# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 16:04:12 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 6-methylsulfanyl-9H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ncnc2[nH]cnc12
#
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
 XQG  XQG  6-methylsulfanyl-9H-purine  ligand  17  11  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XQG
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
 XQG  C6    C  CR6   0   0.038   0.6879   0.0813   0.0053
 XQG  C5    C  CR56  0   0.110  -0.6142  -0.4173  -0.0035
 XQG  C4    C  CR56  0   0.480  -1.6320   0.5388  -0.0046
 XQG  C2    C  CR16  0   0.041  -0.1873   2.1984   0.0123
 XQG  C8    C  CR15  0   0.119  -2.4238  -1.4951  -0.0182
 XQG  C11   C  CH3   0  -0.764   3.4407   0.1046   0.0184
 XQG  N1    N  N     0  -0.428   0.8764   1.3918   0.0131
 XQG  N3    N  N     0  -0.419  -1.4622   1.8540   0.0032
 XQG  N9    N  NR15  0  -0.642  -2.7829  -0.1827  -0.0144
 XQG  N7    N  N     0  -0.440  -1.1345  -1.6821  -0.0117
 XQG  S1    S  S2    0   0.069   2.0337  -1.0237   0.0054
 XQG  H9    H  HNR5  0   0.432  -3.7257   0.1775  -0.0166
 XQG  H2    H  HCR6  0   0.264   0.0279   3.2605   0.0200
 XQG  H8    H  HCR5  0   0.298  -3.1667  -2.2776  -0.0258
 XQG  H111  H  HCH3  0   0.279   3.4490   0.7316  -0.8689
 XQG  H112  H  HCH3  0   0.279   3.4385   0.7237   0.9114
 XQG  H113  H  HCH3  0   0.284   4.3263  -0.5269   0.0211

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
 XQG  C6   C5    aromatic  1.394  0.020  1.394
 XQG  C6   N1    aromatic  1.324  0.020  1.324
 XQG  C6   S1    single    1.741  0.020  1.741
 XQG  C5   C4    aromatic  1.396  0.020  1.396
 XQG  C5   N7    aromatic  1.368  0.020  1.368
 XQG  C4   N3    aromatic  1.326  0.020  1.326
 XQG  C4   N9    aromatic  1.358  0.020  1.358
 XQG  C2   N1    aromatic  1.335  0.020  1.335
 XQG  C2   N3    aromatic  1.321  0.020  1.321
 XQG  C8   N9    aromatic  1.361  0.020  1.361
 XQG  C8   N7    aromatic  1.303  0.020  1.303
 XQG  C11  S1    single    1.804  0.020  1.804
 XQG  N9   H9    single    0.860  0.020  1.020
 XQG  C2   H2    single    0.930  0.020  1.080
 XQG  C8   H8    single    0.930  0.020  1.080
 XQG  C11  H111  single    0.970  0.020  1.090
 XQG  C11  H112  single    0.970  0.020  1.090
 XQG  C11  H113  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
 XQG  S1    C6   N1    121.20  3.000
 XQG  S1    C6   C5    119.66  3.000
 XQG  N1    C6   C5    119.14  3.000
 XQG  N7    C5   C4    110.85  3.000
 XQG  N7    C5   C6    133.32  3.000
 XQG  C4    C5   C6    115.84  3.000
 XQG  N9    C4   N3    129.44  3.000
 XQG  N9    C4   C5    104.71  3.000
 XQG  N3    C4   C5    125.85  3.000
 XQG  H2    C2   N3    116.57  3.000
 XQG  H2    C2   N1    115.72  3.000
 XQG  N3    C2   N1    127.71  3.000
 XQG  H8    C8   N7    125.26  3.000
 XQG  H8    C8   N9    121.19  3.000
 XQG  N7    C8   N9    113.55  3.000
 XQG  H113  C11  H112  109.29  3.000
 XQG  H113  C11  H111  109.31  3.000
 XQG  H112  C11  H111  110.02  3.000
 XQG  H113  C11  S1    105.79  3.000
 XQG  H112  C11  S1    111.15  3.000
 XQG  H111  C11  S1    111.17  3.000
 XQG  C2    N1   C6    118.99  3.000
 XQG  C2    N3   C4    112.48  3.000
 XQG  H9    N9   C8    126.21  3.000
 XQG  H9    N9   C4    127.01  3.000
 XQG  C8    N9   C4    106.78  3.000
 XQG  C8    N7   C5    104.11  3.000
 XQG  C11   S1   C6    101.88  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
 XQG  CONST_01  N3    C4   C5  C6     0.00   0.0  0
 XQG  CONST_02  N9    C4   C5  C6   180.00   0.0  0
 XQG  CONST_03  C8    N7   C5  C6   180.00   0.0  0
 XQG  CONST_04  N3    C2   N1  C6     0.00   0.0  0
 XQG  CONST_05  C2    N1   C6  C5     0.00   0.0  0
 XQG  CONST_06  C2    N3   C4  C5     0.00   0.0  0
 XQG  CONST_07  C8    N9   C4  C5     0.00   0.0  0
 XQG  CONST_08  N9    C8   N7  C5     0.00   0.0  0
 XQG  CONST_09  N1    C6   C5  C4     0.00   0.0  0
 XQG  CONST_10  C8    N7   C5  C4     0.00   0.0  0
 XQG  CONST_11  N1    C2   N3  C4     0.00   0.0  0
 XQG  CONST_12  N7    C8   N9  C4     0.00   0.0  0
 XQG  CONST_13  N9    C4   N3  C2   180.00   0.0  0
 XQG  CONST_14  N3    C4   N9  C8   180.00   0.0  0
 XQG  CONST_15  N7    C5   C6  N1   180.00   0.0  0
 XQG  CONST_16  N7    C5   C4  N3   180.00   0.0  0
 XQG  CONST_17  N7    C5   C4  N9     0.00   0.0  0
 XQG  CONST_18  S1    C6   C5  C4   180.00   0.0  0
 XQG  CONST_19  S1    C6   N1  C2   180.00   0.0  0
 XQG  CONST_20  S1    C6   C5  N7     0.00   0.0  0
 XQG  CONST_21  H2    C2   N1  C6   180.00   0.0  0
 XQG  CONST_22  H9    N9   C4  C5   180.00   0.0  0
 XQG  CONST_23  H8    C8   N7  C5   180.00   0.0  0
 XQG  Var_01    N1    C6   S1  C11    0.03  30.0  1
 XQG  Var_02    H111  C11  S1  C6   -61.56  30.0  3

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
 XQG  plan-1  C6  0.020
 XQG  plan-1  C5  0.020
 XQG  plan-1  C4  0.020
 XQG  plan-1  C2  0.020
 XQG  plan-1  C8  0.020
 XQG  plan-1  N1  0.020
 XQG  plan-1  N3  0.020
 XQG  plan-1  N9  0.020
 XQG  plan-1  N7  0.020
 XQG  plan-1  S1  0.020
 XQG  plan-1  H9  0.020
 XQG  plan-1  H2  0.020
 XQG  plan-1  H8  0.020

