# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:05:23 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  29  19  .  2021-08-06  2021-08-06  
;
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   0.455  -1.3667   0.7068   0.0304
 B52  C3    C  CR6    0   0.656  -3.5129   0.0307   0.2575
 B52  C4    C  CR6    0   0.523  -1.8358  -1.6683  -0.1977
 B52  C1    C  CR66   0  -0.206  -0.8798  -0.5860  -0.2068
 B52  C17   C  C      0   0.434   3.4294  -0.4370   0.5511
 B52  O19   O  O      0  -0.485   2.8303  -0.3828   1.6392
 B52  C15   C  CH1    0  -0.426   2.7883   0.3407  -0.6276
 B52  C16   C  CH3    0  -0.638   3.4837   1.6884  -0.7865
 B52  C11   C  CR6    0   0.108   1.3168   0.4482  -0.4091
 B52  C12   C  CR6    0   0.315   0.5200  -0.7952  -0.4465
 B52  O13   O  O      0  -0.529   1.0594  -1.8713  -0.6766
 B52  N3    N  N      0  -0.169   0.8040   1.6054  -0.1971
 B52  N4    N  NR6    0  -0.372  -0.5056   1.7435   0.0271
 B52  C14   C  CH3    0  -0.534  -0.9619   3.1035   0.2644
 B52  O4    O  O      0  -0.481  -1.6121  -2.8509  -0.3639
 B52  N1    N  N      0  -0.369  -2.6496   1.0161   0.2649
 B52  N6    N  NH2    0  -0.801  -4.7974   0.2849   0.4854
 B52  N2    N  NR16   0  -0.670  -3.1473  -1.2544   0.0333
 B52  H15   H  HCH1   0   0.288   2.9511  -0.2405  -1.5405
 B52  H16   H  HCH3   0   0.207   3.3850   2.3006   0.1100
 B52  H16A  H  HCH3   0   0.234   4.5462   1.5325  -0.9726
 B52  H16B  H  HCH3   0   0.245   3.0754   2.2579  -1.6222
 B52  H14   H  HCH3   0   0.237  -1.4054   3.1998   1.2534
 B52  H14A  H  HCH3   0   0.268  -0.0926   3.7482   0.1961
 B52  H14B  H  HCH3   0   0.293  -1.6956   3.4062  -0.4795
 B52  HN6   H  HNH2   0   0.405  -5.0881   1.2375   0.6222
 B52  HN6A  H  HNH2   0   0.401  -5.5080  -0.4243   0.4370
 B52  HN2   H  HNR6   0   0.396  -3.8481  -1.9841   0.0449
 B52  O18   O  OC    -1  -0.785   4.5083  -1.0069   0.3178

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  1.402  0.020  1.402
 B52  C2   N4    single  1.348  0.020  1.348
 B52  C2   N1    single  1.340  0.020  1.340
 B52  C3   N1    double  1.310  0.020  1.310
 B52  C3   N6    single  1.329  0.020  1.329
 B52  C3   N2    single  1.355  0.020  1.355
 B52  C4   C1    single  1.444  0.020  1.444
 B52  C4   O4    double  1.215  0.020  1.215
 B52  C4   N2    single  1.395  0.020  1.395
 B52  C1   C12   single  1.435  0.020  1.435
 B52  O18  C17   deloc   1.242  0.020  1.242
 B52  C17  O19   deloc   1.243  0.020  1.243
 B52  C17  C15   single  1.551  0.020  1.551
 B52  C15  C16   single  1.525  0.020  1.525
 B52  C15  C11   single  1.492  0.020  1.492
 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  1.477  0.020  1.477
 B52  C11  N3    double  1.283  0.020  1.283
 B52  C12  O13   double  1.226  0.020  1.226
 B52  N3   N4    single  1.336  0.020  1.336
 B52  N4   C14   single  1.454  0.020  1.454
 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

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    115.75  3.000
 B52  N1    C2   C1    125.10  3.000
 B52  N4    C2   C1    119.15  3.000
 B52  N2    C3   N6    118.07  3.000
 B52  N2    C3   N1    122.46  3.000
 B52  N6    C3   N1    119.48  3.000
 B52  N2    C4   O4    118.99  3.000
 B52  N2    C4   C1    113.65  3.000
 B52  O4    C4   C1    127.36  3.000
 B52  C12   C1   C4    122.50  3.000
 B52  C12   C1   C2    120.10  3.000
 B52  C4    C1   C2    117.40  3.000
 B52  C15   C17  O19   116.36  3.000
 B52  C15   C17  O18   116.51  3.000
 B52  O19   C17  O18   127.08  3.000
 B52  H15   C15  C11   107.89  3.000
 B52  H15   C15  C16   108.34  3.000
 B52  C11   C15  C16   113.67  3.000
 B52  H15   C15  C17   107.83  3.000
 B52  C11   C15  C17   109.43  3.000
 B52  C16   C15  C17   109.50  3.000
 B52  H16B  C16  H16A  107.98  3.000
 B52  H16B  C16  H16   107.64  3.000
 B52  H16A  C16  H16   108.00  3.000
 B52  H16B  C16  C15   111.75  3.000
 B52  H16A  C16  C15   109.63  3.000
 B52  H16   C16  C15   111.68  3.000
 B52  N3    C11  C12   123.21  3.000
 B52  N3    C11  C15   118.91  3.000
 B52  C12   C11  C15   117.89  3.000
 B52  O13   C12  C11   120.43  3.000
 B52  O13   C12  C1    126.05  3.000
 B52  C11   C12  C1    113.52  3.000
 B52  N4    N3   C11   120.84  3.000
 B52  C14   N4   N3    115.58  3.000
 B52  C14   N4   C2    121.24  3.000
 B52  N3    N4   C2    123.18  3.000
 B52  H14B  C14  H14A  109.40  3.000
 B52  H14B  C14  H14   108.79  3.000
 B52  H14A  C14  H14   109.35  3.000
 B52  H14B  C14  N4    111.12  3.000
 B52  H14A  C14  N4    107.11  3.000
 B52  H14   C14  N4    111.04  3.000
 B52  C3    N1   C2    117.14  3.000
 B52  HN6A  N6   HN6   118.08  3.000
 B52  HN6A  N6   C3    122.69  3.000
 B52  HN6   N6   C3    118.94  3.000
 B52  HN2   N2   C4    116.05  3.000
 B52  HN2   N2   C3    119.69  3.000
 B52  C4    N2   C3    124.24  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  Var_01    H14   C14  N4  C2    61.51  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  O18   0.020

