# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 17:23:37 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C[C@@H](C)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
 0HY  0HY  'methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate'  ligand  33  20  .  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_0HY
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
 0HY  O1   O  O     0  -0.442   3.2117  -2.4235   0.5298
 0HY  N1   N  NH2   0  -0.815   5.5318   1.4465  -0.0360
 0HY  C1   C  CR66  0  -0.367   1.9366  -0.4540   0.0999
 0HY  C2   C  CR6   0   0.565   3.1360  -1.2312   0.3096
 0HY  N2   N  N     0  -0.519   3.2582   1.5734  -0.1868
 0HY  C3   C  C     0   0.598  -4.2795   0.0779   0.3488
 0HY  N3   N  N     0  -0.193  -0.2493   1.2012  -0.3250
 0HY  C4   C  CR6   0   0.087  -0.4662  -0.0483  -0.1203
 0HY  C5   C  CH3   0  -0.426  -6.5528   0.6957   0.3686
 0HY  C6   C  CR66  0   0.561   2.0966   0.9137  -0.1350
 0HY  C7   C  CR6   0   0.368   0.6195  -1.0274   0.1320
 0HY  C8   C  CH2   0  -0.569  -2.8836   0.5819   0.0901
 0HY  N4   N  NR16  0  -0.511   0.9948   1.6593  -0.3281
 0HY  C9   C  CR6   0   0.724   4.3441   0.8594   0.0031
 0HY  C10  C  CH3   0  -0.663  -2.1472  -1.2317  -1.5069
 0HY  N5   N  NR16  0  -0.724   4.3040  -0.4756   0.2402
 0HY  O2   O  O     0  -0.452  -4.5576  -1.0174   0.7709
 0HY  O3   O  O2    0  -0.453  -5.1875   1.0111   0.0947
 0HY  C11  C  CH1   0  -0.299  -1.8854  -0.5430  -0.1620
 0HY  O4   O  O     0  -0.447   0.3591  -2.2063   0.3467
 0HY  H1   H  HNH2  0   0.424   5.5858   2.4383  -0.1942
 0HY  H2   H  HNH2  0   0.427   6.3898   0.9433   0.1102
 0HY  H3   H  HCH3  0   0.252  -7.1230   1.5812   0.1037
 0HY  H4   H  HCH3  0   0.239  -6.8949  -0.1464  -0.2326
 0HY  H5   H  HCH3  0   0.239  -6.7066   0.4691   1.4235
 0HY  H6   H  HCH2  0   0.270  -2.8950   1.2948  -0.7356
 0HY  H7   H  HCH2  0   0.295  -2.5934   1.1544   0.9778
 0HY  H8   H  HCH3  0   0.241  -3.1424  -1.6755  -1.5323
 0HY  H9   H  HCH3  0   0.227  -2.0749  -0.5151  -2.3269
 0HY  H10  H  HCH3  0   0.246  -1.4302  -2.0304  -1.6892
 0HY  H11  H  HNR6  0   0.430   5.1699  -0.9790   0.3883
 0HY  H12  H  HCH1  0   0.262  -1.9925  -1.2892   0.6285
 0HY  H14  H  HNR6  0   0.425   1.0935   2.6514  -0.4871

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
 0HY  N1   C9   single  1.325  0.020  1.325
 0HY  N5   C9   single  1.356  0.020  1.356
 0HY  N5   C2   single  1.393  0.020  1.393
 0HY  C9   N2   double  1.313  0.020  1.313
 0HY  O1   C2   double  1.215  0.020  1.215
 0HY  C2   C1   single  1.444  0.020  1.444
 0HY  N2   C6   single  1.337  0.020  1.337
 0HY  C1   C6   double  1.397  0.020  1.397
 0HY  C1   C7   single  1.437  0.020  1.437
 0HY  C6   N4   single  1.344  0.020  1.344
 0HY  C7   O4   double  1.226  0.020  1.226
 0HY  C7   C4   single  1.484  0.020  1.484
 0HY  N4   N3   single  1.326  0.020  1.326
 0HY  C4   N3   double  1.285  0.020  1.285
 0HY  C4   C11  single  1.504  0.020  1.504
 0HY  C11  C10  single  1.533  0.020  1.533
 0HY  C11  C8   single  1.525  0.020  1.525
 0HY  C8   C3   single  1.506  0.020  1.506
 0HY  C3   O3   single  1.327  0.020  1.327
 0HY  C3   O2   double  1.206  0.020  1.206
 0HY  O3   C5   single  1.428  0.020  1.428
 0HY  N1   H1   single  0.860  0.020  1.020
 0HY  N1   H2   single  0.860  0.020  1.020
 0HY  C5   H3   single  0.970  0.020  1.090
 0HY  C5   H4   single  0.970  0.020  1.090
 0HY  C5   H5   single  0.970  0.020  1.090
 0HY  C8   H6   single  0.970  0.020  1.090
 0HY  C8   H7   single  0.970  0.020  1.090
 0HY  C10  H8   single  0.970  0.020  1.090
 0HY  C10  H9   single  0.970  0.020  1.090
 0HY  C10  H10  single  0.970  0.020  1.090
 0HY  N5   H11  single  0.860  0.020  1.020
 0HY  C11  H12  single  0.970  0.020  1.090
 0HY  N4   H14  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
 0HY  H2   N1   H1   118.07  3.000
 0HY  H2   N1   C9   122.60  3.000
 0HY  H1   N1   C9   119.32  3.000
 0HY  C7   C1   C6   119.96  3.000
 0HY  C7   C1   C2   122.90  3.000
 0HY  C6   C1   C2   117.14  3.000
 0HY  N5   C2   C1   113.40  3.000
 0HY  C1   C2   O1   127.31  3.000
 0HY  N5   C2   O1   119.29  3.000
 0HY  C9   N2   C6   116.39  3.000
 0HY  O3   C3   O2   123.22  3.000
 0HY  O2   C3   C8   125.28  3.000
 0HY  O3   C3   C8   111.47  3.000
 0HY  N4   N3   C4   119.66  3.000
 0HY  C11  C4   C7   118.58  3.000
 0HY  C11  C4   N3   118.36  3.000
 0HY  C7   C4   N3   123.06  3.000
 0HY  H5   C5   H4   109.21  3.000
 0HY  H5   C5   H3   109.36  3.000
 0HY  H4   C5   H3   109.31  3.000
 0HY  H5   C5   O3   111.51  3.000
 0HY  H4   C5   O3   111.41  3.000
 0HY  H3   C5   O3   105.96  3.000
 0HY  N4   C6   N2   115.65  3.000
 0HY  N4   C6   C1   118.25  3.000
 0HY  N2   C6   C1   126.10  3.000
 0HY  O4   C7   C4   120.59  3.000
 0HY  C4   C7   C1   113.81  3.000
 0HY  O4   C7   C1   125.60  3.000
 0HY  H7   C8   H6   105.94  3.000
 0HY  H7   C8   C11  110.25  3.000
 0HY  H6   C8   C11  111.33  3.000
 0HY  H7   C8   C3   106.33  3.000
 0HY  H6   C8   C3   109.81  3.000
 0HY  C11  C8   C3   112.83  3.000
 0HY  H14  N4   C6   119.18  3.000
 0HY  H14  N4   N3   115.57  3.000
 0HY  C6   N4   N3   125.25  3.000
 0HY  N5   C9   N2   122.41  3.000
 0HY  N2   C9   N1   119.72  3.000
 0HY  N5   C9   N1   117.88  3.000
 0HY  H10  C10  H9   108.19  3.000
 0HY  H10  C10  H8   107.38  3.000
 0HY  H9   C10  H8   108.08  3.000
 0HY  H10  C10  C11  111.34  3.000
 0HY  H9   C10  C11  110.66  3.000
 0HY  H8   C10  C11  111.05  3.000
 0HY  H11  N5   C9   119.32  3.000
 0HY  H11  N5   C2   116.11  3.000
 0HY  C9   N5   C2   124.57  3.000
 0HY  C5   O3   C3   117.54  3.000
 0HY  H12  C11  C10  108.13  3.000
 0HY  H12  C11  C8   108.67  3.000
 0HY  C10  C11  C8   111.38  3.000
 0HY  H12  C11  C4   107.29  3.000
 0HY  C8   C11  C4   111.75  3.000
 0HY  C10  C11  C4   109.46  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
 0HY  CONST_01  C9   N5  C2  C1     0.00   0.0  0
 0HY  CONST_02  C9   N2  C6  C1     0.00   0.0  0
 0HY  CONST_03  N3   N4  C6  C1     0.00   0.0  0
 0HY  CONST_04  N2   C9  N5  C2     0.00   0.0  0
 0HY  CONST_05  N3   N4  C6  N2   180.00   0.0  0
 0HY  CONST_06  N5   C9  N2  C6     0.00   0.0  0
 0HY  CONST_07  C9   N2  C6  N4   180.00   0.0  0
 0HY  CONST_08  C9   N5  C2  O1   180.00   0.0  0
 0HY  CONST_09  C2   N5  C9  N1   180.00   0.0  0
 0HY  CONST_10  C6   N2  C9  N1   180.00   0.0  0
 0HY  CONST_11  H11  N5  C2  C1   180.00   0.0  0
 0HY  CONST_12  H14  N4  C6  C1   180.00   0.0  0
 0HY  CONST_13  H1   N1  C9  N2     0.00   0.0  0
 0HY  CONST_14  H2   N1  C9  N2   180.00   0.0  0
 0HY  Var_01    C8   C3  O3  C5  -176.55  30.0  2
 0HY  Var_02    C11  C8  C3  O2    24.40  30.0  1
 0HY  Var_03    H3   C5  O3  C3   179.54  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
 0HY  chir_01  C11  C4  C10  C8  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
 0HY  plan-1  O1   0.020
 0HY  plan-1  N1   0.020
 0HY  plan-1  C1   0.020
 0HY  plan-1  C2   0.020
 0HY  plan-1  N2   0.020
 0HY  plan-1  N3   0.020
 0HY  plan-1  C4   0.020
 0HY  plan-1  C6   0.020
 0HY  plan-1  C7   0.020
 0HY  plan-1  N4   0.020
 0HY  plan-1  C9   0.020
 0HY  plan-1  N5   0.020
 0HY  plan-1  C11  0.020
 0HY  plan-1  O4   0.020
 0HY  plan-1  H1   0.020
 0HY  plan-1  H2   0.020
 0HY  plan-1  H11  0.020
 0HY  plan-1  H14  0.020
 0HY  plan-2  C3   0.020
 0HY  plan-2  C8   0.020
 0HY  plan-2  O2   0.020
 0HY  plan-2  O3   0.020

