2JE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N3 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
N3 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
C2 | N4 | doub | 1.30Å | 1.37Å | Aromatic |
C4 | C5 | doub | 1.36Å | 1.47Å | Aromatic |
N4 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
C5 | C22 | sing | 1.47Å | 1.50Å | |
C22 | O6 | doub | 1.22Å | 1.24Å | |
C22 | S1 | sing | 1.76Å | 1.80Å | |
S1 | C11 | sing | 1.81Å | 1.84Å | |
C11 | C12 | sing | 1.53Å | 1.55Å | |
C12 | N1 | sing | 1.47Å | 1.45Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
C2 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
N1 | H9 | sing | 1.01Å | 1.00Å | |
N1 | H4 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N3 | C4 | 108.5° | 107.6° |
N3 | C2 | N4 | 110.2° | 109.0° |
C2 | N3 | H2 | 125.7° | 126.2° |
N3 | C2 | H3 | 124.9° | 125.4° |
N3 | C4 | C5 | 106.3° | 106.8° |
N3 | C4 | H1 | 126.8° | 126.6° |
C4 | N3 | H2 | 125.7° | 126.2° |
C2 | N4 | C5 | 108.2° | 109.0° |
N4 | C2 | H3 | 124.9° | 125.6° |
C4 | C5 | N4 | 106.8° | 107.6° |
C4 | C5 | C22 | 132.4° | 126.2° |
C5 | C4 | H1 | 126.8° | 126.6° |
N4 | C5 | C22 | 120.8° | 126.2° |
C5 | C22 | O6 | 120.5° | 120.0° |
C5 | C22 | S1 | 118.4° | 120.0° |
O6 | C22 | S1 | 121.2° | 120.0° |
C22 | S1 | C11 | 96.9° | 100.0° |
S1 | C11 | C12 | 115.4° | 109.5° |
S1 | C11 | H5 | 108.0° | 109.4° |
S1 | C11 | H6 | 107.9° | 109.5° |
C11 | C12 | N1 | 110.3° | 109.5° |
C12 | C11 | H5 | 107.9° | 109.5° |
C12 | C11 | H6 | 108.0° | 109.5° |
C11 | C12 | H7 | 109.3° | 109.4° |
C11 | C12 | H8 | 109.3° | 109.5° |
N1 | C12 | H7 | 109.2° | 109.5° |
N1 | C12 | H8 | 109.2° | 109.5° |
C12 | N1 | H9 | 109.5° | 111.0° |
C12 | N1 | H4 | 109.5° | 111.0° |
H5 | C11 | H6 | 109.5° | 109.5° |
H7 | C12 | H8 | 109.5° | 109.5° |
H9 | N1 | H4 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N3 | C4 | H2 | 180.0° | 180.0° |
N3 | C2 | N4 | H3 | 180.0° | 180.0° |
C2 | N3 | C4 | C5 | 0.2° | 0.0° |
N3 | C2 | N4 | C5 | 0.3° | 0.0° |
C2 | N3 | C4 | H1 | 179.8° | 179.7° |
C4 | N3 | C2 | N4 | 0.3° | 0.0° |
N3 | C4 | C5 | H1 | 180.0° | 179.7° |
N3 | C4 | C5 | N4 | 0.1° | 0.0° |
N3 | C4 | C5 | C22 | 179.8° | 179.8° |
C4 | N3 | C2 | H3 | 179.7° | 180.0° |
C2 | N4 | C5 | C4 | 0.1° | 0.0° |
C2 | N4 | C5 | C22 | 180.0° | 179.8° |
N4 | C2 | N3 | H2 | 179.6° | 180.0° |
C4 | C5 | N4 | C22 | 179.9° | 179.8° |
C4 | C5 | C22 | O6 | 0.0° | 0.0° |
C4 | C5 | C22 | S1 | 179.3° | 180.0° |
C5 | C4 | N3 | H2 | 179.7° | 180.0° |
N4 | C5 | C22 | O6 | 179.9° | 179.7° |
N4 | C5 | C22 | S1 | 0.7° | 0.3° |
N4 | C5 | C4 | H1 | 179.9° | 179.7° |
C5 | N4 | C2 | H3 | 179.7° | 180.0° |
C5 | C22 | O6 | S1 | 179.3° | 180.0° |
C5 | C22 | S1 | C11 | 179.9° | 180.0° |
C22 | C5 | C4 | H1 | 0.2° | 0.0° |
O6 | C22 | S1 | C11 | 0.6° | 0.0° |
C22 | S1 | C11 | C12 | 103.8° | 180.0° |
C22 | S1 | C11 | H5 | 17.1° | 60.0° |
C22 | S1 | C11 | H6 | 135.4° | 60.0° |
S1 | C11 | C12 | H5 | 120.9° | 120.0° |
S1 | C11 | C12 | H6 | 120.8° | 120.0° |
S1 | C11 | C12 | N1 | 120.9° | 180.0° |
S1 | C11 | H5 | H6 | 117.3° | 120.0° |
S1 | C11 | C12 | H7 | 0.8° | 60.0° |
S1 | C11 | C12 | H8 | 118.9° | 60.0° |
C11 | C12 | N1 | H7 | 120.1° | 120.0° |
C11 | C12 | N1 | H8 | 120.1° | 120.0° |
C12 | C11 | H5 | H6 | 117.3° | 120.0° |
C11 | C12 | H7 | H8 | 119.6° | 120.0° |
C11 | C12 | N1 | H9 | 180.0° | 180.0° |
C11 | C12 | N1 | H4 | 60.0° | 56.1° |
N1 | C12 | C11 | H5 | 118.2° | 60.1° |
N1 | C12 | C11 | H6 | 0.1° | 60.0° |
N1 | C12 | H7 | H8 | 119.6° | 120.1° |
C12 | N1 | H9 | H4 | 120.0° | 124.0° |
H1 | C4 | N3 | H2 | 0.3° | 0.3° |
H2 | N3 | C2 | H3 | 0.4° | 0.0° |
H5 | C11 | C12 | H7 | 121.7° | 179.9° |
H5 | C11 | C12 | H8 | 2.0° | 60.0° |
H6 | C11 | C12 | H7 | 120.0° | 60.1° |
H6 | C11 | C12 | H8 | 120.2° | 180.0° |
H7 | C12 | N1 | H9 | 59.9° | 60.0° |
H7 | C12 | N1 | H4 | 179.9° | 176.1° |
H8 | C12 | N1 | H9 | 59.9° | 60.0° |
H8 | C12 | N1 | H4 | 60.2° | 63.9° |