# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:58:07 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N
#
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
 TXC  TXC  '2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate'  ligand  43  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TXC
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
 TXC  CG2   C  CH3   0  -0.649   4.5281   2.4195   1.0945
 TXC  CB    C  CH1   0  -0.238   3.8637   1.3785   0.2014
 TXC  CG1   C  CH3   0  -0.674   3.4547   1.9905  -1.1356
 TXC  CA    C  CH1   0  -0.206   4.7851   0.1503   0.0301
 TXC  N     N  NH2   0  -0.780   6.0263   0.5008  -0.6173
 TXC  C     C  C     0   0.576   4.0356  -0.9743  -0.6745
 TXC  O     O  O     0  -0.449   4.2955  -1.3930  -1.7754
 TXC  OAO   O  O2    0  -0.451   3.0440  -1.4403   0.0711
 TXC  CAI   C  CH2   0  -0.206   2.1996  -2.4577  -0.4708
 TXC  CAH   C  CH2   0  -0.182   1.0631  -2.6671   0.4922
 TXC  OAN   O  O2    0  -0.471   0.2767  -1.4987   0.5257
 TXC  CAJ   C  CH2   0  -0.021  -0.7052  -1.5346   1.5169
 TXC  N9    N  NR5   0  -0.528  -1.4564  -0.3192   1.4431
 TXC  C8    C  CR15  0   0.099  -1.1484   0.8745   2.0488
 TXC  N7    N  N     0  -0.440  -1.9658   1.8283   1.7324
 TXC  C5    C  CR56  0  -0.090  -2.8570   1.2470   0.8646
 TXC  C4    C  CR56  0   0.505  -2.5505  -0.0858   0.6674
 TXC  N3    N  N     0  -0.511  -3.1784  -0.9821  -0.1033
 TXC  C2    C  CR6   0   0.690  -4.2213  -0.4860  -0.7221
 TXC  N2    N  NH2   0  -0.831  -4.9767  -1.2752  -1.4981
 TXC  N1    N  NR16  0  -0.726  -4.6126   0.8158  -0.5928
 TXC  C6    C  CR6   0   0.504  -3.9868   1.7942   0.1907
 TXC  O6    O  O     0  -0.473  -4.4235   2.9321   0.2269
 TXC  HG21  H  HCH3  0   0.226   3.8643   3.2714   1.2490
 TXC  HG22  H  HCH3  0   0.224   4.7718   2.0047   2.0743
 TXC  HG23  H  HCH3  0   0.223   5.4508   2.7879   0.6469
 TXC  HB    H  HCH1  0   0.236   2.9569   1.0338   0.7071
 TXC  HG11  H  HCH3  0   0.230   2.9454   1.2785  -1.7877
 TXC  HG12  H  HCH3  0   0.238   2.7677   2.8215  -0.9723
 TXC  HG13  H  HCH3  0   0.222   4.3147   2.3880  -1.6783
 TXC  HA    H  HCH1  0   0.271   5.0229  -0.2120   1.0361
 TXC  HN1   H  HNH2  0   0.355   6.6760  -0.2728  -0.5668
 TXC  HN2   H  HNH2  0   0.345   5.8784   0.6758  -1.6031
 TXC  HAI1  H  HCH2  0   0.246   1.8240  -2.1631  -1.4533
 TXC  HAI2  H  HCH2  0   0.249   2.7535  -3.3921  -0.5845
 TXC  HAH1  H  HCH2  0   0.229   0.4795  -3.5313   0.1500
 TXC  HAH2  H  HCH2  0   0.225   1.4519  -2.9136   1.4892
 TXC  HAJ1  H  HCH2  0   0.242  -1.3942  -2.3746   1.3828
 TXC  HAJ2  H  HCH2  0   0.246  -0.2651  -1.6089   2.5173
 TXC  H8    H  HCR5  0   0.291  -0.3068   0.9579   2.7206
 TXC  H21N  H  HNH2  0   0.413  -4.6197  -2.1888  -1.7199
 TXC  H22N  H  HNH2  0   0.415  -5.6409  -0.8861  -2.1450
 TXC  H1    H  HNR6  0   0.426  -5.4363   1.1208  -1.0959

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
 TXC  CG2  CB    single    1.524  0.020  1.524
 TXC  CB   CG1   single    1.526  0.020  1.526
 TXC  CB   CA    single    1.545  0.020  1.545
 TXC  CA   N     single    1.443  0.020  1.443
 TXC  CA   C     single    1.524  0.020  1.524
 TXC  C    O     double    1.206  0.020  1.206
 TXC  C    OAO   single    1.325  0.020  1.325
 TXC  OAO  CAI   single    1.429  0.020  1.429
 TXC  CAI  CAH   single    1.504  0.020  1.504
 TXC  CAH  OAN   single    1.409  0.020  1.409
 TXC  OAN  CAJ   single    1.396  0.020  1.396
 TXC  CAJ  N9    single    1.431  0.020  1.431
 TXC  N9   C8    aromatic  1.373  0.020  1.373
 TXC  N9   C4    aromatic  1.361  0.020  1.361
 TXC  C8   N7    aromatic  1.295  0.020  1.295
 TXC  N7   C5    aromatic  1.373  0.020  1.373
 TXC  C5   C4    aromatic  1.382  0.020  1.382
 TXC  C5   C6    single    1.425  0.020  1.425
 TXC  C4   N3    single    1.338  0.020  1.338
 TXC  N3   C2    double    1.310  0.020  1.310
 TXC  C2   N2    single    1.340  0.020  1.340
 TXC  C2   N1    single    1.365  0.020  1.365
 TXC  N1   C6    single    1.401  0.020  1.401
 TXC  C6   O6    double    1.219  0.020  1.219
 TXC  CG2  HG21  single    0.970  0.020  1.090
 TXC  CG2  HG22  single    0.970  0.020  1.090
 TXC  CG2  HG23  single    0.970  0.020  1.090
 TXC  CB   HB    single    0.970  0.020  1.090
 TXC  CG1  HG11  single    0.970  0.020  1.090
 TXC  CG1  HG12  single    0.970  0.020  1.090
 TXC  CG1  HG13  single    0.970  0.020  1.090
 TXC  CA   HA    single    0.970  0.020  1.090
 TXC  N    HN1   single    0.890  0.020  1.040
 TXC  N    HN2   single    0.890  0.020  1.040
 TXC  CAI  HAI1  single    0.970  0.020  1.090
 TXC  CAI  HAI2  single    0.970  0.020  1.090
 TXC  CAH  HAH1  single    0.970  0.020  1.090
 TXC  CAH  HAH2  single    0.970  0.020  1.090
 TXC  CAJ  HAJ1  single    0.970  0.020  1.090
 TXC  CAJ  HAJ2  single    0.970  0.020  1.090
 TXC  C8   H8    single    0.930  0.020  1.080
 TXC  N2   H21N  single    0.890  0.020  1.040
 TXC  N2   H22N  single    0.890  0.020  1.040
 TXC  N1   H1    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
 TXC  HG23  CG2  HG22  107.95  3.000
 TXC  HG23  CG2  HG21  108.03  3.000
 TXC  HG22  CG2  HG21  107.78  3.000
 TXC  HG23  CG2  CB    111.06  3.000
 TXC  HG22  CG2  CB    111.33  3.000
 TXC  HG21  CG2  CB    110.55  3.000
 TXC  HB    CB   CA    107.16  3.000
 TXC  HB    CB   CG1   108.01  3.000
 TXC  CA    CB   CG1   112.42  3.000
 TXC  HB    CB   CG2   107.80  3.000
 TXC  CA    CB   CG2   110.36  3.000
 TXC  CG1   CB   CG2   110.87  3.000
 TXC  HG13  CG1  HG12  107.05  3.000
 TXC  HG13  CG1  HG11  107.94  3.000
 TXC  HG12  CG1  HG11  107.01  3.000
 TXC  HG13  CG1  CB    111.74  3.000
 TXC  HG12  CG1  CB    110.07  3.000
 TXC  HG11  CG1  CB    112.75  3.000
 TXC  HA    CA   C     106.70  3.000
 TXC  HA    CA   N     107.79  3.000
 TXC  C     CA   N     113.25  3.000
 TXC  HA    CA   CB    106.89  3.000
 TXC  C     CA   CB    110.16  3.000
 TXC  N     CA   CB    111.69  3.000
 TXC  HN2   N    HN1   105.94  3.000
 TXC  HN2   N    CA    110.69  3.000
 TXC  HN1   N    CA    110.14  3.000
 TXC  OAO   C    O     123.55  3.000
 TXC  OAO   C    CA    111.55  3.000
 TXC  O     C    CA    124.90  3.000
 TXC  CAI   OAO  C     118.63  3.000
 TXC  HAI2  CAI  HAI1  108.15  3.000
 TXC  HAI2  CAI  CAH   109.31  3.000
 TXC  HAI1  CAI  CAH   110.70  3.000
 TXC  HAI2  CAI  OAO   110.43  3.000
 TXC  HAI1  CAI  OAO   110.63  3.000
 TXC  CAH   CAI  OAO   107.62  3.000
 TXC  HAH2  CAH  HAH1  107.14  3.000
 TXC  HAH2  CAH  OAN   111.24  3.000
 TXC  HAH1  CAH  OAN   111.33  3.000
 TXC  HAH2  CAH  CAI   110.18  3.000
 TXC  HAH1  CAH  CAI   108.16  3.000
 TXC  OAN   CAH  CAI   108.75  3.000
 TXC  CAJ   OAN  CAH   112.84  3.000
 TXC  HAJ2  CAJ  HAJ1  108.22  3.000
 TXC  HAJ2  CAJ  N9    108.40  3.000
 TXC  HAJ1  CAJ  N9    108.36  3.000
 TXC  HAJ2  CAJ  OAN   111.57  3.000
 TXC  HAJ1  CAJ  OAN   112.06  3.000
 TXC  N9    CAJ  OAN   108.11  3.000
 TXC  C4    N9   C8    106.41  3.000
 TXC  C4    N9   CAJ   126.65  3.000
 TXC  C8    N9   CAJ   126.71  3.000
 TXC  H8    C8   N7    125.92  3.000
 TXC  H8    C8   N9    121.07  3.000
 TXC  N7    C8   N9    113.00  3.000
 TXC  C5    N7   C8    104.61  3.000
 TXC  C6    C5   C4    118.60  3.000
 TXC  C6    C5   N7    130.62  3.000
 TXC  C4    C5   N7    110.77  3.000
 TXC  N3    C4   C5    128.62  3.000
 TXC  N3    C4   N9    126.18  3.000
 TXC  C5    C4   N9    105.20  3.000
 TXC  C2    N3   C4    113.06  3.000
 TXC  N1    C2   N2    117.05  3.000
 TXC  N1    C2   N3    122.98  3.000
 TXC  N2    C2   N3    119.95  3.000
 TXC  H22N  N2   H21N  116.37  3.000
 TXC  H22N  N2   C2    121.13  3.000
 TXC  H21N  N2   C2    117.55  3.000
 TXC  H1    N1   C6    115.53  3.000
 TXC  H1    N1   C2    118.26  3.000
 TXC  C6    N1   C2    126.21  3.000
 TXC  O6    C6   N1    120.55  3.000
 TXC  O6    C6   C5    128.93  3.000
 TXC  N1    C6   C5    110.52  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
 TXC  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 TXC  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 TXC  CONST_03  C5    C4   N9   C8      0.00   0.0  0
 TXC  CONST_04  C4    C5   N7   C8      0.00   0.0  0
 TXC  CONST_05  C4    N9   C8   N7      0.00   0.0  0
 TXC  CONST_06  C2    N1   C6   C5      0.00   0.0  0
 TXC  CONST_07  N1    C2   N3   C4      0.00   0.0  0
 TXC  CONST_08  C6    N1   C2   N3      0.00   0.0  0
 TXC  CONST_09  N7    C8   N9   CAJ   180.00   0.0  0
 TXC  CONST_10  C5    C4   N9   CAJ   180.00   0.0  0
 TXC  CONST_11  N3    C4   N9   CAJ     0.00   0.0  0
 TXC  CONST_12  N2    C2   N3   C4    180.00   0.0  0
 TXC  CONST_13  O6    C6   N1   C2    180.00   0.0  0
 TXC  CONST_14  C6    N1   C2   N2    180.00   0.0  0
 TXC  CONST_15  H8    C8   N7   C5    180.00   0.0  0
 TXC  CONST_16  H1    N1   C6   C5    180.00   0.0  0
 TXC  CONST_17  H21N  N2   C2   N3      0.00   0.0  0
 TXC  CONST_18  H22N  N2   C2   N3    180.00   0.0  0
 TXC  Var_01    C8    N9   CAJ  OAN   -86.03  30.0  2
 TXC  Var_02    N9    CAJ  OAN  CAH  -178.83  30.0  3
 TXC  Var_03    CAH   CAI  OAO  C    -172.47  30.0  3
 TXC  Var_04    OAN   CAH  CAI  OAO    66.00  30.0  3
 TXC  Var_05    HG11  CG1  CB   CG2  -178.11  30.0  3
 TXC  Var_06    HG21  CG2  CB   CG1    56.95  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
 TXC  chir_01  CA  CB  N  C  positiv

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
 TXC  plan-1  CAJ   0.020
 TXC  plan-1  N9    0.020
 TXC  plan-1  C8    0.020
 TXC  plan-1  N7    0.020
 TXC  plan-1  C5    0.020
 TXC  plan-1  C4    0.020
 TXC  plan-1  N3    0.020
 TXC  plan-1  C2    0.020
 TXC  plan-1  N2    0.020
 TXC  plan-1  N1    0.020
 TXC  plan-1  C6    0.020
 TXC  plan-1  O6    0.020
 TXC  plan-1  H8    0.020
 TXC  plan-1  H21N  0.020
 TXC  plan-1  H22N  0.020
 TXC  plan-1  H1    0.020
 TXC  plan-2  CA    0.020
 TXC  plan-2  C     0.020
 TXC  plan-2  O     0.020
 TXC  plan-2  OAO   0.020

