6HW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.48Å | 1.50Å | |
C8 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | N11 | sing | 1.40Å | 1.41Å | |
C10 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | N11 | sing | 1.39Å | 1.36Å | |
C12 | N13 | doub | 1.30Å | 1.31Å | Aromatic |
C12 | S16 | sing | 1.71Å | 1.74Å | Aromatic |
C14 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
C14 | N13 | sing | 1.32Å | 1.38Å | Aromatic |
C15 | S16 | sing | 1.76Å | 1.71Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.51Å | 1.51Å | |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | H23 | sing | 1.09Å | 1.10Å | |
C1 | H21 | sing | 1.09Å | 1.10Å | |
C1 | H22 | sing | 1.09Å | 1.10Å | |
C3 | H24 | sing | 1.08Å | 1.08Å | |
C5 | H26 | sing | 1.08Å | 1.08Å | |
C6 | H27 | sing | 1.08Å | 1.08Å | |
C14 | H30 | sing | 1.08Å | 1.08Å | |
C15 | H31 | sing | 1.08Å | 1.08Å | |
C4 | H25 | sing | 1.08Å | 1.08Å | |
C9 | H28 | sing | 1.08Å | 1.08Å | |
N11 | H29 | sing | 0.97Å | 1.00Å | |
C17 | H32 | sing | 1.08Å | 1.08Å | |
C18 | H33 | sing | 1.08Å | 1.08Å | |
C20 | H34 | sing | 1.09Å | 1.10Å | |
C20 | H35 | sing | 1.09Å | 1.10Å | |
C20 | H36 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 119.0° | 120.1° |
C1 | C2 | C7 | 121.8° | 120.0° |
C2 | C1 | H23 | 109.5° | 109.5° |
C2 | C1 | H21 | 109.5° | 109.5° |
C2 | C1 | H22 | 109.4° | 109.5° |
C3 | C2 | C7 | 119.2° | 119.9° |
C2 | C3 | C4 | 120.6° | 120.1° |
C2 | C3 | H24 | 119.7° | 119.9° |
C2 | C7 | C6 | 118.9° | 119.7° |
C2 | C7 | C8 | 122.8° | 120.1° |
C3 | C4 | C5 | 120.3° | 120.3° |
C4 | C3 | H24 | 119.7° | 120.0° |
C3 | C4 | H25 | 119.9° | 119.9° |
C6 | C5 | C4 | 120.3° | 120.1° |
C5 | C6 | C7 | 120.7° | 119.9° |
C6 | C5 | H26 | 119.9° | 119.9° |
C5 | C6 | H27 | 119.6° | 120.1° |
C4 | C5 | H26 | 119.8° | 120.0° |
C5 | C4 | H25 | 119.9° | 119.8° |
C6 | C7 | C8 | 118.2° | 120.1° |
C7 | C6 | H27 | 119.6° | 120.0° |
C7 | C8 | C19 | 125.2° | 120.1° |
C7 | C8 | C9 | 115.8° | 120.1° |
C19 | C8 | C9 | 119.1° | 119.9° |
C8 | C19 | C18 | 119.1° | 120.0° |
C8 | C19 | C20 | 121.5° | 120.0° |
C8 | C9 | C10 | 121.9° | 119.8° |
C8 | C9 | H28 | 119.0° | 120.1° |
C9 | C10 | N11 | 118.5° | 120.0° |
C9 | C10 | C17 | 118.9° | 120.0° |
C10 | C9 | H28 | 119.1° | 120.1° |
N11 | C10 | C17 | 122.6° | 120.0° |
C10 | N11 | C12 | 130.3° | 120.0° |
C10 | N11 | H29 | 114.9° | 120.0° |
C10 | C17 | C18 | 120.1° | 120.1° |
C10 | C17 | H32 | 119.9° | 119.9° |
N11 | C12 | N13 | 121.7° | 124.9° |
N11 | C12 | S16 | 123.6° | 125.0° |
C12 | N11 | H29 | 114.8° | 120.0° |
N13 | C12 | S16 | 114.7° | 110.1° |
C12 | N13 | C14 | 111.1° | 116.9° |
C12 | S16 | C15 | 87.8° | 90.4° |
C15 | C14 | N13 | 113.6° | 114.6° |
C14 | C15 | S16 | 112.8° | 108.1° |
C15 | C14 | H30 | 123.2° | 122.7° |
C14 | C15 | H31 | 123.6° | 125.9° |
N13 | C14 | H30 | 123.2° | 122.7° |
S16 | C15 | H31 | 123.7° | 126.0° |
C18 | C19 | C20 | 119.4° | 120.0° |
C19 | C18 | C17 | 120.9° | 120.2° |
C19 | C18 | H33 | 119.6° | 119.9° |
C19 | C20 | H34 | 109.5° | 109.4° |
C19 | C20 | H35 | 109.5° | 109.5° |
C19 | C20 | H36 | 109.5° | 109.5° |
C18 | C17 | H32 | 119.9° | 120.0° |
C17 | C18 | H33 | 119.5° | 119.9° |
H23 | C1 | H21 | 109.5° | 109.5° |
H23 | C1 | H22 | 109.5° | 109.5° |
H21 | C1 | H22 | 109.5° | 109.4° |
H34 | C20 | H35 | 109.4° | 109.5° |
H34 | C20 | H36 | 109.5° | 109.4° |
H35 | C20 | H36 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | C7 | 179.6° | 179.7° |
C1 | C2 | C3 | C4 | 179.8° | 180.0° |
C1 | C2 | C7 | C6 | 179.0° | 180.0° |
C1 | C2 | C7 | C8 | 2.1° | 0.0° |
C2 | C1 | H23 | H21 | 120.0° | 120.0° |
C2 | C1 | H23 | H22 | 120.0° | 120.0° |
C2 | C1 | H21 | H22 | 120.0° | 120.0° |
C1 | C2 | C3 | H24 | 0.2° | 0.0° |
C2 | C3 | C4 | H24 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.5° | 0.0° |
C3 | C2 | C7 | C6 | 0.5° | 0.2° |
C3 | C2 | C7 | C8 | 177.4° | 179.8° |
C3 | C2 | C1 | H23 | 90.2° | 84.3° |
C3 | C2 | C1 | H21 | 149.8° | 155.6° |
C3 | C2 | C1 | H22 | 29.8° | 35.7° |
C2 | C3 | C4 | H25 | 179.5° | 180.0° |
C7 | C2 | C3 | C4 | 0.6° | 0.2° |
C2 | C7 | C6 | C5 | 1.9° | 0.0° |
C2 | C7 | C6 | C8 | 177.0° | 180.0° |
C2 | C7 | C8 | C19 | 81.9° | 68.6° |
C2 | C7 | C8 | C9 | 98.9° | 111.7° |
C7 | C2 | C1 | H23 | 90.2° | 95.9° |
C7 | C2 | C1 | H21 | 29.8° | 24.1° |
C7 | C2 | C1 | H22 | 149.8° | 144.1° |
C7 | C2 | C3 | H24 | 179.4° | 179.7° |
C2 | C7 | C6 | H27 | 178.1° | 179.7° |
C3 | C4 | C5 | C6 | 0.8° | 0.3° |
C3 | C4 | C5 | H25 | 180.0° | 179.9° |
C3 | C4 | C5 | H26 | 179.2° | 180.0° |
C6 | C5 | C4 | H26 | 180.0° | 179.7° |
C5 | C6 | C7 | H27 | 180.0° | 179.7° |
C5 | C6 | C7 | C8 | 178.9° | 180.0° |
C6 | C5 | C4 | H25 | 179.2° | 179.8° |
C4 | C5 | C6 | C7 | 2.0° | 0.3° |
C5 | C4 | C3 | H24 | 179.5° | 180.0° |
C4 | C5 | C6 | H27 | 178.0° | 180.0° |
C6 | C7 | C8 | C19 | 101.2° | 111.4° |
C6 | C7 | C8 | C9 | 78.0° | 68.3° |
C7 | C6 | C5 | H26 | 178.0° | 180.0° |
C7 | C8 | C19 | C9 | 179.2° | 179.8° |
C7 | C8 | C9 | C10 | 179.1° | 180.0° |
C7 | C8 | C19 | C18 | 179.7° | 180.0° |
C7 | C8 | C19 | C20 | 0.3° | 0.0° |
C8 | C7 | C6 | H27 | 1.1° | 0.3° |
C7 | C8 | C9 | H28 | 1.0° | 0.0° |
C19 | C8 | C9 | C10 | 0.2° | 0.2° |
C8 | C19 | C18 | C20 | 179.5° | 180.0° |
C8 | C19 | C18 | C17 | 0.2° | 0.0° |
C19 | C8 | C9 | H28 | 179.8° | 179.7° |
C8 | C19 | C18 | H33 | 179.8° | 180.0° |
C8 | C19 | C20 | H34 | 89.7° | 94.0° |
C8 | C19 | C20 | H35 | 150.3° | 145.9° |
C8 | C19 | C20 | H36 | 30.3° | 25.9° |
C8 | C9 | C10 | H28 | 180.0° | 180.0° |
C8 | C9 | C10 | N11 | 178.2° | 180.0° |
C8 | C9 | C10 | C17 | 1.2° | 0.1° |
C9 | C8 | C19 | C18 | 0.5° | 0.3° |
C9 | C8 | C19 | C20 | 178.9° | 179.7° |
C9 | C10 | N11 | C17 | 176.8° | 179.9° |
C9 | C10 | N11 | C12 | 44.6° | 36.6° |
C9 | C10 | C17 | C18 | 1.5° | 0.3° |
C9 | C10 | N11 | H29 | 135.3° | 143.3° |
C9 | C10 | C17 | H32 | 178.5° | 180.0° |
C10 | N11 | C12 | H29 | 180.0° | 180.0° |
C10 | N11 | C12 | N13 | 166.8° | 173.6° |
C10 | N11 | C12 | S16 | 13.2° | 6.1° |
N11 | C10 | C17 | C18 | 178.3° | 179.7° |
N11 | C10 | C9 | H28 | 1.8° | 0.0° |
N11 | C10 | C17 | H32 | 1.7° | 0.1° |
C17 | C10 | N11 | C12 | 138.5° | 143.3° |
C10 | C17 | C18 | C19 | 0.8° | 0.3° |
C10 | C17 | C18 | H32 | 180.0° | 179.7° |
C17 | C10 | C9 | H28 | 178.8° | 180.0° |
C17 | C10 | N11 | H29 | 41.5° | 36.7° |
C10 | C17 | C18 | H33 | 179.2° | 179.7° |
N11 | C12 | N13 | S16 | 180.0° | 179.8° |
N11 | C12 | N13 | C14 | 179.8° | 180.0° |
N11 | C12 | S16 | C15 | 179.8° | 180.0° |
C12 | N13 | C14 | C15 | 0.1° | 0.0° |
N13 | C12 | S16 | C15 | 0.1° | 0.3° |
C12 | N13 | C14 | H30 | 179.9° | 179.7° |
N13 | C12 | N11 | H29 | 13.2° | 6.3° |
C12 | S16 | C15 | C14 | 0.1° | 0.3° |
S16 | C12 | N13 | C14 | 0.2° | 0.2° |
C12 | S16 | C15 | H31 | 180.0° | 179.9° |
S16 | C12 | N11 | H29 | 166.8° | 173.9° |
C15 | C14 | N13 | H30 | 180.0° | 179.8° |
C14 | C15 | S16 | H31 | 180.0° | 179.8° |
N13 | C14 | C15 | S16 | 0.0° | 0.2° |
N13 | C14 | C15 | H31 | 180.0° | 180.0° |
S16 | C15 | C14 | H30 | 180.0° | 179.9° |
C19 | C18 | C17 | H33 | 180.0° | 180.0° |
C19 | C18 | C17 | H32 | 179.2° | 180.0° |
C18 | C19 | C20 | H34 | 89.7° | 85.9° |
C18 | C19 | C20 | H35 | 30.3° | 34.1° |
C18 | C19 | C20 | H36 | 150.3° | 154.1° |
C20 | C19 | C18 | C17 | 179.2° | 180.0° |
C20 | C19 | C18 | H33 | 0.8° | 0.0° |
C19 | C20 | H34 | H35 | 120.0° | 120.1° |
C19 | C20 | H34 | H36 | 120.0° | 120.0° |
C19 | C20 | H35 | H36 | 120.0° | 120.0° |
H23 | C1 | H21 | H22 | 120.0° | 120.0° |
H24 | C3 | C4 | H25 | 0.5° | 0.1° |
H26 | C5 | C6 | H27 | 2.0° | 0.3° |
H26 | C5 | C4 | H25 | 0.8° | 0.1° |
H30 | C14 | C15 | H31 | 0.1° | 0.2° |
H32 | C17 | C18 | H33 | 0.8° | 0.0° |
H34 | C20 | H35 | H36 | 120.0° | 120.0° |