# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:27:16 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1
#
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
 7PS  7PS  2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide  ligand  27  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7PS
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
 7PS  C1   C  CR56  0  -0.084   1.6742   0.5296  -0.0207
 7PS  C2   C  CR56  0   0.480   2.1034  -0.7838  -0.0143
 7PS  C3   C  CR6   0   0.492   2.6478   1.5664  -0.0274
 7PS  C4   C  CR6   0   0.687   4.2606  -0.3003  -0.0230
 7PS  C5   C  CR5   0   0.297  -0.0852  -0.6433  -0.0064
 7PS  C6   C  C     0   0.567  -4.0730   0.0167   0.0014
 7PS  C7   C  CH3   0  -0.513  -6.3144   0.9719   0.0081
 7PS  C8   C  CH2   0  -0.680  -2.5907   0.3330  -0.0218
 7PS  N9   N  N     0  -0.503   3.3583  -1.2508  -0.0132
 7PS  N10  N  NR15  0  -0.688   0.9646  -1.5250  -0.0051
 7PS  N11  N  NR16  0  -0.722   3.9417   1.0263  -0.0281
 7PS  N12  N  N     0  -0.444   0.3003   0.5961  -0.0158
 7PS  N13  N  NH2   0  -0.832   5.5639  -0.6168  -0.0677
 7PS  N14  N  NH1   0  -0.621  -4.8735   1.0841  -0.0084
 7PS  O15  O  O     0  -0.490  -4.4793  -1.1361   0.0272
 7PS  O16  O  O     0  -0.478   2.4816   2.7756  -0.0319
 7PS  S17  S  S2    0   0.069  -1.7201  -1.2503   0.0076
 7PS  H1   H  HCH3  0   0.242  -6.6879   0.4527  -0.8749
 7PS  H2   H  HCH3  0   0.242  -6.6637   0.4418   0.8941
 7PS  H3   H  HCH3  0   0.254  -6.7340   1.9734   0.0203
 7PS  H4   H  HCH2  0   0.318  -2.3259   0.8928  -0.9199
 7PS  H5   H  HCH2  0   0.318  -2.3079   0.9368   0.8416
 7PS  H6   H  HNR5  0   0.425   0.9137  -2.5329   0.0004
 7PS  H7   H  HNR6  0   0.425   4.6948   1.7024  -0.0398
 7PS  H9   H  HNH2  0   0.411   5.8105  -1.5782   0.0971
 7PS  H10  H  HNH2  0   0.414   6.2676   0.0652   0.1584
 7PS  H11  H  HNH1  0   0.413  -4.4662   2.0043  -0.0391

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
 7PS  C7   N14  single    1.445  0.020  1.445
 7PS  N14  C6   single    1.334  0.020  1.334
 7PS  O16  C3   double    1.221  0.020  1.221
 7PS  C6   O15  double    1.223  0.020  1.223
 7PS  C6   C8   single    1.516  0.020  1.516
 7PS  C8   S17  single    1.807  0.020  1.807
 7PS  C3   N11  single    1.402  0.020  1.402
 7PS  C3   C1   single    1.422  0.020  1.422
 7PS  N12  C1   aromatic  1.376  0.020  1.376
 7PS  N12  C5   aromatic  1.298  0.020  1.298
 7PS  N11  C4   single    1.364  0.020  1.364
 7PS  C1   C2   aromatic  1.382  0.020  1.382
 7PS  C5   S17  single    1.744  0.020  1.744
 7PS  C5   N10  aromatic  1.371  0.020  1.371
 7PS  C4   N13  single    1.342  0.020  1.342
 7PS  C4   N9   double    1.311  0.020  1.311
 7PS  C2   N10  aromatic  1.359  0.020  1.359
 7PS  C2   N9   single    1.339  0.020  1.339
 7PS  C7   H1   single    0.970  0.020  1.090
 7PS  C7   H2   single    0.970  0.020  1.090
 7PS  C7   H3   single    0.970  0.020  1.090
 7PS  C8   H4   single    0.970  0.020  1.090
 7PS  C8   H5   single    0.970  0.020  1.090
 7PS  N10  H6   single    0.860  0.020  1.020
 7PS  N11  H7   single    0.860  0.020  1.020
 7PS  N13  H9   single    0.890  0.020  1.040
 7PS  N13  H10  single    0.890  0.020  1.040
 7PS  N14  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
 7PS  N12  C1   C3   130.43  3.000
 7PS  N12  C1   C2   110.86  3.000
 7PS  C3   C1   C2   118.70  3.000
 7PS  N10  C2   N9   126.53  3.000
 7PS  N9   C2   C1   128.51  3.000
 7PS  N10  C2   C1   104.97  3.000
 7PS  O16  C3   N11  120.48  3.000
 7PS  N11  C3   C1   110.55  3.000
 7PS  O16  C3   C1   128.97  3.000
 7PS  N13  C4   N11  117.14  3.000
 7PS  N13  C4   N9   119.85  3.000
 7PS  N11  C4   N9   122.98  3.000
 7PS  S17  C5   N12  127.65  3.000
 7PS  S17  C5   N10  119.61  3.000
 7PS  N12  C5   N10  112.74  3.000
 7PS  O15  C6   N14  123.72  3.000
 7PS  O15  C6   C8   121.47  3.000
 7PS  N14  C6   C8   114.81  3.000
 7PS  H3   C7   H2   108.39  3.000
 7PS  H3   C7   H1   108.42  3.000
 7PS  H2   C7   H1   108.48  3.000
 7PS  H3   C7   N14  108.28  3.000
 7PS  H2   C7   N14  111.50  3.000
 7PS  H1   C7   N14  111.67  3.000
 7PS  H5   C8   H4   107.74  3.000
 7PS  H5   C8   S17  110.31  3.000
 7PS  H4   C8   S17  110.25  3.000
 7PS  H5   C8   C6   110.91  3.000
 7PS  H4   C8   C6   110.92  3.000
 7PS  S17  C8   C6   106.74  3.000
 7PS  C4   N9   C2   113.09  3.000
 7PS  H6   N10  C5   127.13  3.000
 7PS  H6   N10  C2   125.95  3.000
 7PS  C5   N10  C2   106.92  3.000
 7PS  H7   N11  C4   118.40  3.000
 7PS  H7   N11  C3   115.43  3.000
 7PS  C4   N11  C3   126.17  3.000
 7PS  C5   N12  C1   104.51  3.000
 7PS  H10  N13  H9   116.09  3.000
 7PS  H10  N13  C4   120.80  3.000
 7PS  H9   N13  C4   117.26  3.000
 7PS  H11  N14  C7   118.33  3.000
 7PS  H11  N14  C6   119.26  3.000
 7PS  C7   N14  C6   122.40  3.000
 7PS  C8   S17  C5    98.43  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
 7PS  CONST_01  N10  C5   N12  C1      0.00   0.0  0
 7PS  CONST_02  C5   N10  C2   C1      0.00   0.0  0
 7PS  CONST_03  C5   N12  C1   C2      0.00   0.0  0
 7PS  CONST_04  N12  C5   N10  C2      0.00   0.0  0
 7PS  CONST_05  N12  C1   C2   N10     0.00   0.0  0
 7PS  CONST_06  C4   N11  C3   C1      0.00   0.0  0
 7PS  CONST_07  N11  C4   N9   C2      0.00   0.0  0
 7PS  CONST_08  N9   C4   N11  C3      0.00   0.0  0
 7PS  CONST_09  S17  C5   N12  C1    180.00   0.0  0
 7PS  CONST_10  S17  C5   N10  C2    180.00   0.0  0
 7PS  CONST_11  N13  C4   N9   C2    180.00   0.0  0
 7PS  CONST_12  N13  C4   N11  C3    180.00   0.0  0
 7PS  CONST_13  O16  C3   N11  C4    180.00   0.0  0
 7PS  CONST_14  H6   N10  C2   C1    180.00   0.0  0
 7PS  CONST_15  H7   N11  C3   C1    180.00   0.0  0
 7PS  CONST_16  H9   N13  C4   N9      0.00   0.0  0
 7PS  CONST_18  O15  C6   N14  C7      0.00   0.0  0
 7PS  CONST_19  C8   C6   N14  C7    180.00   0.0  0
 7PS  CONST_20  H11  N14  C6   C8      0.00   0.0  0
 7PS  Var_01    N12  C5   S17  C8      0.84  30.0  1
 7PS  Var_02    C6   C8   S17  C5   -179.41  30.0  1
 7PS  Var_03    S17  C8   C6   N14   179.63  30.0  3
 7PS  Var_04    H1   C7   N14  C6    -62.08  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
 7PS  plan-1  C1   0.020
 7PS  plan-1  C2   0.020
 7PS  plan-1  C3   0.020
 7PS  plan-1  C4   0.020
 7PS  plan-1  C5   0.020
 7PS  plan-1  N9   0.020
 7PS  plan-1  N10  0.020
 7PS  plan-1  N11  0.020
 7PS  plan-1  N12  0.020
 7PS  plan-1  N13  0.020
 7PS  plan-1  O16  0.020
 7PS  plan-1  S17  0.020
 7PS  plan-1  H6   0.020
 7PS  plan-1  H7   0.020
 7PS  plan-1  H9   0.020
 7PS  plan-1  H10  0.020
 7PS  plan-2  C6   0.020
 7PS  plan-2  C7   0.020
 7PS  plan-2  C8   0.020
 7PS  plan-2  N14  0.020
 7PS  plan-2  O15  0.020
 7PS  plan-2  H11  0.020

