3IR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | doub | 1.21Å | 1.20Å | |
C1 | N1 | sing | 1.35Å | 1.48Å | |
C1 | C5 | sing | 1.51Å | 1.59Å | |
N1 | C2 | sing | 1.39Å | 1.47Å | |
C7 | C5 | sing | 1.53Å | 1.62Å | |
C7 | C8 | sing | 1.51Å | 1.54Å | |
C7 | C6 | sing | 1.53Å | 1.48Å | |
C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C8 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
C2 | S1 | sing | 1.71Å | 1.82Å | Aromatic |
C2 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
S1 | C4 | sing | 1.76Å | 1.69Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
N2 | C3 | sing | 1.32Å | 1.43Å | Aromatic |
C4 | C3 | doub | 1.33Å | 1.36Å | Aromatic |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H12 | sing | 1.08Å | 1.08Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | N1 | 117.5° | 120.0° |
O1 | C1 | C5 | 119.2° | 120.0° |
N1 | C1 | C5 | 123.2° | 120.0° |
C1 | N1 | C2 | 125.9° | 120.0° |
C1 | N1 | H1 | 117.1° | 120.0° |
C1 | C5 | C7 | 126.1° | 117.5° |
C1 | C5 | C6 | 119.1° | 117.5° |
C1 | C5 | H4 | 114.2° | 115.5° |
N1 | C2 | S1 | 119.4° | 125.0° |
N1 | C2 | N2 | 130.4° | 124.9° |
C2 | N1 | H1 | 117.1° | 120.0° |
C5 | C7 | C8 | 128.4° | 117.5° |
C5 | C7 | C6 | 58.9° | 60.0° |
C7 | C5 | C6 | 55.9° | 60.0° |
C7 | C5 | H4 | 113.7° | 117.5° |
C5 | C7 | H7 | 110.7° | 117.4° |
C8 | C7 | C6 | 124.3° | 117.6° |
C7 | C8 | C9 | 127.5° | 120.0° |
C7 | C8 | C13 | 118.8° | 120.1° |
C8 | C7 | H7 | 111.8° | 115.6° |
C7 | C6 | C5 | 65.1° | 60.0° |
C7 | C6 | H5 | 119.1° | 117.5° |
C7 | C6 | H6 | 119.1° | 117.5° |
C6 | C7 | H7 | 112.8° | 117.5° |
C8 | C9 | C10 | 123.2° | 120.0° |
C9 | C8 | C13 | 113.7° | 120.0° |
C8 | C9 | H8 | 118.4° | 120.0° |
C9 | C10 | C11 | 121.5° | 120.0° |
C9 | C10 | H9 | 119.3° | 120.0° |
C10 | C9 | H8 | 118.4° | 120.0° |
C6 | C5 | H4 | 115.2° | 117.5° |
C5 | C6 | H5 | 119.1° | 117.5° |
C5 | C6 | H6 | 119.1° | 117.5° |
C8 | C13 | C12 | 123.9° | 120.0° |
C8 | C13 | H12 | 118.1° | 119.9° |
S1 | C2 | N2 | 110.1° | 110.1° |
C2 | S1 | C4 | 91.5° | 90.4° |
C2 | N2 | C3 | 111.2° | 116.9° |
C10 | C11 | C12 | 117.5° | 120.0° |
C11 | C10 | H9 | 119.2° | 120.0° |
C10 | C11 | H10 | 121.2° | 120.0° |
S1 | C4 | C3 | 111.3° | 108.1° |
S1 | C4 | H3 | 124.4° | 126.0° |
C13 | C12 | C11 | 120.3° | 120.0° |
C13 | C12 | H11 | 119.9° | 120.0° |
C12 | C13 | H12 | 118.0° | 120.1° |
C12 | C11 | H10 | 121.2° | 120.0° |
C11 | C12 | H11 | 119.9° | 120.0° |
N2 | C3 | C4 | 115.9° | 114.5° |
N2 | C3 | H2 | 122.1° | 122.7° |
C4 | C3 | H2 | 122.0° | 122.8° |
C3 | C4 | H3 | 124.3° | 125.9° |
H5 | C6 | H6 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | N1 | C5 | 178.4° | 179.6° |
O1 | C1 | N1 | C2 | 179.9° | 0.4° |
O1 | C1 | C5 | C7 | 34.7° | 0.3° |
O1 | C1 | C5 | C6 | 32.5° | 68.3° |
O1 | C1 | C5 | H4 | 174.3° | 146.0° |
O1 | C1 | N1 | H1 | 0.1° | 179.7° |
C1 | N1 | C2 | H1 | 180.0° | 179.9° |
N1 | C1 | C5 | C7 | 147.0° | 180.0° |
N1 | C1 | C5 | C6 | 145.9° | 111.3° |
C1 | N1 | C2 | S1 | 49.1° | 180.0° |
C1 | N1 | C2 | N2 | 130.4° | 0.2° |
N1 | C1 | C5 | H4 | 4.1° | 34.3° |
C5 | C1 | N1 | C2 | 1.5° | 180.0° |
C1 | C5 | C7 | C6 | 103.5° | 107.5° |
C1 | C5 | C7 | H4 | 151.2° | 145.0° |
C1 | C5 | C7 | C8 | 145.3° | 144.9° |
C1 | C5 | C6 | H4 | 141.4° | 145.0° |
C1 | C5 | C6 | H5 | 133.2° | 0.0° |
C1 | C5 | C6 | H6 | 5.2° | 145.0° |
C1 | C5 | C7 | H7 | 1.4° | 0.0° |
C5 | C1 | N1 | H1 | 178.5° | 0.1° |
N1 | C2 | S1 | N2 | 179.6° | 179.8° |
N1 | C2 | S1 | C4 | 179.8° | 179.8° |
N1 | C2 | N2 | C3 | 179.6° | 179.8° |
C5 | C7 | C8 | C6 | 75.2° | 68.6° |
C5 | C7 | C8 | H7 | 143.6° | 145.6° |
C5 | C7 | C6 | H7 | 101.3° | 107.4° |
C5 | C7 | C8 | C9 | 164.2° | 59.8° |
C7 | C5 | C6 | H4 | 102.6° | 107.5° |
C5 | C7 | C8 | C13 | 13.7° | 120.0° |
C5 | C7 | C6 | H5 | 110.8° | 107.5° |
C5 | C7 | C6 | H6 | 110.9° | 107.5° |
C8 | C7 | C6 | H7 | 140.9° | 145.1° |
C7 | C8 | C9 | C13 | 178.0° | 179.8° |
C7 | C8 | C9 | C10 | 179.4° | 179.7° |
C7 | C8 | C13 | C12 | 179.6° | 180.0° |
C8 | C7 | C5 | H4 | 5.9° | 0.1° |
C7 | C8 | C13 | H12 | 0.4° | 0.1° |
C8 | C7 | C6 | H5 | 7.0° | 145.0° |
C8 | C7 | C6 | H6 | 131.3° | 0.0° |
C7 | C8 | C9 | H8 | 0.6° | 0.0° |
C6 | C7 | C8 | C9 | 89.0° | 8.8° |
C6 | C7 | C8 | C13 | 88.9° | 171.3° |
C7 | C6 | H5 | H6 | 141.9° | 145.7° |
C8 | C9 | C10 | H8 | 180.0° | 179.7° |
C8 | C9 | C10 | C11 | 0.8° | 0.6° |
C9 | C8 | C13 | C12 | 1.4° | 0.2° |
C8 | C9 | C10 | H9 | 179.2° | 179.7° |
C9 | C8 | C13 | H12 | 178.6° | 179.8° |
C9 | C8 | C7 | H7 | 52.2° | 154.6° |
C10 | C9 | C8 | C13 | 1.4° | 0.5° |
C9 | C10 | C11 | H9 | 180.0° | 179.7° |
C9 | C10 | C11 | C12 | 0.1° | 0.3° |
C9 | C10 | C11 | H10 | 180.0° | 179.7° |
C5 | C6 | H5 | H6 | 142.0° | 145.6° |
C8 | C13 | C12 | H12 | 180.0° | 180.0° |
C8 | C13 | C12 | C11 | 0.7° | 0.0° |
C8 | C13 | C12 | H11 | 179.3° | 180.0° |
C13 | C8 | C7 | H7 | 129.9° | 25.6° |
C13 | C8 | C9 | H8 | 178.6° | 179.8° |
S1 | C2 | N2 | C3 | 0.0° | 0.0° |
C2 | S1 | C4 | C3 | 0.3° | 0.0° |
C2 | S1 | C4 | H3 | 179.7° | 179.9° |
S1 | C2 | N1 | H1 | 130.9° | 0.1° |
N2 | C2 | S1 | C4 | 0.2° | 0.0° |
C2 | N2 | C3 | C4 | 0.2° | 0.0° |
C2 | N2 | C3 | H2 | 179.8° | 180.0° |
N2 | C2 | N1 | H1 | 49.6° | 179.7° |
C10 | C11 | C12 | C13 | 0.0° | 0.0° |
C10 | C11 | C12 | H10 | 180.0° | 179.9° |
C10 | C11 | C12 | H11 | 180.0° | 179.9° |
C11 | C10 | C9 | H8 | 179.2° | 179.7° |
S1 | C4 | C3 | N2 | 0.3° | 0.0° |
S1 | C4 | C3 | H3 | 180.0° | 179.9° |
S1 | C4 | C3 | H2 | 179.7° | 180.0° |
C13 | C12 | C11 | H11 | 180.0° | 179.9° |
C13 | C12 | C11 | H10 | 180.0° | 179.9° |
C12 | C11 | C10 | H9 | 180.0° | 180.0° |
C11 | C12 | C13 | H12 | 179.2° | 180.0° |
N2 | C3 | C4 | H2 | 180.0° | 180.0° |
N2 | C3 | C4 | H3 | 179.7° | 179.9° |
H2 | C3 | C4 | H3 | 0.3° | 0.1° |
H4 | C5 | C6 | H5 | 8.2° | 145.0° |
H4 | C5 | C6 | H6 | 146.5° | 0.0° |
H4 | C5 | C7 | H7 | 149.8° | 145.0° |
H9 | C10 | C11 | H10 | 0.0° | 0.1° |
H9 | C10 | C9 | H8 | 0.8° | 0.1° |
H10 | C11 | C12 | H11 | 0.0° | 0.0° |
H11 | C12 | C13 | H12 | 0.7° | 0.0° |
H5 | C6 | C7 | H7 | 147.9° | 0.1° |
H6 | C6 | C7 | H7 | 9.6° | 145.1° |