# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:07:20 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 8-propan-2-ylsulfanyl-7~{H}-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Sc1[nH]c2c(N)ncnc2n1
#
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
 GO8  GO8  8-propan-2-ylsulfanyl-7~{H}-purin-6-amine  ligand  25  14  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GO8
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
 GO8  C4   C  CH3   0  -0.652   4.6371  -0.1368  -0.5511
 GO8  C5   C  CR56  0   0.156  -1.5489   0.4611  -0.0210
 GO8  C6   C  CR56  0   0.306  -1.0900  -0.8322  -0.2467
 GO8  C7   C  CR16  0   0.025  -3.1782  -1.5629  -0.3587
 GO8  C8   C  CR6   0   0.463  -2.9281   0.6912   0.0272
 GO8  N1   N  NR15  0  -0.686  -0.4162   1.2300   0.1001
 GO8  N2   N  N     0  -0.450  -1.9010  -1.8818  -0.4203
 GO8  C3   C  CH3   0  -0.631   3.2290  -1.2926   1.2012
 GO8  N3   N  N     0  -0.468  -3.7242  -0.3663  -0.1490
 GO8  C1   C  CR5   0   0.309   0.6327   0.3891  -0.0596
 GO8  S1   S  S2    0   0.055   2.2565   1.0035  -0.0096
 GO8  C2   C  CH1   0  -0.368   3.2364  -0.5433  -0.1181
 GO8  N5   N  N     0  -0.464   0.2732  -0.8545  -0.2676
 GO8  H1   H  HCH3  0   0.253   5.2594  -1.0288  -0.6256
 GO8  H2   H  HCH3  0   0.249   4.6336   0.3543  -1.5236
 GO8  H3   H  HCH3  0   0.236   5.1045   0.5329   0.1725
 GO8  H4   H  HCR6  0   0.249  -3.8853  -2.3746  -0.4956
 GO8  H5   H  HNR5  0   0.429  -0.3611   2.2234   0.2637
 GO8  H6   H  HCH3  0   0.230   3.6799  -0.6956   1.9945
 GO8  H7   H  HCH3  0   0.246   2.2191  -1.5656   1.5020
 GO8  H8   H  HCH3  0   0.239   3.8083  -2.2128   1.1002
 GO8  H9   H  HCH1  0   0.290   2.7695  -1.1460  -0.8971
 GO8  H10  H  HNH2  0   0.407  -2.9396   2.6884   0.5072
 GO8  H11  H  HNH2  0   0.402  -4.4798   1.9583   0.3369
 GO8  N4   N  NH2   0  -0.826  -3.4838   1.8983   0.2101

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
 GO8  C3  C2   single    1.517  0.020  1.517
 GO8  C2  S1   single    1.834  0.020  1.834
 GO8  C2  C4   single    1.521  0.020  1.521
 GO8  S1  C1   single    1.737  0.020  1.737
 GO8  C1  N5   aromatic  1.311  0.020  1.311
 GO8  C1  N1   aromatic  1.354  0.020  1.354
 GO8  N5  C6   aromatic  1.364  0.020  1.364
 GO8  N1  C5   aromatic  1.374  0.020  1.374
 GO8  C6  C5   aromatic  1.391  0.020  1.391
 GO8  C6  N2   aromatic  1.338  0.020  1.338
 GO8  C5  C8   aromatic  1.399  0.020  1.399
 GO8  N2  C7   aromatic  1.318  0.020  1.318
 GO8  C8  N4   single    1.341  0.020  1.341
 GO8  C8  N3   aromatic  1.335  0.020  1.335
 GO8  C7  N3   aromatic  1.332  0.020  1.332
 GO8  C4  H1   single    0.970  0.020  1.090
 GO8  C4  H2   single    0.970  0.020  1.090
 GO8  C4  H3   single    0.970  0.020  1.090
 GO8  C7  H4   single    0.930  0.020  1.080
 GO8  N1  H5   single    0.860  0.020  1.020
 GO8  C3  H6   single    0.970  0.020  1.090
 GO8  C3  H7   single    0.970  0.020  1.090
 GO8  C3  H8   single    0.970  0.020  1.090
 GO8  C2  H9   single    0.970  0.020  1.090
 GO8  N4  H10  single    0.860  0.020  1.020
 GO8  N4  H11  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
 GO8  H3   C4  H2   108.46  3.000
 GO8  H3   C4  H1   107.63  3.000
 GO8  H2   C4  H1   108.04  3.000
 GO8  H3   C4  C2   111.69  3.000
 GO8  H2   C4  C2   111.82  3.000
 GO8  H1   C4  C2   109.05  3.000
 GO8  N1   C5  C8   135.84  3.000
 GO8  C8   C5  C6   118.94  3.000
 GO8  N1   C5  C6   105.23  3.000
 GO8  N5   C6  N2   126.24  3.000
 GO8  N2   C6  C5   123.41  3.000
 GO8  N5   C6  C5   110.34  3.000
 GO8  H4   C7  N3   115.14  3.000
 GO8  H4   C7  N2   116.40  3.000
 GO8  N3   C7  N2   128.47  3.000
 GO8  N4   C8  N3   118.93  3.000
 GO8  N3   C8  C5   116.93  3.000
 GO8  N4   C8  C5   124.13  3.000
 GO8  H5   N1  C1   126.07  3.000
 GO8  H5   N1  C5   127.63  3.000
 GO8  C1   N1  C5   106.30  3.000
 GO8  C7   N2  C6   113.05  3.000
 GO8  H8   C3  H7   107.84  3.000
 GO8  H8   C3  H6   108.01  3.000
 GO8  H7   C3  H6   108.66  3.000
 GO8  H8   C3  C2   109.46  3.000
 GO8  H7   C3  C2   111.64  3.000
 GO8  H6   C3  C2   111.12  3.000
 GO8  C8   N3  C7   119.20  3.000
 GO8  N5   C1  S1   126.61  3.000
 GO8  N5   C1  N1   113.29  3.000
 GO8  S1   C1  N1   120.08  3.000
 GO8  C2   S1  C1   101.51  3.000
 GO8  H9   C2  S1   106.24  3.000
 GO8  H9   C2  C3   110.26  3.000
 GO8  S1   C2  C3   111.25  3.000
 GO8  H9   C2  C4   109.80  3.000
 GO8  S1   C2  C4   106.46  3.000
 GO8  C3   C2  C4   112.58  3.000
 GO8  C1   N5  C6   104.84  3.000
 GO8  H11  N4  H10  116.89  3.000
 GO8  H11  N4  C8   118.76  3.000
 GO8  H10  N4  C8   121.59  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
 GO8  CONST_01  N5   C1  N1  C5    0.00   0.0  0
 GO8  CONST_02  C1   N5  C6  C5    0.00   0.0  0
 GO8  CONST_03  C7   N2  C6  C5    0.00   0.0  0
 GO8  CONST_04  C7   N3  C8  C5    0.00   0.0  0
 GO8  CONST_05  N1   C1  N5  C6    0.00   0.0  0
 GO8  CONST_06  C1   N1  C5  C6    0.00   0.0  0
 GO8  CONST_07  N3   C8  C5  C6    0.00   0.0  0
 GO8  CONST_08  N3   C7  N2  C6    0.00   0.0  0
 GO8  CONST_09  N5   C6  N2  C7  180.00   0.0  0
 GO8  CONST_10  C1   N1  C5  C8  180.00   0.0  0
 GO8  CONST_11  N5   C6  C5  C8  180.00   0.0  0
 GO8  CONST_12  N2   C6  C5  C8    0.00   0.0  0
 GO8  CONST_13  N2   C7  N3  C8    0.00   0.0  0
 GO8  CONST_14  N5   C6  C5  N1    0.00   0.0  0
 GO8  CONST_15  N2   C6  C5  N1  180.00   0.0  0
 GO8  CONST_16  N3   C8  C5  N1  180.00   0.0  0
 GO8  CONST_17  C1   N5  C6  N2  180.00   0.0  0
 GO8  CONST_18  S1   C1  N1  C5  180.00   0.0  0
 GO8  CONST_19  S1   C1  N5  C6  180.00   0.0  0
 GO8  CONST_20  N4   C8  C5  C6  180.00   0.0  0
 GO8  CONST_21  N4   C8  N3  C7  180.00   0.0  0
 GO8  CONST_22  N4   C8  C5  N1    0.00   0.0  0
 GO8  CONST_23  H5   N1  C5  C6  180.00   0.0  0
 GO8  CONST_24  H4   C7  N2  C6  180.00   0.0  0
 GO8  CONST_25  H10  N4  C8  C5    0.00   0.0  0
 GO8  CONST_26  H11  N4  C8  C5  180.00   0.0  0
 GO8  Var_01    N5   C1  S1  C2   -6.36  30.0  2
 GO8  Var_02    H9   C2  S1  C1   44.38  30.0  2
 GO8  Var_03    H6   C3  C2  C4   57.86  30.0  3
 GO8  Var_04    H1   C4  C2  C3   57.64  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
 GO8  plan-1  C5   0.020
 GO8  plan-1  C6   0.020
 GO8  plan-1  C7   0.020
 GO8  plan-1  C8   0.020
 GO8  plan-1  N1   0.020
 GO8  plan-1  N2   0.020
 GO8  plan-1  N3   0.020
 GO8  plan-1  C1   0.020
 GO8  plan-1  S1   0.020
 GO8  plan-1  N5   0.020
 GO8  plan-1  H4   0.020
 GO8  plan-1  H5   0.020
 GO8  plan-1  N4   0.020
 GO8  plan-2  C8   0.020
 GO8  plan-2  H10  0.020
 GO8  plan-2  H11  0.020
 GO8  plan-2  N4   0.020

