# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 22:24:47 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  23  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OC    -1  -0.818  -4.5931   1.1781   0.9749
 0J5  C8  C  C      0   0.376  -3.5437   0.5152   0.8921
 0J5  O3  O  O      0  -0.416  -2.9655  -0.0992   1.8057
 0J5  C7  C  CH2    0  -0.636  -2.9141   0.4060  -0.5173
 0J5  C5  C  CR6    0   0.077  -1.4974  -0.0380  -0.4567
 0J5  C6  C  CR6    0   0.413  -0.4977   0.9052   0.0943
 0J5  O2  O  O      0  -0.336  -0.8434   2.0226   0.4635
 0J5  C3  C  CR66   0  -0.443   0.8428   0.3897   0.1199
 0J5  C4  C  CR6    0   0.560   1.9695   1.1481   0.6069
 0J5  O1  O  O      0  -0.435   1.9614   2.2805   1.0493
 0J5  N4  N  N      0  -0.200  -1.1987  -1.2124  -0.8861
 0J5  N3  N  NR16   0  -0.443   0.0659  -1.6247  -0.8171
 0J5  C2  C  CR66   0   0.602   1.0959  -0.9029  -0.3489
 0J5  N2  N  N      0  -0.454   2.2914  -1.5053  -0.3838
 0J5  C1  C  CR6    0   0.632   3.3104  -0.8080   0.0606
 0J5  N5  N  NH2    0  -0.840   4.5257  -1.3413   0.0556
 0J5  N1  N  NR16   0  -0.691   3.1761   0.4552   0.5366
 0J5  H2  H  HCH2   0   0.309  -3.4902  -0.3194  -1.0984
 0J5  H3  H  HCH2   0   0.248  -2.9933   1.3634  -1.0367
 0J5  H5  H  HNH2   0   0.376   4.6539  -2.2697  -0.3091
 0J5  H6  H  HNH2   0   0.365   5.3408  -0.8333   0.3532
 0J5  H7  H  HNR6   0   0.356   3.9949   0.9506   0.8665
 0J5  H4  H  HNR6   0   0.397   0.2397  -2.5535  -1.1721

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  1.327  0.020  1.327
 0J5  N1  C1  single  1.357  0.020  1.357
 0J5  N1  C4  single  1.393  0.020  1.393
 0J5  C1  N2  double  1.312  0.020  1.312
 0J5  O1  C4  double  1.216  0.020  1.216
 0J5  C4  C3  single  1.443  0.020  1.443
 0J5  N2  C2  single  1.339  0.020  1.339
 0J5  C3  C2  double  1.398  0.020  1.398
 0J5  C3  C6  single  1.436  0.020  1.436
 0J5  C2  N3  single  1.342  0.020  1.342
 0J5  O2  C6  double  1.227  0.020  1.227
 0J5  C6  C5  single  1.481  0.020  1.481
 0J5  N3  N4  single  1.332  0.020  1.332
 0J5  C5  N4  double  1.286  0.020  1.286
 0J5  C5  C7  single  1.486  0.020  1.486
 0J5  C7  C8  single  1.547  0.020  1.547
 0J5  O3  C8  deloc   1.244  0.020  1.244
 0J5  C8  O4  deloc   1.244  0.020  1.244
 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  C7  C8  O3  116.43  3.000
 0J5  O3  C8  O4  127.34  3.000
 0J5  C7  C8  O4  116.20  3.000
 0J5  H3  C7  H2  106.89  3.000
 0J5  H3  C7  C5  110.52  3.000
 0J5  H2  C7  C5  109.01  3.000
 0J5  H3  C7  C8  109.98  3.000
 0J5  H2  C7  C8  108.45  3.000
 0J5  C5  C7  C8  111.83  3.000
 0J5  N4  C5  C6  123.32  3.000
 0J5  N4  C5  C7  118.74  3.000
 0J5  C6  C5  C7  117.94  3.000
 0J5  C3  C6  O2  125.78  3.000
 0J5  O2  C6  C5  120.13  3.000
 0J5  C3  C6  C5  114.08  3.000
 0J5  C2  C3  C4  117.24  3.000
 0J5  C2  C3  C6  119.66  3.000
 0J5  C4  C3  C6  123.10  3.000
 0J5  N1  C4  O1  119.17  3.000
 0J5  O1  C4  C3  127.39  3.000
 0J5  N1  C4  C3  113.44  3.000
 0J5  N3  N4  C5  119.08  3.000
 0J5  H4  N3  C2  119.04  3.000
 0J5  H4  N3  N4  115.48  3.000
 0J5  C2  N3  N4  125.47  3.000
 0J5  N2  C2  N3  115.72  3.000
 0J5  N3  C2  C3  118.38  3.000
 0J5  N2  C2  C3  125.89  3.000
 0J5  C1  N2  C2  116.44  3.000
 0J5  N1  C1  N5  117.79  3.000
 0J5  N1  C1  N2  122.46  3.000
 0J5  N5  C1  N2  119.75  3.000
 0J5  H6  N5  H5  118.06  3.000
 0J5  H6  N5  C1  122.56  3.000
 0J5  H5  N5  C1  119.28  3.000
 0J5  H7  N1  C1  119.34  3.000
 0J5  H7  N1  C4  116.15  3.000
 0J5  C1  N1  C4  124.51  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  Var_01    C6  C5  C7  C8  -69.78  30.0  3
 0J5  Var_02    C5  C7  C8  O4  163.02  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

