# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 02:02:52 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: (2R)-2-(7-amino-1-methyl-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=NN(C)C2=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
 B52  B52  '(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid'  ligand  30  19  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B52
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
 B52  C2    C  CR66  0   0.600  -1.3846   0.7657  -0.0064
 B52  C3    C  CR6   0   0.724  -3.5210   0.0657   0.2307
 B52  C4    C  CR6   0   0.564  -1.8175  -1.6263  -0.1277
 B52  C1    C  CR66  0  -0.356  -0.8770  -0.5298  -0.1718
 B52  C17   C  C     0   0.558   3.3707  -0.4618   0.4906
 B52  O19   O  O     0  -0.443   3.0157  -0.4366   1.6428
 B52  C15   C  CH1   0  -0.430   2.7774   0.4156  -0.5908
 B52  C16   C  CH3   0  -0.657   3.5021   1.7617  -0.5931
 B52  C11   C  CR6   0   0.091   1.2974   0.5228  -0.3671
 B52  C12   C  CR6   0   0.378   0.5262  -0.7300  -0.3673
 B52  O13   O  O     0  -0.452   1.1045  -1.8030  -0.5236
 B52  N3    N  N     0  -0.195   0.7752   1.6837  -0.2166
 B52  N4    N  NR6   0  -0.359  -0.5345   1.8184  -0.0432
 B52  C14   C  CH3   0  -0.515  -1.0155   3.1828   0.1190
 B52  O4    O  O     0  -0.441  -1.5676  -2.8093  -0.2484
 B52  N1    N  N     0  -0.527  -2.6705   1.0665   0.1914
 B52  N6    N  NH2   0  -0.812  -4.8081   0.3117   0.4266
 B52  N2    N  NR16  0  -0.723  -3.1333  -1.2238   0.0784
 B52  H15   H  HCH1  0   0.294   2.9429  -0.0660  -1.5588
 B52  H16   H  HCH3  0   0.238   3.3802   2.2899   0.3513
 B52  H16A  H  HCH3  0   0.249   4.5666   1.6157  -0.7728
 B52  H16B  H  HCH3  0   0.253   3.1143   2.3970  -1.3870
 B52  H14   H  HCH3  0   0.260  -1.4370   3.3314   1.1111
 B52  H14A  H  HCH3  0   0.268  -0.1636   3.8403  -0.0137
 B52  H14B  H  HCH3  0   0.260  -1.7730   3.4163  -0.6249
 B52  HN6   H  HNH2  0   0.424  -5.1124   1.2633   0.5433
 B52  HN6A  H  HNH2  0   0.427  -5.5007  -0.4157   0.4736
 B52  HN2   H  HNR6  0   0.430  -3.8270  -1.9605   0.1108
 B52  H11   H  HOH1  0   0.480   4.7671  -1.7007   0.7832
 B52  O18   O  OH1   0  -0.588   4.3762  -1.2036   0.0491

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
 B52  C2   C1    double  1.401  0.020  1.401
 B52  C2   N4    single  1.354  0.020  1.354
 B52  C2   N1    single  1.335  0.020  1.335
 B52  C3   N1    double  1.314  0.020  1.314
 B52  C3   N6    single  1.325  0.020  1.325
 B52  C3   N2    single  1.355  0.020  1.355
 B52  C4   C1    single  1.445  0.020  1.445
 B52  C4   O4    double  1.215  0.020  1.215
 B52  C4   N2    single  1.391  0.020  1.391
 B52  C1   C12   single  1.431  0.020  1.431
 B52  O18  C17   single  1.325  0.020  1.325
 B52  C17  O19   double  1.206  0.020  1.206
 B52  C17  C15   single  1.514  0.020  1.514
 B52  C15  C16   single  1.529  0.020  1.529
 B52  C15  C11   single  1.501  0.020  1.501
 B52  C15  H15   single  0.970  0.020  1.090
 B52  C16  H16   single  0.970  0.020  1.090
 B52  C16  H16A  single  0.970  0.020  1.090
 B52  C16  H16B  single  0.970  0.020  1.090
 B52  C11  C12   single  1.471  0.020  1.471
 B52  C11  N3    double  1.282  0.020  1.282
 B52  C12  O13   double  1.229  0.020  1.229
 B52  N3   N4    single  1.328  0.020  1.328
 B52  N4   C14   single  1.456  0.020  1.456
 B52  C14  H14   single  0.970  0.020  1.090
 B52  C14  H14A  single  0.970  0.020  1.090
 B52  C14  H14B  single  0.970  0.020  1.090
 B52  N6   HN6   single  0.860  0.020  1.020
 B52  N6   HN6A  single  0.860  0.020  1.020
 B52  N2   HN2   single  0.860  0.020  1.020
 B52  O18  H11   single  0.850  0.020  0.980

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
 B52  N1    C2   N4    115.70  3.000
 B52  N1    C2   C1    125.07  3.000
 B52  N4    C2   C1    119.23  3.000
 B52  N2    C3   N6    118.11  3.000
 B52  N2    C3   N1    122.43  3.000
 B52  N6    C3   N1    119.46  3.000
 B52  N2    C4   O4    119.39  3.000
 B52  N2    C4   C1    113.61  3.000
 B52  O4    C4   C1    127.00  3.000
 B52  C12   C1   C4    122.43  3.000
 B52  C12   C1   C2    120.05  3.000
 B52  C4    C1   C2    117.52  3.000
 B52  C15   C17  O19   123.72  3.000
 B52  C15   C17  O18   112.57  3.000
 B52  O19   C17  O18   123.60  3.000
 B52  H15   C15  C11   108.21  3.000
 B52  H15   C15  C16   108.34  3.000
 B52  C11   C15  C16   113.88  3.000
 B52  H15   C15  C17   108.52  3.000
 B52  C11   C15  C17   108.75  3.000
 B52  C16   C15  C17   109.01  3.000
 B52  H16B  C16  H16A  107.83  3.000
 B52  H16B  C16  H16   108.04  3.000
 B52  H16A  C16  H16   108.51  3.000
 B52  H16B  C16  C15   110.25  3.000
 B52  H16A  C16  C15   110.21  3.000
 B52  H16   C16  C15   111.88  3.000
 B52  N3    C11  C12   123.90  3.000
 B52  N3    C11  C15   118.94  3.000
 B52  C12   C11  C15   117.14  3.000
 B52  O13   C12  C11   119.79  3.000
 B52  O13   C12  C1    126.95  3.000
 B52  C11   C12  C1    113.26  3.000
 B52  N4    N3   C11   120.59  3.000
 B52  C14   N4   N3    115.82  3.000
 B52  C14   N4   C2    121.22  3.000
 B52  N3    N4   C2    122.96  3.000
 B52  H14B  C14  H14A  109.48  3.000
 B52  H14B  C14  H14   108.94  3.000
 B52  H14A  C14  H14   109.46  3.000
 B52  H14B  C14  N4    110.81  3.000
 B52  H14A  C14  N4    107.17  3.000
 B52  H14   C14  N4    110.96  3.000
 B52  C3    N1   C2    117.14  3.000
 B52  HN6A  N6   HN6   118.08  3.000
 B52  HN6A  N6   C3    122.80  3.000
 B52  HN6   N6   C3    119.12  3.000
 B52  HN2   N2   C4    116.25  3.000
 B52  HN2   N2   C3    119.53  3.000
 B52  C4    N2   C3    124.22  3.000
 B52  H11   O18  C17   109.93  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
 B52  CONST_01  N2    C3   N1   C2     0.00   0.0  0
 B52  CONST_02  C1    C2   N1   C3     0.00   0.0  0
 B52  CONST_03  N4    C2   N1   C3   180.00   0.0  0
 B52  CONST_04  C1    C4   N2   C3     0.00   0.0  0
 B52  CONST_05  N1    C3   N2   C4     0.00   0.0  0
 B52  CONST_06  N3    N4   C2   C1     0.00   0.0  0
 B52  CONST_07  N1    C2   N4   N3   180.00   0.0  0
 B52  CONST_08  N6    C3   N1   C2   180.00   0.0  0
 B52  CONST_09  O4    C4   N2   C3   180.00   0.0  0
 B52  CONST_10  N6    C3   N2   C4   180.00   0.0  0
 B52  CONST_11  C14   N4   C2   C1   180.00   0.0  0
 B52  CONST_12  N1    C2   N4   C14    0.00   0.0  0
 B52  CONST_13  HN2   N2   C4   C1   180.00   0.0  0
 B52  CONST_14  HN6   N6   C3   N1     0.00   0.0  0
 B52  CONST_15  HN6A  N6   C3   N1   180.00   0.0  0
 B52  CONST_16  H11   O18  C17  O19    0.00   0.0  0
 B52  Var_01    H14   C14  N4   C2    64.23  30.0  3

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
 B52  chir_01  C15  C17  C16  C11  positiv

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
 B52  plan-1  C2    0.020
 B52  plan-1  C3    0.020
 B52  plan-1  C4    0.020
 B52  plan-1  C1    0.020
 B52  plan-1  C15   0.020
 B52  plan-1  C11   0.020
 B52  plan-1  C12   0.020
 B52  plan-1  O13   0.020
 B52  plan-1  N3    0.020
 B52  plan-1  N4    0.020
 B52  plan-1  C14   0.020
 B52  plan-1  O4    0.020
 B52  plan-1  N1    0.020
 B52  plan-1  N6    0.020
 B52  plan-1  N2    0.020
 B52  plan-1  HN6   0.020
 B52  plan-1  HN6A  0.020
 B52  plan-1  HN2   0.020
 B52  plan-2  C17   0.020
 B52  plan-2  O19   0.020
 B52  plan-2  C15   0.020
 B52  plan-2  H11   0.020
 B52  plan-2  O18   0.020

