#  Bonds defined by QM have a sigma of 0.030
#  Angles defined by QM have a sigma of 3.0
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                 9
#     bonds to hydrogen set to neutron values     5
#     bonds lengths set by partial QM             2
# Bond Angles
#     angles/sigmas set by mogul                  8
#     non-H angles set by partial QM              7
#     H bond angles set by partial QM             9
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     1
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM              6
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          0
#     bonds mogul indicates flat                  0
#     bonds mogul indicates 3-fold staggered      0
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM       11
#     other flat bonds after partial QM           1
#     sp3-sp3 set 3-fold staggered by QM          0
#     All other torsions (unrestrained)           0
# Mogul version used: /public/xtal/ccdc2011/csd/as532be
# BUSTER-KEYWORD TRUSTCOORD
# Coordinates generated from this CIF by gelly
# GEN: Generated by GRADE trunk from mol2 file /tmp/fileboySNk.mol2 using mogul+qm
# Compound full name 9H-purin-2-amine 
# BUSTER-KEYWORD TRUSTTORS
data_comp_list
# 
# 
_chem_comp.id                  2BP 
_chem_comp.three_letter_code   2BP 
_chem_comp.name                '9H-purin-2-amine ' 
_chem_comp.group               rhubarb 
_chem_comp.number_atoms_all    15 
_chem_comp.number_atoms_nh     10 
_chem_comp.desc_level          . 
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.partial_charge 
_chem_comp_atom.x 
_chem_comp_atom.y 
_chem_comp_atom.z 
2BP N9   N NR16 -0.329 1.695  1.256  0.001 
2BP C8   C CR16 0.096  2.658  0.305  0.000 
2BP N7   N NRD6 -0.233 2.194  -0.928 0.000 
2BP C5   C CR6  0.126  0.809  -0.788 0.000 
2BP C6   C CR16 0.060  -0.316 -1.612 0.000 
2BP N1   N NRD6 -0.221 -1.581 -1.174 0.000 
2BP C2   C CR6  0.214  -1.740 0.173  0.000 
2BP N2   N NH2  -0.327 -2.990 0.642  0.000 
2BP N3   N NRD6 -0.195 -0.745 1.089  0.001 
2BP C4   C CR6  0.163  0.502  0.594  0.000 
2BP H8   H HCR  0.103  3.721  0.542  0.000 
2BP H6   H HCR  0.085  -0.213 -2.696 0.000 
2BP HN2  H HNH2 0.145  -3.786 0.012  0.000 
2BP HN2A H HNH2 0.145  -3.181 1.639  0.000 
2BP HN9  H HNR6 0.168  1.808  2.264  0.001 
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 
2BP N9 C8   aromatic 1.352 0.013 
2BP N9 C4   aromatic 1.364 0.007 
2BP N9 HN9  single   1.015 0.010 
2BP C8 N7   aromatic 1.317 0.011 
2BP C8 H8   single   1.089 0.010 
2BP N7 C5   aromatic 1.392 0.008 
2BP C5 C6   aromatic 1.391 0.030 
2BP C5 C4   aromatic 1.420 0.030 
2BP C6 N1   aromatic 1.337 0.010 
2BP C6 H6   single   1.089 0.010 
2BP N1 C2   aromatic 1.351 0.018 
2BP C2 N2   single   1.335 0.015 
2BP C2 N3   aromatic 1.350 0.013 
2BP N2 HN2  single   1.015 0.010 
2BP N2 HN2A single   1.015 0.010 
2BP N3 C4   aromatic 1.340 0.013 
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 C8  N9 C4   106.3 0.4 
2BP C8  N9 HN9  128.2 3.0 
2BP C4  N9 HN9  125.5 3.0 
2BP N9  C8 N7   113.9 0.6 
2BP N9  C8 H8   122.8 3.0 
2BP N7  C8 H8   123.2 3.0 
2BP C8  N7 C5   104.8 1.0 
2BP N7  C5 C6   137.5 3.0 
2BP N7  C5 C4   108.4 3.0 
2BP C6  C5 C4   114.0 3.0 
2BP C5  C6 N1   124.4 3.0 
2BP C5  C6 H6   120.9 3.0 
2BP N1  C6 H6   114.7 3.0 
2BP C6  N1 C2   115.6 1.0 
2BP N1  C2 N2   117.5 0.9 
2BP N1  C2 N3   125.9 0.8 
2BP N2  C2 N3   117.1 1.1 
2BP C2  N2 HN2  121.0 3.0 
2BP C2  N2 HN2A 121.3 3.0 
2BP HN2 N2 HN2A 117.7 3.0 
2BP C2  N3 C4   114.8 2.3 
2BP N9  C4 C5   106.4 3.0 
2BP N9  C4 N3   129.3 3.0 
2BP C5  C4 N3   124.3 3.0 
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 csd-C2   C2   0.020 
2BP csd-C2   N1   0.020 
2BP csd-C2   N2   0.020 
2BP csd-C2   N3   0.020 
2BP qm-C4    C4   0.020 
2BP qm-C4    N9   0.020 
2BP qm-C4    N3   0.020 
2BP qm-C4    C5   0.020 
2BP qm-C5    C5   0.020 
2BP qm-C5    N7   0.020 
2BP qm-C5    C6   0.020 
2BP qm-C5    C4   0.020 
2BP qm-C6    C6   0.020 
2BP qm-C6    N1   0.020 
2BP qm-C6    C5   0.020 
2BP qm-C6    H6   0.020 
2BP qm-C8    C8   0.020 
2BP qm-C8    N9   0.020 
2BP qm-C8    N7   0.020 
2BP qm-C8    H8   0.020 
2BP qm-N2    N2   0.020 
2BP qm-N2    C2   0.020 
2BP qm-N2    HN2  0.020 
2BP qm-N2    HN2A 0.020 
2BP qm-N9    N9   0.020 
2BP qm-N9    C8   0.020 
2BP qm-N9    C4   0.020 
2BP qm-N9    HN9  0.020 
2BP qmf-01   N1   0.020 
2BP qmf-01   C2   0.020 
2BP qmf-01   N2   0.020 
2BP qmf-01   HN2  0.020 
2BP ring5A-1 N9   0.020 
2BP ring5A-1 C8   0.020 
2BP ring5A-1 N7   0.020 
2BP ring5A-1 C5   0.020 
2BP ring5A-2 C8   0.020 
2BP ring5A-2 N7   0.020 
2BP ring5A-2 C5   0.020 
2BP ring5A-2 C4   0.020 
2BP ring5A-3 N7   0.020 
2BP ring5A-3 C5   0.020 
2BP ring5A-3 C4   0.020 
2BP ring5A-3 N9   0.020 
2BP ring5A-4 C5   0.020 
2BP ring5A-4 C4   0.020 
2BP ring5A-4 N9   0.020 
2BP ring5A-4 C8   0.020 
2BP ring5A-5 C4   0.020 
2BP ring5A-5 N9   0.020 
2BP ring5A-5 C8   0.020 
2BP ring5A-5 N7   0.020 
2BP ring6A-1 C5   0.020 
2BP ring6A-1 C6   0.020 
2BP ring6A-1 N1   0.020 
2BP ring6A-1 C2   0.020 
2BP ring6A-2 C6   0.020 
2BP ring6A-2 N1   0.020 
2BP ring6A-2 C2   0.020 
2BP ring6A-2 N3   0.020 
2BP ring6A-3 N1   0.020 
2BP ring6A-3 C2   0.020 
2BP ring6A-3 N3   0.020 
2BP ring6A-3 C4   0.020 
2BP ring6A-4 C2   0.020 
2BP ring6A-4 N3   0.020 
2BP ring6A-4 C4   0.020 
2BP ring6A-4 C5   0.020 
2BP ring6A-5 N3   0.020 
2BP ring6A-5 C4   0.020 
2BP ring6A-5 C5   0.020 
2BP ring6A-5 C6   0.020 
2BP ring6A-6 C4   0.020 
2BP ring6A-6 C5   0.020 
2BP ring6A-6 C6   0.020 
2BP ring6A-6 N1   0.020 
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_ring5A-5 C4 N9 C8 N7  0.0   1000000.0 0 
2BP CONST_ring5A-4 C8 N9 C4 C5  0.0   1000000.0 0 
2BP CONST_ring5A-1 N9 C8 N7 C5  0.0   1000000.0 0 
2BP CONST_ring5A-2 C8 N7 C5 C4  0.0   1000000.0 0 
2BP CONST_ring6A-6 C4 C5 C6 N1  0.0   1000000.0 0 
2BP CONST_ring6A-5 C6 C5 C4 N3  0.0   1000000.0 0 
2BP CONST_ring6A-1 C5 C6 N1 C2  0.0   1000000.0 0 
2BP CONST_ring6A-2 C6 N1 C2 N3  0.0   1000000.0 0 
2BP qmf-01         N1 C2 N2 HN2 180.0 1000000.0 2 
2BP CONST_ring6A-3 N1 C2 N3 C4  0.0   1000000.0 0 
2BP CONST_ring6A-4 C2 N3 C4 C5  0.0   1000000.0 0 

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