# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:22:19 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 9-methyl-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc2c(N)ncnc12
#
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
 ADZ  ADZ  9-methyl-9H-purin-6-amine  ligand  18  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ADZ
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
 ADZ  N9    N  NR5   0  -0.486   0.0780  -0.0284   1.8204
 ADZ  C8    C  CR15  0   0.102   1.4320  -0.0557   1.6633
 ADZ  N7    N  N     0  -0.453   1.8166  -0.0401   0.4189
 ADZ  C5    C  CR56  0  -0.003   0.6450  -0.0002  -0.2897
 ADZ  C6    C  CR6   0   0.453   0.3561   0.0311  -1.6666
 ADZ  N6    N  NH2   0  -0.818   1.3068   0.0280  -2.6029
 ADZ  N1    N  N     0  -0.475  -0.9286   0.0648  -2.0373
 ADZ  C2    C  CR16  0   0.037  -1.8748   0.0684  -1.1006
 ADZ  N3    N  N     0  -0.456  -1.7319   0.0418   0.2125
 ADZ  C4    C  CR56  0   0.479  -0.4475   0.0075   0.5657
 ADZ  C1'   C  CH3   0  -0.526  -0.6618  -0.0366   3.0613
 ADZ  H8    H  HCR5  0   0.291   2.0896  -0.0876   2.5194
 ADZ  H6N1  H  HNH2  0   0.402   1.0613   0.0474  -3.5774
 ADZ  H6N2  H  HNH2  0   0.410   2.2800   0.0055  -2.3557
 ADZ  H2    H  HCR6  0   0.249  -2.8944   0.0968  -1.4704
 ADZ  H1'1  H  HCH3  0   0.263  -1.2774   0.8568   3.1431
 ADZ  H1'2  H  HCH3  0   0.263  -1.3007  -0.9154   3.1187
 ADZ  H1'3  H  HCH3  0   0.267   0.0395  -0.0573   3.8906

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
 ADZ  N9   C8    aromatic  1.363  0.020  1.363
 ADZ  N9   C4    aromatic  1.361  0.020  1.361
 ADZ  N9   C1'   single    1.445  0.020  1.445
 ADZ  C8   N7    aromatic  1.303  0.020  1.303
 ADZ  C8   H8    single    0.930  0.020  1.080
 ADZ  N7   C5    aromatic  1.370  0.020  1.370
 ADZ  C5   C6    aromatic  1.407  0.020  1.407
 ADZ  C5   C4    aromatic  1.388  0.020  1.388
 ADZ  C6   N6    single    1.334  0.020  1.334
 ADZ  C6   N1    aromatic  1.338  0.020  1.338
 ADZ  N6   H6N1  single    0.860  0.020  1.020
 ADZ  N6   H6N2  single    0.860  0.020  1.020
 ADZ  N1   C2    aromatic  1.331  0.020  1.331
 ADZ  C2   N3    aromatic  1.321  0.020  1.321
 ADZ  C2   H2    single    0.930  0.020  1.080
 ADZ  N3   C4    aromatic  1.333  0.020  1.333
 ADZ  C1'  H1'1  single    0.970  0.020  1.090
 ADZ  C1'  H1'2  single    0.970  0.020  1.090
 ADZ  C1'  H1'3  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
 ADZ  C1'   N9   C4    126.47  3.000
 ADZ  C1'   N9   C8    127.40  3.000
 ADZ  C4    N9   C8    106.13  3.000
 ADZ  H8    C8   N7    125.30  3.000
 ADZ  H8    C8   N9    120.93  3.000
 ADZ  N7    C8   N9    113.77  3.000
 ADZ  C5    N7   C8    104.00  3.000
 ADZ  C4    C5   C6    116.20  3.000
 ADZ  C4    C5   N7    110.77  3.000
 ADZ  C6    C5   N7    133.03  3.000
 ADZ  N1    C6   N6    119.33  3.000
 ADZ  N1    C6   C5    117.96  3.000
 ADZ  N6    C6   C5    122.70  3.000
 ADZ  H6N2  N6   H6N1  118.41  3.000
 ADZ  H6N2  N6   C6    121.18  3.000
 ADZ  H6N1  N6   C6    120.42  3.000
 ADZ  C2    N1   C6    119.18  3.000
 ADZ  H2    C2   N3    116.17  3.000
 ADZ  H2    C2   N1    115.34  3.000
 ADZ  N3    C2   N1    128.49  3.000
 ADZ  C4    N3   C2    111.61  3.000
 ADZ  N3    C4   C5    126.56  3.000
 ADZ  N3    C4   N9    128.12  3.000
 ADZ  C5    C4   N9    105.32  3.000
 ADZ  H1'3  C1'  H1'2  108.87  3.000
 ADZ  H1'3  C1'  H1'1  108.88  3.000
 ADZ  H1'2  C1'  H1'1  109.09  3.000
 ADZ  H1'3  C1'  N9    108.98  3.000
 ADZ  H1'2  C1'  N9    110.52  3.000
 ADZ  H1'1  C1'  N9    110.46  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
 ADZ  CONST_01  C5    N7   C8  N9    0.00   0.0  0
 ADZ  CONST_02  N7    C5   C4  N9    0.00   0.0  0
 ADZ  CONST_03  C6    C5   C4  N9  180.00   0.0  0
 ADZ  CONST_04  C2    N3   C4  N9  180.00   0.0  0
 ADZ  CONST_05  C5    C4   N9  C8    0.00   0.0  0
 ADZ  CONST_06  N3    C4   N9  C8  180.00   0.0  0
 ADZ  CONST_07  C6    C5   N7  C8  180.00   0.0  0
 ADZ  CONST_08  C4    C5   N7  C8    0.00   0.0  0
 ADZ  CONST_09  C4    N9   C8  N7    0.00   0.0  0
 ADZ  CONST_10  N1    C6   C5  N7  180.00   0.0  0
 ADZ  CONST_11  N3    C4   C5  N7  180.00   0.0  0
 ADZ  CONST_12  C2    N1   C6  C5    0.00   0.0  0
 ADZ  CONST_13  C2    N3   C4  C5    0.00   0.0  0
 ADZ  CONST_14  N3    C4   C5  C6    0.00   0.0  0
 ADZ  CONST_15  N3    C2   N1  C6    0.00   0.0  0
 ADZ  CONST_16  C4    C5   C6  N1    0.00   0.0  0
 ADZ  CONST_17  C4    N3   C2  N1    0.00   0.0  0
 ADZ  CONST_18  C1'   N9   C8  N7  180.00   0.0  0
 ADZ  CONST_19  N6    C6   C5  N7    0.00   0.0  0
 ADZ  CONST_20  C1'   N9   C4  C5  180.00   0.0  0
 ADZ  CONST_21  C4    C5   C6  N6  180.00   0.0  0
 ADZ  CONST_22  C2    N1   C6  N6  180.00   0.0  0
 ADZ  CONST_23  C1'   N9   C4  N3    0.00   0.0  0
 ADZ  CONST_24  H8    C8   N7  C5  180.00   0.0  0
 ADZ  CONST_25  H2    C2   N1  C6  180.00   0.0  0
 ADZ  CONST_26  H6N1  N6   C6  C5  180.00   0.0  0
 ADZ  CONST_27  H6N2  N6   C6  C5    0.00   0.0  0
 ADZ  Var_01    H1'1  C1'  N9  C8  120.23  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
 ADZ  plan-1  N9    0.020
 ADZ  plan-1  C8    0.020
 ADZ  plan-1  N7    0.020
 ADZ  plan-1  C5    0.020
 ADZ  plan-1  C6    0.020
 ADZ  plan-1  N6    0.020
 ADZ  plan-1  N1    0.020
 ADZ  plan-1  C2    0.020
 ADZ  plan-1  N3    0.020
 ADZ  plan-1  C4    0.020
 ADZ  plan-1  C1'   0.020
 ADZ  plan-1  H8    0.020
 ADZ  plan-1  H2    0.020
 ADZ  plan-2  C6    0.020
 ADZ  plan-2  N6    0.020
 ADZ  plan-2  H6N1  0.020
 ADZ  plan-2  H6N2  0.020

