# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 17:55:25 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC1=C(Cl)C(=NNC1=O)[N](=O)=O
#
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
 U2W  U2W  "4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one"
  ligand  13  12  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U2W
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
 U2W  C04  C   CR6   0   0.405  3.2386  -7.0606  6.2420
 U2W  C07  C   CR6   0   0.599  4.3002  -4.5615  5.7928
 U2W  C09  C   CR6   0  -0.109  2.8557  -4.7722  5.7700
 U2W  C11  C   CR6   0   0.018  2.3162  -5.9966  5.9919
 U2W  N02  N   N     0   0.354  2.8123  -8.4229  6.5574
 U2W  N05  N   N     0  -0.141  4.5097  -6.9114  6.2445
 U2W  N06  N   NR16  0  -0.486  5.0035  -5.7253  6.0355
 U2W  O01  O   O     0  -0.342  3.4943  -9.3227  6.1469
 U2W  O03  O   O     0  -0.351  1.8201  -8.5336  7.2308
 U2W  O08  O   O     0  -0.409  4.8554  -3.5036  5.6117
 U2W  CL2  CL  CL    0   0.003  1.9138  -3.4070  5.4339
 U2W  CL1  CL  CL    0   0.003  0.6396  -6.2425  5.8906
 U2W  H1   H   HNR6  0   0.457  6.0163  -5.6719  6.0616

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
 U2W  CL2  C09  single  1.692  0.020  1.692
 U2W  O08  C07  double  1.208  0.020  1.208
 U2W  C09  C07  single  1.460  0.020  1.460
 U2W  C09  C11  double  1.356  0.020  1.356
 U2W  C07  N06  single  1.381  0.020  1.381
 U2W  N06  N05  single  1.302  0.020  1.302
 U2W  C11  CL1  single  1.698  0.020  1.698
 U2W  C11  C04  single  1.430  0.020  1.430
 U2W  N05  C04  double  1.280  0.020  1.280
 U2W  C04  N02  single  1.462  0.020  1.462
 U2W  O01  N02  double  1.201  0.020  1.201
 U2W  N02  O03  double  1.204  0.020  1.204
 U2W  N06  H1   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
 U2W  N05  C04  N02  113.44  3.000
 U2W  N02  C04  C11  122.89  3.000
 U2W  N05  C04  C11  123.66  3.000
 U2W  O08  C07  N06  122.01  3.000
 U2W  N06  C07  C09  112.64  3.000
 U2W  O08  C07  C09  125.35  3.000
 U2W  CL2  C09  C11  122.64  3.000
 U2W  C11  C09  C07  121.42  3.000
 U2W  CL2  C09  C07  115.94  3.000
 U2W  CL1  C11  C09  120.92  3.000
 U2W  CL1  C11  C04  122.66  3.000
 U2W  C09  C11  C04  116.34  3.000
 U2W  O03  N02  O01  126.15  3.000
 U2W  O03  N02  C04  116.52  3.000
 U2W  O01  N02  C04  117.31  3.000
 U2W  N06  N05  C04  118.86  3.000
 U2W  H1   N06  N05  114.99  3.000
 U2W  H1   N06  C07  117.94  3.000
 U2W  N05  N06  C07  127.07  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
 U2W  CONST_01  N05  N06  C07  C09     0.00   0.0  0
 U2W  CONST_02  N06  N05  C04  C11     0.00   0.0  0
 U2W  CONST_03  N06  N05  C04  N02   180.00   0.0  0
 U2W  CONST_04  O08  C07  N06  N05   180.00   0.0  0
 U2W  CONST_05  H1   N06  C07  C09   180.00   0.0  0
 U2W  CONST_10  H1   N06  C07  O08     0.00   0.0  0
 U2W  Var_01    C07  C09  C11  C04    -0.23  30.0  1
 U2W  Var_02    C07  N06  N05  C04    -0.48  30.0  1
 U2W  Var_03    N05  C04  C11  C09    -1.07  30.0  1
 U2W  Var_04    N06  C07  C09  C11     1.01  30.0  1
 U2W  Var_05    CL2  C09  C11  C04   179.01  30.0  1
 U2W  Var_06    CL1  C11  C09  C07  -177.10  30.0  1
 U2W  Var_07    N02  C04  C11  C09   177.19  30.0  1
 U2W  Var_08    O08  C07  C09  C11  -179.62  30.0  1
 U2W  Var_09    CL1  C11  C04  N05   175.74  30.0  1
 U2W  Var_10    CL2  C09  C07  N06  -178.28  30.0  1
 U2W  Var_11    H1   N06  N05  C04   179.26  30.0  1
 U2W  Var_12    CL1  C11  C04  N02    -6.00  30.0  1
 U2W  Var_13    CL2  C09  C07  O08     1.08  30.0  1
 U2W  Var_14    CL1  C11  C09  CL2     2.14  30.0  1

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
 U2W  plan-1  C04  0.020
 U2W  plan-1  C11  0.020
 U2W  plan-1  N02  0.020
 U2W  plan-1  N05  0.020
 U2W  plan-1  N06  0.020
 U2W  plan-1  O01  0.020
 U2W  plan-1  O03  0.020
 U2W  plan-2  C07  0.020
 U2W  plan-2  C09  0.020
 U2W  plan-2  N05  0.020
 U2W  plan-2  N06  0.020
 U2W  plan-2  O08  0.020
 U2W  plan-2  H1   0.020

