# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 17:54:23 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-amino-1,5-dihydropteridine-4,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)C2=C(N1)N=CC(=O)N2
#
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
 XTN  XTN  2-amino-1,5-dihydropteridine-4,6-dione  ligand  18  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XTN
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
 XTN  N1    N  NR16  0  -0.716  -1.3351  -1.3220   0.0060
 XTN  C2    C  CR6   0   0.718  -2.3430  -0.4201   0.0283
 XTN  N2    N  NH2   0  -0.794  -3.5910  -0.8902   0.0286
 XTN  N3    N  N     0  -0.518  -2.1476   0.8776   0.0507
 XTN  C4    C  CR6   0   0.452  -0.8998   1.4019   0.0536
 XTN  O4    O  O     0  -0.475  -0.6704   2.6038   0.0765
 XTN  N5    N  NR16  0  -0.678   1.5035   0.8655   0.0274
 XTN  C6    C  CR6   0   0.489   2.5729   0.0167   0.0086
 XTN  O6    O  O     0  -0.463   3.7336   0.3898   0.0071
 XTN  C7    C  CR16  0  -0.159   2.1672  -1.3963  -0.0102
 XTN  N8    N  N     0  -0.335   0.9523  -1.8191  -0.0129
 XTN  C4A   C  CR66  0   0.127   0.2120   0.4432   0.0274
 XTN  C8A   C  CR66  0   0.488  -0.0321  -0.8910   0.0055
 XTN  HN1   H  HNR6  0   0.398  -1.5018  -2.3160  -0.0107
 XTN  HN2   H  HNH2  0   0.387  -3.8169  -1.8665   0.0086
 XTN  HN2A  H  HNH2  0   0.399  -4.3550  -0.2410   0.0440
 XTN  H7    H  HCR6  0   0.273   2.9649  -2.1301  -0.0141
 XTN  H5    H  HNR6  0   0.407   1.6691   1.8651   0.0431

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
 XTN  N1   C2    single  1.353  0.020  1.353
 XTN  N1   C8A   single  1.372  0.020  1.372
 XTN  N1   HN1   single  0.860  0.020  1.020
 XTN  C2   N2    single  1.334  0.020  1.334
 XTN  C2   N3    double  1.313  0.020  1.313
 XTN  N2   HN2   single  0.860  0.020  1.020
 XTN  N2   HN2A  single  0.860  0.020  1.020
 XTN  N3   C4    single  1.353  0.020  1.353
 XTN  C4   O4    double  1.224  0.020  1.224
 XTN  C4   C4A   single  1.468  0.020  1.468
 XTN  N5   C6    single  1.365  0.020  1.365
 XTN  N5   C4A   single  1.359  0.020  1.359
 XTN  C6   O6    double  1.219  0.020  1.219
 XTN  C6   C7    single  1.470  0.020  1.470
 XTN  C7   N8    double  1.286  0.020  1.286
 XTN  C7   H7    single  0.930  0.020  1.080
 XTN  N8   C8A   single  1.353  0.020  1.353
 XTN  C4A  C8A   double  1.356  0.020  1.356
 XTN  N5   H5    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
 XTN  HN1   N1   C8A  117.82  3.000
 XTN  HN1   N1   C2   122.31  3.000
 XTN  C8A   N1   C2   119.87  3.000
 XTN  N3    C2   N2   119.20  3.000
 XTN  N3    C2   N1   123.27  3.000
 XTN  N2    C2   N1   117.54  3.000
 XTN  HN2A  N2   HN2  117.34  3.000
 XTN  HN2A  N2   C2   119.00  3.000
 XTN  HN2   N2   C2   123.66  3.000
 XTN  C4    N3   C2   121.35  3.000
 XTN  C4A   C4   O4   119.98  3.000
 XTN  C4A   C4   N3   116.43  3.000
 XTN  O4    C4   N3   123.59  3.000
 XTN  H5    N5   C4A  117.52  3.000
 XTN  H5    N5   C6   119.04  3.000
 XTN  C4A   N5   C6   123.45  3.000
 XTN  C7    C6   O6   123.83  3.000
 XTN  C7    C6   N5   112.43  3.000
 XTN  O6    C6   N5   123.74  3.000
 XTN  H7    C7   N8   118.20  3.000
 XTN  H7    C7   C6   116.59  3.000
 XTN  N8    C7   C6   125.20  3.000
 XTN  C8A   N8   C7   117.49  3.000
 XTN  C8A   C4A  N5   118.47  3.000
 XTN  C8A   C4A  C4   120.41  3.000
 XTN  N5    C4A  C4   121.11  3.000
 XTN  C4A   C8A  N8   122.95  3.000
 XTN  C4A   C8A  N1   118.67  3.000
 XTN  N8    C8A  N1   118.38  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
 XTN  CONST_01  C4    N3   C2   N1    0.00  0.0  0
 XTN  CONST_02  C7    N8   C8A  N1  180.00  0.0  0
 XTN  CONST_03  N8    C8A  N1   C2  180.00  0.0  0
 XTN  CONST_04  C4A   C8A  N1   C2    0.00  0.0  0
 XTN  CONST_05  C8A   N1   C2   N3    0.00  0.0  0
 XTN  CONST_06  C4A   N5   C6   C7    0.00  0.0  0
 XTN  CONST_07  C4A   C8A  N8   C7    0.00  0.0  0
 XTN  CONST_08  C8A   N1   C2   N2  180.00  0.0  0
 XTN  CONST_09  C4    N3   C2   N2  180.00  0.0  0
 XTN  CONST_10  C4A   N5   C6   O6  180.00  0.0  0
 XTN  CONST_11  HN1   N1   C2   N3  180.00  0.0  0
 XTN  CONST_12  H5    N5   C6   C7  180.00  0.0  0
 XTN  CONST_13  HN2   N2   C2   N1    0.00  0.0  0
 XTN  CONST_14  HN2A  N2   C2   N1  180.00  0.0  0

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
 XTN  plan-1  N1    0.020
 XTN  plan-1  C2    0.020
 XTN  plan-1  N2    0.020
 XTN  plan-1  N3    0.020
 XTN  plan-1  C4    0.020
 XTN  plan-1  O4    0.020
 XTN  plan-1  N5    0.020
 XTN  plan-1  C6    0.020
 XTN  plan-1  O6    0.020
 XTN  plan-1  C7    0.020
 XTN  plan-1  N8    0.020
 XTN  plan-1  C4A   0.020
 XTN  plan-1  C8A   0.020
 XTN  plan-1  HN1   0.020
 XTN  plan-1  HN2   0.020
 XTN  plan-1  HN2A  0.020
 XTN  plan-1  H7    0.020
 XTN  plan-1  H5    0.020

