# GEN: Generated by GRADE_PDB_LIGAND 1.2.13 (August 12 2017)
# GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics RM1
# GEN: ((DatabaseID PDB-96U))
# Compound InChI ORPCIQGKZXBLNN-UHFFFAOYSA-N
# Compound full name 2-amino-4-_1H-imidazol-1-yl_quinoline-6,8-diol
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                19
#     bonds to hydrogen set to neutron values    10
#     bonds lengths set by partial QM             1
# Bond Angles
#     angles/sigmas set by mogul                 25
#     non-H angles set by partial QM              4
#     H bond angles set by partial QM            17
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     5
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM              9
#     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       17
#     other flat bonds after partial QM           3
#     sp3-sp3 set 3-fold staggered by QM          0
#     All other torsions (unrestrained)           1
# Total charge set to 0
# Bonds defined by QM have a sigma set to 0.030 Angs
# Angles defined by QM have a sigma set to 3.0 degrees
# Coordinates are "ideal" after geometry minimization with restraints
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
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 
96U 96U 2-amino-4-_1H-imidazol-1-yl_quinoline-6,8-diol non-polymer 28 18 . 
data_comp_96U
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 
96U C1  C CR16 -0.009 -0.278 1.583  0.227  
96U C2  C CR6  0.121  -1.451 2.283  0.352  
96U C3  C CR16 0.023  -2.682 1.641  0.287  
96U C4  C CR6  0.146  -2.741 0.285  0.094  
96U C5  C CR6  0.116  -1.546 -0.475 -0.040 
96U C6  C CR6  0.031  -0.287 0.181  0.027  
96U C7  C CR6  0.060  0.880  -0.627 -0.114 
96U C8  C CR16 0.002  0.688  -1.973 -0.303 
96U C9  C CR6  0.119  -0.574 -2.557 -0.359 
96U N10 N NRD6 -0.229 -1.680 -1.827 -0.231 
96U O11 O OH1  -0.504 -3.941 -0.352 0.028  
96U N12 N NH2  -0.343 -0.714 -3.883 -0.546 
96U O13 O OH1  -0.507 -1.445 3.636  0.546  
96U N14 N NR6  -0.305 2.201  -0.117 -0.069 
96U C15 C CR16 0.029  3.105  -0.268 0.961  
96U C16 C CR16 0.046  4.228  0.378  0.573  
96U N17 N NRD6 -0.244 4.062  0.934  -0.672 
96U C18 C CR16 0.100  2.836  0.616  -1.024 
96U H1  H HCR  0.066  0.682  2.094  0.280  
96U H2  H HCR  0.069  -3.602 2.216  0.389  
96U H3  H HCR  0.067  1.561  -2.615 -0.413 
96U H4  H HOH1 0.292  -4.690 0.291  0.137  
96U H5  H HNH2 0.144  0.093  -4.490 -0.650 
96U H6  H HNH2 0.144  -1.631 -4.317 -0.589 
96U H7  H HOH1 0.292  -0.509 3.965  0.573  
96U H8  H HCR  0.083  2.882  -0.815 1.876  
96U H9  H HCR  0.084  5.166  0.485  1.116  
96U H10 H HCR  0.103  2.372  0.900  -1.967 
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 
96U C1  C2  aromatic 1.369 0.011 
96U C1  C6  aromatic 1.418 0.015 
96U C1  H1  single   1.089 0.010 
96U C2  C3  aromatic 1.387 0.009 
96U C2  O13 single   1.365 0.014 
96U C3  C4  aromatic 1.368 0.010 
96U C3  H2  single   1.089 0.010 
96U C4  C5  aromatic 1.422 0.007 
96U C4  O11 single   1.358 0.013 
96U C5  C6  aromatic 1.422 0.011 
96U C5  N10 aromatic 1.365 0.014 
96U C6  C7  aromatic 1.427 0.013 
96U C7  C8  aromatic 1.381 0.025 
96U C7  N14 single   1.416 0.030 
96U C8  C9  aromatic 1.391 0.012 
96U C8  H3  single   1.089 0.010 
96U C9  N10 aromatic 1.331 0.007 
96U C9  N12 single   1.346 0.016 
96U O11 H4  single   0.993 0.010 
96U N12 H5  single   1.015 0.010 
96U N12 H6  single   1.015 0.010 
96U O13 H7  single   0.993 0.010 
96U N14 C15 aromatic 1.381 0.014 
96U N14 C18 aromatic 1.362 0.009 
96U C15 C16 aromatic 1.352 0.011 
96U C15 H8  single   1.089 0.010 
96U C16 N17 aromatic 1.372 0.013 
96U C16 H9  single   1.089 0.010 
96U N17 C18 aromatic 1.314 0.010 
96U C18 H10 single   1.089 0.010 
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 
96U C2  C1  C6  120.7 0.6 
96U C2  C1  H1  120.6 3.0 
96U C6  C1  H1  118.7 3.0 
96U C1  C2  C3  120.7 0.8 
96U C1  C2  O13 121.5 2.4 
96U C3  C2  O13 119.8 2.5 
96U C2  C3  C4  119.7 0.6 
96U C2  C3  H2  120.4 3.0 
96U C4  C3  H2  119.6 3.0 
96U C3  C4  C5  120.2 0.8 
96U C3  C4  O11 121.1 3.0 
96U C5  C4  O11 119.5 1.5 
96U C4  C5  C6  119.6 0.5 
96U C4  C5  N10 117.3 0.9 
96U C6  C5  N10 122.7 0.9 
96U C1  C6  C5  118.4 1.2 
96U C1  C6  C7  124.8 3.0 
96U C5  C6  C7  117.2 0.7 
96U C6  C7  C8  117.3 3.0 
96U C6  C7  N14 123.3 3.0 
96U C8  C7  N14 119.2 1.6 
96U C7  C8  C9  122.2 3.0 
96U C7  C8  H3  119.0 3.0 
96U C9  C8  H3  118.7 3.0 
96U C8  C9  N10 121.7 0.9 
96U C8  C9  N12 122.1 1.0 
96U N10 C9  N12 118.1 0.5 
96U C5  N10 C9  117.8 0.6 
96U C4  O11 H4  109.6 3.0 
96U C9  N12 H5  121.1 3.0 
96U C9  N12 H6  121.1 3.0 
96U H5  N12 H6  117.1 3.0 
96U C2  O13 H7  108.3 3.0 
96U C7  N14 C15 126.2 1.2 
96U C7  N14 C18 127.0 1.2 
96U C15 N14 C18 106.1 0.5 
96U N14 C15 C16 106.2 0.9 
96U N14 C15 H8  123.2 3.0 
96U C16 C15 H8  130.6 3.0 
96U C15 C16 N17 110.6 0.8 
96U C15 C16 H9  128.3 3.0 
96U N17 C16 H9  121.1 3.0 
96U C16 N17 C18 104.8 0.8 
96U N14 C18 N17 112.2 1.0 
96U N14 C18 H10 123.3 3.0 
96U N17 C18 H10 124.5 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 
96U csd-C2   C2  0.020 
96U csd-C2   C1  0.020 
96U csd-C2   C3  0.020 
96U csd-C2   O13 0.020 
96U csd-C4   C4  0.020 
96U csd-C4   C3  0.020 
96U csd-C4   C5  0.020 
96U csd-C4   O11 0.020 
96U csd-C5   C5  0.020 
96U csd-C5   C4  0.020 
96U csd-C5   C6  0.020 
96U csd-C5   N10 0.020 
96U csd-C9   C9  0.020 
96U csd-C9   C8  0.020 
96U csd-C9   N10 0.020 
96U csd-C9   N12 0.020 
96U csd-N14  N14 0.020 
96U csd-N14  C15 0.020 
96U csd-N14  C18 0.020 
96U csd-N14  C7  0.020 
96U qm-C1    C1  0.020 
96U qm-C1    C2  0.020 
96U qm-C1    C6  0.020 
96U qm-C1    H1  0.020 
96U qm-C15   C15 0.020 
96U qm-C15   N14 0.020 
96U qm-C15   C16 0.020 
96U qm-C15   H8  0.020 
96U qm-C16   C16 0.020 
96U qm-C16   C15 0.020 
96U qm-C16   N17 0.020 
96U qm-C16   H9  0.020 
96U qm-C18   C18 0.020 
96U qm-C18   N14 0.020 
96U qm-C18   N17 0.020 
96U qm-C18   H10 0.020 
96U qm-C3    C3  0.020 
96U qm-C3    C2  0.020 
96U qm-C3    C4  0.020 
96U qm-C3    H2  0.020 
96U qm-C6    C6  0.020 
96U qm-C6    C1  0.020 
96U qm-C6    C5  0.020 
96U qm-C6    C7  0.020 
96U qm-C7    C7  0.020 
96U qm-C7    C6  0.020 
96U qm-C7    C8  0.020 
96U qm-C7    N14 0.020 
96U qm-C8    C8  0.020 
96U qm-C8    C7  0.020 
96U qm-C8    C9  0.020 
96U qm-C8    H3  0.020 
96U qm-N12   N12 0.020 
96U qm-N12   C9  0.020 
96U qm-N12   H5  0.020 
96U qm-N12   H6  0.020 
96U qmf-01   C1  0.020 
96U qmf-01   C2  0.020 
96U qmf-01   O13 0.020 
96U qmf-01   H7  0.020 
96U qmf-02   C3  0.020 
96U qmf-02   C4  0.020 
96U qmf-02   O11 0.020 
96U qmf-02   H4  0.020 
96U qmf-03   C8  0.020 
96U qmf-03   C9  0.020 
96U qmf-03   N12 0.020 
96U qmf-03   H5  0.020 
96U ring5A-1 N14 0.020 
96U ring5A-1 C15 0.020 
96U ring5A-1 C16 0.020 
96U ring5A-1 N17 0.020 
96U ring5A-2 C15 0.020 
96U ring5A-2 C16 0.020 
96U ring5A-2 N17 0.020 
96U ring5A-2 C18 0.020 
96U ring5A-3 C16 0.020 
96U ring5A-3 N17 0.020 
96U ring5A-3 C18 0.020 
96U ring5A-3 N14 0.020 
96U ring5A-4 N17 0.020 
96U ring5A-4 C18 0.020 
96U ring5A-4 N14 0.020 
96U ring5A-4 C15 0.020 
96U ring5A-5 C18 0.020 
96U ring5A-5 N14 0.020 
96U ring5A-5 C15 0.020 
96U ring5A-5 C16 0.020 
96U ring6A-1 C1  0.020 
96U ring6A-1 C2  0.020 
96U ring6A-1 C3  0.020 
96U ring6A-1 C4  0.020 
96U ring6A-2 C2  0.020 
96U ring6A-2 C3  0.020 
96U ring6A-2 C4  0.020 
96U ring6A-2 C5  0.020 
96U ring6A-3 C3  0.020 
96U ring6A-3 C4  0.020 
96U ring6A-3 C5  0.020 
96U ring6A-3 C6  0.020 
96U ring6A-4 C4  0.020 
96U ring6A-4 C5  0.020 
96U ring6A-4 C6  0.020 
96U ring6A-4 C1  0.020 
96U ring6A-5 C5  0.020 
96U ring6A-5 C6  0.020 
96U ring6A-5 C1  0.020 
96U ring6A-5 C2  0.020 
96U ring6A-6 C6  0.020 
96U ring6A-6 C1  0.020 
96U ring6A-6 C2  0.020 
96U ring6A-6 C3  0.020 
96U ring6B-1 C5  0.020 
96U ring6B-1 C6  0.020 
96U ring6B-1 C7  0.020 
96U ring6B-1 C8  0.020 
96U ring6B-2 C6  0.020 
96U ring6B-2 C7  0.020 
96U ring6B-2 C8  0.020 
96U ring6B-2 C9  0.020 
96U ring6B-3 C7  0.020 
96U ring6B-3 C8  0.020 
96U ring6B-3 C9  0.020 
96U ring6B-3 N10 0.020 
96U ring6B-4 C8  0.020 
96U ring6B-4 C9  0.020 
96U ring6B-4 N10 0.020 
96U ring6B-4 C5  0.020 
96U ring6B-5 C9  0.020 
96U ring6B-5 N10 0.020 
96U ring6B-5 C5  0.020 
96U ring6B-5 C6  0.020 
96U ring6B-6 N10 0.020 
96U ring6B-6 C5  0.020 
96U ring6B-6 C6  0.020 
96U ring6B-6 C7  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 
96U CONST_ring6A-6 C6  C1  C2  C3  0.0   1000000.0 0  
96U CONST_ring6A-5 C2  C1  C6  C5  0.0   1000000.0 0  
96U CONST_ring6A-1 C1  C2  C3  C4  0.0   1000000.0 0  
96U qmf-01         C1  C2  O13 H7  180.0 1000000.0 2  
96U CONST_ring6A-2 C2  C3  C4  C5  0.0   1000000.0 0  
96U CONST_ring6A-3 C3  C4  C5  C6  0.0   1000000.0 0  
96U qmf-02         C3  C4  O11 H4  180.0 1000000.0 2  
96U CONST_ring6B-6 N10 C5  C6  C7  0.0   1000000.0 0  
96U CONST_ring6B-5 C6  C5  N10 C9  0.0   1000000.0 0  
96U CONST_ring6B-1 C5  C6  C7  C8  0.0   1000000.0 0  
96U CONST_ring6B-2 C6  C7  C8  C9  0.0   1000000.0 0  
96U other-001      C6  C7  N14 C15 0.0   1000000.0 10 
96U CONST_ring6B-3 C7  C8  C9  N10 0.0   1000000.0 0  
96U CONST_ring6B-4 C8  C9  N10 C5  0.0   1000000.0 0  
96U qmf-03         C8  C9  N12 H5  180.0 1000000.0 2  
96U CONST_ring5A-5 C18 N14 C15 C16 0.0   1000000.0 0  
96U CONST_ring5A-4 C15 N14 C18 N17 0.0   1000000.0 0  
96U CONST_ring5A-1 N14 C15 C16 N17 0.0   1000000.0 0  
96U CONST_ring5A-2 C15 C16 N17 C18 0.0   1000000.0 0  
96U CONST_ring5A-3 C16 N17 C18 N14 0.0   1000000.0 0  

# 
# 
