7FV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C31 | C30 | doub | 1.36Å | 1.40Å | Aromatic |
C31 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
C24 | C26 | doub | 1.41Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.36Å | 1.40Å | Aromatic |
C32 | C25 | sing | 1.51Å | 1.53Å | |
C30 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.42Å | 1.41Å | Aromatic |
C25 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
C29 | C28 | doub | 1.36Å | 1.40Å | Aromatic |
C27 | C28 | sing | 1.41Å | 1.40Å | Aromatic |
C27 | N23 | doub | 1.34Å | 1.35Å | Aromatic |
C22 | N23 | sing | 1.32Å | 1.36Å | Aromatic |
C22 | C19 | sing | 1.48Å | 1.38Å | |
C14 | C17 | sing | 1.51Å | 1.51Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.53Å | 1.55Å | |
C6 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | N11 | sing | 1.40Å | 1.38Å | |
C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
O7 | C1 | sing | 1.36Å | 1.35Å | |
N11 | C12 | sing | 1.47Å | 1.50Å | |
N11 | C9 | sing | 1.35Å | 1.35Å | |
C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C15 | sing | 1.53Å | 1.51Å | |
C4 | C9 | sing | 1.47Å | 1.53Å | |
C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
C9 | O10 | doub | 1.22Å | 1.22Å | |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | O8 | sing | 1.36Å | 1.35Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
O7 | H4 | sing | 0.97Å | 0.95Å | |
O8 | H5 | sing | 0.97Å | 0.95Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C20 | H15 | sing | 1.08Å | 1.08Å | |
C21 | H16 | sing | 1.08Å | 1.08Å | |
C24 | H17 | sing | 1.08Å | 1.08Å | |
C28 | H18 | sing | 1.08Å | 1.08Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
C30 | H20 | sing | 1.08Å | 1.08Å | |
C31 | H21 | sing | 1.08Å | 1.08Å | |
C32 | H22 | sing | 1.09Å | 1.10Å | |
C32 | H23 | sing | 1.09Å | 1.10Å | |
C32 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C30 | C31 | C26 | 119.3° | 119.7° |
C31 | C30 | C29 | 120.6° | 120.9° |
C31 | C30 | H20 | 119.7° | 119.6° |
C30 | C31 | H21 | 120.3° | 120.2° |
C31 | C26 | C24 | 120.3° | 121.2° |
C31 | C26 | C27 | 119.7° | 119.6° |
C26 | C31 | H21 | 120.3° | 120.2° |
C26 | C24 | C25 | 119.0° | 118.3° |
C24 | C26 | C27 | 119.9° | 119.2° |
C26 | C24 | H17 | 120.5° | 120.9° |
C24 | C25 | C32 | 117.7° | 120.1° |
C24 | C25 | C22 | 118.8° | 119.8° |
C25 | C24 | H17 | 120.5° | 120.8° |
C32 | C25 | C22 | 123.4° | 120.1° |
C25 | C32 | H22 | 109.5° | 109.5° |
C25 | C32 | H23 | 109.5° | 109.5° |
C25 | C32 | H24 | 109.5° | 109.4° |
C30 | C29 | C28 | 120.7° | 121.0° |
C30 | C29 | H19 | 119.6° | 119.5° |
C29 | C30 | H20 | 119.7° | 119.6° |
C26 | C27 | C28 | 120.9° | 119.1° |
C26 | C27 | N23 | 120.0° | 119.9° |
C25 | C22 | N23 | 120.8° | 121.5° |
C25 | C22 | C19 | 126.2° | 119.2° |
C29 | C28 | C27 | 118.8° | 119.8° |
C29 | C28 | H18 | 120.6° | 120.1° |
C28 | C29 | H19 | 119.6° | 119.5° |
C28 | C27 | N23 | 119.1° | 121.0° |
C27 | C28 | H18 | 120.6° | 120.2° |
C27 | N23 | C22 | 121.4° | 121.2° |
N23 | C22 | C19 | 113.0° | 119.3° |
C22 | C19 | C18 | 118.3° | 120.0° |
C22 | C19 | C20 | 121.6° | 120.0° |
C17 | C14 | C13 | 104.9° | 110.5° |
C14 | C17 | C18 | 120.6° | 118.8° |
C14 | C17 | C16 | 120.4° | 121.5° |
C17 | C14 | H9 | 110.6° | 109.3° |
C17 | C14 | H10 | 110.6° | 109.3° |
C14 | C13 | C12 | 113.2° | 108.8° |
C14 | C13 | H7 | 108.5° | 109.6° |
C14 | C13 | H8 | 108.5° | 109.7° |
C13 | C14 | H9 | 110.6° | 109.0° |
C13 | C14 | H10 | 110.6° | 109.5° |
C19 | C18 | C17 | 120.8° | 120.2° |
C18 | C19 | C20 | 120.0° | 119.9° |
C19 | C18 | H14 | 119.6° | 119.9° |
C18 | C17 | C16 | 119.0° | 119.7° |
C17 | C18 | H14 | 119.6° | 119.9° |
C19 | C20 | C21 | 119.6° | 119.7° |
C19 | C20 | H15 | 120.2° | 120.2° |
C17 | C16 | N11 | 118.6° | 120.9° |
C17 | C16 | C21 | 120.3° | 120.1° |
C13 | C12 | N11 | 114.2° | 107.8° |
C13 | C12 | C15 | 110.0° | 109.8° |
C13 | C12 | H6 | 105.8° | 109.9° |
C12 | C13 | H7 | 108.5° | 109.6° |
C12 | C13 | H8 | 108.5° | 109.6° |
C5 | C6 | C1 | 118.9° | 120.4° |
C6 | C5 | C4 | 120.5° | 120.1° |
C6 | C5 | H2 | 119.7° | 120.0° |
C5 | C6 | H3 | 120.5° | 119.8° |
C6 | C1 | O7 | 119.4° | 119.9° |
C6 | C1 | C2 | 121.0° | 120.2° |
C1 | C6 | H3 | 120.6° | 119.8° |
C5 | C4 | C9 | 118.9° | 120.1° |
C5 | C4 | C3 | 119.5° | 119.7° |
C4 | C5 | H2 | 119.7° | 120.0° |
C20 | C21 | C16 | 120.1° | 120.3° |
C21 | C20 | H15 | 120.2° | 120.1° |
C20 | C21 | H16 | 119.9° | 119.8° |
N11 | C16 | C21 | 121.0° | 119.0° |
C16 | N11 | C12 | 115.8° | 118.9° |
C16 | N11 | C9 | 121.2° | 120.5° |
C16 | C21 | H16 | 120.0° | 119.9° |
O7 | C1 | C2 | 119.6° | 119.9° |
C1 | O7 | H4 | 109.5° | 113.9° |
C12 | N11 | C9 | 123.0° | 120.6° |
N11 | C12 | C15 | 113.4° | 109.8° |
N11 | C12 | H6 | 106.4° | 109.8° |
N11 | C9 | C4 | 123.4° | 120.0° |
N11 | C9 | O10 | 120.5° | 120.0° |
C1 | C2 | C3 | 119.5° | 119.9° |
C1 | C2 | H1 | 120.2° | 120.0° |
C15 | C12 | H6 | 106.3° | 109.8° |
C12 | C15 | H11 | 109.5° | 109.4° |
C12 | C15 | H12 | 109.4° | 109.5° |
C12 | C15 | H13 | 109.5° | 109.4° |
C9 | C4 | C3 | 121.6° | 120.1° |
C4 | C9 | O10 | 116.1° | 120.0° |
C4 | C3 | C2 | 120.5° | 119.6° |
C4 | C3 | O8 | 119.5° | 120.2° |
C2 | C3 | O8 | 120.0° | 120.2° |
C3 | C2 | H1 | 120.2° | 120.1° |
C3 | O8 | H5 | 109.5° | 114.0° |
H7 | C13 | H8 | 109.5° | 109.6° |
H9 | C14 | H10 | 109.5° | 109.2° |
H11 | C15 | H12 | 109.5° | 109.5° |
H11 | C15 | H13 | 109.5° | 109.5° |
H12 | C15 | H13 | 109.5° | 109.5° |
H22 | C32 | H23 | 109.5° | 109.5° |
H22 | C32 | H24 | 109.4° | 109.5° |
H23 | C32 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C30 | C31 | C26 | H21 | 180.0° | 180.0° |
C30 | C31 | C26 | C24 | 179.8° | 180.0° |
C31 | C30 | C29 | H20 | 180.0° | 180.0° |
C30 | C31 | C26 | C27 | 0.4° | 0.0° |
C31 | C30 | C29 | C28 | 0.0° | 0.0° |
C31 | C30 | C29 | H19 | 180.0° | 179.9° |
C31 | C26 | C24 | C27 | 179.8° | 180.0° |
C31 | C26 | C24 | C25 | 179.5° | 179.3° |
C26 | C31 | C30 | C29 | 0.2° | 0.0° |
C31 | C26 | C27 | C28 | 0.4° | 0.0° |
C31 | C26 | C27 | N23 | 179.6° | 179.5° |
C31 | C26 | C24 | H17 | 0.6° | 0.0° |
C26 | C31 | C30 | H20 | 179.8° | 180.0° |
C26 | C24 | C25 | H17 | 180.0° | 179.3° |
C26 | C24 | C25 | C32 | 179.6° | 179.5° |
C26 | C24 | C25 | C22 | 0.3° | 0.5° |
C24 | C26 | C27 | C28 | 179.8° | 180.0° |
C24 | C26 | C27 | N23 | 0.2° | 0.5° |
C24 | C26 | C31 | H21 | 0.2° | 0.0° |
C24 | C25 | C32 | C22 | 179.9° | 179.9° |
C25 | C24 | C26 | C27 | 0.3° | 0.7° |
C24 | C25 | C22 | N23 | 0.1° | 0.0° |
C24 | C25 | C22 | C19 | 179.0° | 179.7° |
C24 | C25 | C32 | H22 | 90.0° | 94.5° |
C24 | C25 | C32 | H23 | 150.0° | 145.4° |
C24 | C25 | C32 | H24 | 29.9° | 25.5° |
C32 | C25 | C22 | N23 | 179.7° | 179.9° |
C32 | C25 | C22 | C19 | 0.9° | 0.2° |
C32 | C25 | C24 | H17 | 0.4° | 0.3° |
C25 | C32 | H22 | H23 | 120.0° | 120.0° |
C25 | C32 | H22 | H24 | 120.0° | 120.0° |
C25 | C32 | H23 | H24 | 120.0° | 119.9° |
C30 | C29 | C28 | H19 | 180.0° | 179.9° |
C30 | C29 | C28 | C27 | 0.1° | 0.1° |
C30 | C29 | C28 | H18 | 179.9° | 180.0° |
C29 | C30 | C31 | H21 | 179.8° | 180.0° |
C26 | C27 | C28 | C29 | 0.2° | 0.1° |
C26 | C27 | C28 | N23 | 180.0° | 179.6° |
C26 | C27 | N23 | C22 | 0.1° | 0.1° |
C27 | C26 | C24 | H17 | 179.7° | 180.0° |
C26 | C27 | C28 | H18 | 179.9° | 180.0° |
C27 | C26 | C31 | H21 | 179.5° | 180.0° |
C25 | C22 | N23 | C27 | 0.0° | 0.3° |
C25 | C22 | N23 | C19 | 179.0° | 179.7° |
C25 | C22 | C19 | C18 | 100.1° | 44.6° |
C25 | C22 | C19 | C20 | 83.9° | 135.5° |
C22 | C25 | C24 | H17 | 179.7° | 179.8° |
C22 | C25 | C32 | H22 | 90.1° | 85.4° |
C22 | C25 | C32 | H23 | 29.9° | 34.6° |
C22 | C25 | C32 | H24 | 149.9° | 154.6° |
C29 | C28 | C27 | H18 | 180.0° | 179.9° |
C29 | C28 | C27 | N23 | 179.8° | 179.5° |
C28 | C29 | C30 | H20 | 180.0° | 179.9° |
C28 | C27 | N23 | C22 | 180.0° | 179.5° |
C27 | C28 | C29 | H19 | 179.9° | 180.0° |
C27 | N23 | C22 | C19 | 179.0° | 180.0° |
N23 | C27 | C28 | H18 | 0.2° | 0.4° |
N23 | C22 | C19 | C18 | 78.8° | 135.1° |
N23 | C22 | C19 | C20 | 97.2° | 44.8° |
C22 | C19 | C18 | C20 | 176.1° | 179.9° |
C22 | C19 | C18 | C17 | 178.1° | 180.0° |
C22 | C19 | C20 | C21 | 176.0° | 179.7° |
C22 | C19 | C18 | H14 | 2.0° | 0.1° |
C22 | C19 | C20 | H15 | 4.0° | 0.1° |
C17 | C14 | C13 | H9 | 119.3° | 120.1° |
C17 | C14 | C13 | H10 | 119.3° | 120.5° |
C14 | C17 | C18 | C19 | 179.9° | 179.9° |
C14 | C17 | C18 | C16 | 178.8° | 179.7° |
C17 | C14 | C13 | C12 | 52.5° | 51.3° |
C14 | C17 | C16 | N11 | 0.3° | 0.4° |
C14 | C17 | C16 | C21 | 177.2° | 179.8° |
C17 | C14 | C13 | H7 | 68.0° | 171.1° |
C17 | C14 | C13 | H8 | 173.1° | 68.5° |
C17 | C14 | H9 | H10 | 122.1° | 119.6° |
C14 | C17 | C18 | H14 | 0.1° | 0.2° |
C13 | C14 | C17 | C18 | 132.7° | 159.6° |
C13 | C14 | C17 | C16 | 46.1° | 20.2° |
C14 | C13 | C12 | H7 | 120.6° | 119.7° |
C14 | C13 | C12 | H8 | 120.5° | 119.9° |
C14 | C13 | C12 | N11 | 19.2° | 63.4° |
C14 | C13 | C12 | C15 | 148.1° | 177.1° |
C14 | C13 | C12 | H6 | 97.6° | 56.3° |
C14 | C13 | H7 | H8 | 118.3° | 120.4° |
C13 | C14 | H9 | H10 | 122.1° | 119.6° |
C19 | C18 | C17 | H14 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 1.1° | 0.4° |
C18 | C19 | C20 | C21 | 0.1° | 0.4° |
C18 | C19 | C20 | H15 | 179.9° | 179.9° |
C17 | C18 | C19 | C20 | 2.0° | 0.1° |
C18 | C17 | C16 | N11 | 179.1° | 179.9° |
C18 | C17 | C16 | C21 | 1.6° | 0.5° |
C18 | C17 | C14 | H9 | 13.4° | 80.5° |
C18 | C17 | C14 | H10 | 108.0° | 39.0° |
C19 | C20 | C21 | H15 | 180.0° | 179.8° |
C19 | C20 | C21 | C16 | 2.6° | 0.2° |
C20 | C19 | C18 | H14 | 178.0° | 180.0° |
C19 | C20 | C21 | H16 | 177.4° | 179.7° |
C17 | C16 | C21 | C20 | 3.5° | 0.2° |
C17 | C16 | N11 | C21 | 177.5° | 179.4° |
C17 | C16 | N11 | C12 | 40.6° | 12.8° |
C17 | C16 | N11 | C9 | 138.5° | 166.9° |
C16 | C17 | C14 | H9 | 165.3° | 99.8° |
C16 | C17 | C14 | H10 | 73.2° | 140.7° |
C16 | C17 | C18 | H14 | 178.9° | 179.6° |
C17 | C16 | C21 | H16 | 176.5° | 179.3° |
C13 | C12 | N11 | C16 | 29.3° | 44.5° |
C13 | C12 | N11 | C15 | 127.2° | 119.5° |
C13 | C12 | N11 | H6 | 116.3° | 119.7° |
C13 | C12 | N11 | C9 | 149.9° | 135.2° |
C13 | C12 | C15 | H6 | 114.1° | 120.9° |
C12 | C13 | H7 | H8 | 118.3° | 120.3° |
C12 | C13 | C14 | H9 | 171.8° | 68.8° |
C12 | C13 | C14 | H10 | 66.7° | 171.8° |
C13 | C12 | C15 | H11 | 180.0° | 68.8° |
C13 | C12 | C15 | H12 | 60.0° | 51.3° |
C13 | C12 | C15 | H13 | 60.0° | 171.3° |
C5 | C6 | C1 | H3 | 180.0° | 180.0° |
C6 | C5 | C4 | H2 | 180.0° | 180.0° |
C5 | C6 | C1 | O7 | 179.3° | 179.7° |
C5 | C6 | C1 | C2 | 1.5° | 0.0° |
C6 | C5 | C4 | C9 | 179.6° | 180.0° |
C6 | C5 | C4 | C3 | 1.4° | 0.0° |
C1 | C6 | C5 | C4 | 1.8° | 0.0° |
C6 | C1 | O7 | C2 | 179.2° | 179.6° |
C6 | C1 | C2 | C3 | 0.7° | 0.0° |
C6 | C1 | C2 | H1 | 179.3° | 179.9° |
C1 | C6 | C5 | H2 | 178.1° | 180.0° |
C6 | C1 | O7 | H4 | 180.0° | 90.4° |
C5 | C4 | C9 | N11 | 56.3° | 42.5° |
C5 | C4 | C9 | C3 | 179.0° | 180.0° |
C5 | C4 | C9 | O10 | 124.7° | 137.5° |
C5 | C4 | C3 | C2 | 0.6° | 0.0° |
C5 | C4 | C3 | O8 | 179.5° | 180.0° |
C4 | C5 | C6 | H3 | 178.2° | 180.0° |
C20 | C21 | C16 | N11 | 179.1° | 179.6° |
C20 | C21 | C16 | H16 | 180.0° | 179.5° |
C16 | N11 | C12 | C9 | 179.1° | 179.7° |
C16 | N11 | C12 | C15 | 97.9° | 164.0° |
C16 | N11 | C9 | C4 | 4.8° | 9.8° |
C16 | N11 | C9 | O10 | 174.2° | 170.2° |
C16 | N11 | C12 | H6 | 145.6° | 75.2° |
N11 | C16 | C21 | H16 | 1.0° | 0.1° |
C21 | C16 | N11 | C12 | 136.9° | 166.6° |
C21 | C16 | N11 | C9 | 44.0° | 13.7° |
C16 | C21 | C20 | H15 | 177.4° | 180.0° |
O7 | C1 | C2 | C3 | 179.9° | 179.7° |
O7 | C1 | C2 | H1 | 0.1° | 0.3° |
O7 | C1 | C6 | H3 | 0.7° | 0.3° |
N11 | C12 | C15 | H6 | 116.6° | 120.8° |
C12 | N11 | C9 | C4 | 174.3° | 169.9° |
C12 | N11 | C9 | O10 | 6.8° | 10.1° |
N11 | C12 | C13 | H7 | 101.4° | 176.9° |
N11 | C12 | C13 | H8 | 139.7° | 56.6° |
N11 | C12 | C15 | H11 | 50.7° | 49.5° |
N11 | C12 | C15 | H12 | 69.4° | 169.6° |
N11 | C12 | C15 | H13 | 170.7° | 70.4° |
C9 | N11 | C12 | C15 | 83.0° | 15.7° |
N11 | C9 | C4 | O10 | 179.0° | 180.0° |
N11 | C9 | C4 | C3 | 124.7° | 137.5° |
C9 | N11 | C12 | H6 | 33.5° | 105.0° |
C1 | C2 | C3 | C4 | 0.3° | 0.0° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | O8 | 179.8° | 180.0° |
C2 | C1 | C6 | H3 | 178.5° | 180.0° |
C2 | C1 | O7 | H4 | 0.8° | 90.0° |
C15 | C12 | C13 | H7 | 27.5° | 57.4° |
C15 | C12 | C13 | H8 | 91.4° | 62.9° |
C12 | C15 | H11 | H12 | 120.0° | 120.0° |
C12 | C15 | H11 | H13 | 120.0° | 119.9° |
C12 | C15 | H12 | H13 | 120.0° | 120.0° |
C9 | C4 | C3 | C2 | 179.6° | 179.9° |
C9 | C4 | C3 | O8 | 0.5° | 0.0° |
C9 | C4 | C5 | H2 | 0.5° | 0.0° |
C3 | C4 | C9 | O10 | 54.3° | 42.6° |
C4 | C3 | C2 | O8 | 179.9° | 180.0° |
C4 | C3 | C2 | H1 | 179.7° | 180.0° |
C3 | C4 | C5 | H2 | 178.5° | 180.0° |
C4 | C3 | O8 | H5 | 18.5° | 90.0° |
C2 | C3 | O8 | H5 | 161.6° | 90.0° |
O8 | C3 | C2 | H1 | 0.2° | 0.1° |
H2 | C5 | C6 | H3 | 1.9° | 0.0° |
H6 | C12 | C13 | H7 | 141.9° | 63.4° |
H6 | C12 | C13 | H8 | 23.0° | 176.2° |
H6 | C12 | C15 | H11 | 65.9° | 170.3° |
H6 | C12 | C15 | H12 | 174.0° | 69.6° |
H6 | C12 | C15 | H13 | 54.1° | 50.3° |
H7 | C13 | C14 | H9 | 51.3° | 51.0° |
H7 | C13 | C14 | H10 | 172.7° | 68.5° |
H8 | C13 | C14 | H9 | 67.6° | 171.4° |
H8 | C13 | C14 | H10 | 53.8° | 51.9° |
H11 | C15 | H12 | H13 | 120.0° | 120.0° |
H15 | C20 | C21 | H16 | 2.6° | 0.5° |
H18 | C28 | C29 | H19 | 0.1° | 0.1° |
H19 | C29 | C30 | H20 | 0.0° | 0.0° |
H20 | C30 | C31 | H21 | 0.3° | 0.1° |
H22 | C32 | H23 | H24 | 120.0° | 120.0° |