# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:25:03 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-(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: NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(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
 Z25  Z25  '3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid'  ligand  26  18  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z25
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
 Z25  O3  O  O      0  -0.606   5.1083  -1.0253  -0.0655
 Z25  C9  C  C      0   0.419   4.8871   0.2014  -0.0455
 Z25  O4  O  OC    -1  -0.631   5.7469   1.1074  -0.0475
 Z25  C8  C  CH2    0  -0.591   3.4225   0.6750  -0.0182
 Z25  C7  C  CH2    0  -0.473   2.3932  -0.4387  -0.0043
 Z25  C5  C  CR6    0   0.070   0.9682   0.0166   0.0050
 Z25  C6  C  CR6    0   0.362  -0.0936  -1.0200   0.0034
 Z25  O2  O  O      0  -0.448   0.2052  -2.2098   0.0052
 Z25  C3  C  CR66   0  -0.371  -1.4293  -0.4916  -0.0000
 Z25  C4  C  CR6    0   0.564  -2.6065  -1.3269  -0.0139
 Z25  O1  O  O      0  -0.444  -2.6489  -2.5414  -0.0276
 Z25  N4  N  N      0  -0.203   0.7149   1.2770   0.0135
 Z25  N3  N  NR16   0  -0.510  -0.5484   1.6891   0.0198
 Z25  C2  C  CR66   0   0.559  -1.6284   0.8917   0.0099
 Z25  N2  N  N      0  -0.520  -2.8116   1.5168   0.0103
 Z25  C1  C  CR6    0   0.722  -3.8767   0.7496  -0.0013
 Z25  N5  N  NH2    0  -0.817  -5.0833   1.3001  -0.0048
 Z25  N1  N  NR16   0  -0.723  -3.7979  -0.6046  -0.0117
 Z25  H2  H  HCH2   0   0.227   3.2892   1.3257   0.8518
 Z25  H3  H  HCH2   0   0.227   3.2614   1.3284  -0.8817
 Z25  H4  H  HCH2   0   0.244   2.5338  -1.0969  -0.8663
 Z25  H5  H  HCH2   0   0.243   2.5465  -1.0885   0.8624
 Z25  H7  H  HNH2   0   0.423  -5.1667   2.3024   0.0056
 Z25  H8  H  HNH2   0   0.426  -5.9284   0.7549  -0.0147
 Z25  H9  H  HNR6   0   0.428  -4.6501  -1.1505  -0.0215
 Z25  H6  H  HNR6   0   0.423  -0.6779   2.6902   0.0243

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
 Z25  N5  C1  single  1.326  0.020  1.326
 Z25  N1  C1  single  1.356  0.020  1.356
 Z25  N1  C4  single  1.393  0.020  1.393
 Z25  C1  N2  double  1.313  0.020  1.313
 Z25  O1  C4  double  1.215  0.020  1.215
 Z25  C4  C3  single  1.443  0.020  1.443
 Z25  N2  C2  single  1.338  0.020  1.338
 Z25  C3  C2  double  1.398  0.020  1.398
 Z25  C3  C6  single  1.436  0.020  1.436
 Z25  C2  N3  single  1.343  0.020  1.343
 Z25  O2  C6  double  1.227  0.020  1.227
 Z25  C6  C5  single  1.484  0.020  1.484
 Z25  N3  N4  single  1.329  0.020  1.329
 Z25  C5  N4  double  1.286  0.020  1.286
 Z25  C5  C7  single  1.496  0.020  1.496
 Z25  C7  C8  single  1.517  0.020  1.517
 Z25  O3  C9  deloc   1.247  0.020  1.247
 Z25  C8  C9  single  1.540  0.020  1.540
 Z25  C9  O4  deloc   1.249  0.020  1.249
 Z25  C8  H2  single  0.970  0.020  1.090
 Z25  C8  H3  single  0.970  0.020  1.090
 Z25  C7  H4  single  0.970  0.020  1.090
 Z25  C7  H5  single  0.970  0.020  1.090
 Z25  N5  H7  single  0.860  0.020  1.020
 Z25  N5  H8  single  0.860  0.020  1.020
 Z25  N1  H9  single  0.860  0.020  1.020
 Z25  N3  H6  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
 Z25  C8  C9  O4  115.58  3.000
 Z25  O4  C9  O3  126.27  3.000
 Z25  C8  C9  O3  118.15  3.000
 Z25  H3  C8  H2  104.73  3.000
 Z25  H3  C8  C7  110.23  3.000
 Z25  H2  C8  C7  110.28  3.000
 Z25  H3  C8  C9  108.03  3.000
 Z25  H2  C8  C9  108.23  3.000
 Z25  C7  C8  C9  114.83  3.000
 Z25  H5  C7  H4  104.41  3.000
 Z25  H5  C7  C5  108.01  3.000
 Z25  H4  C7  C5  108.09  3.000
 Z25  H5  C7  C8  110.39  3.000
 Z25  H4  C7  C8  110.34  3.000
 Z25  C5  C7  C8  115.03  3.000
 Z25  N4  C5  C6  122.95  3.000
 Z25  N4  C5  C7  119.08  3.000
 Z25  C6  C5  C7  117.97  3.000
 Z25  C3  C6  O2  125.68  3.000
 Z25  O2  C6  C5  120.21  3.000
 Z25  C3  C6  C5  114.10  3.000
 Z25  C2  C3  C4  117.17  3.000
 Z25  C2  C3  C6  119.77  3.000
 Z25  C4  C3  C6  123.06  3.000
 Z25  N1  C4  O1  119.23  3.000
 Z25  O1  C4  C3  127.36  3.000
 Z25  N1  C4  C3  113.41  3.000
 Z25  N3  N4  C5  119.43  3.000
 Z25  H6  N3  C2  119.07  3.000
 Z25  H6  N3  N4  115.44  3.000
 Z25  C2  N3  N4  125.49  3.000
 Z25  N2  C2  N3  115.71  3.000
 Z25  N3  C2  C3  118.25  3.000
 Z25  N2  C2  C3  126.04  3.000
 Z25  C1  N2  C2  116.39  3.000
 Z25  N1  C1  N5  117.86  3.000
 Z25  N1  C1  N2  122.43  3.000
 Z25  N5  C1  N2  119.71  3.000
 Z25  H8  N5  H7  118.07  3.000
 Z25  H8  N5  C1  122.65  3.000
 Z25  H7  N5  C1  119.28  3.000
 Z25  H9  N1  C1  119.31  3.000
 Z25  H9  N1  C4  116.13  3.000
 Z25  C1  N1  C4  124.56  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
 Z25  CONST_01  C1  N1  C4  C3     0.00   0.0  0
 Z25  CONST_02  C1  N2  C2  C3     0.00   0.0  0
 Z25  CONST_03  N4  N3  C2  C3     0.00   0.0  0
 Z25  CONST_04  N2  C1  N1  C4     0.00   0.0  0
 Z25  CONST_05  N2  C2  N3  N4   180.00   0.0  0
 Z25  CONST_06  C1  N2  C2  N3   180.00   0.0  0
 Z25  CONST_07  N1  C1  N2  C2     0.00   0.0  0
 Z25  CONST_08  N5  C1  N1  C4   180.00   0.0  0
 Z25  CONST_09  C1  N1  C4  O1   180.00   0.0  0
 Z25  CONST_10  N5  C1  N2  C2   180.00   0.0  0
 Z25  CONST_11  H9  N1  C4  C3   180.00   0.0  0
 Z25  CONST_12  H6  N3  C2  C3   180.00   0.0  0
 Z25  CONST_13  H7  N5  C1  N2     0.00   0.0  0
 Z25  CONST_14  H8  N5  C1  N2   180.00   0.0  0
 Z25  Var_01    C6  C5  C7  C8   179.32  30.0  3
 Z25  Var_02    C5  C7  C8  C9  -179.27  30.0  1
 Z25  Var_03    C7  C8  C9  O3     0.61  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
 Z25  plan-1  C7  0.020
 Z25  plan-1  C5  0.020
 Z25  plan-1  C6  0.020
 Z25  plan-1  O2  0.020
 Z25  plan-1  C3  0.020
 Z25  plan-1  C4  0.020
 Z25  plan-1  O1  0.020
 Z25  plan-1  N4  0.020
 Z25  plan-1  N3  0.020
 Z25  plan-1  C2  0.020
 Z25  plan-1  N2  0.020
 Z25  plan-1  C1  0.020
 Z25  plan-1  N5  0.020
 Z25  plan-1  N1  0.020
 Z25  plan-1  H7  0.020
 Z25  plan-1  H8  0.020
 Z25  plan-1  H9  0.020
 Z25  plan-1  H6  0.020
 Z25  plan-2  O3  0.020
 Z25  plan-2  C9  0.020
 Z25  plan-2  O4  0.020
 Z25  plan-2  C8  0.020

