# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:31:33 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-(6-azanyl-8-methyl-purin-9-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2c(N)ncnc2n1CCO
#
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
 JXZ  JXZ  2-(6-azanyl-8-methyl-purin-9-yl)ethanol  ligand  25  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JXZ
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
 JXZ  C2   C  CR16  0   0.037   1.6954   2.0454   0.2179
 JXZ  C4   C  CR56  0   0.484   0.2500   0.3936   0.2567
 JXZ  C5   C  CR56  0   0.004   1.2215  -0.5455  -0.0471
 JXZ  C6   C  CR6   0   0.452   2.5275  -0.0553  -0.2162
 JXZ  N7   N  N     0  -0.467   0.6762  -1.8004  -0.1229
 JXZ  C8   C  CR5   0   0.438  -0.5930  -1.6289   0.1282
 JXZ  CAA  C  CH3   0  -0.762  -1.6167  -2.7023   0.1550
 JXZ  CAE  C  CH2   0  -0.129  -2.8796   0.7099  -0.6526
 JXZ  N1   N  N     0  -0.473   2.7288   1.2606  -0.0760
 JXZ  N3   N  N     0  -0.456   0.4314   1.7045   0.4013
 JXZ  N6   N  NH2   0  -0.801   3.5640  -0.8455  -0.5072
 JXZ  N9   N  NR5   0  -0.530  -0.9089  -0.3146   0.3752
 JXZ  OAC  O  OH1   0  -0.647  -4.1382   1.2321  -0.3075
 JXZ  H1   H  HCR6  0   0.252   1.9257   3.1009   0.3174
 JXZ  H2   H  HCH3  0   0.269  -2.1248  -2.7483   1.1193
 JXZ  H3   H  HCH3  0   0.265  -2.3777  -2.5496  -0.6121
 JXZ  H4   H  HCH3  0   0.272  -1.1395  -3.6621  -0.0255
 JXZ  H5   H  HCH2  0   0.210  -2.2392   1.4592  -1.1342
 JXZ  H6   H  HCH2  0   0.195  -2.9620  -0.1382  -1.3448
 JXZ  H7   H  HCH2  0   0.265  -2.0991   1.0806   1.3254
 JXZ  H8   H  HCH2  0   0.262  -2.8292  -0.5073   1.1318
 JXZ  H9   H  HNH2  0   0.380   4.4821  -0.4558  -0.6301
 JXZ  H10  H  HNH2  0   0.389   3.4461  -1.8359  -0.6238
 JXZ  H11  H  HOH1  0   0.440  -4.5802   1.5115  -1.1138
 JXZ  CAF  C  CH2   0  -0.347  -2.2162   0.2448   0.6351

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
 JXZ  N6   C6   single    1.335  0.020  1.335
 JXZ  C6   N1   aromatic  1.339  0.020  1.339
 JXZ  C6   C5   aromatic  1.405  0.020  1.405
 JXZ  N1   C2   aromatic  1.330  0.020  1.330
 JXZ  OAC  CAE  single    1.406  0.020  1.406
 JXZ  N7   C5   aromatic  1.370  0.020  1.370
 JXZ  N7   C8   aromatic  1.305  0.020  1.305
 JXZ  C5   C4   aromatic  1.385  0.020  1.385
 JXZ  C2   N3   aromatic  1.322  0.020  1.322
 JXZ  C8   CAA  single    1.484  0.020  1.484
 JXZ  C8   N9   aromatic  1.374  0.020  1.374
 JXZ  C4   N3   aromatic  1.331  0.020  1.331
 JXZ  C4   N9   aromatic  1.363  0.020  1.363
 JXZ  CAE  CAF  single    1.521  0.020  1.521
 JXZ  N9   CAF  single    1.446  0.020  1.446
 JXZ  C2   H1   single    0.930  0.020  1.080
 JXZ  CAA  H2   single    0.970  0.020  1.090
 JXZ  CAA  H3   single    0.970  0.020  1.090
 JXZ  CAA  H4   single    0.970  0.020  1.090
 JXZ  CAE  H5   single    0.970  0.020  1.090
 JXZ  CAE  H6   single    0.970  0.020  1.090
 JXZ  CAF  H7   single    0.970  0.020  1.090
 JXZ  CAF  H8   single    0.970  0.020  1.090
 JXZ  N6   H9   single    0.860  0.020  1.020
 JXZ  N6   H10  single    0.860  0.020  1.020
 JXZ  OAC  H11  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
 JXZ  H1   C2   N3   116.17  3.000
 JXZ  H1   C2   N1   115.43  3.000
 JXZ  N3   C2   N1   128.40  3.000
 JXZ  N9   C4   N3   128.16  3.000
 JXZ  N9   C4   C5   105.26  3.000
 JXZ  N3   C4   C5   126.58  3.000
 JXZ  N7   C5   C6   133.05  3.000
 JXZ  N7   C5   C4   110.73  3.000
 JXZ  C6   C5   C4   116.22  3.000
 JXZ  N6   C6   N1   119.19  3.000
 JXZ  N1   C6   C5   118.04  3.000
 JXZ  N6   C6   C5   122.77  3.000
 JXZ  C8   N7   C5   104.83  3.000
 JXZ  N9   C8   CAA  122.02  3.000
 JXZ  N9   C8   N7   112.57  3.000
 JXZ  CAA  C8   N7   125.41  3.000
 JXZ  H4   CAA  H3   108.24  3.000
 JXZ  H4   CAA  H2   108.30  3.000
 JXZ  H3   CAA  H2   107.60  3.000
 JXZ  H4   CAA  C8   109.45  3.000
 JXZ  H3   CAA  C8   111.54  3.000
 JXZ  H2   CAA  C8   111.58  3.000
 JXZ  H6   CAE  H5   107.14  3.000
 JXZ  H6   CAE  OAC  112.00  3.000
 JXZ  H5   CAE  OAC  112.13  3.000
 JXZ  H6   CAE  CAF  109.28  3.000
 JXZ  H5   CAE  CAF  109.01  3.000
 JXZ  OAC  CAE  CAF  107.23  3.000
 JXZ  C6   N1   C2   119.09  3.000
 JXZ  C4   N3   C2   111.66  3.000
 JXZ  H10  N6   H9   118.39  3.000
 JXZ  H10  N6   C6   121.18  3.000
 JXZ  H9   N6   C6   120.42  3.000
 JXZ  CAF  N9   C8   127.62  3.000
 JXZ  CAF  N9   C4   125.69  3.000
 JXZ  C8   N9   C4   106.61  3.000
 JXZ  H11  OAC  CAE  108.29  3.000
 JXZ  H8   CAF  H7   107.51  3.000
 JXZ  H8   CAF  N9   108.88  3.000
 JXZ  H7   CAF  N9   108.26  3.000
 JXZ  H8   CAF  CAE  110.57  3.000
 JXZ  H7   CAF  CAE  110.39  3.000
 JXZ  N9   CAF  CAE  111.13  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
 JXZ  CONST_01  C5   C6   N1   C2     0.00   0.0  0
 JXZ  CONST_02  C5   C4   N3   C2     0.00   0.0  0
 JXZ  CONST_03  N9   C4   N3   C2   180.00   0.0  0
 JXZ  CONST_04  N1   C6   C5   C4     0.00   0.0  0
 JXZ  CONST_05  C8   N7   C5   C4     0.00   0.0  0
 JXZ  CONST_06  N1   C2   N3   C4     0.00   0.0  0
 JXZ  CONST_07  N7   C8   N9   C4     0.00   0.0  0
 JXZ  CONST_08  N9   C8   N7   C5     0.00   0.0  0
 JXZ  CONST_09  C8   N9   C4   C5     0.00   0.0  0
 JXZ  CONST_10  N3   C2   N1   C6     0.00   0.0  0
 JXZ  CONST_11  C8   N7   C5   C6   180.00   0.0  0
 JXZ  CONST_12  N3   C4   C5   C6     0.00   0.0  0
 JXZ  CONST_13  N9   C4   C5   C6   180.00   0.0  0
 JXZ  CONST_14  N1   C6   C5   N7   180.00   0.0  0
 JXZ  CONST_15  N3   C4   C5   N7   180.00   0.0  0
 JXZ  CONST_16  N9   C4   C5   N7     0.00   0.0  0
 JXZ  CONST_17  N3   C4   N9   C8   180.00   0.0  0
 JXZ  CONST_18  N6   C6   N1   C2   180.00   0.0  0
 JXZ  CONST_19  N6   C6   C5   C4   180.00   0.0  0
 JXZ  CONST_20  CAA  C8   N9   C4   180.00   0.0  0
 JXZ  CONST_21  CAA  C8   N7   C5   180.00   0.0  0
 JXZ  CONST_22  CAF  N9   C4   C5   180.00   0.0  0
 JXZ  CONST_23  N6   C6   C5   N7     0.00   0.0  0
 JXZ  CONST_24  CAF  N9   C8   N7   180.00   0.0  0
 JXZ  CONST_25  N3   C4   N9   CAF    0.00   0.0  0
 JXZ  CONST_26  H1   C2   N3   C4   180.00   0.0  0
 JXZ  CONST_27  H9   N6   C6   C5   180.00   0.0  0
 JXZ  CONST_28  H10  N6   C6   C5     0.00   0.0  0
 JXZ  Var_01    CAE  CAF  N9   C4    84.55  30.0  2
 JXZ  Var_02    H2   CAA  C8   N7   122.24  30.0  2
 JXZ  Var_03    OAC  CAE  CAF  N9   179.83  30.0  1

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
 JXZ  plan-1  C2   0.020
 JXZ  plan-1  C4   0.020
 JXZ  plan-1  C5   0.020
 JXZ  plan-1  C6   0.020
 JXZ  plan-1  N7   0.020
 JXZ  plan-1  C8   0.020
 JXZ  plan-1  CAA  0.020
 JXZ  plan-1  N1   0.020
 JXZ  plan-1  N3   0.020
 JXZ  plan-1  N6   0.020
 JXZ  plan-1  N9   0.020
 JXZ  plan-1  H1   0.020
 JXZ  plan-1  CAF  0.020
 JXZ  plan-2  C6   0.020
 JXZ  plan-2  N6   0.020
 JXZ  plan-2  H9   0.020
 JXZ  plan-2  H10  0.020

