# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 09:11:07 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-sulfanyl-1,9-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SC1=Nc2[nH]cnc2C(=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
 2ON  2ON  2-sulfanyl-1,9-dihydro-6H-purin-6-one  ligand  15  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2ON
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
 2ON  C6   C  CR6   0   0.510  -0.4273  -1.4827   0.0193
 2ON  N1   N  NR16  0  -0.688   0.9106  -1.0566   0.0018
 2ON  C2   C  CR6   0   0.305   1.3313   0.2351  -0.0010
 2ON  N3   N  N     0  -0.435   0.5407   1.2579   0.0114
 2ON  C4   C  CR56  0   0.476  -0.7634   0.9162   0.0272
 2ON  C5   C  CR56  0  -0.062  -1.3050  -0.3557   0.0328
 2ON  N9   N  NR15  0  -0.639  -1.8268   1.7527   0.0413
 2ON  C8   C  CR15  0   0.100  -2.9438   0.9735   0.0550
 2ON  N7   N  N     0  -0.434  -2.6706  -0.2994   0.0502
 2ON  O6   O  O     0  -0.460  -0.7037  -2.6671   0.0213
 2ON  S2   S  S2    0  -0.109   3.0716   0.4412  -0.0219
 2ON  HN1  H  HNR6  0   0.435   1.6016  -1.7975  -0.0094
 2ON  HS2  H  HSH1  0   0.277   3.0354   1.7771  -0.0219
 2ON  HC8  H  HCR5  0   0.293  -3.9320   1.4059   0.0679
 2ON  HN9  H  HNR5  0   0.431  -1.8000   2.7615   0.0434

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
 2ON  C5  C6   single    1.429  0.020  1.429
 2ON  N1  C6   single    1.404  0.020  1.404
 2ON  C6  O6   double    1.216  0.020  1.216
 2ON  C2  N1   single    1.358  0.020  1.358
 2ON  N1  HN1  single    0.860  0.020  1.020
 2ON  N3  C2   double    1.293  0.020  1.293
 2ON  S2  C2   single    1.753  0.020  1.753
 2ON  N3  C4   single    1.348  0.020  1.348
 2ON  S2  HS2  single    1.200  0.020  1.300
 2ON  N9  C4   aromatic  1.353  0.020  1.353
 2ON  C4  C5   aromatic  1.382  0.020  1.382
 2ON  N7  C5   aromatic  1.367  0.020  1.367
 2ON  N9  C8   aromatic  1.362  0.020  1.362
 2ON  C8  N7   aromatic  1.302  0.020  1.302
 2ON  C8  HC8  single    0.930  0.020  1.080
 2ON  N9  HN9  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
 2ON  O6   C6  C5  128.94  3.000
 2ON  O6   C6  N1  120.80  3.000
 2ON  C5   C6  N1  110.25  3.000
 2ON  HN1  N1  C2  118.95  3.000
 2ON  HN1  N1  C6  115.35  3.000
 2ON  C2   N1  C6  125.71  3.000
 2ON  S2   C2  N3  120.95  3.000
 2ON  S2   C2  N1  114.80  3.000
 2ON  N3   C2  N1  124.25  3.000
 2ON  C4   N3  C2  113.02  3.000
 2ON  N9   C4  C5  105.12  3.000
 2ON  C5   C4  N3  127.75  3.000
 2ON  N9   C4  N3  127.13  3.000
 2ON  N7   C5  C4  110.71  3.000
 2ON  N7   C5  C6  130.28  3.000
 2ON  C4   C5  C6  119.02  3.000
 2ON  HN9  N9  C8  126.42  3.000
 2ON  HN9  N9  C4  126.67  3.000
 2ON  C8   N9  C4  106.92  3.000
 2ON  HC8  C8  N7  125.74  3.000
 2ON  HC8  C8  N9  121.47  3.000
 2ON  N7   C8  N9  112.79  3.000
 2ON  C8   N7  C5  104.47  3.000
 2ON  HS2  S2  C2   95.20  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
 2ON  CONST_01  N7   C8  N9  C4    0.00  0.0  0
 2ON  CONST_02  C8   N7  C5  C4    0.00  0.0  0
 2ON  CONST_03  C8   N9  C4  C5    0.00  0.0  0
 2ON  CONST_04  N9   C8  N7  C5    0.00  0.0  0
 2ON  CONST_05  N7   C5  C4  N9    0.00  0.0  0
 2ON  CONST_06  N3   C2  N1  C6    0.00  0.0  0
 2ON  CONST_07  C4   N3  C2  N1    0.00  0.0  0
 2ON  CONST_08  C5   C6  N1  C2    0.00  0.0  0
 2ON  CONST_09  S2   C2  N1  C6  180.00  0.0  0
 2ON  CONST_10  O6   C6  N1  C2  180.00  0.0  0
 2ON  CONST_11  S2   C2  N3  C4  180.00  0.0  0
 2ON  CONST_12  HN9  N9  C4  N3    0.00  0.0  0
 2ON  CONST_13  HC8  C8  N9  C4  180.00  0.0  0
 2ON  CONST_14  HN1  N1  C2  N3  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
 2ON  plan-1  C6   0.020
 2ON  plan-1  N1   0.020
 2ON  plan-1  C2   0.020
 2ON  plan-1  N3   0.020
 2ON  plan-1  C4   0.020
 2ON  plan-1  C5   0.020
 2ON  plan-1  N9   0.020
 2ON  plan-1  C8   0.020
 2ON  plan-1  N7   0.020
 2ON  plan-1  O6   0.020
 2ON  plan-1  S2   0.020
 2ON  plan-1  HN1  0.020
 2ON  plan-1  HC8  0.020
 2ON  plan-1  HN9  0.020

