# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 16:29:58 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=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
 0J4  0J4  '(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid'  ligand  26  18  .  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_0J4
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
 0J4  O1   O  O      0  -0.447  -1.7974  -2.5741  -0.5201
 0J4  C4   C  CR6    0   0.560  -1.9655  -1.3946  -0.2773
 0J4  N1   N  NR16   0  -0.723  -3.2531  -0.9343  -0.0070
 0J4  C1   C  CR6    0   0.719  -3.5641   0.3548   0.2790
 0J4  N5   N  NH2    0  -0.817  -4.8361   0.6479   0.5169
 0J4  N2   N  N      0  -0.521  -2.6586   1.3030   0.3300
 0J4  C2   C  CR66   0   0.556  -1.3956   0.9354   0.0783
 0J4  C3   C  CR66   0  -0.378  -0.9634  -0.3581  -0.2291
 0J4  C6   C  CR6    0   0.368   0.4301  -0.6014  -0.4814
 0J4  O2   O  O      0  -0.449   0.9220  -1.6823  -0.7859
 0J4  N3   N  NR16   0  -0.514  -0.4827   1.9169   0.1264
 0J4  N4   N  N      0  -0.205   0.8231   1.7703  -0.0938
 0J4  C5   C  CR6    0   0.110   1.2870   0.6038  -0.3638
 0J4  C7   C  CH1    0  -0.433   2.7529   0.4277  -0.5780
 0J4  C10  C  CH3    0  -0.656   3.5168   1.7431  -0.6919
 0J4  C8   C  C      0   0.438   3.3427  -0.4170   0.5828
 0J4  O4   O  OC    -1  -0.613   4.4292  -0.9812   0.3592
 0J4  O3   O  O      0  -0.602   2.7021  -0.4172   1.6517
 0J4  H1   H  HNH2   0   0.425  -5.5711  -0.0357   0.4590
 0J4  H2   H  HNH2   0   0.422  -5.0908   1.6001   0.7162
 0J4  H5   H  HCH1   0   0.238   2.8939  -0.1323  -1.5075
 0J4  H6   H  HCH3   0   0.229   4.5703   1.5395  -0.8812
 0J4  H7   H  HCH3   0   0.226   3.1419   2.3567  -1.5116
 0J4  H8   H  HCH3   0   0.219   3.4462   2.3340   0.2219
 0J4  H4   H  HNR6   0   0.427  -3.9883  -1.6297  -0.0291
 0J4  H3   H  HNR6   0   0.420  -0.7848   2.8570   0.3347

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
 0J4  N5   C1  single  1.327  0.020  1.327
 0J4  N1   C1  single  1.357  0.020  1.357
 0J4  N1   C4  single  1.394  0.020  1.394
 0J4  C1   N2  double  1.312  0.020  1.312
 0J4  O1   C4  double  1.216  0.020  1.216
 0J4  C4   C3  single  1.443  0.020  1.443
 0J4  N2   C2  single  1.339  0.020  1.339
 0J4  C3   C2  double  1.398  0.020  1.398
 0J4  C3   C6  single  1.437  0.020  1.437
 0J4  C2   N3  single  1.341  0.020  1.341
 0J4  C6   O2  double  1.226  0.020  1.226
 0J4  C6   C5  single  1.483  0.020  1.483
 0J4  N3   N4  single  1.332  0.020  1.332
 0J4  N4   C5  double  1.284  0.020  1.284
 0J4  C5   C7  single  1.492  0.020  1.492
 0J4  C10  C7  single  1.525  0.020  1.525
 0J4  C7   C8  single  1.552  0.020  1.552
 0J4  O3   C8  deloc   1.246  0.020  1.246
 0J4  C8   O4  deloc   1.244  0.020  1.244
 0J4  N5   H1  single  0.860  0.020  1.020
 0J4  N5   H2  single  0.860  0.020  1.020
 0J4  C7   H5  single  0.970  0.020  1.090
 0J4  C10  H6  single  0.970  0.020  1.090
 0J4  C10  H7  single  0.970  0.020  1.090
 0J4  C10  H8  single  0.970  0.020  1.090
 0J4  N1   H4  single  0.860  0.020  1.020
 0J4  N3   H3  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
 0J4  C3   C4   N1   113.45  3.000
 0J4  C3   C4   O1   127.42  3.000
 0J4  N1   C4   O1   119.13  3.000
 0J4  H4   N1   C1   119.40  3.000
 0J4  H4   N1   C4   116.09  3.000
 0J4  C1   N1   C4   124.50  3.000
 0J4  N2   C1   N5   119.67  3.000
 0J4  N2   C1   N1   122.46  3.000
 0J4  N5   C1   N1   117.87  3.000
 0J4  H2   N5   H1   118.04  3.000
 0J4  H2   N5   C1   119.18  3.000
 0J4  H1   N5   C1   122.70  3.000
 0J4  C2   N2   C1   116.43  3.000
 0J4  N3   C2   C3   118.33  3.000
 0J4  N3   C2   N2   115.73  3.000
 0J4  C3   C2   N2   125.93  3.000
 0J4  C6   C3   C2   119.67  3.000
 0J4  C6   C3   C4   123.11  3.000
 0J4  C2   C3   C4   117.22  3.000
 0J4  C5   C6   O2   120.28  3.000
 0J4  C5   C6   C3   114.13  3.000
 0J4  O2   C6   C3   125.59  3.000
 0J4  H3   N3   N4   115.47  3.000
 0J4  H3   N3   C2   119.03  3.000
 0J4  N4   N3   C2   125.49  3.000
 0J4  C5   N4   N3   119.26  3.000
 0J4  C7   C5   N4   119.49  3.000
 0J4  C7   C5   C6   117.41  3.000
 0J4  N4   C5   C6   123.10  3.000
 0J4  H5   C7   C8   107.92  3.000
 0J4  H5   C7   C10  108.26  3.000
 0J4  C8   C7   C10  109.57  3.000
 0J4  H5   C7   C5   108.00  3.000
 0J4  C8   C7   C5   109.28  3.000
 0J4  C10  C7   C5   113.64  3.000
 0J4  H8   C10  H7   107.62  3.000
 0J4  H8   C10  H6   108.02  3.000
 0J4  H7   C10  H6   107.88  3.000
 0J4  H8   C10  C7   111.86  3.000
 0J4  H7   C10  C7   111.67  3.000
 0J4  H6   C10  C7   109.64  3.000
 0J4  O3   C8   O4   127.07  3.000
 0J4  O4   C8   C7   116.37  3.000
 0J4  O3   C8   C7   116.50  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
 0J4  CONST_01  N2  C1  N1  C4    0.00  0.0  0
 0J4  CONST_02  C2  N2  C1  N1    0.00  0.0  0
 0J4  CONST_03  C3  C4  N1  C1    0.00  0.0  0
 0J4  CONST_04  C3  C2  N2  C1    0.00  0.0  0
 0J4  CONST_05  N3  C2  N2  C1  180.00  0.0  0
 0J4  CONST_06  N4  N3  C2  N2  180.00  0.0  0
 0J4  CONST_07  N4  N3  C2  C3    0.00  0.0  0
 0J4  CONST_08  C1  N1  C4  O1  180.00  0.0  0
 0J4  CONST_09  N5  C1  N1  C4  180.00  0.0  0
 0J4  CONST_10  C2  N2  C1  N5  180.00  0.0  0
 0J4  CONST_11  H4  N1  C1  N2  180.00  0.0  0
 0J4  CONST_12  H3  N3  C2  N2    0.00  0.0  0
 0J4  CONST_13  H1  N5  C1  N1    0.00  0.0  0
 0J4  CONST_14  H2  N5  C1  N1  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0J4  chir_01  C7  C5  C10  C8  negativ

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
 0J4  plan-1  O1  0.020
 0J4  plan-1  C4  0.020
 0J4  plan-1  N1  0.020
 0J4  plan-1  C1  0.020
 0J4  plan-1  N5  0.020
 0J4  plan-1  N2  0.020
 0J4  plan-1  C2  0.020
 0J4  plan-1  C3  0.020
 0J4  plan-1  C6  0.020
 0J4  plan-1  O2  0.020
 0J4  plan-1  N3  0.020
 0J4  plan-1  N4  0.020
 0J4  plan-1  C5  0.020
 0J4  plan-1  C7  0.020
 0J4  plan-1  H1  0.020
 0J4  plan-1  H2  0.020
 0J4  plan-1  H4  0.020
 0J4  plan-1  H3  0.020
 0J4  plan-2  C7  0.020
 0J4  plan-2  C8  0.020
 0J4  plan-2  O4  0.020
 0J4  plan-2  O3  0.020

