# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:51:27 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 9H-purine-6,8-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]c2ncnc(N)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
 Q88  Q88  '9H-purine-6,8-diamine    '  ligand  17  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q88
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
 Q88  N1    N  N     0  -0.467  -2.3684  -0.0066   0.0242
 Q88  C2    C  CR16  0   0.026  -2.0384  -1.2923  -0.0024
 Q88  N3    N  N     0  -0.448  -0.8250  -1.8239  -0.0073
 Q88  C4    C  CR56  0   0.464   0.1226  -0.8946   0.0209
 Q88  C5    C  CR56  0   0.025  -0.0673   0.4795   0.0514
 Q88  C6    C  CR6   0   0.411  -1.3970   0.9147   0.0533
 Q88  N6    N  NH2   0  -0.822  -1.7344   2.2178   0.1161
 Q88  N7    N  N     0  -0.511   1.1338   1.1478   0.0663
 Q88  C8    C  CR5   0   0.613   2.0310   0.1950   0.0494
 Q88  N8    N  NH2   0  -0.847   3.3724   0.3756   0.1163
 Q88  N9    N  NR15  0  -0.702   1.4795  -1.0584   0.0218
 Q88  H2    H  HCR6  0   0.246  -2.8678  -1.9911  -0.0256
 Q88  HN6   H  HNH2  0   0.393  -2.6859   2.4741  -0.0866
 Q88  HN6A  H  HNH2  0   0.399  -1.0344   2.9109  -0.0862
 Q88  HN8   H  HNH2  0   0.398   3.6868   1.3039  -0.1160
 Q88  HN8A  H  HNH2  0   0.400   3.9568  -0.3499  -0.2669
 Q88  HN9   H  HNR5  0   0.421   1.9771  -1.9356   0.0144

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
 Q88  N1  C2    aromatic  1.328  0.020  1.328
 Q88  N1  C6    aromatic  1.339  0.020  1.339
 Q88  C2  N3    aromatic  1.325  0.020  1.325
 Q88  N3  C4    aromatic  1.328  0.020  1.328
 Q88  C4  C5    aromatic  1.388  0.020  1.388
 Q88  C4  N9    aromatic  1.367  0.020  1.367
 Q88  C5  C6    aromatic  1.399  0.020  1.399
 Q88  C5  N7    aromatic  1.375  0.020  1.375
 Q88  C6  N6    single    1.348  0.020  1.348
 Q88  N7  C8    aromatic  1.309  0.020  1.309
 Q88  C8  N8    single    1.355  0.020  1.355
 Q88  C8  N9    aromatic  1.370  0.020  1.370
 Q88  C2  H2    single    0.930  0.020  1.080
 Q88  N6  HN6   single    0.890  0.020  1.040
 Q88  N6  HN6A  single    0.890  0.020  1.040
 Q88  N8  HN8   single    0.890  0.020  1.040
 Q88  N8  HN8A  single    0.890  0.020  1.040
 Q88  N9  HN9   single    0.860  0.020  1.020

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
 Q88  C6    N1  C2   119.10  3.000
 Q88  H2    C2  N3   116.22  3.000
 Q88  H2    C2  N1   115.73  3.000
 Q88  N3    C2  N1   128.05  3.000
 Q88  C4    N3  C2   111.89  3.000
 Q88  N9    C4  C5   104.75  3.000
 Q88  N9    C4  N3   128.67  3.000
 Q88  C5    C4  N3   126.59  3.000
 Q88  N7    C5  C6   132.78  3.000
 Q88  N7    C5  C4   111.23  3.000
 Q88  C6    C5  C4   115.98  3.000
 Q88  N6    C6  C5   122.60  3.000
 Q88  N6    C6  N1   118.99  3.000
 Q88  C5    C6  N1   118.39  3.000
 Q88  HN6A  N6  HN6  116.24  3.000
 Q88  HN6A  N6  C6   118.88  3.000
 Q88  HN6   N6  C6   118.28  3.000
 Q88  C8    N7  C5   104.18  3.000
 Q88  N9    C8  N8   121.44  3.000
 Q88  N9    C8  N7   112.98  3.000
 Q88  N8    C8  N7   125.51  3.000
 Q88  HN8A  N8  HN8  113.27  3.000
 Q88  HN8A  N8  C8   117.35  3.000
 Q88  HN8   N8  C8   114.86  3.000
 Q88  HN9   N9  C8   126.68  3.000
 Q88  HN9   N9  C4   126.45  3.000
 Q88  C8    N9  C4   106.87  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
 Q88  CONST_01  C4    N3  C2  N1    0.00  0.0  0
 Q88  CONST_02  C4    C5  C6  N1    0.00  0.0  0
 Q88  CONST_03  N7    C5  C6  N1  180.00  0.0  0
 Q88  CONST_04  C5    C6  N1  C2    0.00  0.0  0
 Q88  CONST_05  C5    C4  N3  C2    0.00  0.0  0
 Q88  CONST_06  N9    C4  N3  C2  180.00  0.0  0
 Q88  CONST_07  C6    N1  C2  N3    0.00  0.0  0
 Q88  CONST_08  C6    C5  C4  N3    0.00  0.0  0
 Q88  CONST_09  N7    C5  C4  N3  180.00  0.0  0
 Q88  CONST_10  C8    N9  C4  N3  180.00  0.0  0
 Q88  CONST_11  C8    N7  C5  C4    0.00  0.0  0
 Q88  CONST_12  N7    C8  N9  C4    0.00  0.0  0
 Q88  CONST_13  C8    N9  C4  C5    0.00  0.0  0
 Q88  CONST_14  N9    C8  N7  C5    0.00  0.0  0
 Q88  CONST_15  N9    C4  C5  C6  180.00  0.0  0
 Q88  CONST_16  C8    N7  C5  C6  180.00  0.0  0
 Q88  CONST_17  N9    C4  C5  N7    0.00  0.0  0
 Q88  CONST_18  N6    C6  N1  C2  180.00  0.0  0
 Q88  CONST_19  N6    C6  C5  C4  180.00  0.0  0
 Q88  CONST_20  N8    C8  N9  C4  180.00  0.0  0
 Q88  CONST_21  N8    C8  N7  C5  180.00  0.0  0
 Q88  CONST_22  N7    C5  C6  N6    0.00  0.0  0
 Q88  CONST_23  HN9   N9  C4  N3    0.00  0.0  0
 Q88  CONST_24  H2    C2  N3  C4  180.00  0.0  0
 Q88  CONST_25  HN6   N6  C6  N1    0.00  0.0  0
 Q88  CONST_26  HN6A  N6  C6  N1  180.00  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
 Q88  plan-1  N1    0.020
 Q88  plan-1  C2    0.020
 Q88  plan-1  N3    0.020
 Q88  plan-1  C4    0.020
 Q88  plan-1  C5    0.020
 Q88  plan-1  C6    0.020
 Q88  plan-1  N6    0.020
 Q88  plan-1  N7    0.020
 Q88  plan-1  C8    0.020
 Q88  plan-1  N8    0.020
 Q88  plan-1  N9    0.020
 Q88  plan-1  H2    0.020
 Q88  plan-1  HN9   0.020
 Q88  plan-2  C6    0.020
 Q88  plan-2  N6    0.020
 Q88  plan-2  HN6   0.020
 Q88  plan-2  HN6A  0.020
 Q88  plan-3  C8    0.020
 Q88  plan-3  N8    0.020
 Q88  plan-3  HN8   0.020
 Q88  plan-3  HN8A  0.020

