# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:31:55 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2[nH]c(S)nc2C(=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
 B55  B55  2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one  ligand  17  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B55
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
 B55  O1    O  O     0  -0.471  -1.4079  -2.6440   0.0910
 B55  C5    C  CR6   0   0.501  -1.2754  -1.4330   0.0499
 B55  C2    C  CR56  0  -0.095  -0.0749  -0.6655   0.0228
 B55  N1    N  N     0  -0.411   1.2344  -1.0673   0.0230
 B55  N4    N  NR16  0  -0.725  -2.3948  -0.5927   0.0210
 B55  C4    C  CR6   0   0.696  -2.3778   0.7724  -0.0299
 B55  N3    N  NH2   0  -0.832  -3.5619   1.3920  -0.0827
 B55  N2    N  N     0  -0.505  -1.2705   1.4745  -0.0537
 B55  C3    C  CR56  0   0.494  -0.1677   0.7156  -0.0260
 B55  N5    N  NR15  0  -0.647   1.1164   1.1491  -0.0384
 B55  C1    C  CR5   0   0.209   1.9171   0.0364  -0.0154
 B55  S1    S  S2    0  -0.153   3.6617   0.1257   0.0750
 B55  HN4   H  HNR6  0   0.426  -3.2928  -1.0596   0.0332
 B55  HN3   H  HNH2  0   0.417  -4.4230   0.9031   0.0911
 B55  HN3A  H  HNH2  0   0.415  -3.5792   2.3942  -0.0038
 B55  HN5   H  HNR5  0   0.426   1.4238   2.1101  -0.0595
 B55  HS1   H  HSH1  0   0.255   3.8618   0.8100  -1.0601

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
 B55  O1  C5    double    1.219  0.020  1.219
 B55  C5  C2    single    1.425  0.020  1.425
 B55  C5  N4    single    1.400  0.020  1.400
 B55  C2  N1    aromatic  1.370  0.020  1.370
 B55  C2  C3    aromatic  1.385  0.020  1.385
 B55  N1  C1    aromatic  1.298  0.020  1.298
 B55  N4  C4    single    1.366  0.020  1.366
 B55  C4  N3    single    1.337  0.020  1.337
 B55  C4  N2    double    1.311  0.020  1.311
 B55  N2  C3    single    1.339  0.020  1.339
 B55  C3  N5    aromatic  1.355  0.020  1.355
 B55  N5  C1    aromatic  1.371  0.020  1.371
 B55  C1  S1    single    1.749  0.020  1.749
 B55  N4  HN4   single    0.860  0.020  1.020
 B55  N3  HN3   single    0.860  0.020  1.020
 B55  N3  HN3A  single    0.860  0.020  1.020
 B55  N5  HN5   single    0.860  0.020  1.020
 B55  S1  HS1   single    1.200  0.020  1.300

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
 B55  N4    C5  C2   110.48  3.000
 B55  N4    C5  O1   120.67  3.000
 B55  C2    C5  O1   128.85  3.000
 B55  C3    C2  N1   110.89  3.000
 B55  C3    C2  C5   118.77  3.000
 B55  N1    C2  C5   130.34  3.000
 B55  C1    N1  C2   104.67  3.000
 B55  HN4   N4  C4   118.19  3.000
 B55  HN4   N4  C5   115.61  3.000
 B55  C4    N4  C5   126.20  3.000
 B55  N2    C4  N3   119.93  3.000
 B55  N2    C4  N4   123.10  3.000
 B55  N3    C4  N4   116.96  3.000
 B55  HN3A  N3  HN3  117.15  3.000
 B55  HN3A  N3  C4   118.29  3.000
 B55  HN3   N3  C4   121.75  3.000
 B55  C3    N2  C4   113.06  3.000
 B55  N5    C3  N2   126.79  3.000
 B55  N5    C3  C2   104.82  3.000
 B55  N2    C3  C2   128.39  3.000
 B55  HN5   N5  C1   126.53  3.000
 B55  HN5   N5  C3   126.40  3.000
 B55  C1    N5  C3   107.07  3.000
 B55  S1    C1  N5   122.82  3.000
 B55  S1    C1  N1   124.49  3.000
 B55  N5    C1  N1   112.54  3.000
 B55  HS1   S1  C1    97.54  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
 B55  CONST_01  N5    C1  N1  C2    0.00  0.0  0
 B55  CONST_02  C1    N5  C3  C2    0.00  0.0  0
 B55  CONST_03  N5    C3  C2  N1    0.00  0.0  0
 B55  CONST_04  C3    N5  C1  N1    0.00  0.0  0
 B55  CONST_05  C1    N1  C2  C3    0.00  0.0  0
 B55  CONST_06  N2    C4  N4  C5    0.00  0.0  0
 B55  CONST_07  C4    N4  C5  C2    0.00  0.0  0
 B55  CONST_08  C3    N2  C4  N4    0.00  0.0  0
 B55  CONST_09  S1    C1  N1  C2  180.00  0.0  0
 B55  CONST_10  S1    C1  N5  C3  180.00  0.0  0
 B55  CONST_11  C4    N4  C5  O1  180.00  0.0  0
 B55  CONST_12  N3    C4  N4  C5  180.00  0.0  0
 B55  CONST_13  C3    N2  C4  N3  180.00  0.0  0
 B55  CONST_14  HN5   N5  C3  C2  180.00  0.0  0
 B55  CONST_15  HN4   N4  C5  C2  180.00  0.0  0
 B55  CONST_16  HN3   N3  C4  N4    0.00  0.0  0
 B55  CONST_17  HN3A  N3  C4  N4  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
 B55  plan-1  O1    0.020
 B55  plan-1  C5    0.020
 B55  plan-1  C2    0.020
 B55  plan-1  N1    0.020
 B55  plan-1  N4    0.020
 B55  plan-1  C4    0.020
 B55  plan-1  N3    0.020
 B55  plan-1  N2    0.020
 B55  plan-1  C3    0.020
 B55  plan-1  N5    0.020
 B55  plan-1  C1    0.020
 B55  plan-1  S1    0.020
 B55  plan-1  HN4   0.020
 B55  plan-1  HN3   0.020
 B55  plan-1  HN3A  0.020
 B55  plan-1  HN5   0.020

