O40
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
C1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
O11 | C2 | sing | 1.36Å | 1.39Å | |
C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C12 | C3 | sing | 1.51Å | 1.53Å | |
C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
C4 | O7 | sing | 1.35Å | 1.40Å | Aromatic |
C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
C5 | C9 | sing | 1.46Å | 1.48Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
O7 | N8 | sing | 1.41Å | 1.44Å | Aromatic |
C9 | N8 | doub | 1.30Å | 1.29Å | Aromatic |
C9 | C14 | sing | 1.51Å | 1.50Å | |
C13 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C42 | sing | 1.39Å | 1.41Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C15 | O11 | sing | 1.43Å | 1.44Å | |
C17 | C12 | sing | 1.53Å | 1.56Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C13 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
F40 | C14 | sing | 1.40Å | 1.37Å | |
C14 | F38 | sing | 1.40Å | 1.38Å | |
C14 | F39 | sing | 1.40Å | 1.36Å | |
C26 | C15 | sing | 1.53Å | 1.54Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
C32 | C16 | sing | 1.47Å | 1.52Å | |
C16 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
C20 | C17 | sing | 1.53Å | 1.55Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C42 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C20 | H20B | sing | 1.09Å | 1.10Å | |
C23 | N21 | sing | 1.35Å | 1.37Å | |
N21 | C22 | sing | 1.46Å | 1.46Å | |
N21 | C29 | sing | 1.47Å | 1.48Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C22 | H22B | sing | 1.09Å | 1.10Å | |
N24 | C23 | sing | 1.35Å | 1.32Å | |
O33 | C23 | doub | 1.22Å | 1.21Å | |
C42 | N24 | sing | 1.39Å | 1.37Å | |
N24 | HN24 | sing | 0.97Å | 1.00Å | |
C26 | C29 | sing | 1.53Å | 1.55Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C29 | H29 | sing | 1.09Å | 1.10Å | |
C29 | H29A | sing | 1.09Å | 1.10Å | |
O30 | C32 | doub | 1.22Å | 1.35Å | |
C32 | O34 | sing | 1.35Å | 1.23Å | |
O34 | HO34 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.9° | 120.4° |
C2 | C1 | H1 | 119.6° | 119.8° |
C1 | C2 | O11 | 120.0° | 119.8° |
C1 | C2 | C3 | 121.7° | 120.5° |
C6 | C1 | H1 | 119.5° | 119.7° |
C1 | C6 | C5 | 116.1° | 119.9° |
C1 | C6 | H6 | 121.9° | 120.1° |
O11 | C2 | C3 | 118.3° | 119.7° |
C2 | O11 | C15 | 121.6° | 117.0° |
C2 | C3 | C12 | 122.8° | 120.1° |
C2 | C3 | C4 | 116.7° | 119.8° |
C12 | C3 | C4 | 120.5° | 120.1° |
C3 | C12 | C17 | 111.4° | 109.5° |
C3 | C12 | H12 | 108.8° | 109.5° |
C3 | C12 | H12A | 108.8° | 109.4° |
C3 | C4 | C5 | 119.7° | 119.5° |
C3 | C4 | O7 | 126.6° | 133.4° |
C5 | C4 | O7 | 113.7° | 107.1° |
C4 | C5 | C6 | 124.9° | 119.9° |
C4 | C5 | C9 | 99.9° | 106.4° |
C4 | O7 | N8 | 105.0° | 109.3° |
C6 | C5 | C9 | 135.2° | 133.7° |
C5 | C6 | H6 | 122.0° | 120.0° |
C5 | C9 | N8 | 114.1° | 107.5° |
C5 | C9 | C14 | 119.2° | 126.3° |
O7 | N8 | C9 | 107.4° | 109.7° |
N8 | C9 | C14 | 126.7° | 126.3° |
C9 | C14 | F40 | 114.2° | 109.5° |
C9 | C14 | F38 | 107.8° | 109.5° |
C9 | C14 | F39 | 104.3° | 109.4° |
C13 | C10 | C42 | 120.8° | 120.1° |
C13 | C10 | H10 | 119.6° | 119.9° |
C10 | C13 | C16 | 120.6° | 119.9° |
C10 | C13 | H13 | 119.7° | 120.0° |
C42 | C10 | H10 | 119.6° | 119.9° |
C10 | C42 | C19 | 117.7° | 120.1° |
C10 | C42 | N24 | 121.8° | 120.0° |
O11 | C15 | C26 | 105.8° | 109.5° |
O11 | C15 | H15 | 110.7° | 109.5° |
O11 | C15 | H15A | 110.7° | 109.5° |
C17 | C12 | H12 | 108.9° | 109.5° |
C17 | C12 | H12A | 108.8° | 109.5° |
C12 | C17 | C20 | 113.0° | 109.5° |
C12 | C17 | H17 | 108.3° | 109.5° |
C12 | C17 | H17A | 108.3° | 109.4° |
H12 | C12 | H12A | 110.1° | 109.5° |
C16 | C13 | H13 | 119.7° | 120.0° |
C13 | C16 | C32 | 120.3° | 120.1° |
C13 | C16 | C18 | 119.0° | 119.8° |
F40 | C14 | F38 | 112.6° | 109.5° |
F40 | C14 | F39 | 106.3° | 109.5° |
F38 | C14 | F39 | 111.5° | 109.5° |
C26 | C15 | H15 | 110.7° | 109.5° |
C26 | C15 | H15A | 110.7° | 109.5° |
C15 | C26 | C29 | 110.6° | 109.5° |
C15 | C26 | H26 | 109.1° | 109.4° |
C15 | C26 | H26A | 109.1° | 109.5° |
H15 | C15 | H15A | 108.2° | 109.5° |
C32 | C16 | C18 | 120.7° | 120.1° |
C16 | C32 | O30 | 118.2° | 120.0° |
C16 | C32 | O34 | 119.6° | 120.0° |
C16 | C18 | C19 | 120.2° | 119.9° |
C16 | C18 | H18 | 119.9° | 120.1° |
C20 | C17 | H17 | 108.3° | 109.5° |
C20 | C17 | H17A | 108.3° | 109.4° |
C17 | C20 | H20 | 109.5° | 109.5° |
C17 | C20 | H20A | 109.5° | 109.4° |
C17 | C20 | H20B | 109.5° | 109.4° |
H17 | C17 | H17A | 110.6° | 109.5° |
C19 | C18 | H18 | 119.9° | 120.0° |
C18 | C19 | C42 | 121.6° | 120.0° |
C18 | C19 | H19 | 119.2° | 120.0° |
C42 | C19 | H19 | 119.2° | 120.0° |
C19 | C42 | N24 | 120.5° | 119.9° |
H20 | C20 | H20A | 109.4° | 109.5° |
H20 | C20 | H20B | 109.4° | 109.5° |
H20A | C20 | H20B | 109.5° | 109.5° |
C23 | N21 | C22 | 120.0° | 120.0° |
C23 | N21 | C29 | 120.8° | 120.0° |
N21 | C23 | N24 | 123.5° | 120.0° |
N21 | C23 | O33 | 118.5° | 120.0° |
C22 | N21 | C29 | 119.1° | 120.0° |
N21 | C22 | H22 | 109.5° | 109.4° |
N21 | C22 | H22A | 109.5° | 109.4° |
N21 | C22 | H22B | 109.5° | 109.4° |
N21 | C29 | C26 | 112.5° | 109.5° |
N21 | C29 | H29 | 108.5° | 109.5° |
N21 | C29 | H29A | 108.5° | 109.5° |
H22 | C22 | H22A | 109.4° | 109.5° |
H22 | C22 | H22B | 109.4° | 109.5° |
H22A | C22 | H22B | 109.5° | 109.5° |
N24 | C23 | O33 | 118.0° | 120.0° |
C23 | N24 | C42 | 127.8° | 120.0° |
C23 | N24 | HN24 | 116.1° | 120.0° |
C42 | N24 | HN24 | 116.1° | 120.0° |
C29 | C26 | H26 | 109.1° | 109.5° |
C29 | C26 | H26A | 109.1° | 109.5° |
C26 | C29 | H29 | 108.5° | 109.5° |
C26 | C29 | H29A | 108.4° | 109.4° |
H26 | C26 | H26A | 109.8° | 109.5° |
H29 | C29 | H29A | 110.4° | 109.5° |
O30 | C32 | O34 | 122.2° | 120.0° |
C32 | O34 | HO34 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 179.8° |
C1 | C2 | O11 | C3 | 179.6° | 180.0° |
C1 | C2 | C3 | C12 | 179.7° | 180.0° |
C1 | C2 | C3 | C4 | 0.3° | 0.0° |
C2 | C1 | C6 | C5 | 0.4° | 0.0° |
C2 | C1 | C6 | H6 | 179.6° | 179.8° |
C1 | C2 | O11 | C15 | 8.2° | 0.0° |
C6 | C1 | C2 | O11 | 179.9° | 180.0° |
C6 | C1 | C2 | C3 | 0.5° | 0.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.0° |
C1 | C6 | C5 | H6 | 180.0° | 179.7° |
C1 | C6 | C5 | C9 | 179.3° | 180.0° |
H1 | C1 | C2 | O11 | 0.1° | 0.2° |
H1 | C1 | C2 | C3 | 179.5° | 179.8° |
H1 | C1 | C6 | C5 | 179.6° | 179.8° |
H1 | C1 | C6 | H6 | 0.4° | 0.0° |
O11 | C2 | C3 | C12 | 0.1° | 0.0° |
O11 | C2 | C3 | C4 | 179.9° | 180.0° |
C2 | O11 | C15 | C26 | 178.7° | 180.0° |
C2 | O11 | C15 | H15 | 61.3° | 60.0° |
C2 | O11 | C15 | H15A | 58.7° | 60.0° |
C2 | C3 | C12 | C4 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.0° | 0.1° |
C2 | C3 | C4 | O7 | 179.6° | 180.0° |
C3 | C2 | O11 | C15 | 171.4° | 180.0° |
C2 | C3 | C12 | C17 | 94.6° | 90.0° |
C2 | C3 | C12 | H12 | 145.4° | 150.0° |
C2 | C3 | C12 | H12A | 25.4° | 30.0° |
C12 | C3 | C4 | C5 | 180.0° | 180.0° |
C12 | C3 | C4 | O7 | 0.4° | 0.1° |
C3 | C12 | C17 | H12 | 120.0° | 120.1° |
C3 | C12 | C17 | H12A | 120.0° | 119.9° |
C3 | C12 | H12 | H12A | 119.2° | 120.0° |
C3 | C12 | C17 | C20 | 63.5° | 180.0° |
C3 | C12 | C17 | H17 | 56.5° | 60.0° |
C3 | C12 | C17 | H17A | 176.5° | 60.1° |
C3 | C4 | C5 | O7 | 179.7° | 180.0° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C3 | C4 | C5 | C9 | 179.6° | 180.0° |
C3 | C4 | O7 | N8 | 179.5° | 180.0° |
C4 | C3 | C12 | C17 | 85.4° | 90.1° |
C4 | C3 | C12 | H12 | 34.6° | 30.0° |
C4 | C3 | C12 | H12A | 154.6° | 150.0° |
C4 | C5 | C6 | C9 | 179.5° | 180.0° |
C4 | C5 | C6 | H6 | 179.8° | 179.8° |
C5 | C4 | O7 | N8 | 0.1° | 0.1° |
C4 | C5 | C9 | N8 | 1.4° | 0.0° |
C4 | C5 | C9 | C14 | 178.2° | 180.0° |
O7 | C4 | C5 | C6 | 179.7° | 180.0° |
O7 | C4 | C5 | C9 | 0.7° | 0.0° |
C4 | O7 | N8 | C9 | 1.0° | 0.1° |
C6 | C5 | C9 | N8 | 179.1° | 180.0° |
C6 | C5 | C9 | C14 | 2.3° | 0.0° |
C9 | C5 | C6 | H6 | 0.7° | 0.3° |
C5 | C9 | N8 | O7 | 1.5° | 0.0° |
C5 | C9 | N8 | C14 | 176.5° | 180.0° |
C5 | C9 | C14 | F40 | 56.3° | 30.0° |
C5 | C9 | C14 | F38 | 177.9° | 90.0° |
C5 | C9 | C14 | F39 | 59.3° | 150.0° |
O7 | N8 | C9 | C14 | 178.0° | 180.0° |
N8 | C9 | C14 | F40 | 127.4° | 150.0° |
N8 | C9 | C14 | F38 | 1.5° | 89.9° |
N8 | C9 | C14 | F39 | 117.1° | 30.0° |
C9 | C14 | F40 | F38 | 123.3° | 120.0° |
C9 | C14 | F40 | F39 | 114.4° | 120.0° |
C9 | C14 | F38 | F39 | 113.8° | 120.0° |
C13 | C10 | C42 | H10 | 180.0° | 179.7° |
C10 | C13 | C16 | H13 | 180.0° | 180.0° |
C10 | C13 | C16 | C32 | 179.5° | 180.0° |
C10 | C13 | C16 | C18 | 0.4° | 0.0° |
C13 | C10 | C42 | C19 | 0.4° | 0.0° |
C13 | C10 | C42 | N24 | 179.4° | 179.8° |
C42 | C10 | C13 | C16 | 0.3° | 0.0° |
C42 | C10 | C13 | H13 | 179.7° | 180.0° |
C10 | C42 | C19 | C18 | 0.1° | 0.0° |
C10 | C42 | C19 | N24 | 179.0° | 179.8° |
C10 | C42 | C19 | H19 | 179.9° | 180.0° |
C10 | C42 | N24 | C23 | 33.8° | 146.5° |
C10 | C42 | N24 | HN24 | 146.2° | 33.5° |
H10 | C10 | C13 | C16 | 179.7° | 179.7° |
H10 | C10 | C13 | H13 | 0.3° | 0.3° |
H10 | C10 | C42 | C19 | 179.6° | 179.7° |
H10 | C10 | C42 | N24 | 0.6° | 0.1° |
O11 | C15 | C26 | H15 | 120.0° | 120.0° |
O11 | C15 | C26 | H15A | 120.0° | 120.0° |
O11 | C15 | H15 | H15A | 121.5° | 120.0° |
O11 | C15 | C26 | C29 | 66.0° | 180.0° |
O11 | C15 | C26 | H26 | 174.0° | 60.0° |
O11 | C15 | C26 | H26A | 54.0° | 60.0° |
C17 | C12 | H12 | H12A | 119.2° | 120.0° |
C12 | C17 | C20 | H17 | 120.0° | 120.1° |
C12 | C17 | C20 | H17A | 120.0° | 120.0° |
C12 | C17 | H17 | H17A | 118.6° | 120.0° |
C12 | C17 | C20 | H20 | 180.0° | 180.0° |
C12 | C17 | C20 | H20A | 60.0° | 60.0° |
C12 | C17 | C20 | H20B | 60.0° | 60.0° |
H12 | C12 | C17 | C20 | 176.5° | 60.0° |
H12 | C12 | C17 | H17 | 63.5° | 180.0° |
H12 | C12 | C17 | H17A | 56.5° | 60.0° |
H12A | C12 | C17 | C20 | 56.5° | 60.0° |
H12A | C12 | C17 | H17 | 176.5° | 60.0° |
H12A | C12 | C17 | H17A | 63.5° | 180.0° |
C13 | C16 | C32 | C18 | 179.1° | 180.0° |
C13 | C16 | C18 | C19 | 0.9° | 0.0° |
C13 | C16 | C18 | H18 | 179.1° | 180.0° |
C13 | C16 | C32 | O30 | 7.6° | 0.0° |
C13 | C16 | C32 | O34 | 171.5° | 180.0° |
H13 | C13 | C16 | C32 | 0.5° | 0.0° |
H13 | C13 | C16 | C18 | 179.6° | 180.0° |
F40 | C14 | F38 | F39 | 119.3° | 120.0° |
C26 | C15 | H15 | H15A | 121.5° | 120.0° |
C15 | C26 | C29 | N21 | 178.9° | 180.0° |
C15 | C26 | C29 | H26 | 120.0° | 120.0° |
C15 | C26 | C29 | H26A | 120.0° | 120.0° |
C15 | C26 | H26 | H26A | 119.5° | 120.0° |
C15 | C26 | C29 | H29 | 61.1° | 60.0° |
C15 | C26 | C29 | H29A | 58.9° | 60.0° |
H15 | C15 | C26 | C29 | 54.0° | 60.0° |
H15 | C15 | C26 | H26 | 66.0° | 180.0° |
H15 | C15 | C26 | H26A | 174.0° | 60.0° |
H15A | C15 | C26 | C29 | 174.0° | 60.0° |
H15A | C15 | C26 | H26 | 54.0° | 60.0° |
H15A | C15 | C26 | H26A | 66.0° | NaN° |
C32 | C16 | C18 | C19 | 180.0° | 180.0° |
C32 | C16 | C18 | H18 | 0.0° | 0.0° |
C16 | C32 | O30 | O34 | 179.1° | 180.0° |
C16 | C32 | O34 | HO34 | 179.2° | 180.0° |
C16 | C18 | C19 | H18 | 180.0° | 180.0° |
C16 | C18 | C19 | C42 | 0.8° | 0.0° |
C16 | C18 | C19 | H19 | 179.2° | 180.0° |
C18 | C16 | C32 | O30 | 173.2° | 180.0° |
C18 | C16 | C32 | O34 | 7.6° | 0.0° |
C20 | C17 | H17 | H17A | 118.6° | 120.0° |
C17 | C20 | H20 | H20A | 120.0° | 120.0° |
C17 | C20 | H20 | H20B | 120.0° | 120.0° |
C17 | C20 | H20A | H20B | 120.0° | 119.9° |
H17 | C17 | C20 | H20 | 60.0° | 59.9° |
H17 | C17 | C20 | H20A | 180.0° | 180.0° |
H17 | C17 | C20 | H20B | 60.0° | 60.0° |
H17A | C17 | C20 | H20 | 60.0° | 60.0° |
H17A | C17 | C20 | H20A | 60.0° | 60.0° |
H17A | C17 | C20 | H20B | 180.0° | 180.0° |
C18 | C19 | C42 | H19 | 180.0° | 180.0° |
C18 | C19 | C42 | N24 | 178.9° | 179.8° |
H18 | C18 | C19 | C42 | 179.2° | 180.0° |
H18 | C18 | C19 | H19 | 0.8° | 0.0° |
C19 | C42 | N24 | C23 | 147.3° | 33.7° |
C19 | C42 | N24 | HN24 | 32.7° | 146.3° |
H19 | C19 | C42 | N24 | 1.1° | 0.2° |
H20 | C20 | H20A | H20B | 120.0° | 120.1° |
C23 | N21 | C22 | C29 | 178.1° | 180.0° |
C23 | N21 | C22 | H22 | 180.0° | 90.0° |
C23 | N21 | C22 | H22A | 60.0° | 30.0° |
C23 | N21 | C22 | H22B | 60.0° | 150.0° |
N21 | C23 | N24 | O33 | 179.6° | 180.0° |
N21 | C23 | N24 | C42 | 177.3° | 174.7° |
N21 | C23 | N24 | HN24 | 2.7° | 5.3° |
C23 | N21 | C29 | C26 | 78.8° | 90.0° |
C23 | N21 | C29 | H29 | 41.2° | 30.0° |
C23 | N21 | C29 | H29A | 161.2° | 150.0° |
N21 | C22 | H22 | H22A | 120.0° | 120.0° |
N21 | C22 | H22 | H22B | 120.0° | 119.9° |
N21 | C22 | H22A | H22B | 120.0° | 119.9° |
C22 | N21 | C23 | N24 | 0.3° | 0.0° |
C22 | N21 | C23 | O33 | 179.9° | 180.0° |
C22 | N21 | C29 | C26 | 103.2° | 90.0° |
C22 | N21 | C29 | H29 | 136.8° | 150.0° |
C22 | N21 | C29 | H29A | 16.8° | 30.0° |
C29 | N21 | C22 | H22 | 1.9° | 90.0° |
C29 | N21 | C22 | H22A | 118.1° | 150.0° |
C29 | N21 | C22 | H22B | 121.9° | 30.0° |
C29 | N21 | C23 | N24 | 178.4° | 180.0° |
C29 | N21 | C23 | O33 | 2.0° | 0.1° |
N21 | C29 | C26 | H29 | 120.0° | 120.0° |
N21 | C29 | C26 | H29A | 120.0° | 120.0° |
N21 | C29 | C26 | H26 | 61.1° | 60.0° |
N21 | C29 | C26 | H26A | 58.9° | 60.0° |
N21 | C29 | H29 | H29A | 118.8° | 120.0° |
H22 | C22 | H22A | H22B | 120.0° | 120.1° |
C23 | N24 | C42 | HN24 | 180.0° | 180.0° |
O33 | C23 | N24 | C42 | 2.3° | 5.3° |
O33 | C23 | N24 | HN24 | 177.7° | 174.7° |
C29 | C26 | H26 | H26A | 119.5° | 120.0° |
C26 | C29 | H29 | H29A | 118.7° | 120.0° |
H26 | C26 | C29 | H29 | 58.9° | 60.0° |
H26 | C26 | C29 | H29A | 178.9° | 180.0° |
H26A | C26 | C29 | H29 | 178.9° | 180.0° |
H26A | C26 | C29 | H29A | 61.1° | 60.0° |
O30 | C32 | O34 | HO34 | 0.0° | 0.1° |