# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 10:50:37 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 9H-purine-2,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2nc[nH]c2n1
#
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
 6AP  6AP  '9H-purine-2,6-diamine    '  ligand  17  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6AP
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
 6AP  N9    N  NR15  0  -0.654  -1.7166  -1.5125  -0.0167
 6AP  C8    C  CR15  0   0.088  -2.6666  -0.5310   0.0325
 6AP  N7    N  N     0  -0.445  -2.1607   0.6655   0.0567
 6AP  C5    C  CR56  0  -0.043  -0.8022   0.4587   0.0219
 6AP  C4    C  CR56  0   0.478  -0.5047  -0.8959  -0.0244
 6AP  N3    N  N     0  -0.506   0.7046  -1.4464  -0.0672
 6AP  C2    C  CR6   0   0.523   1.6700  -0.5287  -0.0649
 6AP  N2    N  NH2   0  -0.825   2.9478  -0.9794  -0.1579
 6AP  N1    N  N     0  -0.519   1.5263   0.8060  -0.0207
 6AP  C6    C  CR6   0   0.445   0.3042   1.3283   0.0244
 6AP  N6    N  NH2   0  -0.819   0.1671   2.6588   0.0943
 6AP  HN9   H  HNR5  0   0.419  -1.8886  -2.5057  -0.0388
 6AP  H8    H  HCR5  0   0.283  -3.7190  -0.7690   0.0479
 6AP  HN21  H  HNH2  0   0.386   3.6801  -0.3465   0.1144
 6AP  HN22  H  HNH2  0   0.386   3.1112  -1.9492   0.0527
 6AP  HN61  H  HNH2  0   0.397   0.9695   3.2464  -0.0529
 6AP  HN62  H  HNH2  0   0.405  -0.7399   3.0774  -0.0158

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
 6AP  N9  C8    aromatic  1.367  0.020  1.367
 6AP  N9  C4    aromatic  1.360  0.020  1.360
 6AP  N9  HN9   single    0.860  0.020  1.020
 6AP  C8  N7    aromatic  1.299  0.020  1.299
 6AP  C8  H8    single    0.930  0.020  1.080
 6AP  N7  C5    aromatic  1.375  0.020  1.375
 6AP  C5  C4    aromatic  1.388  0.020  1.388
 6AP  C5  C6    aromatic  1.407  0.020  1.407
 6AP  C4  N3    aromatic  1.329  0.020  1.329
 6AP  N3  C2    aromatic  1.332  0.020  1.332
 6AP  C2  N2    single    1.358  0.020  1.358
 6AP  C2  N1    aromatic  1.343  0.020  1.343
 6AP  N2  HN21  single    0.890  0.020  1.040
 6AP  N2  HN22  single    0.890  0.020  1.040
 6AP  N1  C6    aromatic  1.330  0.020  1.330
 6AP  C6  N6    single    1.339  0.020  1.339
 6AP  N6  HN61  single    0.890  0.020  1.040
 6AP  N6  HN62  single    0.890  0.020  1.040

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
 6AP  HN9   N9  C4    126.77  3.000
 6AP  HN9   N9  C8    126.13  3.000
 6AP  C4    N9  C8    107.10  3.000
 6AP  H8    C8  N7    125.63  3.000
 6AP  H8    C8  N9    121.33  3.000
 6AP  N7    C8  N9    113.04  3.000
 6AP  C5    N7  C8    104.23  3.000
 6AP  C6    C5  C4    115.77  3.000
 6AP  C6    C5  N7    133.16  3.000
 6AP  C4    C5  N7    111.07  3.000
 6AP  N3    C4  C5    126.89  3.000
 6AP  N3    C4  N9    128.54  3.000
 6AP  C5    C4  N9    104.57  3.000
 6AP  C2    N3  C4    111.96  3.000
 6AP  N1    C2  N2    115.63  3.000
 6AP  N1    C2  N3    127.39  3.000
 6AP  N2    C2  N3    116.95  3.000
 6AP  HN22  N2  HN21  115.59  3.000
 6AP  HN22  N2  C2    117.29  3.000
 6AP  HN21  N2  C2    117.24  3.000
 6AP  C6    N1  C2    119.32  3.000
 6AP  N6    C6  N1    119.08  3.000
 6AP  N6    C6  C5    122.24  3.000
 6AP  N1    C6  C5    118.67  3.000
 6AP  HN62  N6  HN61  117.44  3.000
 6AP  HN62  N6  C6    120.03  3.000
 6AP  HN61  N6  C6    119.42  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
 6AP  CONST_01  C5    N7  C8  N9    0.00  0.0  0
 6AP  CONST_02  N7    C5  C4  N9    0.00  0.0  0
 6AP  CONST_03  C6    C5  C4  N9  180.00  0.0  0
 6AP  CONST_04  C2    N3  C4  N9  180.00  0.0  0
 6AP  CONST_05  C5    C4  N9  C8    0.00  0.0  0
 6AP  CONST_06  N3    C4  N9  C8  180.00  0.0  0
 6AP  CONST_07  C4    C5  N7  C8    0.00  0.0  0
 6AP  CONST_08  C6    C5  N7  C8  180.00  0.0  0
 6AP  CONST_09  C4    N9  C8  N7    0.00  0.0  0
 6AP  CONST_10  N3    C4  C5  N7  180.00  0.0  0
 6AP  CONST_11  N1    C6  C5  N7  180.00  0.0  0
 6AP  CONST_12  C2    N3  C4  C5    0.00  0.0  0
 6AP  CONST_13  C2    N1  C6  C5    0.00  0.0  0
 6AP  CONST_14  N1    C6  C5  C4    0.00  0.0  0
 6AP  CONST_15  N1    C2  N3  C4    0.00  0.0  0
 6AP  CONST_16  C6    C5  C4  N3    0.00  0.0  0
 6AP  CONST_17  C6    N1  C2  N3    0.00  0.0  0
 6AP  CONST_18  N6    C6  C5  N7    0.00  0.0  0
 6AP  CONST_19  N6    C6  C5  C4  180.00  0.0  0
 6AP  CONST_20  N2    C2  N3  C4  180.00  0.0  0
 6AP  CONST_21  N6    C6  N1  C2  180.00  0.0  0
 6AP  CONST_22  C6    N1  C2  N2  180.00  0.0  0
 6AP  CONST_23  HN9   N9  C8  N7  180.00  0.0  0
 6AP  CONST_24  H8    C8  N7  C5  180.00  0.0  0
 6AP  CONST_25  HN61  N6  C6  C5  180.00  0.0  0
 6AP  CONST_26  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
 6AP  plan-1  N9    0.020
 6AP  plan-1  C8    0.020
 6AP  plan-1  N7    0.020
 6AP  plan-1  C5    0.020
 6AP  plan-1  C4    0.020
 6AP  plan-1  N3    0.020
 6AP  plan-1  C2    0.020
 6AP  plan-1  N2    0.020
 6AP  plan-1  N1    0.020
 6AP  plan-1  C6    0.020
 6AP  plan-1  N6    0.020
 6AP  plan-1  HN9   0.020
 6AP  plan-1  H8    0.020
 6AP  plan-2  C2    0.020
 6AP  plan-2  N2    0.020
 6AP  plan-2  HN21  0.020
 6AP  plan-2  HN22  0.020
 6AP  plan-3  C6    0.020
 6AP  plan-3  N6    0.020
 6AP  plan-3  HN61  0.020
 6AP  plan-3  HN62  0.020

