# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 11:35:26 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 2-aminopyrimidin-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncc(O)cn1
#
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
 DS1  DS1  '2-aminopyrimidin-5-ol    '  ligand  13  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DS1
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
 DS1  C3  C  CR16  0  -0.141   0.6573   1.0848   0.1471
 DS1  C2  C  CR6   0   0.225   1.3602  -0.1102   0.1004
 DS1  C1  C  CR16  0  -0.095   0.5841  -1.2590   0.0109
 DS1  O   O  OH1   0  -0.630   2.7057  -0.2162   0.1300
 DS1  N1  N  N     0  -0.433  -0.7361  -1.2232  -0.0247
 DS1  N2  N  N     0  -0.432  -0.6653   1.1344   0.1135
 DS1  C   C  CR6   0   0.525  -1.3176  -0.0235   0.0308
 DS1  N   N  NH2   0  -0.826  -2.6782   0.0152   0.0458
 DS1  H4  H  HCR6  0   0.281   1.1809   2.0355   0.2131
 DS1  H2  H  HCR6  0   0.277   1.0544  -2.2369  -0.0356
 DS1  H3  H  HOH1  0   0.476   3.1085   0.6520   0.2413
 DS1  H1  H  HNH2  0   0.387  -3.1096   0.8897  -0.2022
 DS1  H   H  HNH2  0   0.387  -3.1582  -0.8024  -0.2912

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
 DS1  N   C   single    1.361  0.020  1.361
 DS1  C   N2  aromatic  1.332  0.020  1.332
 DS1  C   N1  aromatic  1.334  0.020  1.334
 DS1  N2  C3  aromatic  1.324  0.020  1.324
 DS1  N1  C1  aromatic  1.321  0.020  1.321
 DS1  C3  C2  aromatic  1.387  0.020  1.387
 DS1  C1  C2  aromatic  1.389  0.020  1.389
 DS1  C2  O   single    1.350  0.020  1.350
 DS1  C3  H4  single    0.930  0.020  1.080
 DS1  C1  H2  single    0.930  0.020  1.080
 DS1  O   H3  single    0.850  0.020  0.980
 DS1  N   H1  single    0.890  0.020  1.040
 DS1  N   H   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
 DS1  H4  C3  N2  116.73  3.000
 DS1  H4  C3  C2  120.74  3.000
 DS1  N2  C3  C2  122.52  3.000
 DS1  O   C2  C1  119.55  3.000
 DS1  O   C2  C3  124.89  3.000
 DS1  C1  C2  C3  115.56  3.000
 DS1  H2  C1  N1  117.13  3.000
 DS1  H2  C1  C2  120.36  3.000
 DS1  N1  C1  C2  122.52  3.000
 DS1  H3  O   C2  110.39  3.000
 DS1  C   N1  C1  117.31  3.000
 DS1  C   N2  C3  117.28  3.000
 DS1  N   C   N2  117.66  3.000
 DS1  N2  C   N1  124.81  3.000
 DS1  N   C   N1  117.49  3.000
 DS1  H   N   H1  114.78  3.000
 DS1  H   N   C   116.75  3.000
 DS1  H1  N   C   116.78  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
 DS1  CONST_01  N1  C   N2  C3    0.00  0.0  0
 DS1  CONST_02  N1  C1  C2  C3    0.00  0.0  0
 DS1  CONST_03  C   N2  C3  C2    0.00  0.0  0
 DS1  CONST_04  C   N1  C1  C2    0.00  0.0  0
 DS1  CONST_05  N2  C   N1  C1    0.00  0.0  0
 DS1  CONST_06  N2  C3  C2  C1    0.00  0.0  0
 DS1  CONST_07  N   C   N2  C3  180.00  0.0  0
 DS1  CONST_08  N   C   N1  C1  180.00  0.0  0
 DS1  CONST_09  N2  C3  C2  O   180.00  0.0  0
 DS1  CONST_10  N1  C1  C2  O   180.00  0.0  0
 DS1  CONST_11  H2  C1  C2  C3  180.00  0.0  0
 DS1  CONST_12  H4  C3  C2  C1  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
 DS1  plan-1  C3  0.020
 DS1  plan-1  C2  0.020
 DS1  plan-1  C1  0.020
 DS1  plan-1  O   0.020
 DS1  plan-1  N1  0.020
 DS1  plan-1  N2  0.020
 DS1  plan-1  C   0.020
 DS1  plan-1  N   0.020
 DS1  plan-1  H4  0.020
 DS1  plan-1  H2  0.020
 DS1  plan-2  C   0.020
 DS1  plan-2  N   0.020
 DS1  plan-2  H1  0.020
 DS1  plan-2  H   0.020

