ESP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C0 | C1 | sing | 1.47Å | 1.38Å | |
C0 | N1 | sing | 1.34Å | 1.29Å | |
C0 | N2 | doub | 1.34Å | 1.30Å | |
C1 | S2 | sing | 1.78Å | 1.79Å | Aromatic |
C1 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
N1 | HH11 | sing | 0.97Å | 1.01Å | |
N1 | HH12 | sing | 0.97Å | 0.99Å | |
N2 | HH21 | sing | 0.97Å | 1.01Å | |
N2 | HH22 | sing | 0.97Å | 0.98Å | |
S2 | C3 | sing | 1.78Å | 1.76Å | Aromatic |
C3 | C4 | doub | 1.42Å | 1.39Å | Aromatic |
C3 | N6 | sing | 1.31Å | 1.32Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
C4 | C9 | sing | 1.42Å | 1.38Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
N6 | C7 | doub | 1.32Å | 1.32Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C0 | N1 | 117.5° | 120.1° |
C1 | C0 | N2 | 118.2° | 120.0° |
C0 | C1 | S2 | 120.1° | 128.5° |
C0 | C1 | C5 | 132.0° | 128.5° |
N1 | C0 | N2 | 124.3° | 120.0° |
C0 | N1 | HH11 | 116.0° | 119.9° |
C0 | N1 | HH12 | 125.6° | 120.0° |
C0 | N2 | HH21 | 117.0° | 120.0° |
C0 | N2 | HH22 | 124.7° | 120.0° |
S2 | C1 | C5 | 107.8° | 103.0° |
C1 | S2 | C3 | 93.8° | 98.4° |
C1 | C5 | C4 | 114.1° | 119.8° |
C1 | C5 | H5 | 123.1° | 120.1° |
HH11 | N1 | HH12 | 118.1° | 120.0° |
HH21 | N2 | HH22 | 117.7° | 120.0° |
S2 | C3 | C4 | 106.0° | 103.2° |
S2 | C3 | N6 | 128.7° | 134.2° |
C4 | C3 | N6 | 125.4° | 122.6° |
C3 | C4 | C5 | 118.3° | 115.6° |
C3 | C4 | C9 | 118.2° | 115.9° |
C3 | N6 | C7 | 116.2° | 121.3° |
C5 | C4 | C9 | 123.5° | 128.5° |
C4 | C5 | H5 | 122.8° | 120.1° |
C4 | C9 | C8 | 117.5° | 119.1° |
C4 | C9 | H9 | 121.5° | 120.4° |
N6 | C7 | C8 | 123.3° | 120.4° |
N6 | C7 | H7 | 118.4° | 119.8° |
C8 | C7 | H7 | 118.3° | 119.8° |
C7 | C8 | C9 | 119.5° | 120.7° |
C7 | C8 | H8 | 120.2° | 119.6° |
C9 | C8 | H8 | 120.3° | 119.7° |
C8 | C9 | H9 | 121.0° | 120.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C0 | N1 | N2 | 179.4° | 180.0° |
C0 | C1 | S2 | C5 | 179.9° | 179.6° |
C1 | C0 | N1 | HH11 | 1.2° | 0.0° |
C1 | C0 | N1 | HH12 | 172.3° | 179.7° |
C1 | C0 | N2 | HH21 | 7.0° | 179.9° |
C1 | C0 | N2 | HH22 | 178.6° | 0.0° |
C0 | C1 | S2 | C3 | 179.8° | 179.9° |
C0 | C1 | C5 | C4 | 179.5° | 179.8° |
C0 | C1 | C5 | H5 | 0.0° | 0.1° |
N1 | C0 | C1 | S2 | 170.5° | 29.9° |
N1 | C0 | C1 | C5 | 9.4° | 149.6° |
C0 | N1 | HH11 | HH12 | 174.0° | 179.7° |
N1 | C0 | N2 | HH21 | 172.4° | 0.1° |
N1 | C0 | N2 | HH22 | 0.8° | 180.0° |
N2 | C0 | C1 | S2 | 8.9° | 150.1° |
N2 | C0 | C1 | C5 | 171.2° | 30.4° |
N2 | C0 | N1 | HH11 | 178.1° | 180.0° |
N2 | C0 | N1 | HH12 | 8.3° | 0.3° |
C0 | N2 | HH21 | HH22 | 172.2° | 179.9° |
C1 | S2 | C3 | C4 | 0.2° | 0.0° |
C1 | S2 | C3 | N6 | 179.6° | 180.0° |
S2 | C1 | C5 | C4 | 0.4° | 0.5° |
S2 | C1 | C5 | H5 | 179.9° | 179.8° |
C5 | C1 | S2 | C3 | 0.1° | 0.3° |
C1 | C5 | C4 | C3 | 0.5° | 0.6° |
C1 | C5 | C4 | H5 | 179.6° | 179.7° |
C1 | C5 | C4 | C9 | 179.9° | 179.8° |
S2 | C3 | C4 | N6 | 179.4° | 180.0° |
S2 | C3 | C4 | C5 | 0.4° | 0.3° |
S2 | C3 | C4 | C9 | 180.0° | 180.0° |
S2 | C3 | N6 | C7 | 179.9° | 180.0° |
C3 | C4 | C5 | C9 | 179.6° | 179.7° |
C3 | C4 | C5 | H5 | 179.9° | 179.7° |
C4 | C3 | N6 | C7 | 0.6° | 0.0° |
C3 | C4 | C9 | C8 | 0.5° | 0.0° |
C3 | C4 | C9 | H9 | 180.0° | 179.9° |
N6 | C3 | C4 | C5 | 179.8° | 179.7° |
N6 | C3 | C4 | C9 | 0.6° | 0.0° |
C3 | N6 | C7 | C8 | 0.5° | 0.0° |
C3 | N6 | C7 | H7 | 179.9° | 180.0° |
C5 | C4 | C9 | C8 | 180.0° | 179.7° |
C5 | C4 | C9 | H9 | 0.4° | 0.4° |
C9 | C4 | C5 | H5 | 0.3° | 0.1° |
C4 | C9 | C8 | C7 | 0.4° | 0.0° |
C4 | C9 | C8 | H9 | 179.5° | 179.9° |
C4 | C9 | C8 | H8 | 179.8° | 179.9° |
N6 | C7 | C8 | H7 | 179.6° | 180.0° |
N6 | C7 | C8 | C9 | 0.5° | 0.0° |
N6 | C7 | C8 | H8 | 179.7° | 180.0° |
C7 | C8 | C9 | H8 | 179.8° | 179.9° |
C7 | C8 | C9 | H9 | 180.0° | 179.9° |
H7 | C7 | C8 | C9 | 180.0° | 180.0° |
H7 | C7 | C8 | H8 | 0.2° | 0.1° |
H8 | C8 | C9 | H9 | 0.2° | 0.1° |