  0.970  0.020  1.090
 82I  C01  H3   single  0.970  0.020  1.090
 82I  C08  H4   single  0.930  0.020  1.080
 82I  C12  H5   single  0.970  0.020  1.090
 82I  C12  H6   single  0.970  0.020  1.090
 82I  C12  H7   single  0.970  0.020  1.090
 82I  N05  H9   single  0.860  0.020  1.020

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
 82I  H3   C01  H2   108.00  3.000
 82I  H3   C01  H1   107.98  3.000
 82I  H2   C01  H1   108.50  3.000
 82I  H3   C01  N05  107.97  3.000
 82I  H2   C01  N05  112.13  3.000
 82I  H1   C01  N05  112.11  3.000
 82I  H9   N05  C07  117.90  3.000
 82I  H9   N05  C01  117.45  3.000
 82I  C07  N05  C01  124.65  3.000
 82I  C18  C07  C08  114.88  3.000
 82I  C08  C07  N05  120.84  3.000
 82I  C18  C07  N05  124.28  3.000
 82I  H4   C08  N10  115.59  3.000
 82I  H4   C08  C07  120.95  3.000
 82I  N10  C08  C07  123.46  3.000
 82I  N11  N10  C08  119.98  3.000
 82I  C16  N11  C12  118.55  3.000
 82I  C16  N11  N10  124.92  3.000
 82I  C12  N11  N10  116.53  3.000
 82I  H7   C12  H6   109.33  3.000
 82I  H7   C12  H5   108.80  3.000
 82I  H6   C12  H5   109.32  3.000
 82I  H7   C12  N11  110.73  3.000
 82I  H6   C12  N11  107.67  3.000
 82I  H5   C12  N11  110.96  3.000
 82I  C18  C16  O17  125.58  3.000
 82I  C18  C16  N11  114.05  3.000
 82I  O17  C16  N11  120.37  3.000
 82I  CL1  C18  C16  116.66  3.000
 82I  CL1  C18  C07  120.63  3.000
 82I  C16  C18  C07  122.70  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
 82I  CONST_01  C18  C16  N11  N10     0.00   0.0  0
 82I  CONST_02  O17  C16  N11  N10   180.00   0.0  0
 82I  CONST_03  C18  C16  N11  C12   180.00   0.0  0
 82I  CONST_04  O17  C16  N11  C12     0.00   0.0  0
 82I  Var_01    C18  C07  N05  C01   179.99  30.0  2
 82I  Var_02    H5   C12  N11  N10  -116.28  30.0  3
 82I  Var_03    H1   C01  N05  C07   -61.03  30.0  3

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
 82I  plan-1  N05  0.020
 82I  plan-1  C07  0.020
 82I  plan-1  C08  0.020
 82I  plan-1  N10  0.020
 82I  plan-1  N11  0.020
 82I  plan-1  C12  0.020
 82I  plan-1  C16  0.020
 82I  plan-1  O17  0.020
 82I  plan-1  C18  0.020
 82I  plan-1  CL1  0.020
 82I  plan-1  H4   0.020

