# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 01:15:20 2021
#   Inital geometry file: a 100 line input string
#   Ligand name: 6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7~{H}-purin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)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
 EWU  EWU  6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7~{H}-purin-8-one  ligand  40  23  .  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_EWU
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
 EWU  O    O  O     0  -0.500  43.1163  18.6683  -38.7206
 EWU  C4   C  CR5   0   0.663  42.6269  17.5542  -38.7525
 EWU  N3   N  NR5   0  -0.559  41.3491  17.2318  -39.1912
 EWU  C8   C  CH2   0  -0.420  40.3907  18.1821  -39.7161
 EWU  C9   C  CR6   0   0.133  40.3953  18.2254  -41.2220
 EWU  C10  C  CR16  0  -0.296  41.3910  18.9216  -41.9037
 EWU  C11  C  CR16  0  -0.242  41.4081  18.9461  -43.2909
 EWU  C12  C  CR16  0  -0.263  40.4275  18.2756  -44.0123
 EWU  C14  C  CR16  0  -0.244  39.4315  17.5810  -43.3394
 EWU  C13  C  CR16  0  -0.295  39.4178  17.5562  -41.9505
 EWU  C1   C  CR56  0   0.515  41.1539  15.8843  -39.0925
 EWU  N    N  N     0  -0.510  40.0583  15.2213  -39.4230
 EWU  C3   C  CR6   0   0.573  40.1665  13.9219  -39.1987
 EWU  N1   N  N     0  -0.504  41.2046  13.2674  -38.7056
 EWU  C2   C  CR6   0   0.470  42.3071  13.9513  -38.3756
 EWU  N4   N  NH2   0  -0.827  43.3400  13.2737  -37.8417
 EWU  C    C  CR56  0   0.148  42.3046  15.3306  -38.5719
 EWU  N2   N  NR15  0  -0.751  43.1971  16.3735  -38.3725
 EWU  O1   O  O2    0  -0.458  39.1405  13.1279  -39.5017
 EWU  C5   C  CH2   0  -0.230  37.9608  13.6958  -40.0617
 EWU  C6   C  CH2   0  -0.169  37.0553  14.3257  -39.0304
 EWU  O2   O  O2    0  -0.484  36.6566  13.3502  -38.1026
 EWU  C7   C  CH3   0  -0.393  35.7994  13.8642  -37.1166
 EWU  H1   H  HCH2  0   0.288  40.6345  19.1579  -39.2976
 EWU  H2   H  HCH2  0   0.286  39.4054  17.9030  -39.3435
 EWU  H3   H  HCR6  0   0.253  42.1571  19.4462  -41.3450
 EWU  H4   H  HCR6  0   0.257  42.1854  19.4916  -43.8104
 EWU  H5   H  HCR6  0   0.257  40.4390  18.2978  -45.0944
 EWU  H6   H  HCR6  0   0.257  38.6634  17.0579  -43.8943
 EWU  H7   H  HCR6  0   0.252  38.6415  17.0107  -41.4279
 EWU  H8   H  HNH2  0   0.401  43.3236  12.2694  -37.9050
 EWU  H9   H  HNH2  0   0.404  44.2533  13.6925  -37.8025
 EWU  H10  H  HNR5  0   0.421  44.1229  16.3171  -37.9804
 EWU  H11  H  HCH2  0   0.243  38.2033  14.4355  -40.8268
 EWU  H12  H  HCH2  0   0.255  37.4516  12.8620  -40.5462
 EWU  H13  H  HCH2  0   0.215  37.5588  15.1648  -38.5332
 EWU  H14  H  HCH2  0   0.213  36.1897  14.7448  -39.5649
 EWU  H15  H  HCH3  0   0.233  35.5354  13.0506  -36.4416
 EWU  H16  H  HCH3  0   0.204  36.2750  14.6594  -36.5297
 EWU  H17  H  HCH3  0   0.203  34.8757  14.2719  -37.5449

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
 EWU  C12  C11  aromatic  1.390  0.020  1.390
 EWU  C12  C14  aromatic  1.388  0.020  1.388
 EWU  C11  C10  aromatic  1.388  0.020  1.388
 EWU  C14  C13  aromatic  1.389  0.020  1.389
 EWU  C10  C9   aromatic  1.393  0.020  1.393
 EWU  C13  C9   aromatic  1.391  0.020  1.391
 EWU  C9   C8   single    1.507  0.020  1.507
 EWU  C5   O1   single    1.424  0.020  1.424
 EWU  C5   C6   single    1.510  0.020  1.510
 EWU  C8   N3   single    1.448  0.020  1.448
 EWU  O1   C3   single    1.332  0.020  1.332
 EWU  N    C3   aromatic  1.323  0.020  1.323
 EWU  N    C1   aromatic  1.323  0.020  1.323
 EWU  C3   N1   aromatic  1.323  0.020  1.323
 EWU  N3   C1   single    1.365  0.020  1.365
 EWU  N3   C4   single    1.389  0.020  1.389
 EWU  C6   O2   single    1.404  0.020  1.404
 EWU  C1   C    aromatic  1.379  0.020  1.379
 EWU  N1   C2   aromatic  1.339  0.020  1.339
 EWU  C4   O    double    1.217  0.020  1.217
 EWU  C4   N2   single    1.365  0.020  1.365
 EWU  C    C2   aromatic  1.393  0.020  1.393
 EWU  C    N2   single    1.387  0.020  1.387
 EWU  C2   N4   single    1.346  0.020  1.346
 EWU  O2   C7   single    1.404  0.020  1.404
 EWU  C8   H1   single    0.970  0.020  1.090
 EWU  C8   H2   single    0.970  0.020  1.090
 EWU  C10  H3   single    0.930  0.020  1.080
 EWU  C11  H4   single    0.930  0.020  1.080
 EWU  C12  H5   single    0.930  0.020  1.080
 EWU  C14  H6   single    0.930  0.020  1.080
 EWU  C13  H7   single    0.930  0.020  1.080
 EWU  N4   H8   single    0.890  0.020  1.040
 EWU  N4   H9   single    0.890  0.020  1.040
 EWU  N2   H10  single    0.860  0.020  1.020
 EWU  C5   H11  single    0.970  0.020  1.090
 EWU  C5   H12  single    0.970  0.020  1.090
 EWU  C6   H13  single    0.970  0.020  1.090
 EWU  C6   H14  single    0.970  0.020  1.090
 EWU  C7   H15  single    0.970  0.020  1.090
 EWU  C7   H16  single    0.970  0.020  1.090
 EWU  C7   H17  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
 EWU  N2   C4   N3   105.75  3.000
 EWU  N2   C4   O    128.05  3.000
 EWU  N3   C4   O    126.20  3.000
 EWU  C1   N3   C8   125.40  3.000
 EWU  C1   N3   C4   109.74  3.000
 EWU  C8   N3   C4   124.82  3.000
 EWU  H2   C8   H1   107.49  3.000
 EWU  H2   C8   C9   110.60  3.000
 EWU  H1   C8   C9   110.95  3.000
 EWU  H2   C8   N3   107.84  3.000
 EWU  H1   C8   N3   107.49  3.000
 EWU  C9   C8   N3   112.28  3.000
 EWU  C13  C9   C10  119.11  3.000
 EWU  C13  C9   C8   120.51  3.000
 EWU  C10  C9   C8   120.38  3.000
 EWU  H3   C10  C11  119.88  3.000
 EWU  H3   C10  C9   119.66  3.000
 EWU  C11  C10  C9   120.46  3.000
 EWU  H4   C11  C12  120.05  3.000
 EWU  H4   C11  C10  119.84  3.000
 EWU  C12  C11  C10  120.11  3.000
 EWU  H5   C12  C14  120.16  3.000
 EWU  H5   C12  C11  120.10  3.000
 EWU  C14  C12  C11  119.74  3.000
 EWU  H6   C14  C13  119.80  3.000
 EWU  H6   C14  C12  120.16  3.000
 EWU  C13  C14  C12  120.04  3.000
 EWU  H7   C13  C14  119.90  3.000
 EWU  H7   C13  C9   119.56  3.000
 EWU  C14  C13  C9   120.55  3.000
 EWU  C    C1   N    125.75  3.000
 EWU  C    C1   N3   107.72  3.000
 EWU  N    C1   N3   126.53  3.000
 EWU  C3   N    C1   112.48  3.000
 EWU  O1   C3   N1   113.22  3.000
 EWU  N1   C3   N    127.84  3.000
 EWU  O1   C3   N    118.94  3.000
 EWU  C2   N1   C3   119.04  3.000
 EWU  C    C2   N4   123.76  3.000
 EWU  N4   C2   N1   118.20  3.000
 EWU  C    C2   N1   118.01  3.000
 EWU  H9   N4   H8   115.65  3.000
 EWU  H9   N4   C2   120.19  3.000
 EWU  H8   N4   C2   117.70  3.000
 EWU  N2   C    C2   136.30  3.000
 EWU  N2   C    C1   106.81  3.000
 EWU  C2   C    C1   116.89  3.000
 EWU  H10  N2   C    127.26  3.000
 EWU  H10  N2   C4   122.74  3.000
 EWU  C    N2   C4   109.97  3.000
 EWU  C5   O1   C3   119.32  3.000
 EWU  H12  C5   H11  108.09  3.000
 EWU  H12  C5   C6   110.02  3.000
 EWU  H11  C5   C6   109.22  3.000
 EWU  H12  C5   O1   104.87  3.000
 EWU  H11  C5   O1   111.21  3.000
 EWU  C6   C5   O1   113.24  3.000
 EWU  H14  C6   H13  106.85  3.000
 EWU  H14  C6   O2   111.24  3.000
 EWU  H13  C6   O2   111.23  3.000
 EWU  H14  C6   C5   107.39  3.000
 EWU  H13  C6   C5   110.68  3.000
 EWU  O2   C6   C5   109.37  3.000
 EWU  C7   O2   C6   112.52  3.000
 EWU  H17  C7   H16  107.74  3.000
 EWU  H17  C7   H15  108.39  3.000
 EWU  H16  C7   H15  108.36  3.000
 EWU  H17  C7   O2   112.09  3.000
 EWU  H16  C7   O2   112.12  3.000
 EWU  H15  C7   O2   108.04  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
 EWU  CONST_01  C12  C11  C10  C9     0.00   0.0  0
 EWU  CONST_02  C12  C14  C13  C9     0.00   0.0  0
 EWU  CONST_03  C14  C12  C11  C10    0.00   0.0  0
 EWU  CONST_04  C14  C13  C9   C10    0.00   0.0  0
 EWU  CONST_05  C13  C14  C12  C11    0.00   0.0  0
 EWU  CONST_06  C13  C9   C10  C11    0.00   0.0  0
 EWU  CONST_07  N1   C3   N    C1     0.00   0.0  0
 EWU  CONST_08  N1   C2   C    C1     0.00   0.0  0
 EWU  CONST_09  C2   N1   C3   N      0.00   0.0  0
 EWU  CONST_10  C2   C    C1   N      0.00   0.0  0
 EWU  CONST_11  C    C1   N    C3     0.00   0.0  0
 EWU  CONST_12  C    C2   N1   C3     0.00   0.0  0
 EWU  CONST_13  C    C1   N3   C4     0.00   0.0  0
 EWU  CONST_14  C1   C    N2   C4     0.00   0.0  0
 EWU  CONST_15  N2   C    C1   N3     0.00   0.0  0
 EWU  CONST_16  C    N2   C4   N3     0.00   0.0  0
 EWU  CONST_17  N2   C4   N3   C1     0.00   0.0  0
 EWU  CONST_18  C11  C10  C9   C8   180.00   0.0  0
 EWU  CONST_19  C14  C13  C9   C8   180.00   0.0  0
 EWU  CONST_20  O1   C3   N    C1   180.00   0.0  0
 EWU  CONST_21  N4   C2   C    C1   180.00   0.0  0
 EWU  CONST_22  N4   C2   N1   C3   180.00   0.0  0
 EWU  CONST_23  O1   C3   N1   C2   180.00   0.0  0
 EWU  CONST_24  N2   C    C2   N4     0.00   0.0  0
 EWU  CONST_25  C1   N3   C4   O    180.00   0.0  0
 EWU  CONST_26  C    N2   C4   O    180.00   0.0  0
 EWU  CONST_27  C    C1   N3   C8   180.00   0.0  0
 EWU  CONST_28  N2   C4   N3   C8   180.00   0.0  0
 EWU  CONST_29  H4   C11  C10  C9   180.00   0.0  0
 EWU  CONST_30  H6   C14  C13  C9   180.00   0.0  0
 EWU  CONST_31  H5   C12  C11  C10  180.00   0.0  0
 EWU  CONST_32  H7   C13  C9   C10  180.00   0.0  0
 EWU  CONST_33  H3   C10  C11  C12  180.00   0.0  0
 EWU  CONST_34  H10  N2   C4   N3   180.00   0.0  0
 EWU  CONST_35  C8   N3   C4   O      0.00   0.0  0
 EWU  CONST_36  H8   N4   C2   N1     0.00   0.0  0
 EWU  Var_01    C9   C8   N3   C4    96.78  30.0  1
 EWU  Var_02    C10  C9   C8   N3   -78.48  30.0  3
 EWU  Var_03    C6   C5   O1   C3   -80.27  30.0  1
 EWU  Var_04    O2   C6   C5   O1   -60.06  30.0  3
 EWU  Var_05    H15  C7   O2   C6   179.87  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
 EWU  plan-1  C8   0.020
 EWU  plan-1  C9   0.020
 EWU  plan-1  C10  0.020
 EWU  plan-1  C11  0.020
 EWU  plan-1  C12  0.020
 EWU  plan-1  C14  0.020
 EWU  plan-1  C13  0.020
 EWU  plan-1  H3   0.020
 EWU  plan-1  H4   0.020
 EWU  plan-1  H5   0.020
 EWU  plan-1  H6   0.020
 EWU  plan-1  H7   0.020
 EWU  plan-2  O    0.020
 EWU  plan-2  C4   0.020
 EWU  plan-2  N3   0.020
 EWU  plan-2  C8   0.020
 EWU  plan-2  C1   0.020
 EWU  plan-2  N    0.020
 EWU  plan-2  C3   0.020
 EWU  plan-2  N1   0.020
 EWU  plan-2  C2   0.020
 EWU  plan-2  N4   0.020
 EWU  plan-2  C    0.020
 EWU  plan-2  N2   0.020
 EWU  plan-2  O1   0.020
 EWU  plan-2  H10  0.020
 EWU  plan-3  C2   0.020
 EWU  plan-3  N4   0.020
 EWU  plan-3  H8   0.020
 EWU  plan-3  H9   0.020

