# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 10:11:51 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCOCC3
#
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
 M0P  M0P  1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione  ligand  41  22  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M0P
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
 M0P  C11   C  CH2   0  -0.312  -4.6150  -0.6199   1.0729
 M0P  C12   C  CH2   0  -0.184  -5.5780  -1.7722   0.8603
 M0P  C14   C  CH2   0  -0.187  -6.6472  -0.6125  -0.8438
 M0P  C02   C  CR6   0   0.542   4.1951   0.9950   0.1724
 M0P  C03   C  CR56  0   0.111   2.7816   0.8931   0.1054
 M0P  C04   C  CR56  0   0.461   2.1189  -0.2853  -0.0994
 M0P  C06   C  CR5   0   0.340   0.6230   1.1868   0.0786
 M0P  C08   C  CH2   0  -0.560  -2.0407   0.6207  -0.0612
 M0P  C15   C  CH2   0  -0.307  -5.7095   0.5667  -0.6673
 M0P  C19   C  CR6   0   0.757   4.1602  -1.4646  -0.2187
 M0P  N05   N  N     0  -0.465   0.7846  -0.1113  -0.1172
 M0P  N10   N  NT    0  -0.428  -4.4244   0.1031  -0.1730
 M0P  N16   N  NR15  0  -0.670   1.7873   1.8387   0.2182
 M0P  N17   N  NR6   0  -0.594   2.7886  -1.4608  -0.2633
 M0P  N20   N  NR6   0  -0.606   4.8065  -0.2549   0.0099
 M0P  O01   O  O     0  -0.470   4.8317   2.0198   0.3498
 M0P  O13   O  O2    0  -0.485  -6.8191  -1.3260   0.3609
 M0P  O22   O  O     0  -0.494   4.7906  -2.4934  -0.3715
 M0P  S07   S  S2    0   0.063  -0.8975   2.0179   0.1555
 M0P  H111  H  HCH2  0   0.203  -5.0007   0.0409   1.8685
 M0P  H112  H  HCH2  0   0.244  -3.6649  -1.0267   1.4242
 M0P  H121  H  HCH2  0   0.201  -5.1251  -2.4996   0.1719
 M0P  H122  H  HCH2  0   0.237  -5.7690  -2.2783   1.8078
 M0P  H141  H  HCH2  0   0.238  -7.6309  -0.2651  -1.1626
 M0P  H142  H  HCH2  0   0.201  -6.2494  -1.2730  -1.6273
 M0P  H082  H  HCH2  0   0.288  -1.8744  -0.0851   0.7511
 M0P  H081  H  HCH2  0   0.289  -1.8276   0.1266  -1.0072
 M0P  H091  H  HCH2  0   0.215  -3.6295   1.7931   0.8389
 M0P  H092  H  HCH2  0   0.255  -3.5777   1.8382  -0.9202
 M0P  H151  H  HCH2  0   0.245  -5.5742   1.0543  -1.6357
 M0P  H152  H  HCH2  0   0.202  -6.1682   1.3061   0.0108
 M0P  H183  H  HCH3  0   0.259   2.3786  -3.1391  -1.4596
 M0P  H182  H  HCH3  0   0.259   2.3074  -3.4308   0.2885
 M0P  H181  H  HCH3  0   0.268   1.0249  -2.5148  -0.5097
 M0P  H212  H  HCH3  0   0.266   6.6514   0.6507   0.3134
 M0P  H211  H  HCH3  0   0.255   6.5831  -1.0399   0.8144
 M0P  H213  H  HCH3  0   0.255   6.6679  -0.6265  -0.9060
 M0P  H161  H  HNR5  0   0.434   1.9173   2.8266   0.3771
 M0P  C09   C  CH2   0  -0.267  -3.4604   1.1764  -0.0592
 M0P  C18   C  CH3   0  -0.532   2.0913  -2.7136  -0.5004
 M0P  C21   C  CH3   0  -0.527   6.2618  -0.3274   0.0585

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
 M0P  C14  C15   single    1.517  0.020  1.517
 M0P  C14  O13   single    1.411  0.020  1.411
 M0P  C15  N10   single    1.453  0.020  1.453
 M0P  O13  C12   single    1.410  0.020  1.410
 M0P  C08  C09   single    1.525  0.020  1.525
 M0P  C08  S07   single    1.818  0.020  1.818
 M0P  N10  C09   single    1.447  0.020  1.447
 M0P  N10  C11   single    1.453  0.020  1.453
 M0P  O01  C02   double    1.219  0.020  1.219
 M0P  C12  C11   single    1.517  0.020  1.517
 M0P  C02  C03   single    1.419  0.020  1.419
 M0P  C02  N20   single    1.401  0.020  1.401
 M0P  N16  C03   aromatic  1.377  0.020  1.377
 M0P  N16  C06   aromatic  1.342  0.020  1.342
 M0P  C21  N20   single    1.458  0.020  1.458
 M0P  C03  C04   aromatic  1.367  0.020  1.367
 M0P  N20  C19   single    1.390  0.020  1.390
 M0P  S07  C06   single    1.735  0.020  1.735
 M0P  C06  N05   aromatic  1.323  0.020  1.323
 M0P  C04  N05   aromatic  1.346  0.020  1.346
 M0P  C04  N17   single    1.363  0.020  1.363
 M0P  C19  N17   single    1.372  0.020  1.372
 M0P  C19  O22   double    1.216  0.020  1.216
 M0P  N17  C18   single    1.453  0.020  1.453
 M0P  C11  H111  single    0.970  0.020  1.090
 M0P  C11  H112  single    0.970  0.020  1.090
 M0P  C12  H121  single    0.970  0.020  1.090
 M0P  C12  H122  single    0.970  0.020  1.090
 M0P  C14  H141  single    0.970  0.020  1.090
 M0P  C14  H142  single    0.970  0.020  1.090
 M0P  C08  H082  single    0.970  0.020  1.090
 M0P  C08  H081  single    0.970  0.020  1.090
 M0P  C09  H091  single    0.970  0.020  1.090
 M0P  C09  H092  single    0.970  0.020  1.090
 M0P  C15  H151  single    0.970  0.020  1.090
 M0P  C15  H152  single    0.970  0.020  1.090
 M0P  C18  H183  single    0.970  0.020  1.090
 M0P  C18  H182  single    0.970  0.020  1.090
 M0P  C18  H181  single    0.970  0.020  1.090
 M0P  C21  H212  single    0.970  0.020  1.090
 M0P  C21  H211  single    0.970  0.020  1.090
 M0P  C21  H213  single    0.970  0.020  1.090
 M0P  N16  H161  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
 M0P  H112  C11  H111  107.17  3.000
 M0P  H112  C11  N10   110.32  3.000
 M0P  H111  C11  N10   111.47  3.000
 M0P  H112  C11  C12   108.34  3.000
 M0P  H111  C11  C12   109.51  3.000
 M0P  N10   C11  C12   109.94  3.000
 M0P  H122  C12  H121  108.01  3.000
 M0P  H122  C12  O13   107.48  3.000
 M0P  H121  C12  O13   110.50  3.000
 M0P  H122  C12  C11   109.99  3.000
 M0P  H121  C12  C11   109.20  3.000
 M0P  O13   C12  C11   111.59  3.000
 M0P  H142  C14  H141  108.02  3.000
 M0P  H142  C14  O13   110.42  3.000
 M0P  H141  C14  O13   107.50  3.000
 M0P  H142  C14  C15   109.05  3.000
 M0P  H141  C14  C15   110.11  3.000
 M0P  O13   C14  C15   111.66  3.000
 M0P  O01   C02  N20   122.60  3.000
 M0P  N20   C02  C03   111.42  3.000
 M0P  O01   C02  C03   125.97  3.000
 M0P  N16   C03  C04   104.72  3.000
 M0P  C04   C03  C02   123.49  3.000
 M0P  N16   C03  C02   131.78  3.000
 M0P  N17   C04  N05   126.67  3.000
 M0P  N17   C04  C03   121.55  3.000
 M0P  N05   C04  C03   111.78  3.000
 M0P  S07   C06  N16   121.56  3.000
 M0P  S07   C06  N05   125.72  3.000
 M0P  N16   C06  N05   112.72  3.000
 M0P  H081  C08  H082  108.92  3.000
 M0P  H081  C08  S07   109.23  3.000
 M0P  H082  C08  S07   108.25  3.000
 M0P  H081  C08  C09   110.43  3.000
 M0P  H082  C08  C09   112.17  3.000
 M0P  S07   C08  C09   107.77  3.000
 M0P  H152  C15  H151  107.29  3.000
 M0P  H152  C15  N10   111.87  3.000
 M0P  H151  C15  N10   109.54  3.000
 M0P  H152  C15  C14   109.61  3.000
 M0P  H151  C15  C14   108.68  3.000
 M0P  N10   C15  C14   109.77  3.000
 M0P  O22   C19  N20   121.04  3.000
 M0P  O22   C19  N17   121.08  3.000
 M0P  N20   C19  N17   117.88  3.000
 M0P  C06   N05  C04   104.24  3.000
 M0P  C15   N10  C09   112.29  3.000
 M0P  C09   N10  C11   112.89  3.000
 M0P  C15   N10  C11   109.55  3.000
 M0P  H161  N16  C06   127.15  3.000
 M0P  H161  N16  C03   126.32  3.000
 M0P  C06   N16  C03   106.53  3.000
 M0P  C19   N17  C18   118.85  3.000
 M0P  C18   N17  C04   121.83  3.000
 M0P  C19   N17  C04   119.31  3.000
 M0P  C21   N20  C19   115.23  3.000
 M0P  C19   N20  C02   126.33  3.000
 M0P  C21   N20  C02   118.44  3.000
 M0P  C14   O13  C12   110.81  3.000
 M0P  C08   S07  C06   100.24  3.000
 M0P  H092  C09  H091  106.66  3.000
 M0P  H092  C09  N10   108.41  3.000
 M0P  H091  C09  N10   112.13  3.000
 M0P  H092  C09  C08   108.65  3.000
 M0P  H091  C09  C08   110.35  3.000
 M0P  N10   C09  C08   110.48  3.000
 M0P  H181  C18  H182  108.81  3.000
 M0P  H181  C18  H183  108.89  3.000
 M0P  H182  C18  H183  109.21  3.000
 M0P  H181  C18  N17   108.37  3.000
 M0P  H182  C18  N17   110.77  3.000
 M0P  H183  C18  N17   110.75  3.000
 M0P  H213  C21  H211  109.01  3.000
 M0P  H213  C21  H212  108.81  3.000
 M0P  H211  C21  H212  108.78  3.000
 M0P  H213  C21  N20   110.89  3.000
 M0P  H211  C21  N20   110.53  3.000
 M0P  H212  C21  N20   108.78  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
 M0P  CONST_01  N05   C06  N16  C03     0.00   0.0  0
 M0P  CONST_02  C06   N05  C04  C03     0.00   0.0  0
 M0P  CONST_03  C06   N16  C03  C04     0.00   0.0  0
 M0P  CONST_04  N16   C06  N05  C04     0.00   0.0  0
 M0P  CONST_05  N16   C03  C04  N05     0.00   0.0  0
 M0P  CONST_06  N17   C19  N20  C02     0.00   0.0  0
 M0P  CONST_07  C19   N20  C02  C03     0.00   0.0  0
 M0P  CONST_08  N20   C19  N17  C04     0.00   0.0  0
 M0P  CONST_09  S07   C06  N16  C03   180.00   0.0  0
 M0P  CONST_10  S07   C06  N05  C04   180.00   0.0  0
 M0P  CONST_11  O22   C19  N20  C02   180.00   0.0  0
 M0P  CONST_12  C21   N20  C02  C03   180.00   0.0  0
 M0P  CONST_13  O22   C19  N17  C04   180.00   0.0  0
 M0P  CONST_14  N20   C19  N17  C18   180.00   0.0  0
 M0P  CONST_15  O01   C02  N20  C19   180.00   0.0  0
 M0P  CONST_16  N17   C19  N20  C21   180.00   0.0  0
 M0P  CONST_17  H161  N16  C03  C02     0.00   0.0  0
 M0P  CONST_18  O22   C19  N17  C18     0.00   0.0  0
 M0P  CONST_19  O01   C02  N20  C21     0.00   0.0  0
 M0P  CONST_20  O22   C19  N20  C21     0.00   0.0  0
 M0P  Var_01    C14   C15  N10  C11   -57.13  30.0  1
 M0P  Var_02    C15   C14  O13  C12   -57.22  30.0  1
 M0P  Var_03    C15   N10  C11  C12    57.11  30.0  1
 M0P  Var_04    O13   C14  C15  N10    57.57  30.0  1
 M0P  Var_05    O13   C12  C11  N10   -57.37  30.0  1
 M0P  Var_06    H121  C12  O13  C14   -64.65  30.0  1
 M0P  Var_07    C08   C09  N10  C11    77.00  30.0  3
 M0P  Var_08    N16   C06  S07  C08  -178.83  30.0  2
 M0P  Var_09    H212  C21  N20  C02     5.10  30.0  3
 M0P  Var_10    H183  C18  N17  C04   119.09  30.0  3
 M0P  Var_11    C09   C08  S07  C06  -178.44  30.0  2
 M0P  Var_12    S07   C08  C09  N10  -177.63  30.0  2

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
 M0P  plan-1  C02   0.020
 M0P  plan-1  C03   0.020
 M0P  plan-1  C04   0.020
 M0P  plan-1  C06   0.020
 M0P  plan-1  C19   0.020
 M0P  plan-1  N05   0.020
 M0P  plan-1  N16   0.020
 M0P  plan-1  N17   0.020
 M0P  plan-1  N20   0.020
 M0P  plan-1  O01   0.020
 M0P  plan-1  O22   0.020
 M0P  plan-1  S07   0.020
 M0P  plan-1  H161  0.020
 M0P  plan-1  C18   0.020
 M0P  plan-1  C21   0.020

