# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 09:26:55 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-amino-1-methyl-9H-purin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1cnc2[nH]cnc2c1N
#
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
 M1A  M1A  6-amino-1-methyl-9H-purin-1-ium  ligand  19  11  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M1A
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
 M1A  N9    N  NR15  0  -0.634  -2.3004   0.7420   0.0082
 M1A  C8    C  CR15  0   0.129  -2.6455  -0.5744   0.0564
 M1A  N7    N  N     0  -0.431  -1.6152  -1.3720   0.0773
 M1A  C5    C  CR56  0   0.038  -0.5455  -0.5283   0.0403
 M1A  C6    C  CR6   0   0.663   0.8316  -0.7964   0.0395
 M1A  N6    N  NH2   0  -0.811   1.3370  -2.0086   0.0753
 M1A  N1    N  NR6   1  -0.508   1.6284   0.3074  -0.0020
 M1A  C2    C  CR16  0   0.173   1.1057   1.5700  -0.0436
 M1A  N3    N  N     0  -0.414  -0.1494   1.8666  -0.0467
 M1A  C4    C  CR56  0   0.509  -0.9518   0.7935  -0.0031
 M1A  CN1   C  CH3   0  -0.568   3.0812   0.1425  -0.0001
 M1A  HN9   H  HNR5  0   0.443  -2.9369   1.5259  -0.0186
 M1A  H8    H  HCR5  0   0.308  -3.6784  -0.8840   0.0747
 M1A  HN61  H  HNH2  0   0.445   0.7146  -2.8011   0.1075
 M1A  HN62  H  HNH2  0   0.454   2.3253  -2.2045   0.0784
 M1A  H2    H  HCR6  0   0.322   1.8396   2.3625  -0.0771
 M1A  H11   H  HCH3  0   0.292   3.3982  -0.3685   0.9066
 M1A  H12   H  HCH3  0   0.292   3.3971  -0.4181  -0.8777
 M1A  H13   H  HCH3  0   0.298   3.5489   1.1203  -0.0274

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
 M1A  N9   C8    aromatic  1.362  0.020  1.362
 M1A  N9   C4    aromatic  1.350  0.020  1.350
 M1A  N9   HN9   single    0.860  0.020  1.020
 M1A  C8   N7    aromatic  1.303  0.020  1.303
 M1A  C8   H8    single    0.930  0.020  1.080
 M1A  N7   C5    aromatic  1.363  0.020  1.363
 M1A  C5   C6    aromatic  1.403  0.020  1.403
 M1A  C5   C4    aromatic  1.384  0.020  1.384
 M1A  C6   N6    single    1.314  0.020  1.314
 M1A  C6   N1    aromatic  1.362  0.020  1.362
 M1A  N6   HN61  single    0.860  0.020  1.020
 M1A  N6   HN62  single    0.860  0.020  1.020
 M1A  N1   C2    aromatic  1.367  0.020  1.367
 M1A  N1   CN1   single    1.462  0.020  1.462
 M1A  C2   N3    aromatic  1.290  0.020  1.290
 M1A  C2   H2    single    0.930  0.020  1.080
 M1A  N3   C4    aromatic  1.341  0.020  1.341
 M1A  CN1  H11   single    0.970  0.020  1.090
 M1A  CN1  H12   single    0.970  0.020  1.090
 M1A  CN1  H13   single    0.970  0.020  1.090

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
 M1A  HN9   N9   C4    126.85  3.000
 M1A  HN9   N9   C8    126.26  3.000
 M1A  C4    N9   C8    106.89  3.000
 M1A  H8    C8   N7    125.54  3.000
 M1A  H8    C8   N9    121.39  3.000
 M1A  N7    C8   N9    113.07  3.000
 M1A  C5    N7   C8    103.96  3.000
 M1A  C4    C5   C6    118.08  3.000
 M1A  C4    C5   N7    111.21  3.000
 M1A  C6    C5   N7    130.70  3.000
 M1A  N1    C6   N6    121.57  3.000
 M1A  N1    C6   C5    114.80  3.000
 M1A  N6    C6   C5    123.63  3.000
 M1A  HN62  N6   HN61  116.91  3.000
 M1A  HN62  N6   C6    123.84  3.000
 M1A  HN61  N6   C6    119.25  3.000
 M1A  CN1   N1   C2    118.95  3.000
 M1A  CN1   N1   C6    119.33  3.000
 M1A  C2    N1   C6    121.72  3.000
 M1A  H2    C2   N3    119.49  3.000
 M1A  H2    C2   N1    114.74  3.000
 M1A  N3    C2   N1    125.77  3.000
 M1A  C4    N3   C2    113.48  3.000
 M1A  N3    C4   C5    126.16  3.000
 M1A  N3    C4   N9    128.97  3.000
 M1A  C5    C4   N9    104.87  3.000
 M1A  H13   CN1  H12   108.61  3.000
 M1A  H13   CN1  H11   108.59  3.000
 M1A  H12   CN1  H11   110.21  3.000
 M1A  H13   CN1  N1    109.08  3.000
 M1A  H12   CN1  N1    110.22  3.000
 M1A  H11   CN1  N1    110.09  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
 M1A  CONST_01  C5    N7   C8  N9    0.00   0.0  0
 M1A  CONST_02  N7    C5   C4  N9    0.00   0.0  0
 M1A  CONST_03  C6    C5   C4  N9  180.00   0.0  0
 M1A  CONST_04  C2    N3   C4  N9  180.00   0.0  0
 M1A  CONST_05  C5    C4   N9  C8    0.00   0.0  0
 M1A  CONST_06  N3    C4   N9  C8  180.00   0.0  0
 M1A  CONST_07  C6    C5   N7  C8  180.00   0.0  0
 M1A  CONST_08  C4    C5   N7  C8    0.00   0.0  0
 M1A  CONST_09  C4    N9   C8  N7    0.00   0.0  0
 M1A  CONST_10  N1    C6   C5  N7  180.00   0.0  0
 M1A  CONST_11  N3    C4   C5  N7  180.00   0.0  0
 M1A  CONST_12  C2    N1   C6  C5    0.00   0.0  0
 M1A  CONST_13  C2    N3   C4  C5    0.00   0.0  0
 M1A  CONST_14  N3    C4   C5  C6    0.00   0.0  0
 M1A  CONST_15  N3    C2   N1  C6    0.00   0.0  0
 M1A  CONST_16  C4    C5   C6  N1    0.00   0.0  0
 M1A  CONST_17  C4    N3   C2  N1    0.00   0.0  0
 M1A  CONST_18  N6    C6   C5  N7    0.00   0.0  0
 M1A  CONST_19  CN1   N1   C6  C5  180.00   0.0  0
 M1A  CONST_20  C4    C5   C6  N6  180.00   0.0  0
 M1A  CONST_21  C2    N1   C6  N6  180.00   0.0  0
 M1A  CONST_22  CN1   N1   C2  N3  180.00   0.0  0
 M1A  CONST_23  HN9   N9   C8  N7  180.00   0.0  0
 M1A  CONST_24  H8    C8   N7  C5  180.00   0.0  0
 M1A  CONST_25  H2    C2   N1  C6  180.00   0.0  0
 M1A  CONST_26  HN61  N6   C6  C5    0.00   0.0  0
 M1A  CONST_27  HN62  N6   C6  C5  180.00   0.0  0
 M1A  Var_01    H11   CN1  N1  C6  -60.45  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
 M1A  plan-1  N9    0.020
 M1A  plan-1  C8    0.020
 M1A  plan-1  N7    0.020
 M1A  plan-1  C5    0.020
 M1A  plan-1  C6    0.020
 M1A  plan-1  N6    0.020
 M1A  plan-1  N1    0.020
 M1A  plan-1  C2    0.020
 M1A  plan-1  N3    0.020
 M1A  plan-1  C4    0.020
 M1A  plan-1  CN1   0.020
 M1A  plan-1  HN9   0.020
 M1A  plan-1  H8    0.020
 M1A  plan-1  H2    0.020
 M1A  plan-2  C6    0.020
 M1A  plan-2  N6    0.020
 M1A  plan-2  HN61  0.020
 M1A  plan-2  HN62  0.020

