# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:06:27 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2[nH]cnc12
#
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
 ADE  ADE  '9H-purin-6-amine         '  ligand  15  10  .  2020-10-20  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ADE
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
 ADE  N9    N  NR15  0  -0.645  -0.6545  -0.0411  -2.0392
 ADE  C8    C  CR15  0   0.104   0.6746  -0.0282  -2.3341
 ADE  N7    N  N     0  -0.446   1.4349  -0.0037  -1.2775
 ADE  C5    C  CR56  0  -0.007   0.5516  -0.0004  -0.2287
 ADE  C6    C  CR6   0   0.450   0.7276   0.0198   1.1672
 ADE  N6    N  NH2   0  -0.817   1.9312   0.0478   1.7423
 ADE  N1    N  N     0  -0.473  -0.3657   0.0152   1.9376
 ADE  C2    C  CR16  0   0.039  -1.5648  -0.0077   1.3597
 ADE  N3    N  N     0  -0.449  -1.8585  -0.0281   0.0720
 ADE  C4    C  CR56  0   0.465  -0.7600  -0.0237  -0.6834
 ADE  HN9   H  HNR5  0   0.425  -1.4119  -0.0609  -2.7046
 ADE  H8    H  HCR5  0   0.290   1.0226  -0.0378  -3.3557
 ADE  HN61  H  HNH2  0   0.402   2.0150   0.0342   2.7440
 ADE  HN62  H  HNH2  0   0.410   2.7722   0.0215   1.1930
 ADE  H2    H  HCR6  0   0.251  -2.4080  -0.0101   2.0424

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
 ADE  N9  C8    aromatic  1.361  0.020  1.361
 ADE  N9  C4    aromatic  1.360  0.020  1.360
 ADE  N9  HN9   single    0.860  0.020  1.020
 ADE  C8  N7    aromatic  1.302  0.020  1.302
 ADE  C8  H8    single    0.930  0.020  1.080
 ADE  N7  C5    aromatic  1.371  0.020  1.371
 ADE  C5  C6    aromatic  1.407  0.020  1.407
 ADE  C5  C4    aromatic  1.388  0.020  1.388
 ADE  C6  N6    single    1.334  0.020  1.334
 ADE  C6  N1    aromatic  1.337  0.020  1.337
 ADE  N6  HN61  single    0.860  0.020  1.020
 ADE  N6  HN62  single    0.860  0.020  1.020
 ADE  N1  C2    aromatic  1.331  0.020  1.331
 ADE  C2  N3    aromatic  1.321  0.020  1.321
 ADE  C2  H2    single    0.930  0.020  1.080
 ADE  N3  C4    aromatic  1.333  0.020  1.333

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
 ADE  HN9   N9  C4    126.86  3.000
 ADE  HN9   N9  C8    126.19  3.000
 ADE  C4    N9  C8    106.95  3.000
 ADE  H8    C8  N7    125.45  3.000
 ADE  H8    C8  N9    121.32  3.000
 ADE  N7    C8  N9    113.23  3.000
 ADE  C5    N7  C8    104.16  3.000
 ADE  C4    C5  C6    116.32  3.000
 ADE  C4    C5  N7    110.98  3.000
 ADE  C6    C5  N7    132.70  3.000
 ADE  N1    C6  N6    119.29  3.000
 ADE  N1    C6  C5    117.97  3.000
 ADE  N6    C6  C5    122.74  3.000
 ADE  HN62  N6  HN61  118.34  3.000
 ADE  HN62  N6  C6    121.25  3.000
 ADE  HN61  N6  C6    120.29  3.000
 ADE  C2    N1  C6    119.10  3.000
 ADE  H2    C2  N3    116.14  3.000
 ADE  H2    C2  N1    115.27  3.000
 ADE  N3    C2  N1    128.59  3.000
 ADE  C4    N3  C2    111.66  3.000
 ADE  N3    C4  C5    126.36  3.000
 ADE  N3    C4  N9    128.96  3.000
 ADE  C5    C4  N9    104.68  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
 ADE  CONST_01  C5    N7  C8  N9    0.00  0.0  0
 ADE  CONST_02  N7    C5  C4  N9    0.00  0.0  0
 ADE  CONST_03  C6    C5  C4  N9  180.00  0.0  0
 ADE  CONST_04  C2    N3  C4  N9  180.00  0.0  0
 ADE  CONST_05  C5    C4  N9  C8    0.00  0.0  0
 ADE  CONST_06  N3    C4  N9  C8  180.00  0.0  0
 ADE  CONST_07  C6    C5  N7  C8  180.00  0.0  0
 ADE  CONST_08  C4    C5  N7  C8    0.00  0.0  0
 ADE  CONST_09  C4    N9  C8  N7    0.00  0.0  0
 ADE  CONST_10  N1    C6  C5  N7  180.00  0.0  0
 ADE  CONST_11  N3    C4  C5  N7  180.00  0.0  0
 ADE  CONST_12  C2    N1  C6  C5    0.00  0.0  0
 ADE  CONST_13  C2    N3  C4  C5    0.00  0.0  0
 ADE  CONST_14  N3    C4  C5  C6    0.00  0.0  0
 ADE  CONST_15  N3    C2  N1  C6    0.00  0.0  0
 ADE  CONST_16  C4    C5  C6  N1    0.00  0.0  0
 ADE  CONST_17  C4    N3  C2  N1    0.00  0.0  0
 ADE  CONST_18  N6    C6  C5  N7    0.00  0.0  0
 ADE  CONST_19  C4    C5  C6  N6  180.00  0.0  0
 ADE  CONST_20  C2    N1  C6  N6  180.00  0.0  0
 ADE  CONST_21  HN9   N9  C8  N7  180.00  0.0  0
 ADE  CONST_22  H8    C8  N7  C5  180.00  0.0  0
 ADE  CONST_23  H2    C2  N1  C6  180.00  0.0  0
 ADE  CONST_24  HN61  N6  C6  C5  180.00  0.0  0
 ADE  CONST_25  HN62  N6  C6  C5    0.00  0.0  0

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

