# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:14:57 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: 9H-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncc2nc[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
 2BP  2BP  '9H-purin-2-amine         '  ligand  15  10  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2BP
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
 2BP  N9    N  NR15  0  -0.653   1.6627   1.2598  -0.0189
 2BP  C8    C  CR15  0   0.103   2.6234   0.2863  -0.0576
 2BP  N7    N  N     0  -0.446   2.1427  -0.9189  -0.0537
 2BP  C5    C  CR56  0   0.020   0.7780  -0.7390  -0.0101
 2BP  C6    C  CR16  0  -0.065  -0.3093  -1.5966   0.0083
 2BP  N1    N  N     0  -0.462  -1.5401  -1.1176   0.0492
 2BP  C2    C  CR6   0   0.534  -1.7125   0.2190   0.0719
 2BP  N2    N  NH2   0  -0.822  -2.9906   0.6558   0.1592
 2BP  N3    N  N     0  -0.474  -0.7497   1.1429   0.0517
 2BP  C4    C  CR56  0   0.494   0.4631   0.6259   0.0121
 2BP  H8    H  HCR5  0   0.291   3.6717   0.5419  -0.0872
 2BP  H6    H  HCR6  0   0.273  -0.1936  -2.6756  -0.0111
 2BP  HN2   H  HNH2  0   0.392  -3.7229   0.0071  -0.0723
 2BP  HN2A  H  HNH2  0   0.392  -3.1739   1.6224  -0.0488
 2BP  HN9   H  HNR5  0   0.425   1.8240   2.2553  -0.0192

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
 2BP  C8  N9    aromatic  1.368  0.020  1.368
 2BP  N9  C4    aromatic  1.357  0.020  1.357
 2BP  C8  N7    aromatic  1.297  0.020  1.297
 2BP  C8  H8    single    0.930  0.020  1.080
 2BP  N7  C5    aromatic  1.377  0.020  1.377
 2BP  C5  C4    aromatic  1.401  0.020  1.401
 2BP  C5  C6    aromatic  1.385  0.020  1.385
 2BP  C6  N1    aromatic  1.321  0.020  1.321
 2BP  C6  H6    single    0.930  0.020  1.080
 2BP  N1  C2    aromatic  1.348  0.020  1.348
 2BP  N3  C2    aromatic  1.334  0.020  1.334
 2BP  C2  N2    single    1.353  0.020  1.353
 2BP  N2  HN2   single    0.890  0.020  1.040
 2BP  N2  HN2A  single    0.890  0.020  1.040
 2BP  C4  N3    aromatic  1.319  0.020  1.319
 2BP  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
 2BP  HN9   N9  C4   127.04  3.000
 2BP  HN9   N9  C8   126.16  3.000
 2BP  C4    N9  C8   106.79  3.000
 2BP  H8    C8  N7   125.43  3.000
 2BP  H8    C8  N9   120.94  3.000
 2BP  N7    C8  N9   113.62  3.000
 2BP  C5    N7  C8   104.24  3.000
 2BP  C4    C5  C6   115.25  3.000
 2BP  C6    C5  N7   134.23  3.000
 2BP  C4    C5  N7   110.52  3.000
 2BP  H6    C6  N1   117.40  3.000
 2BP  H6    C6  C5   122.12  3.000
 2BP  N1    C6  C5   120.48  3.000
 2BP  C2    N1  C6   118.63  3.000
 2BP  N3    C2  N2   117.31  3.000
 2BP  N2    C2  N1   116.22  3.000
 2BP  N3    C2  N1   126.44  3.000
 2BP  HN2A  N2  HN2  116.09  3.000
 2BP  HN2A  N2  C2   117.97  3.000
 2BP  HN2   N2  C2   117.70  3.000
 2BP  C4    N3  C2   113.11  3.000
 2BP  N3    C4  C5   126.09  3.000
 2BP  N3    C4  N9   129.08  3.000
 2BP  C5    C4  N9   104.83  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
 2BP  CONST_01  C5    N7  C8  N9    0.00  0.0  0
 2BP  CONST_02  N7    C5  C4  N9    0.00  0.0  0
 2BP  CONST_03  C6    C5  C4  N9  180.00  0.0  0
 2BP  CONST_04  C2    N3  C4  N9  180.00  0.0  0
 2BP  CONST_05  C5    C4  N9  C8    0.00  0.0  0
 2BP  CONST_06  N3    C4  N9  C8  180.00  0.0  0
 2BP  CONST_07  C4    C5  N7  C8    0.00  0.0  0
 2BP  CONST_08  C6    C5  N7  C8  180.00  0.0  0
 2BP  CONST_09  C4    N9  C8  N7    0.00  0.0  0
 2BP  CONST_10  N3    C4  C5  N7  180.00  0.0  0
 2BP  CONST_11  N1    C6  C5  N7  180.00  0.0  0
 2BP  CONST_12  C2    N3  C4  C5    0.00  0.0  0
 2BP  CONST_13  C2    N1  C6  C5    0.00  0.0  0
 2BP  CONST_14  N3    C4  C5  C6    0.00  0.0  0
 2BP  CONST_15  N3    C2  N1  C6    0.00  0.0  0
 2BP  CONST_16  C4    C5  C6  N1    0.00  0.0  0
 2BP  CONST_17  C4    N3  C2  N1    0.00  0.0  0
 2BP  CONST_18  N2    C2  N1  C6  180.00  0.0  0
 2BP  CONST_19  C4    N3  C2  N2  180.00  0.0  0
 2BP  CONST_20  HN9   N9  C8  N7  180.00  0.0  0
 2BP  CONST_21  H6    C6  C5  N7    0.00  0.0  0
 2BP  CONST_22  H8    C8  N7  C5  180.00  0.0  0
 2BP  CONST_24  HN2A  N2  C2  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
 2BP  plan-1  N9    0.020
 2BP  plan-1  C8    0.020
 2BP  plan-1  N7    0.020
 2BP  plan-1  C5    0.020
 2BP  plan-1  C6    0.020
 2BP  plan-1  N1    0.020
 2BP  plan-1  C2    0.020
 2BP  plan-1  N2    0.020
 2BP  plan-1  N3    0.020
 2BP  plan-1  C4    0.020
 2BP  plan-1  H8    0.020
 2BP  plan-1  H6    0.020
 2BP  plan-1  HN9   0.020
 2BP  plan-2  C2    0.020
 2BP  plan-2  N2    0.020
 2BP  plan-2  HN2   0.020
 2BP  plan-2  HN2A  0.020

