# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 12:40:30 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-amino-3-methyl-9H-purin-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1cnc(N)c2nc[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
 3MA  3MA  6-amino-3-methyl-9H-purin-3-ium  ligand  19  11  .  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_3MA
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
 3MA  N9    N  NR15  0  -0.631   1.3257  -1.5176   0.0687
 3MA  C4    C  CR56  0   0.712   0.7281  -0.3165   0.0292
 3MA  N3    N  NR6   1  -0.488   1.2420   0.9292  -0.0024
 3MA  CN3   C  CH3   0  -0.496   2.6793   1.1628   0.0029
 3MA  C2    C  CR16  0   0.228   0.3384   1.9228  -0.0403
 3MA  N1    N  N     0  -0.435  -0.9521   1.7704  -0.0540
 3MA  C6    C  CR6   0   0.507  -1.4919   0.5407  -0.0207
 3MA  N6    N  NH2   0  -0.791  -2.8100   0.4250  -0.0318
 3MA  C5    C  CR56  0   0.030  -0.6299  -0.5672   0.0227
 3MA  N7    N  N     0  -0.398  -0.8645  -1.9115   0.0578
 3MA  C8    C  CR15  0   0.142   0.3169  -2.4438   0.0853
 3MA  HN9   H  HNR5  0   0.426   2.3112  -1.7289   0.0896
 3MA  H31   H  HCH3  0   0.271   2.8684   2.2277  -0.0671
 3MA  H32   H  HCH3  0   0.277   3.1150   0.7900   0.9263
 3MA  H33   H  HCH3  0   0.274   3.1358   0.6746  -0.8543
 3MA  H2    H  HCR6  0   0.296   0.7336   2.9287  -0.0481
 3MA  HN61  H  HNH2  0   0.399  -3.3857   1.2486  -0.0518
 3MA  HN62  H  HNH2  0   0.407  -3.2474  -0.4789   0.0036
 3MA  H8    H  HCR5  0   0.272   0.5329  -3.4993   0.1182

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
 3MA  N9   C4    aromatic  1.342  0.020  1.342
 3MA  N9   C8    aromatic  1.370  0.020  1.370
 3MA  N9   HN9   single    0.860  0.020  1.020
 3MA  C4   N3    aromatic  1.348  0.020  1.348
 3MA  C4   C5    aromatic  1.381  0.020  1.381
 3MA  N3   CN3   single    1.456  0.020  1.456
 3MA  N3   C2    aromatic  1.344  0.020  1.344
 3MA  CN3  H31   single    0.970  0.020  1.090
 3MA  CN3  H32   single    0.970  0.020  1.090
 3MA  CN3  H33   single    0.970  0.020  1.090
 3MA  C2   N1    aromatic  1.300  0.020  1.300
 3MA  C2   H2    single    0.930  0.020  1.080
 3MA  N1   C6    aromatic  1.343  0.020  1.343
 3MA  C6   N6    single    1.323  0.020  1.323
 3MA  C6   C5    aromatic  1.404  0.020  1.404
 3MA  N6   HN61  single    0.860  0.020  1.020
 3MA  N6   HN62  single    0.860  0.020  1.020
 3MA  C5   N7    aromatic  1.365  0.020  1.365
 3MA  N7   C8    aromatic  1.296  0.020  1.296
 3MA  C8   H8    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
 3MA  HN9   N9   C8    125.31  3.000
 3MA  HN9   N9   C4    128.57  3.000
 3MA  C8    N9   C4    106.12  3.000
 3MA  C5    C4   N3    122.86  3.000
 3MA  C5    C4   N9    105.99  3.000
 3MA  N3    C4   N9    131.15  3.000
 3MA  C2    N3   CN3   123.05  3.000
 3MA  C2    N3   C4    115.32  3.000
 3MA  CN3   N3   C4    121.64  3.000
 3MA  H33   CN3  H32   110.33  3.000
 3MA  H33   CN3  H31   108.49  3.000
 3MA  H32   CN3  H31   108.78  3.000
 3MA  H33   CN3  N3    109.86  3.000
 3MA  H32   CN3  N3    110.10  3.000
 3MA  H31   CN3  N3    109.24  3.000
 3MA  H2    C2   N1    118.18  3.000
 3MA  H2    C2   N3    116.26  3.000
 3MA  N1    C2   N3    125.56  3.000
 3MA  C6    N1   C2    120.40  3.000
 3MA  C5    C6   N6    122.86  3.000
 3MA  C5    C6   N1    118.44  3.000
 3MA  N6    C6   N1    118.69  3.000
 3MA  HN62  N6   HN61  119.24  3.000
 3MA  HN62  N6   C6    120.80  3.000
 3MA  HN61  N6   C6    119.94  3.000
 3MA  N7    C5   C6    132.24  3.000
 3MA  N7    C5   C4    110.34  3.000
 3MA  C6    C5   C4    117.42  3.000
 3MA  C8    N7   C5    104.38  3.000
 3MA  H8    C8   N7    125.83  3.000
 3MA  H8    C8   N9    121.00  3.000
 3MA  N7    C8   N9    113.17  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
 3MA  CONST_01  C2    N3   C4  N9   180.00   0.0  0
 3MA  CONST_02  C6    C5   C4  N9   180.00   0.0  0
 3MA  CONST_03  N7    C5   C4  N9     0.00   0.0  0
 3MA  CONST_04  C5    N7   C8  N9     0.00   0.0  0
 3MA  CONST_05  N7    C8   N9  C4     0.00   0.0  0
 3MA  CONST_06  N1    C2   N3  C4     0.00   0.0  0
 3MA  CONST_07  N1    C6   C5  C4     0.00   0.0  0
 3MA  CONST_08  C8    N7   C5  C4     0.00   0.0  0
 3MA  CONST_09  C8    N9   C4  N3   180.00   0.0  0
 3MA  CONST_10  C6    C5   C4  N3     0.00   0.0  0
 3MA  CONST_11  N7    C5   C4  N3   180.00   0.0  0
 3MA  CONST_12  C6    N1   C2  N3     0.00   0.0  0
 3MA  CONST_13  C5    C4   N3  C2     0.00   0.0  0
 3MA  CONST_14  C5    C6   N1  C2     0.00   0.0  0
 3MA  CONST_15  N7    C5   C6  N1   180.00   0.0  0
 3MA  CONST_16  C8    N7   C5  C6   180.00   0.0  0
 3MA  CONST_17  C8    N9   C4  C5     0.00   0.0  0
 3MA  CONST_18  CN3   N3   C4  N9     0.00   0.0  0
 3MA  CONST_19  N6    C6   C5  C4   180.00   0.0  0
 3MA  CONST_20  C5    C4   N3  CN3  180.00   0.0  0
 3MA  CONST_21  N1    C2   N3  CN3  180.00   0.0  0
 3MA  CONST_22  N6    C6   N1  C2   180.00   0.0  0
 3MA  CONST_23  N7    C5   C6  N6     0.00   0.0  0
 3MA  CONST_24  H8    C8   N9  C4   180.00   0.0  0
 3MA  CONST_25  H2    C2   N3  C4   180.00   0.0  0
 3MA  CONST_26  HN9   N9   C4  N3     0.00   0.0  0
 3MA  CONST_27  HN61  N6   C6  N1     0.00   0.0  0
 3MA  CONST_28  HN62  N6   C6  N1   180.00   0.0  0
 3MA  Var_01    H31   CN3  N3  C4   177.71  30.0  2

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
 3MA  plan-1  N9    0.020
 3MA  plan-1  C4    0.020
 3MA  plan-1  N3    0.020
 3MA  plan-1  CN3   0.020
 3MA  plan-1  C2    0.020
 3MA  plan-1  N1    0.020
 3MA  plan-1  C6    0.020
 3MA  plan-1  N6    0.020
 3MA  plan-1  C5    0.020
 3MA  plan-1  N7    0.020
 3MA  plan-1  C8    0.020
 3MA  plan-1  HN9   0.020
 3MA  plan-1  H2    0.020
 3MA  plan-1  H8    0.020
 3MA  plan-2  C6    0.020
 3MA  plan-2  N6    0.020
 3MA  plan-2  HN61  0.020
 3MA  plan-2  HN62  0.020

