# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:23:34 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CO)CCNc1ncnc2nc[nH]c12
#
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
 WA2  WA2  (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol  ligand  31  16  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WA2
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
 WA2  N1    N  N     0  -0.488   1.2494   1.5428  -0.0022
 WA2  C2    C  CR16  0   0.025   2.4578   2.1121  -0.0039
 WA2  N3    N  N     0  -0.448   3.6373   1.5318  -0.0026
 WA2  C4    C  CR56  0   0.279   3.5645   0.1919  -0.0032
 WA2  C5    C  CR56  0   0.158   2.3633  -0.5083  -0.0045
 WA2  C6    C  CR6   0   0.536   1.1566   0.2135  -0.0022
 WA2  N6    N  NH1   0  -0.672  -0.0505  -0.3640  -0.0066
 WA2  N7    N  NR15  0  -0.647   2.7177  -1.8308  -0.0059
 WA2  C8    C  CR15  0   0.111   4.0650  -1.8638  -0.0060
 WA2  N9    N  N     0  -0.460   4.6166  -0.6764  -0.0036
 WA2  CAA   C  CH3   0  -0.665  -4.0958   1.1501  -0.9645
 WA2  CAE   C  CH2   0  -0.123  -4.9097  -0.9565   0.1481
 WA2  CAF   C  CH2   0  -0.234  -1.2921   0.3811   0.0394
 WA2  CAG   C  CH2   0  -0.475  -2.4708  -0.5747  -0.0594
 WA2  CAP   C  CH1   0  -0.273  -3.8253   0.1116   0.1200
 WA2  H2    H  HCR6  0   0.247   2.4536   3.1975  -0.0037
 WA2  HN6   H  HNH1  0   0.402  -0.1055  -1.3661   0.0664
 WA2  H8    H  HCR5  0   0.293   4.6013  -2.8005  -0.0076
 WA2  HAAA  H  HCH3  0   0.237  -5.0776   1.6052  -0.8426
 WA2  HAAB  H  HCH3  0   0.232  -3.3633   1.9574  -0.9494
 WA2  HOAB  H  HOH1  0   0.453  -6.8347  -1.0416   0.3559
 WA2  HAE   H  HCH2  0   0.197  -4.6610  -1.7011   0.9169
 WA2  HAEA  H  HCH2  0   0.185  -4.9102  -1.4850  -0.8163
 WA2  HAF   H  HCH2  0   0.230  -1.3553   0.9580   0.9682
 WA2  HAFA  H  HCH2  0   0.239  -1.3070   1.1016  -0.7801
 WA2  HAG   H  HCH2  0   0.233  -2.4439  -1.0881  -1.0272
 WA2  HAGA  H  HCH2  0   0.237  -2.3606  -1.3469   0.7097
 WA2  HAP   H  HCH1  0   0.225  -3.8224   0.6135   1.0958
 WA2  HN7   H  HNR5  0   0.429   2.1139  -2.6380  -0.0141
 WA2  HAA   H  HCH3  0   0.214  -4.0620   0.6904  -1.9559
 WA2  OAB   O  OH1   0  -0.673  -6.1602  -0.3590   0.4079

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
 WA2  N1   C6    aromatic  1.333  0.020  1.333
 WA2  N1   C2    aromatic  1.336  0.020  1.336
 WA2  C2   N3    aromatic  1.315  0.020  1.315
 WA2  C2   H2    single    0.930  0.020  1.080
 WA2  N3   C4    aromatic  1.342  0.020  1.342
 WA2  C5   C4    aromatic  1.390  0.020  1.390
 WA2  C4   N9    aromatic  1.364  0.020  1.364
 WA2  C6   C5    aromatic  1.406  0.020  1.406
 WA2  C5   N7    aromatic  1.369  0.020  1.369
 WA2  N6   C6    single    1.338  0.020  1.338
 WA2  CAF  N6    single    1.449  0.020  1.449
 WA2  N6   HN6   single    0.860  0.020  1.020
 WA2  N7   C8    aromatic  1.348  0.020  1.348
 WA2  C8   N9    aromatic  1.309  0.020  1.309
 WA2  C8   H8    single    0.930  0.020  1.080
 WA2  CAA  CAP   single    1.526  0.020  1.526
 WA2  CAA  HAA   single    0.970  0.020  1.090
 WA2  CAA  HAAA  single    0.970  0.020  1.090
 WA2  CAA  HAAB  single    0.970  0.020  1.090
 WA2  CAE  OAB   single    1.410  0.020  1.410
 WA2  OAB  HOAB  single    0.850  0.020  0.980
 WA2  CAE  CAP   single    1.522  0.020  1.522
 WA2  CAE  HAE   single    0.970  0.020  1.090
 WA2  CAE  HAEA  single    0.970  0.020  1.090
 WA2  CAG  CAF   single    1.521  0.020  1.521
 WA2  CAF  HAF   single    0.970  0.020  1.090
 WA2  CAF  HAFA  single    0.970  0.020  1.090
 WA2  CAP  CAG   single    1.529  0.020  1.529
 WA2  CAG  HAG   single    0.970  0.020  1.090
 WA2  CAG  HAGA  single    0.970  0.020  1.090
 WA2  CAP  HAP   single    0.970  0.020  1.090
 WA2  N7   HN7   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
 WA2  C6    N1   C2    119.22  3.000
 WA2  H2    C2   N3    116.42  3.000
 WA2  H2    C2   N1    115.01  3.000
 WA2  N3    C2   N1    128.57  3.000
 WA2  C4    N3   C2    113.09  3.000
 WA2  N9    C4   C5    110.23  3.000
 WA2  N9    C4   N3    126.43  3.000
 WA2  C5    C4   N3    123.35  3.000
 WA2  N7    C5   C6    135.89  3.000
 WA2  N7    C5   C4    105.24  3.000
 WA2  C6    C5   C4    118.87  3.000
 WA2  N6    C6   C5    123.54  3.000
 WA2  N6    C6   N1    119.56  3.000
 WA2  C5    C6   N1    116.90  3.000
 WA2  HN6   N6   CAF   117.58  3.000
 WA2  HN6   N6   C6    118.61  3.000
 WA2  CAF   N6   C6    123.44  3.000
 WA2  HN7   N7   C8    125.39  3.000
 WA2  HN7   N7   C5    128.20  3.000
 WA2  C8    N7   C5    106.40  3.000
 WA2  H8    C8   N9    125.30  3.000
 WA2  H8    C8   N7    121.19  3.000
 WA2  N9    C8   N7    113.51  3.000
 WA2  C8    N9   C4    104.62  3.000
 WA2  HAAB  CAA  HAAA  107.14  3.000
 WA2  HAAB  CAA  HAA   107.65  3.000
 WA2  HAAA  CAA  HAA   107.76  3.000
 WA2  HAAB  CAA  CAP   112.03  3.000
 WA2  HAAA  CAA  CAP   111.39  3.000
 WA2  HAA   CAA  CAP   110.67  3.000
 WA2  HAEA  CAE  HAE   106.74  3.000
 WA2  HAEA  CAE  CAP   108.74  3.000
 WA2  HAE   CAE  CAP   109.10  3.000
 WA2  HAEA  CAE  OAB   111.39  3.000
 WA2  HAE   CAE  OAB   111.04  3.000
 WA2  CAP   CAE  OAB   109.75  3.000
 WA2  HAFA  CAF  HAF   106.76  3.000
 WA2  HAFA  CAF  CAG   110.83  3.000
 WA2  HAF   CAF  CAG   109.96  3.000
 WA2  HAFA  CAF  N6    109.11  3.000
 WA2  HAF   CAF  N6    110.32  3.000
 WA2  CAG   CAF  N6    109.81  3.000
 WA2  HAGA  CAG  HAG   106.70  3.000
 WA2  HAGA  CAG  CAP   108.85  3.000
 WA2  HAG   CAG  CAP   109.61  3.000
 WA2  HAGA  CAG  CAF   108.63  3.000
 WA2  HAG   CAG  CAF   109.44  3.000
 WA2  CAP   CAG  CAF   113.38  3.000
 WA2  HAP   CAP  CAG   107.90  3.000
 WA2  HAP   CAP  CAE   107.84  3.000
 WA2  CAG   CAP  CAE   108.56  3.000
 WA2  HAP   CAP  CAA   108.74  3.000
 WA2  CAG   CAP  CAA   112.28  3.000
 WA2  CAE   CAP  CAA   111.37  3.000
 WA2  HOAB  OAB  CAE   108.15  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
 WA2  CONST_01  C4   C5   C6   N1    0.00   0.0  0
 WA2  CONST_02  N7   C5   C6   N1  180.00   0.0  0
 WA2  CONST_03  C4   N3   C2   N1    0.00   0.0  0
 WA2  CONST_04  C5   C6   N1   C2    0.00   0.0  0
 WA2  CONST_05  C5   C4   N3   C2    0.00   0.0  0
 WA2  CONST_06  N9   C4   N3   C2  180.00   0.0  0
 WA2  CONST_07  C6   N1   C2   N3    0.00   0.0  0
 WA2  CONST_08  C6   C5   C4   N3    0.00   0.0  0
 WA2  CONST_09  N7   C5   C4   N3  180.00   0.0  0
 WA2  CONST_10  C8   N9   C4   N3  180.00   0.0  0
 WA2  CONST_11  C8   N7   C5   C4    0.00   0.0  0
 WA2  CONST_12  N7   C8   N9   C4    0.00   0.0  0
 WA2  CONST_13  C8   N9   C4   C5    0.00   0.0  0
 WA2  CONST_14  N9   C8   N7   C5    0.00   0.0  0
 WA2  CONST_15  N9   C4   C5   C6  180.00   0.0  0
 WA2  CONST_16  C8   N7   C5   C6  180.00   0.0  0
 WA2  CONST_17  N9   C4   C5   N7    0.00   0.0  0
 WA2  CONST_18  N6   C6   N1   C2  180.00   0.0  0
 WA2  CONST_19  N6   C6   C5   C4  180.00   0.0  0
 WA2  CONST_20  N7   C5   C6   N6    0.00   0.0  0
 WA2  CONST_21  H2   C2   N3   C4  180.00   0.0  0
 WA2  CONST_22  HN7  N7   C5   C4  180.00   0.0  0
 WA2  CONST_23  H8   C8   N9   C4  180.00   0.0  0
 WA2  CONST_24  CAF  N6   C6   N1    0.00   0.0  0
 WA2  CONST_25  CAF  N6   C6   C5  180.00   0.0  0
 WA2  CONST_26  HN6  N6   C6   N1  180.00   0.0  0
 WA2  Var_01    CAG  CAF  N6   C6  176.80  30.0  1
 WA2  Var_02    CAP  CAG  CAF  N6  174.29  30.0  1

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
 WA2  chir_01  CAP  CAA  CAE  CAG  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
 WA2  plan-1  N1   0.020
 WA2  plan-1  C2   0.020
 WA2  plan-1  N3   0.020
 WA2  plan-1  C4   0.020
 WA2  plan-1  C5   0.020
 WA2  plan-1  C6   0.020
 WA2  plan-1  N6   0.020
 WA2  plan-1  N7   0.020
 WA2  plan-1  C8   0.020
 WA2  plan-1  N9   0.020
 WA2  plan-1  H2   0.020
 WA2  plan-1  H8   0.020
 WA2  plan-1  HN7  0.020
 WA2  plan-2  C6   0.020
 WA2  plan-2  N6   0.020
 WA2  plan-2  CAF  0.020
 WA2  plan-2  HN6  0.020

