# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 00:32:30 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(C[C@@H](CO)OC[P](O)(O)=O)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
 24H  24H  '{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid'  ligand  33  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_24H
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
 24H  C4    C  CR56   0   0.530  -1.1509   0.9605  -0.3664
 24H  C5    C  CR56   0  -0.060  -1.9579   0.1366  -1.1287
 24H  C6    C  CR6    0   0.487  -3.0353  -0.5358  -0.4974
 24H  C8    C  CR15   0   0.103  -0.4174   0.7777  -2.4085
 24H  O6    O  O      0  -0.508  -3.8233  -1.3448  -0.9746
 24H  N7    N  N      0  -0.468  -1.4863   0.0430  -2.4109
 24H  N1    N  NR16   0  -0.715  -3.1444  -0.1528   0.8386
 24H  C2    C  CR6    0   0.661  -2.3007   0.6953   1.4929
 24H  N2    N  NH2    0  -0.842  -2.5927   0.9499   2.7935
 24H  N3    N  N      0  -0.497  -1.3098   1.3089   0.9177
 24H  N9    N  NR5    0  -0.486  -0.1731   1.3814  -1.2064
 24H  CAJ   C  CH2    0  -0.327   1.0225   2.1168  -0.8628
 24H  CAS   C  CH1    0   0.027   2.1057   1.1892  -0.3199
 24H  CAH   C  CH2    0  -0.172   3.4447   1.8979  -0.2105
 24H  OAD   O  OH1    0  -0.675   3.3134   3.0491   0.5937
 24H  OAN   O  O2     0  -0.495   1.6701   0.7064   0.9212
 24H  CAI   C  CH2    0  -0.459   2.0114  -0.6473   1.1936
 24H  PAU   P  P      0   1.169   0.9523  -1.9542   0.3760
 24H  OAE   O  O      0  -0.870  -0.4595  -1.8209   0.9532
 24H  OAF   O  OP    -1  -0.877   1.0684  -1.6997  -1.1339
 24H  OAC   O  OP    -1  -0.921   1.6725  -3.2397   0.8294
 24H  H8    H  HCR5   0   0.266   0.2350   0.9430  -3.2536
 24H  HN1   H  HNR6   0   0.409  -3.8854  -0.5960   1.3647
 24H  HN2   H  HNH2   0   0.399  -3.1180   0.2645   3.3110
 24H  HN2A  H  HNH2   0   0.397  -1.8506   1.3784   3.3216
 24H  HAJ   H  HCH2   0   0.255   1.3737   2.6228  -1.7638
 24H  HAJA  H  HCH2   0   0.256   0.7646   2.8857  -0.1352
 24H  HAS   H  HCH1   0   0.229   2.2216   0.3658  -1.0335
 24H  HAH   H  HCH2   0   0.204   4.1804   1.1959   0.2061
 24H  HAHA  H  HCH2   0   0.190   3.7892   2.1475  -1.2235
 24H  HOAD  H  HOH1   0   0.454   4.1761   3.4667   0.6612
 24H  HAI   H  HCH2   0   0.157   3.0705  -0.8260   0.9454
 24H  HAIA  H  HCH2   0   0.180   1.9440  -0.7543   2.2826

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
 24H  C4   C5    aromatic  1.382  0.020  1.382
 24H  C4   N3    single    1.340  0.020  1.340
 24H  C4   N9    aromatic  1.356  0.020  1.356
 24H  C5   C6    single    1.418  0.020  1.418
 24H  C5   N7    aromatic  1.369  0.020  1.369
 24H  C6   O6    double    1.226  0.020  1.226
 24H  C6   N1    single    1.394  0.020  1.394
 24H  C8   N7    aromatic  1.297  0.020  1.297
 24H  C8   N9    aromatic  1.367  0.020  1.367
 24H  N1   C2    single    1.363  0.020  1.363
 24H  C2   N2    single    1.357  0.020  1.357
 24H  C2   N3    double    1.300  0.020  1.300
 24H  N9   CAJ   single    1.445  0.020  1.445
 24H  CAJ  CAS   single    1.526  0.020  1.526
 24H  CAS  CAH   single    1.519  0.020  1.519
 24H  CAS  OAN   single    1.401  0.020  1.401
 24H  CAH  OAD   single    1.410  0.020  1.410
 24H  OAN  CAI   single    1.422  0.020  1.422
 24H  CAI  PAU   single    1.870  0.020  1.870
 24H  PAU  OAE   deloc     1.531  0.020  1.531
 24H  PAU  OAF   deloc     1.536  0.020  1.536
 24H  PAU  OAC   deloc     1.542  0.020  1.542
 24H  C8   H8    single    0.930  0.020  1.080
 24H  N1   HN1   single    0.860  0.020  1.020
 24H  N2   HN2   single    0.890  0.020  1.040
 24H  N2   HN2A  single    0.890  0.020  1.040
 24H  CAJ  HAJ   single    0.970  0.020  1.090
 24H  CAJ  HAJA  single    0.970  0.020  1.090
 24H  CAS  HAS   single    0.970  0.020  1.090
 24H  CAH  HAH   single    0.970  0.020  1.090
 24H  CAH  HAHA  single    0.970  0.020  1.090
 24H  OAD  HOAD  single    0.850  0.020  0.980
 24H  CAI  HAI   single    0.970  0.020  1.090
 24H  CAI  HAIA  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
 24H  N9    C4   N3   126.75  3.000
 24H  N9    C4   C5   105.33  3.000
 24H  N3    C4   C5   127.89  3.000
 24H  N7    C5   C6   130.24  3.000
 24H  N7    C5   C4   110.85  3.000
 24H  C6    C5   C4   118.72  3.000
 24H  N1    C6   O6   120.26  3.000
 24H  N1    C6   C5   110.84  3.000
 24H  O6    C6   C5   128.89  3.000
 24H  H8    C8   N9   120.82  3.000
 24H  H8    C8   N7   125.65  3.000
 24H  N9    C8   N7   113.52  3.000
 24H  C8    N7   C5   104.09  3.000
 24H  HN1   N1   C2   118.45  3.000
 24H  HN1   N1   C6   115.82  3.000
 24H  C2    N1   C6   125.61  3.000
 24H  N3    C2   N2   119.97  3.000
 24H  N3    C2   N1   123.58  3.000
 24H  N2    C2   N1   116.32  3.000
 24H  HN2A  N2   HN2  113.88  3.000
 24H  HN2A  N2   C2   115.09  3.000
 24H  HN2   N2   C2   118.51  3.000
 24H  C2    N3   C4   113.06  3.000
 24H  CAJ   N9   C8   125.57  3.000
 24H  CAJ   N9   C4   127.39  3.000
 24H  C8    N9   C4   106.18  3.000
 24H  HAJA  CAJ  HAJ  107.48  3.000
 24H  HAJA  CAJ  CAS  111.07  3.000
 24H  HAJ   CAJ  CAS  110.31  3.000
 24H  HAJA  CAJ  N9   108.78  3.000
 24H  HAJ   CAJ  N9   107.81  3.000
 24H  CAS   CAJ  N9   111.26  3.000
 24H  HAS   CAS  OAN  110.54  3.000
 24H  HAS   CAS  CAH  107.72  3.000
 24H  OAN   CAS  CAH  111.78  3.000
 24H  HAS   CAS  CAJ  107.47  3.000
 24H  OAN   CAS  CAJ  107.69  3.000
 24H  CAH   CAS  CAJ  111.58  3.000
 24H  HAHA  CAH  HAH  106.54  3.000
 24H  HAHA  CAH  OAD  111.69  3.000
 24H  HAH   CAH  OAD  111.57  3.000
 24H  HAHA  CAH  CAS  108.42  3.000
 24H  HAH   CAH  CAS  108.63  3.000
 24H  OAD   CAH  CAS  109.87  3.000
 24H  HOAD  OAD  CAH  108.14  3.000
 24H  CAI   OAN  CAS  115.02  3.000
 24H  HAIA  CAI  HAI  105.48  3.000
 24H  HAIA  CAI  PAU  109.34  3.000
 24H  HAI   CAI  PAU  109.41  3.000
 24H  HAIA  CAI  OAN  105.57  3.000
 24H  HAI   CAI  OAN  109.98  3.000
 24H  PAU   CAI  OAN  116.45  3.000
 24H  OAC   PAU  OAF  113.08  3.000
 24H  OAC   PAU  OAE  113.11  3.000
 24H  OAF   PAU  OAE  115.21  3.000
 24H  OAC   PAU  CAI  100.93  3.000
 24H  OAF   PAU  CAI  105.73  3.000
 24H  OAE   PAU  CAI  107.25  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
 24H  CONST_01  C8    N7   C5   C4     0.00   0.0  0
 24H  CONST_02  N7    C8   N9   C4     0.00   0.0  0
 24H  CONST_03  C8    N9   C4   C5     0.00   0.0  0
 24H  CONST_04  N9    C8   N7   C5     0.00   0.0  0
 24H  CONST_05  N9    C4   C5   N7     0.00   0.0  0
 24H  CONST_06  N1    C2   N3   C4     0.00   0.0  0
 24H  CONST_07  C2    N1   C6   C5     0.00   0.0  0
 24H  CONST_08  N3    C2   N1   C6     0.00   0.0  0
 24H  CONST_09  CAJ   N9   C4   C5   180.00   0.0  0
 24H  CONST_10  CAJ   N9   C8   N7   180.00   0.0  0
 24H  CONST_11  CAJ   N9   C4   N3     0.00   0.0  0
 24H  CONST_12  N2    C2   N3   C4   180.00   0.0  0
 24H  CONST_13  N2    C2   N1   C6   180.00   0.0  0
 24H  CONST_14  C2    N1   C6   O6   180.00   0.0  0
 24H  CONST_15  H8    C8   N9   C4   180.00   0.0  0
 24H  CONST_16  HN1   N1   C6   C5   180.00   0.0  0
 24H  CONST_18  HN2A  N2   C2   N1   180.00   0.0  0
 24H  Var_01    CAS   CAJ  N9   C4    80.88  30.0  2
 24H  Var_02    PAU   CAI  OAN  CAS  -78.71  30.0  3
 24H  Var_03    OAE   PAU  CAI  OAN  -64.80  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 24H  chir_01  CAS  CAJ  CAH  OAN  negativ

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
 24H  plan-1  C4    0.020
 24H  plan-1  C5    0.020
 24H  plan-1  C6    0.020
 24H  plan-1  C8    0.020
 24H  plan-1  O6    0.020
 24H  plan-1  N7    0.020
 24H  plan-1  N1    0.020
 24H  plan-1  C2    0.020
 24H  plan-1  N2    0.020
 24H  plan-1  N3    0.020
 24H  plan-1  N9    0.020
 24H  plan-1  CAJ   0.020
 24H  plan-1  H8    0.020
 24H  plan-1  HN1   0.020
 24H  plan-1  HN2   0.020
 24H  plan-1  HN2A  0.020

