# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:42:57 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CC(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
 0J2  0J2  '(3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid'  ligand  30  19  .  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_0J2
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
 0J2  C1   C  CH2   0  -0.570  -3.2256   0.7617   0.1202
 0J2  C2   C  CH3   0  -0.662  -2.5866  -1.0685  -1.4993
 0J2  C3   C  C     0   0.549  -4.6412   0.3300   0.3941
 0J2  O1   O  OH1   0  -0.594  -5.4992   1.3310   0.2264
 0J2  O2   O  O     0  -0.444  -4.9796  -0.7690   0.7588
 0J2  N1   N  N     0  -0.192  -0.5749   1.2662  -0.3343
 0J2  N2   N  NR16  0  -0.511   0.6869   1.6721  -0.3455
 0J2  C4   C  CH1   0  -0.298  -2.2828  -0.4054  -0.1509
 0J2  C5   C  CR6   0   0.566   2.7072  -1.2979   0.3174
 0J2  C6   C  CR66  0  -0.367   1.5410  -0.4747   0.0986
 0J2  N4   N  NR16  0  -0.724   3.9053  -0.5908   0.2449
 0J2  C7   C  CR66  0   0.561   1.7572   0.8835  -0.1462
 0J2  C8   C  CR6   0   0.086  -0.8430   0.0282  -0.1200
 0J2  C9   C  CR6   0   0.368   0.2017  -0.9944   0.1313
 0J2  N5   N  N     0  -0.519   2.9446   1.4952  -0.2004
 0J2  O4   O  O     0  -0.447  -0.1063  -2.1618   0.3471
 0J2  C10  C  CR6   0   0.725   4.0003   0.7396  -0.0019
 0J2  H1   H  HCH2  0   0.274  -3.2143   1.4799  -0.7013
 0J2  H2   H  HCH2  0   0.297  -2.8978   1.3161   1.0065
 0J2  H3   H  HCH3  0   0.241  -3.6002  -1.4684  -1.5188
 0J2  H4   H  HCH3  0   0.227  -2.4908  -0.3467  -2.3124
 0J2  H5   H  HCH3  0   0.246  -1.9060  -1.8948  -1.6977
 0J2  H6   H  HOH1  0   0.479  -6.3950   1.0411   0.4554
 0J2  H7   H  HCH1  0   0.262  -2.4144  -1.1528   0.6345
 0J2  H8   H  HNH2  0   0.424   5.3039   2.2643  -0.2223
 0J2  H9   H  HNH2  0   0.425   6.0502   0.7423   0.0923
 0J2  H10  H  HNR6  0   0.428   4.7489  -1.1290   0.3985
 0J2  H11  H  HNR6  0   0.425   0.8260   2.6582  -0.5118
 0J2  O3   O  O     0  -0.442   2.7340  -2.4899   0.5500
 0J2  N3   N  NH2   0  -0.815   5.2103   1.2802  -0.0362

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
 0J2  O2   C3   double  1.206  0.020  1.206
 0J2  C3   O1   single  1.329  0.020  1.329
 0J2  C3   C1   single  1.505  0.020  1.505
 0J2  C1   C4   single  1.525  0.020  1.525
 0J2  C4   C2   single  1.533  0.020  1.533
 0J2  C4   C8   single  1.504  0.020  1.504
 0J2  N1   C8   double  1.285  0.020  1.285
 0J2  N1   N2   single  1.326  0.020  1.326
 0J2  C8   C9   single  1.483  0.020  1.483
 0J2  N2   C7   single  1.344  0.020  1.344
 0J2  C9   O4   double  1.227  0.020  1.227
 0J2  C9   C6   single  1.437  0.020  1.437
 0J2  C7   C6   double  1.397  0.020  1.397
 0J2  C7   N5   single  1.337  0.020  1.337
 0J2  C6   C5   single  1.444  0.020  1.444
 0J2  N5   C10  double  1.313  0.020  1.313
 0J2  C5   O3   double  1.215  0.020  1.215
 0J2  C5   N4   single  1.393  0.020  1.393
 0J2  C10  N4   single  1.356  0.020  1.356
 0J2  C10  N3   single  1.326  0.020  1.326
 0J2  C1   H1   single  0.970  0.020  1.090
 0J2  C1   H2   single  0.970  0.020  1.090
 0J2  C2   H3   single  0.970  0.020  1.090
 0J2  C2   H4   single  0.970  0.020  1.090
 0J2  C2   H5   single  0.970  0.020  1.090
 0J2  O1   H6   single  0.850  0.020  0.980
 0J2  C4   H7   single  0.970  0.020  1.090
 0J2  N3   H8   single  0.860  0.020  1.020
 0J2  N3   H9   single  0.860  0.020  1.020
 0J2  N4   H10  single  0.860  0.020  1.020
 0J2  N2   H11  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
 0J2  H2   C1   H1   105.84  3.000
 0J2  H2   C1   C4   110.26  3.000
 0J2  H1   C1   C4   111.32  3.000
 0J2  H2   C1   C3   106.22  3.000
 0J2  H1   C1   C3   109.60  3.000
 0J2  C4   C1   C3   113.23  3.000
 0J2  H5   C2   H4   108.14  3.000
 0J2  H5   C2   H3   107.43  3.000
 0J2  H4   C2   H3   108.12  3.000
 0J2  H5   C2   C4   111.39  3.000
 0J2  H4   C2   C4   110.60  3.000
 0J2  H3   C2   C4   111.02  3.000
 0J2  O2   C3   O1   122.90  3.000
 0J2  O1   C3   C1   111.60  3.000
 0J2  O2   C3   C1   125.46  3.000
 0J2  H6   O1   C3   109.97  3.000
 0J2  C8   N1   N2   119.68  3.000
 0J2  H11  N2   C7   119.19  3.000
 0J2  H11  N2   N1   115.57  3.000
 0J2  C7   N2   N1   125.24  3.000
 0J2  H7   C4   C8   107.33  3.000
 0J2  H7   C4   C2   108.22  3.000
 0J2  C8   C4   C2   109.42  3.000
 0J2  H7   C4   C1   108.75  3.000
 0J2  C8   C4   C1   111.57  3.000
 0J2  C2   C4   C1   111.41  3.000
 0J2  N4   C5   C6   113.41  3.000
 0J2  N4   C5   O3   119.28  3.000
 0J2  C6   C5   O3   127.32  3.000
 0J2  C9   C6   C7   119.99  3.000
 0J2  C7   C6   C5   117.12  3.000
 0J2  C9   C6   C5   122.89  3.000
 0J2  H10  N4   C10  119.39  3.000
 0J2  H10  N4   C5   116.03  3.000
 0J2  C10  N4   C5   124.58  3.000
 0J2  N5   C7   C6   126.12  3.000
 0J2  N5   C7   N2   115.64  3.000
 0J2  C6   C7   N2   118.24  3.000
 0J2  C9   C8   C4   118.62  3.000
 0J2  C9   C8   N1   123.07  3.000
 0J2  C4   C8   N1   118.30  3.000
 0J2  O4   C9   C8   120.61  3.000
 0J2  O4   C9   C6   125.62  3.000
 0J2  C8   C9   C6   113.78  3.000
 0J2  C10  N5   C7   116.40  3.000
 0J2  N5   C10  N4   122.38  3.000
 0J2  N4   C10  N3   117.94  3.000
 0J2  N5   C10  N3   119.68  3.000
 0J2  H9   N3   H8   117.98  3.000
 0J2  H9   N3   C10  122.75  3.000
 0J2  H8   N3   C10  119.25  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
 0J2  CONST_01  C6   C7   N2   N1     0.00   0.0  0
 0J2  CONST_02  N5   C7   N2   N1   180.00   0.0  0
 0J2  CONST_03  C10  N5   C7   N2   180.00   0.0  0
 0J2  CONST_04  N5   C10  N4   C5     0.00   0.0  0
 0J2  CONST_05  C10  N5   C7   C6     0.00   0.0  0
 0J2  CONST_06  C10  N4   C5   C6     0.00   0.0  0
 0J2  CONST_07  C7   N5   C10  N4     0.00   0.0  0
 0J2  CONST_08  C10  N4   C5   O3   180.00   0.0  0
 0J2  CONST_09  C7   N5   C10  N3   180.00   0.0  0
 0J2  CONST_10  C5   N4   C10  N3   180.00   0.0  0
 0J2  CONST_11  H11  N2   C7   C6   180.00   0.0  0
 0J2  CONST_12  H10  N4   C5   C6   180.00   0.0  0
 0J2  CONST_13  H8   N3   C10  N4   180.00   0.0  0
 0J2  CONST_14  H9   N3   C10  N4     0.00   0.0  0
 0J2  CONST_15  H6   O1   C3   C1   180.00   0.0  0
 0J2  Var_01    C4   C1   C3   O1  -161.06  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
 0J2  chir_01  C4  C1  C2  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
 0J2  plan-1  N1   0.020
 0J2  plan-1  N2   0.020
 0J2  plan-1  C4   0.020
 0J2  plan-1  C5   0.020
 0J2  plan-1  C6   0.020
 0J2  plan-1  N4   0.020
 0J2  plan-1  C7   0.020
 0J2  plan-1  C8   0.020
 0J2  plan-1  C9   0.020
 0J2  plan-1  N5   0.020
 0J2  plan-1  O4   0.020
 0J2  plan-1  C10  0.020
 0J2  plan-1  H8   0.020
 0J2  plan-1  H9   0.020
 0J2  plan-1  H10  0.020
 0J2  plan-1  H11  0.020
 0J2  plan-1  O3   0.020
 0J2  plan-1  N3   0.020
 0J2  plan-2  C1   0.020
 0J2  plan-2  C3   0.020
 0J2  plan-2  O1   0.020
 0J2  plan-2  O2   0.020
 0J2  plan-2  H6   0.020

