# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:42:02 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 6-aminopyrimidine-2,4(3H,5H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)NC(=O)C1
#
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
 6UA  6UA  6-aminopyrimidine-2,4(3H,5H)-dione  ligand  14  9  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6UA
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
 6UA  O2  O  O     0  -0.469   0.4177  -2.5655   0.0673
 6UA  C2  C  C     0   0.588   0.1769  -1.3752   0.0514
 6UA  N3  N  NH1   0  -0.700   1.2525  -0.4823   0.0284
 6UA  C4  C  C     0   0.576   1.1771   0.8737   0.0147
 6UA  O4  O  O     0  -0.444   2.1598   1.5822  -0.0118
 6UA  N1  N  N     0  -0.519  -1.0924  -0.8896   0.0507
 6UA  C6  C  C     0   0.502  -1.2973   0.3950   0.0386
 6UA  N6  N  NH2   0  -0.766  -2.5353   0.8550   0.0296
 6UA  C5  C  CH2   0  -0.706  -0.2155   1.4307   0.0399
 6UA  H1  H  HNH1  0   0.417   2.1761  -0.8971   0.0204
 6UA  H2  H  HNH2  0   0.415  -3.3145   0.2160   0.0377
 6UA  H3  H  HNH2  0   0.427  -2.7338   1.8412   0.0277
 6UA  H4  H  HCH2  0   0.340  -0.3169   2.0605   0.9283
 6UA  H5  H  HCH2  0   0.338  -0.3378   2.0976  -0.8174

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
 6UA  O2  C2  double  1.215  0.020  1.215
 6UA  N1  C2  single  1.359  0.020  1.359
 6UA  N1  C6  double  1.301  0.020  1.301
 6UA  C2  N3  single  1.398  0.020  1.398
 6UA  N6  C6  single  1.321  0.020  1.321
 6UA  C6  C5  single  1.498  0.020  1.498
 6UA  N3  C4  single  1.358  0.020  1.358
 6UA  C5  C4  single  1.500  0.020  1.500
 6UA  C4  O4  double  1.212  0.020  1.212
 6UA  N3  H1  single  0.860  0.020  1.020
 6UA  N6  H2  single  0.860  0.020  1.020
 6UA  N6  H3  single  0.860  0.020  1.020
 6UA  C5  H4  single  0.970  0.020  1.090
 6UA  C5  H5  single  0.970  0.020  1.090

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
 6UA  N1  C2  N3  119.36  3.000
 6UA  N3  C2  O2  118.27  3.000
 6UA  N1  C2  O2  122.37  3.000
 6UA  H1  N3  C4  117.36  3.000
 6UA  H1  N3  C2  116.12  3.000
 6UA  C4  N3  C2  126.52  3.000
 6UA  C5  C4  O4  122.42  3.000
 6UA  O4  C4  N3  122.61  3.000
 6UA  C5  C4  N3  114.97  3.000
 6UA  C6  N1  C2  120.00  3.000
 6UA  C5  C6  N6  115.86  3.000
 6UA  C5  C6  N1  124.69  3.000
 6UA  N6  C6  N1  119.45  3.000
 6UA  H3  N6  H2  117.97  3.000
 6UA  H3  N6  C6  121.77  3.000
 6UA  H2  N6  C6  120.25  3.000
 6UA  H5  C5  H4  105.99  3.000
 6UA  H5  C5  C6  109.91  3.000
 6UA  H4  C5  C6  109.39  3.000
 6UA  H5  C5  C4  108.49  3.000
 6UA  H4  C5  C4  108.27  3.000
 6UA  C6  C5  C4  114.44  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
 6UA  CONST_01  C5  C6  N1  C2     0.00   0.0  0
 6UA  CONST_02  C6  N1  C2  N3     0.00   0.0  0
 6UA  CONST_03  N1  C2  N3  C4     0.00   0.0  0
 6UA  CONST_04  C6  N1  C2  O2   180.00   0.0  0
 6UA  CONST_05  C4  N3  C2  O2   180.00   0.0  0
 6UA  CONST_06  N6  C6  N1  C2   180.00   0.0  0
 6UA  CONST_07  H1  N3  C2  N1   180.00   0.0  0
 6UA  CONST_08  H2  N6  C6  N1     0.00   0.0  0
 6UA  CONST_09  H3  N6  C6  N1   180.00   0.0  0
 6UA  Var_01    O4  C4  N3  C2  -179.62  30.0  1
 6UA  Var_02    C6  C5  C4  O4   178.63  30.0  1

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
 6UA  plan-1  N3  0.020
 6UA  plan-1  C4  0.020
 6UA  plan-1  O4  0.020
 6UA  plan-1  C5  0.020
 6UA  plan-2  O2  0.020
 6UA  plan-2  C2  0.020
 6UA  plan-2  N3  0.020
 6UA  plan-2  C4  0.020
 6UA  plan-2  N1  0.020
 6UA  plan-2  C6  0.020
 6UA  plan-2  N6  0.020
 6UA  plan-2  C5  0.020
 6UA  plan-2  H1  0.020
 6UA  plan-2  H2  0.020
 6UA  plan-2  H3  0.020

