# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 03:30:03 2021
#   Inital geometry file: a 89 line input string
#   Ligand name: 2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-~{N}-[1,3-bis(oxidanyl)propan-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(CC(=O)NC(CO)CO)cnc2C(=O)N1
#
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
 F7U  F7U  2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-~{N}-[1,3-bis(oxidanyl)propan-2-yl]ethanamide  ligand  34  20  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F7U
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
 F7U  C2   C  CR6   0   0.680   0.7195  27.5578  49.4848
 F7U  C4   C  CR56  0   0.505  -0.0433  25.5916  50.1369
 F7U  C5   C  CR56  0  -0.090   0.8248  24.8430  49.3647
 F7U  C6   C  CR6   0   0.502   1.7691  25.5286  48.5479
 F7U  N1   N  NR16  0  -0.726   1.6264  26.9159  48.6907
 F7U  C8   C  CR15  0   0.095  -0.3949  23.4500  50.3800
 F7U  N2   N  NH2   0  -0.831   0.7660  28.9002  49.5016
 F7U  N3   N  N     0  -0.503  -0.1448  26.9235  50.2357
 F7U  N7   N  N     0  -0.446   0.5869  23.5022  49.5328
 F7U  O6   O  O     0  -0.475   2.6148  25.0676  47.7994
 F7U  N9   N  NR5   0  -0.483  -0.8101  24.6871  50.7953
 F7U  C2B  C  CH2   0  -0.449  -1.9210  25.0042  51.6446
 F7U  C2A  C  C     0   0.556  -3.0572  25.6163  50.8312
 F7U  O2A  O  O     0  -0.481  -3.1964  25.3581  49.6486
 F7U  N2'  N  NH1   0  -0.638  -3.8745  26.4045  51.5396
 F7U  C2'  C  CH1   0  -0.153  -5.0204  27.0869  50.9722
 F7U  C1'  C  CH2   0  -0.133  -4.5878  28.4705  50.4905
 F7U  O1'  O  OH1   0  -0.670  -5.6931  29.1046  49.8939
 F7U  C3'  C  CH2   0  -0.163  -6.1531  27.1120  51.9826
 F7U  O3'  O  OH1   0  -0.674  -5.7223  27.8119  53.1288
 F7U  H1   H  HNR6  0   0.425   2.2751  27.4776  48.1539
 F7U  H2   H  HCR5  0   0.289  -0.8597  22.5500  50.7544
 F7U  H3   H  HNH2  0   0.409  -0.0014  29.3758  49.9456
 F7U  H4   H  HNH2  0   0.413   1.2214  29.4040  48.7591
 F7U  H5   H  HCH2  0   0.319  -2.2761  24.0831  52.1096
 F7U  H6   H  HCH2  0   0.294  -1.5999  25.6680  52.4486
 F7U  H7   H  HNH1  0   0.401  -3.6408  26.6164  52.4978
 F7U  H8   H  HCH1  0   0.264  -5.3638  26.5067  50.1130
 F7U  H9   H  HCH2  0   0.207  -3.7622  28.3401  49.7794
 F7U  H10  H  HCH2  0   0.199  -4.1926  29.0447  51.3375
 F7U  H11  H  HOH1  0   0.458  -5.4177  29.9778  49.6010
 F7U  H12  H  HCH2  0   0.214  -7.0314  27.5786  51.5240
 F7U  H13  H  HCH2  0   0.220  -6.4246  26.0770  52.2206
 F7U  H14  H  HOH1  0   0.461  -6.3551  27.6579  53.8357

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
 F7U  O6   C6   double    1.220  0.020  1.220
 F7U  N1   C6   single    1.402  0.020  1.402
 F7U  N1   C2   single    1.366  0.020  1.366
 F7U  C6   C5   single    1.424  0.020  1.424
 F7U  N2   C2   single    1.343  0.020  1.343
 F7U  C2   N3   double    1.309  0.020  1.309
 F7U  C5   N7   aromatic  1.372  0.020  1.372
 F7U  C5   C4   aromatic  1.382  0.020  1.382
 F7U  O2A  C2A  double    1.218  0.020  1.218
 F7U  N7   C8   aromatic  1.298  0.020  1.298
 F7U  N3   C4   single    1.339  0.020  1.339
 F7U  C4   N9   aromatic  1.356  0.020  1.356
 F7U  O1'  C1'  single    1.407  0.020  1.407
 F7U  C8   N9   aromatic  1.369  0.020  1.369
 F7U  C1'  C2'  single    1.528  0.020  1.528
 F7U  N9   C2B  single    1.434  0.020  1.434
 F7U  C2A  N2'  single    1.338  0.020  1.338
 F7U  C2A  C2B  single    1.525  0.020  1.525
 F7U  C2'  C3'  single    1.518  0.020  1.518
 F7U  C2'  N2'  single    1.449  0.020  1.449
 F7U  C3'  O3'  single    1.410  0.020  1.410
 F7U  N1   H1   single    0.860  0.020  1.020
 F7U  C8   H2   single    0.930  0.020  1.080
 F7U  N2   H3   single    0.890  0.020  1.040
 F7U  N2   H4   single    0.890  0.020  1.040
 F7U  C2B  H5   single    0.970  0.020  1.090
 F7U  C2B  H6   single    0.970  0.020  1.090
 F7U  N2'  H7   single    0.860  0.020  1.020
 F7U  C2'  H8   single    0.970  0.020  1.090
 F7U  C1'  H9   single    0.970  0.020  1.090
 F7U  C1'  H10  single    0.970  0.020  1.090
 F7U  O1'  H11  single    0.850  0.020  0.980
 F7U  C3'  H12  single    0.970  0.020  1.090
 F7U  C3'  H13  single    0.970  0.020  1.090
 F7U  O3'  H14  single    0.850  0.020  0.980

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
 F7U  N3   C2   N2   120.00  3.000
 F7U  N3   C2   N1   122.98  3.000
 F7U  N2   C2   N1   117.00  3.000
 F7U  N9   C4   N3   125.76  3.000
 F7U  N9   C4   C5   105.38  3.000
 F7U  N3   C4   C5   128.86  3.000
 F7U  N7   C5   C6   130.96  3.000
 F7U  N7   C5   C4   110.60  3.000
 F7U  C6   C5   C4   118.43  3.000
 F7U  O6   C6   N1   120.47  3.000
 F7U  N1   C6   C5   110.51  3.000
 F7U  O6   C6   C5   129.02  3.000
 F7U  H1   N1   C6   115.46  3.000
 F7U  H1   N1   C2   118.24  3.000
 F7U  C6   N1   C2   126.30  3.000
 F7U  H2   C8   N9   121.14  3.000
 F7U  H2   C8   N7   125.84  3.000
 F7U  N9   C8   N7   113.02  3.000
 F7U  H4   N2   H3   115.73  3.000
 F7U  H4   N2   C2   120.45  3.000
 F7U  H3   N2   C2   116.84  3.000
 F7U  C4   N3   C2   112.92  3.000
 F7U  C8   N7   C5   104.51  3.000
 F7U  C2B  N9   C8   127.90  3.000
 F7U  C2B  N9   C4   125.32  3.000
 F7U  C8   N9   C4   106.49  3.000
 F7U  H6   C2B  H5   107.17  3.000
 F7U  H6   C2B  C2A  111.59  3.000
 F7U  H5   C2B  C2A  108.88  3.000
 F7U  H6   C2B  N9   110.06  3.000
 F7U  H5   C2B  N9   108.53  3.000
 F7U  C2A  C2B  N9   110.49  3.000
 F7U  N2'  C2A  O2A  124.66  3.000
 F7U  N2'  C2A  C2B  114.14  3.000
 F7U  O2A  C2A  C2B  121.17  3.000
 F7U  H7   N2'  C2'  117.14  3.000
 F7U  H7   N2'  C2A  119.01  3.000
 F7U  C2'  N2'  C2A  123.57  3.000
 F7U  H8   C2'  C3'  107.33  3.000
 F7U  H8   C2'  C1'  108.79  3.000
 F7U  C3'  C2'  C1'  113.97  3.000
 F7U  H8   C2'  N2'  107.84  3.000
 F7U  C3'  C2'  N2'  109.70  3.000
 F7U  C1'  C2'  N2'  109.02  3.000
 F7U  H10  C1'  H9   106.95  3.000
 F7U  H10  C1'  O1'  112.00  3.000
 F7U  H9   C1'  O1'  111.70  3.000
 F7U  H10  C1'  C2'  109.43  3.000
 F7U  H9   C1'  C2'  108.04  3.000
 F7U  O1'  C1'  C2'  108.63  3.000
 F7U  H11  O1'  C1'  108.27  3.000
 F7U  H13  C3'  H12  107.13  3.000
 F7U  H13  C3'  O3'  111.58  3.000
 F7U  H12  C3'  O3'  111.95  3.000
 F7U  H13  C3'  C2'  108.28  3.000
 F7U  H12  C3'  C2'  109.07  3.000
 F7U  O3'  C3'  C2'  108.73  3.000
 F7U  H14  O3'  C3'  108.49  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
 F7U  CONST_01  C8   N7   C5   C4     0.00   0.0  0
 F7U  CONST_02  N7   C8   N9   C4     0.00   0.0  0
 F7U  CONST_03  N9   C8   N7   C5     0.00   0.0  0
 F7U  CONST_04  C8   N9   C4   C5     0.00   0.0  0
 F7U  CONST_05  N9   C4   C5   N7     0.00   0.0  0
 F7U  CONST_06  C5   C6   N1   C2     0.00   0.0  0
 F7U  CONST_07  N1   C2   N3   C4     0.00   0.0  0
 F7U  CONST_08  N3   C2   N1   C6     0.00   0.0  0
 F7U  CONST_09  C2B  N9   C4   C5   180.00   0.0  0
 F7U  CONST_10  C2B  N9   C4   N3     0.00   0.0  0
 F7U  CONST_11  C2B  N9   C8   N7   180.00   0.0  0
 F7U  CONST_12  O6   C6   N1   C2   180.00   0.0  0
 F7U  CONST_13  N2   C2   N3   C4   180.00   0.0  0
 F7U  CONST_14  N2   C2   N1   C6   180.00   0.0  0
 F7U  CONST_15  H2   C8   N9   C4   180.00   0.0  0
 F7U  CONST_16  H1   N1   C6   C5   180.00   0.0  0
 F7U  CONST_17  H3   N2   C2   N1   180.00   0.0  0
 F7U  CONST_19  C2'  N2'  C2A  C2B  180.00   0.0  0
 F7U  CONST_20  C2'  N2'  C2A  O2A    0.00   0.0  0
 F7U  CONST_21  H7   N2'  C2A  C2B    0.00   0.0  0
 F7U  Var_01    C2A  C2B  N9   C4    66.26  30.0  2
 F7U  Var_02    O2A  C2A  C2B  N9    26.97  30.0  2
 F7U  Var_03    C1'  C2'  N2'  C2A  -90.97  30.0  2
 F7U  Var_04    O1'  C1'  C2'  N2'  177.70  30.0  1
 F7U  Var_05    O3'  C3'  C2'  N2'   60.85  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
 F7U  plan-1  C2   0.020
 F7U  plan-1  C4   0.020
 F7U  plan-1  C5   0.020
 F7U  plan-1  C6   0.020
 F7U  plan-1  N1   0.020
 F7U  plan-1  C8   0.020
 F7U  plan-1  N2   0.020
 F7U  plan-1  N3   0.020
 F7U  plan-1  N7   0.020
 F7U  plan-1  O6   0.020
 F7U  plan-1  N9   0.020
 F7U  plan-1  C2B  0.020
 F7U  plan-1  H1   0.020
 F7U  plan-1  H2   0.020
 F7U  plan-1  H3   0.020
 F7U  plan-1  H4   0.020
 F7U  plan-2  C2B  0.020
 F7U  plan-2  C2A  0.020
 F7U  plan-2  O2A  0.020
 F7U  plan-2  N2'  0.020
 F7U  plan-2  C2'  0.020
 F7U  plan-2  H7   0.020

