# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 13:29:53 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 2,5,6-triaminopyrimidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c(N)c(O)n1
#
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
 0FU  0FU  2,5,6-triaminopyrimidin-4-ol  ligand  17  10  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0FU
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
 0FU  C4   C  CR6   0   0.474   0.4522   1.0705  -0.0787
 0FU  N3   N  N     0  -0.536  -0.8706   1.1531  -0.1113
 0FU  C2   C  CR6   0   0.530  -1.5276  -0.0073  -0.1155
 0FU  NAA  N  NH2   0  -0.820  -2.8795   0.0589  -0.1947
 0FU  N1   N  N     0  -0.521  -0.9832  -1.2186  -0.0849
 0FU  C6   C  CR6   0   0.477   0.3513  -1.2769  -0.0537
 0FU  NAB  N  NH2   0  -0.819   0.9219  -2.4930   0.0131
 0FU  C5   C  CR6   0  -0.067   1.1574  -0.1234  -0.0551
 0FU  NAC  N  NH2   0  -0.851   2.5698  -0.2494  -0.0425
 0FU  O4   O  OH1   0  -0.609   1.1376   2.2126  -0.0763
 0FU  H1   H  HNH2  0   0.387  -3.3987  -0.7649   0.0564
 0FU  H2   H  HNH2  0   0.387  -3.3155   0.9353   0.0356
 0FU  H3   H  HNH2  0   0.387   0.3664  -3.3039  -0.1966
 0FU  H4   H  HNH2  0   0.392   1.9162  -2.5532  -0.1272
 0FU  H7   H  HNH2  0   0.358   3.0019   0.2961  -0.7766
 0FU  H8   H  HNH2  0   0.358   2.9724   0.0619   0.8327
 0FU  H71  H  HOH1  0   0.471   0.5115   2.9482  -0.1087

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
 0FU  C4   C5   aromatic  1.387  0.020  1.387
 0FU  N3   C4   aromatic  1.326  0.020  1.326
 0FU  C2   N1   aromatic  1.328  0.020  1.328
 0FU  C2   N3   aromatic  1.334  0.020  1.334
 0FU  NAA  C2   single    1.356  0.020  1.356
 0FU  N1   C6   aromatic  1.336  0.020  1.336
 0FU  C6   NAB  single    1.345  0.020  1.345
 0FU  C6   C5   aromatic  1.407  0.020  1.407
 0FU  C5   NAC  single    1.418  0.020  1.418
 0FU  C4   O4   single    1.332  0.020  1.332
 0FU  NAA  H1   single    0.890  0.020  1.040
 0FU  NAA  H2   single    0.890  0.020  1.040
 0FU  NAB  H3   single    0.890  0.020  1.040
 0FU  NAB  H4   single    0.890  0.020  1.040
 0FU  NAC  H7   single    0.890  0.020  1.040
 0FU  NAC  H8   single    0.890  0.020  1.040
 0FU  O4   H71  single    0.850  0.020  0.980

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
 0FU  O4   C4   C5   118.45  3.000
 0FU  O4   C4   N3   117.38  3.000
 0FU  C5   C4   N3   124.16  3.000
 0FU  C2   N3   C4   115.93  3.000
 0FU  N1   C2   NAA  117.03  3.000
 0FU  NAA  C2   N3   116.67  3.000
 0FU  N1   C2   N3   126.27  3.000
 0FU  H2   NAA  H1   115.65  3.000
 0FU  H2   NAA  C2   117.48  3.000
 0FU  H1   NAA  C2   117.40  3.000
 0FU  C6   N1   C2   116.72  3.000
 0FU  C5   C6   NAB  119.88  3.000
 0FU  C5   C6   N1   122.43  3.000
 0FU  NAB  C6   N1   117.67  3.000
 0FU  H4   NAB  H3   117.96  3.000
 0FU  H4   NAB  C6   117.81  3.000
 0FU  H3   NAB  C6   118.99  3.000
 0FU  NAC  C5   C6   119.85  3.000
 0FU  NAC  C5   C4   125.67  3.000
 0FU  C6   C5   C4   114.48  3.000
 0FU  H8   NAC  H7   106.96  3.000
 0FU  H8   NAC  C5   112.11  3.000
 0FU  H7   NAC  C5   111.78  3.000
 0FU  H71  O4   C4   108.61  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
 0FU  CONST_01  N1   C6   C5  C4     0.00  0.0  0
 0FU  CONST_02  N1   C2   N3  C4     0.00  0.0  0
 0FU  CONST_03  C6   C5   C4  N3     0.00  0.0  0
 0FU  CONST_04  C6   N1   C2  N3     0.00  0.0  0
 0FU  CONST_05  C5   C6   N1  C2     0.00  0.0  0
 0FU  CONST_06  C5   C4   N3  C2     0.00  0.0  0
 0FU  CONST_07  NAB  C6   C5  C4   180.00  0.0  0
 0FU  CONST_08  NAA  C2   N3  C4   180.00  0.0  0
 0FU  CONST_09  NAC  C5   C4  N3   180.00  0.0  0
 0FU  CONST_10  NAB  C6   N1  C2   180.00  0.0  0
 0FU  CONST_11  O4   C4   N3  C2   180.00  0.0  0
 0FU  CONST_12  C6   N1   C2  NAA  180.00  0.0  0
 0FU  CONST_13  NAC  C5   C6  N1   180.00  0.0  0
 0FU  CONST_14  O4   C4   C5  C6   180.00  0.0  0
 0FU  CONST_20  H4   NAB  C6  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
 0FU  plan-1  C4   0.020
 0FU  plan-1  N3   0.020
 0FU  plan-1  C2   0.020
 0FU  plan-1  NAA  0.020
 0FU  plan-1  N1   0.020
 0FU  plan-1  C6   0.020
 0FU  plan-1  NAB  0.020
 0FU  plan-1  C5   0.020
 0FU  plan-1  NAC  0.020
 0FU  plan-1  O4   0.020
 0FU  plan-2  C2   0.020
 0FU  plan-2  NAA  0.020
 0FU  plan-2  H1   0.020
 0FU  plan-2  H2   0.020
 0FU  plan-3  C6   0.020
 0FU  plan-3  NAB  0.020
 0FU  plan-3  H3   0.020
 0FU  plan-3  H4   0.020
 0FU  plan-4  C5   0.020
 0FU  plan-4  NAC  0.020
 0FU  plan-4  H7   0.020
 0FU  plan-4  H8   0.020

