# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:12:48 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N-(3-methoxyphenyl)-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(Nc2ncnc3[nH]cnc23)c1
#
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
 MZO  MZO  N-(3-methoxyphenyl)-9H-purin-6-amine  ligand  29  18  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MZO
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
 MZO  CAA   C  CH3   0  -0.435   5.2965   1.5344   0.0519
 MZO  OAM   O  O2    0  -0.473   3.8838   1.4890   0.0385
 MZO  CAP   C  CR6   0   0.412   3.2789   0.2858   0.0023
 MZO  CAG   C  CR16  0  -0.427   1.8821   0.3238   0.0096
 MZO  CAF   C  CR16  0  -0.407   3.9580  -0.9274  -0.0385
 MZO  CAC   C  CR16  0  -0.228   3.2152  -2.1033  -0.0724
 MZO  CAE   C  CR16  0  -0.385   1.8362  -2.0872  -0.0658
 MZO  CAO   C  CR6   0   0.387   1.1567  -0.8614  -0.0241
 MZO  N6    N  NH1   0  -0.768  -0.2343  -0.9313  -0.0158
 MZO  C6    C  CR6   0   0.519  -1.1815   0.0340  -0.0090
 MZO  C5    C  CR56  0  -0.022  -2.5388  -0.3316  -0.0190
 MZO  N7    N  N     0  -0.450  -3.1713  -1.5452  -0.0369
 MZO  C8    C  CR15  0   0.113  -4.4390  -1.2433  -0.0398
 MZO  N9    N  NR15  0  -0.644  -4.6717   0.0971  -0.0247
 MZO  C4    C  CR56  0   0.473  -3.4579   0.7093  -0.0115
 MZO  N3    N  N     0  -0.438  -3.1701   2.0095   0.0038
 MZO  C2    C  CR16  0   0.055  -1.8692   2.2258   0.0120
 MZO  N1    N  N     0  -0.488  -0.8810   1.3287   0.0074
 MZO  HAA   H  HCH3  0   0.228   5.7136   1.0272   0.9259
 MZO  HAAA  H  HCH3  0   0.227   5.7295   1.0939  -0.8502
 MZO  HAAB  H  HCH3  0   0.259   5.5713   2.5854   0.0934
 MZO  HAG   H  HCR6  0   0.291   1.3772   1.2765   0.0426
 MZO  HAF   H  HCR6  0   0.276   5.0371  -0.9811  -0.0451
 MZO  HAC   H  HCR6  0   0.262   3.7336  -3.0528  -0.1057
 MZO  HAE   H  HCR6  0   0.265   1.2801  -3.0165  -0.0933
 MZO  HN6   H  HNH1  0   0.419  -0.6060  -1.8703  -0.0276
 MZO  H8    H  HCR5  0   0.295  -5.2506  -1.9541  -0.0534
 MZO  HN9   H  HNR5  0   0.429  -5.5763   0.5439  -0.0262
 MZO  H2    H  HCR6  0   0.256  -1.5533   3.2628   0.0244

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
 MZO  CAA  OAM   single    1.413  0.020  1.413
 MZO  OAM  CAP   single    1.347  0.020  1.347
 MZO  CAP  CAG   aromatic  1.397  0.020  1.397
 MZO  CAP  CAF   aromatic  1.391  0.020  1.391
 MZO  CAG  CAO   aromatic  1.390  0.020  1.390
 MZO  CAF  CAC   aromatic  1.391  0.020  1.391
 MZO  CAC  CAE   aromatic  1.379  0.020  1.379
 MZO  CAE  CAO   aromatic  1.402  0.020  1.402
 MZO  CAO  N6    single    1.393  0.020  1.393
 MZO  N6   C6    single    1.352  0.020  1.352
 MZO  C6   C5    aromatic  1.406  0.020  1.406
 MZO  C6   N1    aromatic  1.329  0.020  1.329
 MZO  C5   N7    aromatic  1.369  0.020  1.369
 MZO  C5   C4    aromatic  1.389  0.020  1.389
 MZO  N7   C8    aromatic  1.303  0.020  1.303
 MZO  C8   N9    aromatic  1.360  0.020  1.360
 MZO  N9   C4    aromatic  1.359  0.020  1.359
 MZO  C4   N3    aromatic  1.332  0.020  1.332
 MZO  N3   C2    aromatic  1.319  0.020  1.319
 MZO  C2   N1    aromatic  1.335  0.020  1.335
 MZO  CAA  HAA   single    0.970  0.020  1.090
 MZO  CAA  HAAA  single    0.970  0.020  1.090
 MZO  CAA  HAAB  single    0.970  0.020  1.090
 MZO  CAG  HAG   single    0.930  0.020  1.080
 MZO  CAF  HAF   single    0.930  0.020  1.080
 MZO  CAC  HAC   single    0.930  0.020  1.080
 MZO  CAE  HAE   single    0.930  0.020  1.080
 MZO  N6   HN6   single    0.860  0.020  1.020
 MZO  C8   H8    single    0.930  0.020  1.080
 MZO  N9   HN9   single    0.860  0.020  1.020
 MZO  C2   H2    single    0.930  0.020  1.080

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
 MZO  HAAB  CAA  HAAA  108.72  3.000
 MZO  HAAB  CAA  HAA   108.76  3.000
 MZO  HAAA  CAA  HAA   108.76  3.000
 MZO  HAAB  CAA  OAM   106.50  3.000
 MZO  HAAA  CAA  OAM   112.03  3.000
 MZO  HAA   CAA  OAM   111.96  3.000
 MZO  CAP   OAM  CAA   118.53  3.000
 MZO  CAF   CAP  CAG   120.79  3.000
 MZO  CAF   CAP  OAM   124.10  3.000
 MZO  CAG   CAP  OAM   115.11  3.000
 MZO  HAG   CAG  CAO   120.63  3.000
 MZO  HAG   CAG  CAP   119.48  3.000
 MZO  CAO   CAG  CAP   119.89  3.000
 MZO  HAF   CAF  CAC   119.41  3.000
 MZO  HAF   CAF  CAP   122.08  3.000
 MZO  CAC   CAF  CAP   118.51  3.000
 MZO  HAC   CAC  CAE   119.29  3.000
 MZO  HAC   CAC  CAF   119.11  3.000
 MZO  CAE   CAC  CAF   121.59  3.000
 MZO  HAE   CAE  CAO   120.13  3.000
 MZO  HAE   CAE  CAC   120.21  3.000
 MZO  CAO   CAE  CAC   119.66  3.000
 MZO  N6    CAO  CAE   116.12  3.000
 MZO  N6    CAO  CAG   124.32  3.000
 MZO  CAE   CAO  CAG   119.56  3.000
 MZO  HN6   N6   C6    113.95  3.000
 MZO  HN6   N6   CAO   114.47  3.000
 MZO  C6    N6   CAO   131.58  3.000
 MZO  N1    C6   C5    118.14  3.000
 MZO  N1    C6   N6    122.48  3.000
 MZO  C5    C6   N6    119.38  3.000
 MZO  C4    C5   N7    111.03  3.000
 MZO  C4    C5   C6    116.37  3.000
 MZO  N7    C5   C6    132.60  3.000
 MZO  C8    N7   C5    104.13  3.000
 MZO  H8    C8   N9    121.37  3.000
 MZO  H8    C8   N7    125.39  3.000
 MZO  N9    C8   N7    113.24  3.000
 MZO  HN9   N9   C4    126.94  3.000
 MZO  HN9   N9   C8    126.13  3.000
 MZO  C4    N9   C8    106.92  3.000
 MZO  N3    C4   N9    129.25  3.000
 MZO  N3    C4   C5    126.07  3.000
 MZO  N9    C4   C5    104.68  3.000
 MZO  C2    N3   C4    111.92  3.000
 MZO  H2    C2   N1    115.29  3.000
 MZO  H2    C2   N3    116.39  3.000
 MZO  N1    C2   N3    128.32  3.000
 MZO  C2    N1   C6    119.17  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
 MZO  CONST_01  CAE  CAO  CAG  CAP    0.00   0.0  0
 MZO  CONST_02  CAE  CAC  CAF  CAP    0.00   0.0  0
 MZO  CONST_03  CAC  CAF  CAP  CAG    0.00   0.0  0
 MZO  CONST_04  CAC  CAE  CAO  CAG    0.00   0.0  0
 MZO  CONST_05  CAO  CAG  CAP  CAF    0.00   0.0  0
 MZO  CONST_06  CAO  CAE  CAC  CAF    0.00   0.0  0
 MZO  CONST_07  C8   N7   C5   C6   180.00   0.0  0
 MZO  CONST_08  N9   C4   C5   C6   180.00   0.0  0
 MZO  CONST_09  N3   C4   C5   C6     0.00   0.0  0
 MZO  CONST_10  N3   C2   N1   C6     0.00   0.0  0
 MZO  CONST_11  C2   N1   C6   C5     0.00   0.0  0
 MZO  CONST_12  N9   C8   N7   C5     0.00   0.0  0
 MZO  CONST_13  C8   N9   C4   C5     0.00   0.0  0
 MZO  CONST_14  C2   N3   C4   C5     0.00   0.0  0
 MZO  CONST_15  N1   C6   C5   N7   180.00   0.0  0
 MZO  CONST_16  N9   C4   C5   N7     0.00   0.0  0
 MZO  CONST_17  N3   C4   C5   N7   180.00   0.0  0
 MZO  CONST_18  C4   N9   C8   N7     0.00   0.0  0
 MZO  CONST_19  C4   C5   N7   C8     0.00   0.0  0
 MZO  CONST_20  N3   C4   N9   C8   180.00   0.0  0
 MZO  CONST_21  C2   N3   C4   N9   180.00   0.0  0
 MZO  CONST_22  N1   C6   C5   C4     0.00   0.0  0
 MZO  CONST_23  N1   C2   N3   C4     0.00   0.0  0
 MZO  CONST_24  CAO  CAG  CAP  OAM  180.00   0.0  0
 MZO  CONST_25  CAC  CAF  CAP  OAM  180.00   0.0  0
 MZO  CONST_26  N6   CAO  CAG  CAP  180.00   0.0  0
 MZO  CONST_27  N6   CAO  CAE  CAC  180.00   0.0  0
 MZO  CONST_28  N7   C5   C6   N6     0.00   0.0  0
 MZO  CONST_29  C4   C5   C6   N6   180.00   0.0  0
 MZO  CONST_30  C2   N1   C6   N6   180.00   0.0  0
 MZO  CONST_31  HAC  CAC  CAF  CAP  180.00   0.0  0
 MZO  CONST_32  HAF  CAF  CAP  CAG  180.00   0.0  0
 MZO  CONST_33  HAE  CAE  CAO  CAG  180.00   0.0  0
 MZO  CONST_34  HAG  CAG  CAP  CAF  180.00   0.0  0
 MZO  CONST_35  H2   C2   N1   C6   180.00   0.0  0
 MZO  CONST_36  H8   C8   N7   C5   180.00   0.0  0
 MZO  CONST_37  HN9  N9   C4   C5   180.00   0.0  0
 MZO  Var_01    C6   N6   CAO  CAG    1.84  30.0  2
 MZO  Var_02    C5   C6   N6   CAO  179.16  30.0  2
 MZO  Var_03    CAG  CAP  OAM  CAA  179.17  30.0  2
 MZO  Var_04    HAA  CAA  OAM  CAP  -60.58  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
 MZO  plan-1  OAM  0.020
 MZO  plan-1  CAP  0.020
 MZO  plan-1  CAG  0.020
 MZO  plan-1  CAF  0.020
 MZO  plan-1  CAC  0.020
 MZO  plan-1  CAE  0.020
 MZO  plan-1  CAO  0.020
 MZO  plan-1  N6   0.020
 MZO  plan-1  HAG  0.020
 MZO  plan-1  HAF  0.020
 MZO  plan-1  HAC  0.020
 MZO  plan-1  HAE  0.020
 MZO  plan-2  N6   0.020
 MZO  plan-2  C6   0.020
 MZO  plan-2  C5   0.020
 MZO  plan-2  N7   0.020
 MZO  plan-2  C8   0.020
 MZO  plan-2  N9   0.020
 MZO  plan-2  C4   0.020
 MZO  plan-2  N3   0.020
 MZO  plan-2  C2   0.020
 MZO  plan-2  N1   0.020
 MZO  plan-2  H8   0.020
 MZO  plan-2  HN9  0.020
 MZO  plan-2  H2   0.020

