# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 22:59:01 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: 1,3-dimethyl-7-propyl-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCn1cnc2N(C)C(=O)N(C)C(=O)c12
#
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
 E7R  E7R  1,3-dimethyl-7-propyl-purine-2,6-dione  ligand  30  16  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E7R
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
 E7R  N    N  NR5   0  -0.469  -58.4487  -40.2519  -0.6968
 E7R  C    C  CH3   0  -0.671  -56.1726  -42.0467   0.2378
 E7R  O    O  O     0  -0.463  -57.3593  -39.2342   2.0029
 E7R  C1   C  CH2   0  -0.433  -57.5667  -42.5086  -0.1568
 E7R  C2   C  CH2   0  -0.330  -58.6577  -41.4719   0.0726
 E7R  C3   C  CR15  0   0.132  -58.7356  -40.1004  -1.9945
 E7R  C4   C  CR56  0   0.437  -57.8609  -38.2827  -1.4210
 E7R  C5   C  CR56  0   0.132  -57.8658  -39.0696  -0.2981
 E7R  C6   C  CR6   0   0.563  -57.3694  -38.6106   0.9558
 E7R  C7   C  CH3   0  -0.529  -56.3121  -36.6980   2.0710
 E7R  C8   C  CR6   0   0.741  -56.8466  -36.4929  -0.2638
 E7R  C9   C  CH3   0  -0.535  -57.3973  -36.2366  -2.6494
 E7R  N1   N  N     0  -0.471  -58.3981  -38.9166  -2.4759
 E7R  N2   N  NR6   0  -0.602  -56.8692  -37.3053   0.8671
 E7R  N3   N  NR6   0  -0.591  -57.3675  -37.0111  -1.4208
 E7R  O1   O  O     0  -0.493  -56.3814  -35.3702  -0.2066
 E7R  H1   H  HCH3  0   0.238  -55.4505  -42.8511   0.0993
 E7R  H2   H  HCH3  0   0.224  -55.8375  -41.2042  -0.3689
 E7R  H3   H  HCH3  0   0.228  -56.1357  -41.7395   1.2830
 E7R  H4   H  HCH2  0   0.242  -57.8453  -43.3912   0.4238
 E7R  H5   H  HCH2  0   0.232  -57.5775  -42.8179  -1.2050
 E7R  H6   H  HCH2  0   0.275  -58.7186  -41.1977   1.1223
 E7R  H7   H  HCH2  0   0.279  -59.6280  -41.8756  -0.2155
 E7R  H8   H  HCR5  0   0.301  -59.2034  -40.8863  -2.5684
 E7R  H9   H  HCH3  0   0.267  -56.3654  -37.4150   2.8805
 E7R  H10  H  HCH3  0   0.255  -55.2717  -36.4218   1.9152
 E7R  H11  H  HCH3  0   0.255  -56.8765  -35.8113   2.3516
 E7R  H12  H  HCH3  0   0.271  -57.0283  -35.2371  -2.4540
 E7R  H13  H  HCH3  0   0.258  -56.7717  -36.7044  -3.4077
 E7R  H14  H  HCH3  0   0.258  -58.4168  -36.1716  -3.0242

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
 E7R  C9  N3   single    1.453  0.020  1.453
 E7R  N1  C3   aromatic  1.322  0.020  1.322
 E7R  N1  C4   aromatic  1.343  0.020  1.343
 E7R  C3  N    aromatic  1.338  0.020  1.338
 E7R  C4  N3   single    1.364  0.020  1.364
 E7R  C4  C5   aromatic  1.371  0.020  1.371
 E7R  N3  C8   single    1.371  0.020  1.371
 E7R  N   C5   aromatic  1.377  0.020  1.377
 E7R  N   C2   single    1.457  0.020  1.457
 E7R  C5  C6   single    1.425  0.020  1.425
 E7R  C8  O1   double    1.217  0.020  1.217
 E7R  C8  N2   single    1.393  0.020  1.393
 E7R  C1  C2   single    1.522  0.020  1.522
 E7R  C1  C    single    1.521  0.020  1.521
 E7R  N2  C6   single    1.401  0.020  1.401
 E7R  N2  C7   single    1.459  0.020  1.459
 E7R  C6  O    double    1.219  0.020  1.219
 E7R  C   H1   single    0.970  0.020  1.090
 E7R  C   H2   single    0.970  0.020  1.090
 E7R  C   H3   single    0.970  0.020  1.090
 E7R  C1  H4   single    0.970  0.020  1.090
 E7R  C1  H5   single    0.970  0.020  1.090
 E7R  C2  H6   single    0.970  0.020  1.090
 E7R  C2  H7   single    0.970  0.020  1.090
 E7R  C3  H8   single    0.930  0.020  1.080
 E7R  C7  H9   single    0.970  0.020  1.090
 E7R  C7  H10  single    0.970  0.020  1.090
 E7R  C7  H11  single    0.970  0.020  1.090
 E7R  C9  H12  single    0.970  0.020  1.090
 E7R  C9  H13  single    0.970  0.020  1.090
 E7R  C9  H14  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
 E7R  C5   N   C3   105.93  3.000
 E7R  C5   N   C2   128.79  3.000
 E7R  C3   N   C2   125.19  3.000
 E7R  H3   C   H2   107.77  3.000
 E7R  H3   C   H1   107.90  3.000
 E7R  H2   C   H1   107.21  3.000
 E7R  H3   C   C1   111.43  3.000
 E7R  H2   C   C1   111.83  3.000
 E7R  H1   C   C1   110.50  3.000
 E7R  H5   C1  H4   106.17  3.000
 E7R  H5   C1  C2   109.27  3.000
 E7R  H4   C1  C2   106.69  3.000
 E7R  H5   C1  C    110.12  3.000
 E7R  H4   C1  C    109.96  3.000
 E7R  C2   C1  C    114.27  3.000
 E7R  H7   C2  H6   107.40  3.000
 E7R  H7   C2  C1   110.24  3.000
 E7R  H6   C2  C1   110.95  3.000
 E7R  H7   C2  N    107.35  3.000
 E7R  H6   C2  N    107.87  3.000
 E7R  C1   C2  N    112.81  3.000
 E7R  H8   C3  N1   124.67  3.000
 E7R  H8   C3  N    121.74  3.000
 E7R  N1   C3  N    113.58  3.000
 E7R  N3   C4  N1   125.80  3.000
 E7R  N3   C4  C5   122.42  3.000
 E7R  N1   C4  C5   111.78  3.000
 E7R  C6   C5  C4   122.32  3.000
 E7R  C6   C5  N    132.76  3.000
 E7R  C4   C5  N    104.90  3.000
 E7R  N2   C6  C5   111.65  3.000
 E7R  N2   C6  O    121.89  3.000
 E7R  C5   C6  O    126.46  3.000
 E7R  H11  C7  H10  109.04  3.000
 E7R  H11  C7  H9   108.75  3.000
 E7R  H10  C7  H9   108.80  3.000
 E7R  H11  C7  N2   110.74  3.000
 E7R  H10  C7  N2   110.66  3.000
 E7R  H9   C7  N2   108.81  3.000
 E7R  O1   C8  N3   122.27  3.000
 E7R  O1   C8  N2   120.42  3.000
 E7R  N3   C8  N2   117.31  3.000
 E7R  H14  C9  H13  108.91  3.000
 E7R  H14  C9  H12  109.03  3.000
 E7R  H13  C9  H12  109.06  3.000
 E7R  H14  C9  N3   110.02  3.000
 E7R  H13  C9  N3   110.38  3.000
 E7R  H12  C9  N3   109.41  3.000
 E7R  C4   N1  C3   103.81  3.000
 E7R  C8   N2  C7   114.90  3.000
 E7R  C7   N2  C6   118.17  3.000
 E7R  C8   N2  C6   126.93  3.000
 E7R  C9   N3  C8   121.35  3.000
 E7R  C8   N3  C4   119.34  3.000
 E7R  C9   N3  C4   119.31  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
 E7R  CONST_01  C4   N1  C3  N     0.00   0.0  0
 E7R  CONST_02  N1   C4  C5  N     0.00   0.0  0
 E7R  CONST_03  C5   C4  N1  C3    0.00   0.0  0
 E7R  CONST_04  C4   C5  N   C3    0.00   0.0  0
 E7R  CONST_05  N1   C3  N   C5    0.00   0.0  0
 E7R  CONST_06  N2   C8  N3  C4    0.00   0.0  0
 E7R  CONST_07  C8   N2  C6  C5    0.00   0.0  0
 E7R  CONST_08  N3   C8  N2  C6    0.00   0.0  0
 E7R  CONST_09  N1   C3  N   C2  180.00   0.0  0
 E7R  CONST_10  C4   C5  N   C2  180.00   0.0  0
 E7R  CONST_11  C6   C5  N   C2    0.00   0.0  0
 E7R  CONST_12  C8   N2  C6  O   180.00   0.0  0
 E7R  CONST_13  O1   C8  N3  C4  180.00   0.0  0
 E7R  CONST_14  C7   N2  C6  C5  180.00   0.0  0
 E7R  CONST_15  O1   C8  N2  C6  180.00   0.0  0
 E7R  CONST_16  N3   C8  N2  C7  180.00   0.0  0
 E7R  CONST_17  N2   C8  N3  C9  180.00   0.0  0
 E7R  CONST_18  H8   C3  N1  C4  180.00   0.0  0
 E7R  CONST_19  C7   N2  C6  O     0.00   0.0  0
 E7R  CONST_20  O1   C8  N2  C7    0.00   0.0  0
 E7R  CONST_21  O1   C8  N3  C9    0.00   0.0  0
 E7R  Var_01    C3   N   C2  C1   79.39  30.0  2
 E7R  Var_02    H12  C9  N3  C4  176.38  30.0  3
 E7R  Var_03    H9   C7  N2  C6    1.18  30.0  3
 E7R  Var_04    C    C1  C2  N    60.94  30.0  1
 E7R  Var_05    H1   C   C1  C2  176.95  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
 E7R  plan-1  N   0.020
 E7R  plan-1  O   0.020
 E7R  plan-1  C2  0.020
 E7R  plan-1  C3  0.020
 E7R  plan-1  C4  0.020
 E7R  plan-1  C5  0.020
 E7R  plan-1  C6  0.020
 E7R  plan-1  C7  0.020
 E7R  plan-1  C8  0.020
 E7R  plan-1  C9  0.020
 E7R  plan-1  N1  0.020
 E7R  plan-1  N2  0.020
 E7R  plan-1  N3  0.020
 E7R  plan-1  O1  0.020
 E7R  plan-1  H8  0.020

