# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:39:27 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CC(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
 0J5  0J5  '(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid'  ligand  24  17  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0J5
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
 0J5  O4  O  OH1   0  -0.588  -4.9798  -0.2442  -0.3335
 0J5  C8  C  C     0   0.549  -3.8781  -0.2267   0.4046
 0J5  O3  O  O     0  -0.436  -3.7438  -0.8688   1.4143
 0J5  C7  C  CH2   0  -0.624  -2.8494   0.7319  -0.1379
 0J5  C5  C  CR6   0   0.075  -1.4523   0.1941  -0.1021
 0J5  C6  C  CR6   0   0.369  -0.3378   1.1536   0.0576
 0J5  O2  O  O     0  -0.446  -0.5642   2.3526   0.1792
 0J5  C3  C  CR66  0  -0.366   0.9576   0.5349   0.0470
 0J5  C4  C  CR6   0   0.569   2.1840   1.2820   0.2042
 0J5  O1  O  O     0  -0.441   2.2989   2.4808   0.3634
 0J5  N4  N  N     0  -0.184  -1.2869  -1.0688  -0.2607
 0J5  N3  N  NR16  0  -0.516  -0.0605  -1.5657  -0.2665
 0J5  C2  C  CR66  0   0.564   1.0689  -0.8475  -0.1203
 0J5  N2  N  N     0  -0.518   2.2068  -1.5465  -0.1524
 0J5  C1  C  CR6   0   0.725   3.3184  -0.8604  -0.0091
 0J5  N5  N  NH2   0  -0.814   4.4853  -1.4877  -0.0337
 0J5  N1  N  NR16  0  -0.723   3.3247   0.4850   0.1631
 0J5  H1  H  HOH1  0   0.482  -5.6394  -0.8271   0.0722
 0J5  H2  H  HCH2  0   0.301  -3.1007   1.0395  -1.1551
 0J5  H3  H  HCH2  0   0.309  -2.9014   1.6398   0.4694
 0J5  H5  H  HNH2  0   0.425   4.5037  -2.4882  -0.1360
 0J5  H6  H  HNH2  0   0.427   5.3610  -1.0085   0.0890
 0J5  H7  H  HNR6  0   0.431   4.2083   0.9654   0.2788
 0J5  H4  H  HNR6  0   0.428   0.0044  -2.5665  -0.3842

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
 0J5  N5  C1  single  1.325  0.020  1.325
 0J5  N1  C1  single  1.356  0.020  1.356
 0J5  N1  C4  single  1.392  0.020  1.392
 0J5  C1  N2  double  1.314  0.020  1.314
 0J5  O1  C4  double  1.215  0.020  1.215
 0J5  C4  C3  single  1.445  0.020  1.445
 0J5  N2  C2  single  1.336  0.020  1.336
 0J5  C3  C2  double  1.397  0.020  1.397
 0J5  C3  C6  single  1.436  0.020  1.436
 0J5  C2  N3  single  1.346  0.020  1.346
 0J5  O2  C6  double  1.226  0.020  1.226
 0J5  C6  C5  single  1.479  0.020  1.479
 0J5  N3  N4  single  1.323  0.020  1.323
 0J5  C5  N4  double  1.283  0.020  1.283
 0J5  C5  C7  single  1.497  0.020  1.497
 0J5  C7  C8  single  1.507  0.020  1.507
 0J5  O3  C8  double  1.204  0.020  1.204
 0J5  C8  O4  single  1.326  0.020  1.326
 0J5  O4  H1  single  0.850  0.020  0.980
 0J5  C7  H2  single  0.970  0.020  1.090
 0J5  C7  H3  single  0.970  0.020  1.090
 0J5  N5  H5  single  0.860  0.020  1.020
 0J5  N5  H6  single  0.860  0.020  1.020
 0J5  N1  H7  single  0.860  0.020  1.020
 0J5  N3  H4  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
 0J5  H1  O4  C8  109.89  3.000
 0J5  C7  C8  O3  124.40  3.000
 0J5  O3  C8  O4  123.52  3.000
 0J5  C7  C8  O4  112.03  3.000
 0J5  H3  C7  H2  105.82  3.000
 0J5  H3  C7  C5  109.22  3.000
 0J5  H2  C7  C5  109.76  3.000
 0J5  H3  C7  C8  107.20  3.000
 0J5  H2  C7  C8  110.94  3.000
 0J5  C5  C7  C8  113.56  3.000
 0J5  N4  C5  C6  123.67  3.000
 0J5  N4  C5  C7  118.08  3.000
 0J5  C6  C5  C7  118.20  3.000
 0J5  C3  C6  O2  126.07  3.000
 0J5  O2  C6  C5  120.38  3.000
 0J5  C3  C6  C5  113.55  3.000
 0J5  C2  C3  C4  117.20  3.000
 0J5  C2  C3  C6  119.95  3.000
 0J5  C4  C3  C6  122.84  3.000
 0J5  N1  C4  O1  119.43  3.000
 0J5  O1  C4  C3  127.22  3.000
 0J5  N1  C4  C3  113.35  3.000
 0J5  N3  N4  C5  119.31  3.000
 0J5  H4  N3  C2  119.18  3.000
 0J5  H4  N3  N4  115.61  3.000
 0J5  C2  N3  N4  125.21  3.000
 0J5  N2  C2  N3  115.64  3.000
 0J5  N3  C2  C3  118.30  3.000
 0J5  N2  C2  C3  126.06  3.000
 0J5  C1  N2  C2  116.40  3.000
 0J5  N1  C1  N5  117.89  3.000
 0J5  N1  C1  N2  122.39  3.000
 0J5  N5  C1  N2  119.72  3.000
 0J5  H6  N5  H5  118.06  3.000
 0J5  H6  N5  C1  122.61  3.000
 0J5  H5  N5  C1  119.27  3.000
 0J5  H7  N1  C1  119.29  3.000
 0J5  H7  N1  C4  116.11  3.000
 0J5  C1  N1  C4  124.60  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
 0J5  CONST_01  C1  N1  C4  C3     0.00   0.0  0
 0J5  CONST_02  C1  N2  C2  C3     0.00   0.0  0
 0J5  CONST_03  N4  N3  C2  C3     0.00   0.0  0
 0J5  CONST_04  N2  C1  N1  C4     0.00   0.0  0
 0J5  CONST_05  N2  C2  N3  N4   180.00   0.0  0
 0J5  CONST_06  C1  N2  C2  N3   180.00   0.0  0
 0J5  CONST_07  N1  C1  N2  C2     0.00   0.0  0
 0J5  CONST_08  N5  C1  N1  C4   180.00   0.0  0
 0J5  CONST_09  C1  N1  C4  O1   180.00   0.0  0
 0J5  CONST_10  N5  C1  N2  C2   180.00   0.0  0
 0J5  CONST_11  H7  N1  C4  C3   180.00   0.0  0
 0J5  CONST_12  H4  N3  C2  C3   180.00   0.0  0
 0J5  CONST_13  H5  N5  C1  N2     0.00   0.0  0
 0J5  CONST_14  H6  N5  C1  N2   180.00   0.0  0
 0J5  CONST_15  H1  O4  C8  O3     0.00   0.0  0
 0J5  Var_01    C6  C5  C7  C8  -149.92  30.0  1
 0J5  Var_02    C5  C7  C8  O4  -138.22  30.0  2

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
 0J5  plan-1  C7  0.020
 0J5  plan-1  C5  0.020
 0J5  plan-1  C6  0.020
 0J5  plan-1  O2  0.020
 0J5  plan-1  C3  0.020
 0J5  plan-1  C4  0.020
 0J5  plan-1  O1  0.020
 0J5  plan-1  N4  0.020
 0J5  plan-1  N3  0.020
 0J5  plan-1  C2  0.020
 0J5  plan-1  N2  0.020
 0J5  plan-1  C1  0.020
 0J5  plan-1  N5  0.020
 0J5  plan-1  N1  0.020
 0J5  plan-1  H5  0.020
 0J5  plan-1  H6  0.020
 0J5  plan-1  H7  0.020
 0J5  plan-1  H4  0.020
 0J5  plan-2  O4  0.020
 0J5  plan-2  C8  0.020
 0J5  plan-2  O3  0.020
 0J5  plan-2  C7  0.020
 0J5  plan-2  H1  0.020

