L8I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F1 | C2 | sing | 1.35Å | 1.34Å | |
C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
C2 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
C3 | C12 | sing | 1.48Å | 1.47Å | Aromatic |
C4 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | N13 | doub | 1.33Å | 1.35Å | Aromatic |
C12 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
N13 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
C16 | C29 | sing | 1.50Å | 1.54Å | |
C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C20 | sing | 1.47Å | 1.48Å | Aromatic |
C20 | N21 | sing | 1.36Å | 1.29Å | Aromatic |
C20 | C25 | doub | 1.38Å | 1.34Å | Aromatic |
N21 | C23 | sing | 1.34Å | 1.31Å | Aromatic |
C23 | C24 | doub | 1.40Å | 1.35Å | Aromatic |
C23 | C38 | sing | 1.50Å | 1.51Å | |
C24 | C25 | sing | 1.39Å | 1.47Å | Aromatic |
C24 | C32 | sing | 1.47Å | 1.47Å | |
C25 | C26 | sing | 1.50Å | 1.50Å | |
C26 | C29 | sing | 1.53Å | 1.55Å | |
C32 | N33 | sing | 1.35Å | 1.35Å | |
C32 | O50 | doub | 1.22Å | 1.22Å | |
N33 | C35 | sing | 1.46Å | 1.46Å | |
C35 | C38 | sing | 1.53Å | 1.55Å | |
C38 | C39 | sing | 1.53Å | 1.55Å | |
C38 | C43 | sing | 1.53Å | 1.54Å | |
C39 | N42 | sing | 1.48Å | 1.48Å | |
N42 | C43 | sing | 1.48Å | 1.49Å | |
N42 | C46 | sing | 1.47Å | 1.49Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
N21 | HN21 | sing | 0.97Å | 1.00Å | |
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 | |
N33 | HN33 | sing | 0.97Å | 1.00Å | |
C35 | H35 | sing | 1.09Å | 1.10Å | |
C35 | H35A | sing | 1.09Å | 1.10Å | |
C39 | H39 | sing | 1.09Å | 1.10Å | |
C39 | H39A | sing | 1.09Å | 1.10Å | |
C43 | H43 | sing | 1.09Å | 1.10Å | |
C43 | H43A | sing | 1.09Å | 1.10Å | |
C46 | H46 | sing | 1.09Å | 1.10Å | |
C46 | H46A | sing | 1.09Å | 1.10Å | |
C46 | H46B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F1 | C2 | C3 | 121.9° | 120.1° |
F1 | C2 | C10 | 118.3° | 120.0° |
C3 | C2 | C10 | 119.8° | 119.8° |
C2 | C3 | C4 | 120.9° | 119.7° |
C2 | C3 | C12 | 122.3° | 120.1° |
C2 | C10 | C8 | 119.6° | 120.0° |
C2 | C10 | H10 | 120.2° | 120.0° |
C4 | C3 | C12 | 116.9° | 120.2° |
C3 | C4 | C6 | 119.3° | 119.9° |
C3 | C4 | H4 | 120.4° | 120.0° |
C3 | C12 | N13 | 116.4° | 119.8° |
C3 | C12 | C18 | 122.3° | 119.8° |
C4 | C6 | C8 | 119.9° | 120.2° |
C6 | C4 | H4 | 120.3° | 120.1° |
C4 | C6 | H6 | 120.0° | 119.9° |
C6 | C8 | C10 | 120.5° | 120.3° |
C8 | C6 | H6 | 120.0° | 119.9° |
C6 | C8 | H8 | 119.7° | 119.9° |
C10 | C8 | H8 | 119.7° | 119.8° |
C8 | C10 | H10 | 120.2° | 120.0° |
N13 | C12 | C18 | 121.2° | 120.5° |
C12 | N13 | C14 | 121.8° | 122.4° |
C12 | C18 | C17 | 117.3° | 118.4° |
C12 | C18 | H18 | 121.3° | 120.8° |
N13 | C14 | C16 | 120.2° | 120.9° |
N13 | C14 | H14 | 119.9° | 119.6° |
C14 | C16 | C17 | 118.6° | 118.4° |
C14 | C16 | C29 | 120.2° | 120.8° |
C16 | C14 | H14 | 119.9° | 119.5° |
C17 | C16 | C29 | 121.2° | 120.7° |
C16 | C17 | C18 | 120.8° | 119.5° |
C16 | C17 | C20 | 117.7° | 117.7° |
C16 | C29 | C26 | 113.0° | 112.2° |
C16 | C29 | H29 | 108.3° | 108.9° |
C16 | C29 | H29A | 108.3° | 109.0° |
C18 | C17 | C20 | 121.5° | 122.8° |
C17 | C18 | H18 | 121.4° | 120.8° |
C17 | C20 | N21 | 129.2° | 131.1° |
C17 | C20 | C25 | 120.9° | 120.2° |
N21 | C20 | C25 | 109.9° | 108.7° |
C20 | N21 | C23 | 111.1° | 109.0° |
C20 | N21 | HN21 | 124.4° | 125.4° |
C20 | C25 | C24 | 105.4° | 106.7° |
C20 | C25 | C26 | 124.5° | 122.1° |
N21 | C23 | C24 | 109.5° | 108.4° |
N21 | C23 | C38 | 128.7° | 131.3° |
C23 | N21 | HN21 | 124.5° | 125.6° |
C24 | C23 | C38 | 121.8° | 120.3° |
C23 | C24 | C25 | 104.1° | 107.1° |
C23 | C24 | C32 | 123.1° | 120.5° |
C23 | C38 | C35 | 112.5° | 112.0° |
C23 | C38 | C39 | 108.4° | 114.0° |
C23 | C38 | C43 | 121.6° | 113.9° |
C25 | C24 | C32 | 132.8° | 132.4° |
C24 | C25 | C26 | 130.1° | 131.1° |
C24 | C32 | N33 | 118.0° | 118.0° |
C24 | C32 | O50 | 122.0° | 121.0° |
C25 | C26 | C29 | 110.2° | 109.9° |
C25 | C26 | H26 | 109.2° | 109.4° |
C25 | C26 | H26A | 109.2° | 109.4° |
C29 | C26 | H26 | 109.2° | 109.4° |
C29 | C26 | H26A | 109.2° | 109.4° |
C26 | C29 | H29 | 108.3° | 109.0° |
C26 | C29 | H29A | 108.3° | 109.0° |
N33 | C32 | O50 | 119.9° | 121.0° |
C32 | N33 | C35 | 123.8° | 123.0° |
C32 | N33 | HN33 | 118.1° | 118.5° |
N33 | C35 | C38 | 117.5° | 112.2° |
C35 | N33 | HN33 | 118.1° | 118.5° |
N33 | C35 | H35 | 106.9° | 109.0° |
N33 | C35 | H35A | 106.9° | 108.9° |
C35 | C38 | C39 | 113.8° | 113.9° |
C35 | C38 | C43 | 111.0° | 113.9° |
C38 | C35 | H35 | 106.9° | 108.9° |
C38 | C35 | H35A | 106.9° | 108.9° |
C39 | C38 | C43 | 87.0° | 87.0° |
C38 | C39 | N42 | 90.1° | 86.0° |
C38 | C39 | H39 | 116.5° | 113.7° |
C38 | C39 | H39A | 116.5° | 113.8° |
C38 | C43 | N42 | 89.7° | 86.0° |
C38 | C43 | H43 | 116.7° | 113.8° |
C38 | C43 | H43A | 116.7° | 113.8° |
C39 | N42 | C43 | 91.3° | 90.8° |
C39 | N42 | C46 | 115.3° | 111.0° |
N42 | C39 | H39 | 116.5° | 113.8° |
N42 | C39 | H39A | 116.5° | 113.8° |
C43 | N42 | C46 | 118.1° | 111.0° |
N42 | C43 | H43 | 116.6° | 113.8° |
N42 | C43 | H43A | 116.7° | 113.8° |
N42 | C46 | H46 | 109.5° | 109.5° |
N42 | C46 | H46A | 109.5° | 109.4° |
N42 | C46 | H46B | 109.5° | 109.4° |
H26 | C26 | H26A | 109.7° | 109.3° |
H29 | C29 | H29A | 110.6° | 108.8° |
H35 | C35 | H35A | 111.9° | 108.9° |
H39 | C39 | H39A | 101.6° | 113.1° |
H43 | C43 | H43A | 101.4° | 113.1° |
H46 | C46 | H46A | 109.5° | 109.5° |
H46 | C46 | H46B | 109.5° | 109.4° |
H46A | C46 | H46B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F1 | C2 | C3 | C10 | 179.7° | 179.7° |
F1 | C2 | C3 | C4 | 179.8° | 180.0° |
F1 | C2 | C3 | C12 | 1.4° | 0.1° |
F1 | C2 | C10 | C8 | 179.4° | 179.7° |
F1 | C2 | C10 | H10 | 0.6° | 0.0° |
C2 | C3 | C4 | C12 | 178.9° | 179.9° |
C2 | C3 | C4 | C6 | 0.2° | 0.0° |
C3 | C2 | C10 | C8 | 0.4° | 0.5° |
C2 | C3 | C12 | N13 | 152.9° | 0.0° |
C2 | C3 | C12 | C18 | 30.0° | 179.7° |
C2 | C3 | C4 | H4 | 179.8° | 180.0° |
C3 | C2 | C10 | H10 | 179.6° | 179.7° |
C10 | C2 | C3 | C4 | 0.1° | 0.3° |
C10 | C2 | C3 | C12 | 178.9° | 179.8° |
C2 | C10 | C8 | C6 | 1.1° | 0.6° |
C2 | C10 | C8 | H10 | 180.0° | 179.8° |
C2 | C10 | C8 | H8 | 178.9° | 179.7° |
C3 | C4 | C6 | H4 | 180.0° | 180.0° |
C3 | C4 | C6 | C8 | 0.9° | 0.1° |
C4 | C3 | C12 | N13 | 28.2° | 180.0° |
C4 | C3 | C12 | C18 | 148.9° | 0.3° |
C3 | C4 | C6 | H6 | 179.1° | 180.0° |
C12 | C3 | C4 | C6 | 178.7° | 180.0° |
C3 | C12 | N13 | C18 | 177.1° | 179.7° |
C3 | C12 | N13 | C14 | 178.3° | 179.4° |
C3 | C12 | C18 | C17 | 179.1° | 179.7° |
C12 | C3 | C4 | H4 | 1.3° | 0.1° |
C3 | C12 | C18 | H18 | 0.9° | 0.0° |
C4 | C6 | C8 | H6 | 180.0° | 179.9° |
C4 | C6 | C8 | C10 | 1.4° | 0.3° |
C4 | C6 | C8 | H8 | 178.6° | 179.9° |
C6 | C8 | C10 | H8 | 180.0° | 179.7° |
C8 | C6 | C4 | H4 | 179.1° | 180.0° |
C6 | C8 | C10 | H10 | 178.9° | 179.7° |
C10 | C8 | C6 | H6 | 178.6° | 179.8° |
C12 | N13 | C14 | C16 | 0.2° | 0.0° |
N13 | C12 | C18 | C17 | 2.2° | 0.6° |
C12 | N13 | C14 | H14 | 179.8° | 179.9° |
N13 | C12 | C18 | H18 | 177.9° | 179.7° |
C18 | C12 | N13 | C14 | 1.2° | 0.9° |
C12 | C18 | C17 | C16 | 2.2° | 0.6° |
C12 | C18 | C17 | H18 | 180.0° | 179.8° |
C12 | C18 | C17 | C20 | 179.6° | 177.2° |
N13 | C14 | C16 | H14 | 180.0° | 179.9° |
N13 | C14 | C16 | C17 | 0.2° | 1.2° |
N13 | C14 | C16 | C29 | 179.3° | 177.2° |
C14 | C16 | C17 | C29 | 179.0° | 178.4° |
C14 | C16 | C17 | C18 | 1.3° | 1.5° |
C14 | C16 | C17 | C20 | 179.6° | 176.5° |
C14 | C16 | C29 | C26 | 152.3° | 145.6° |
C14 | C16 | C29 | H29 | 87.7° | 93.7° |
C14 | C16 | C29 | H29A | 32.3° | 24.8° |
C16 | C17 | C18 | C20 | 178.3° | 177.9° |
C16 | C17 | C20 | N21 | 166.6° | 167.8° |
C16 | C17 | C20 | C25 | 14.1° | 13.5° |
C17 | C16 | C29 | C26 | 28.7° | 36.0° |
C17 | C16 | C14 | H14 | 179.8° | 178.8° |
C16 | C17 | C18 | H18 | 177.8° | 179.1° |
C17 | C16 | C29 | H29 | 91.3° | 84.7° |
C17 | C16 | C29 | H29A | 148.7° | 156.8° |
C29 | C16 | C17 | C18 | 179.7° | 176.9° |
C29 | C16 | C17 | C20 | 1.4° | 5.1° |
C16 | C29 | C26 | C25 | 39.3° | 46.6° |
C16 | C29 | C26 | H29 | 120.0° | 120.6° |
C16 | C29 | C26 | H29A | 120.0° | 120.7° |
C29 | C16 | C14 | H14 | 0.7° | 2.8° |
C16 | C29 | C26 | H26 | 80.7° | 73.5° |
C16 | C29 | C26 | H26A | 159.3° | 166.8° |
C16 | C29 | H29 | H29A | 118.5° | 118.7° |
C18 | C17 | C20 | N21 | 15.1° | 14.3° |
C18 | C17 | C20 | C25 | 164.2° | 164.4° |
C17 | C20 | N21 | C25 | 179.3° | 178.8° |
C17 | C20 | N21 | C23 | 179.5° | 179.7° |
C17 | C20 | C25 | C24 | 179.7° | 179.3° |
C17 | C20 | C25 | C26 | 0.7° | 1.3° |
C20 | C17 | C18 | H18 | 0.4° | 3.0° |
C17 | C20 | N21 | HN21 | 0.5° | 0.4° |
C20 | N21 | C23 | HN21 | 180.0° | 180.0° |
C20 | N21 | C23 | C24 | 0.2° | 0.7° |
C20 | N21 | C23 | C38 | 178.8° | 179.6° |
N21 | C20 | C25 | C24 | 0.3° | 1.7° |
N21 | C20 | C25 | C26 | 178.7° | 177.6° |
C25 | C20 | N21 | C23 | 0.1° | 1.5° |
C20 | C25 | C24 | C23 | 0.4° | 1.3° |
C20 | C25 | C24 | C26 | 179.0° | 179.3° |
C20 | C25 | C24 | C32 | 177.5° | 178.3° |
C20 | C25 | C26 | C29 | 27.9° | 31.7° |
C25 | C20 | N21 | HN21 | 179.9° | 178.4° |
C20 | C25 | C26 | H26 | 92.1° | 88.4° |
C20 | C25 | C26 | H26A | 147.9° | 151.9° |
N21 | C23 | C24 | C38 | 178.8° | 179.7° |
N21 | C23 | C24 | C25 | 0.4° | 0.4° |
N21 | C23 | C24 | C32 | 177.8° | 179.3° |
N21 | C23 | C38 | C35 | 165.1° | 154.2° |
N21 | C23 | C38 | C39 | 68.1° | 23.0° |
N21 | C23 | C38 | C43 | 29.9° | 74.7° |
C23 | C24 | C25 | C32 | 177.1° | 179.6° |
C23 | C24 | C25 | C26 | 178.6° | 178.0° |
C23 | C24 | C32 | N33 | 6.3° | 7.7° |
C23 | C24 | C32 | O50 | 177.1° | 172.3° |
C24 | C23 | C38 | C35 | 16.3° | 26.2° |
C24 | C23 | C38 | C39 | 110.4° | 157.3° |
C24 | C23 | C38 | C43 | 151.6° | 105.0° |
C24 | C23 | N21 | HN21 | 179.8° | 179.3° |
C38 | C23 | C24 | C25 | 179.1° | 179.3° |
C38 | C23 | C24 | C32 | 3.4° | 1.0° |
C23 | C38 | C35 | N33 | 20.5° | 42.1° |
C23 | C38 | C35 | C39 | 123.8° | 131.2° |
C23 | C38 | C35 | C43 | 140.0° | 131.1° |
C23 | C38 | C39 | C43 | 122.3° | 114.9° |
C23 | C38 | C39 | N42 | 132.5° | 91.5° |
C23 | C38 | C43 | N42 | 119.8° | 91.6° |
C38 | C23 | N21 | HN21 | 1.2° | 0.4° |
C23 | C38 | C35 | H35 | 140.5° | 78.6° |
C23 | C38 | C35 | H35A | 99.5° | 162.8° |
C23 | C38 | C39 | H39 | 12.4° | 22.7° |
C23 | C38 | C39 | H39A | 107.6° | 154.2° |
C23 | C38 | C43 | H43 | 120.2° | 154.2° |
C23 | C38 | C43 | H43A | 0.2° | 22.7° |
C24 | C25 | C26 | C29 | 153.3° | 149.1° |
C25 | C24 | C32 | N33 | 170.3° | 171.9° |
C25 | C24 | C32 | O50 | 6.3° | 8.1° |
C24 | C25 | C26 | H26 | 86.7° | 90.8° |
C24 | C25 | C26 | H26A | 33.3° | 28.9° |
C32 | C24 | C25 | C26 | 1.5° | 2.4° |
C24 | C32 | N33 | O50 | 176.7° | 180.0° |
C24 | C32 | N33 | C35 | 0.9° | 12.0° |
C24 | C32 | N33 | HN33 | 179.1° | 168.0° |
C25 | C26 | C29 | H26 | 120.0° | 120.1° |
C25 | C26 | C29 | H26A | 120.0° | 120.1° |
C25 | C26 | H26 | H26A | 119.7° | 119.8° |
C25 | C26 | C29 | H29 | 80.7° | 74.0° |
C25 | C26 | C29 | H29A | 159.3° | 167.3° |
C29 | C26 | H26 | H26A | 119.7° | 119.8° |
C26 | C29 | H29 | H29A | 118.5° | 118.7° |
C32 | N33 | C35 | HN33 | 180.0° | 180.0° |
C32 | N33 | C35 | C38 | 13.0° | 37.5° |
C32 | N33 | C35 | H35 | 133.0° | 83.2° |
C32 | N33 | C35 | H35A | 107.0° | 158.1° |
O50 | C32 | N33 | C35 | 177.6° | 168.0° |
O50 | C32 | N33 | HN33 | 2.4° | 12.0° |
N33 | C35 | C38 | H35 | 120.0° | 120.7° |
N33 | C35 | C38 | H35A | 120.0° | 120.7° |
N33 | C35 | C38 | C39 | 103.3° | 173.3° |
N33 | C35 | C38 | C43 | 160.5° | 89.1° |
N33 | C35 | H35 | H35A | 116.7° | 118.7° |
C35 | C38 | C39 | C43 | 111.7° | 114.9° |
C35 | C38 | C39 | N42 | 101.6° | 138.3° |
C35 | C38 | C43 | N42 | 104.4° | 138.3° |
C38 | C35 | N33 | HN33 | 167.0° | 142.5° |
C38 | C35 | H35 | H35A | 116.7° | 118.6° |
C35 | C38 | C39 | H39 | 138.4° | 107.5° |
C35 | C38 | C39 | H39A | 18.4° | 24.0° |
C35 | C38 | C43 | H43 | 15.6° | 24.0° |
C35 | C38 | C43 | H43A | 135.7° | 107.5° |
C38 | C39 | N42 | H39 | 120.0° | 114.2° |
C38 | C39 | N42 | H39A | 120.0° | 114.3° |
C39 | C38 | C43 | N42 | 10.0° | 23.4° |
C38 | C39 | N42 | C46 | 111.6° | 137.1° |
C39 | C38 | C35 | H35 | 16.7° | 52.6° |
C39 | C38 | C35 | H35A | 136.7° | 66.0° |
C38 | C39 | H39 | H39A | 127.7° | 131.8° |
C39 | C38 | C43 | H43 | 130.0° | 90.8° |
C39 | C38 | C43 | H43A | 110.0° | 137.6° |
C38 | C43 | N42 | H43 | 120.0° | 114.3° |
C38 | C43 | N42 | H43A | 120.0° | 114.3° |
C38 | C43 | N42 | C46 | 109.3° | 137.1° |
C43 | C38 | C35 | H35 | 79.5° | 150.2° |
C43 | C38 | C35 | H35A | 40.5° | 31.6° |
C43 | C38 | C39 | H39 | 109.9° | 137.6° |
C43 | C38 | C39 | H39A | 130.1° | 90.9° |
C38 | C43 | H43 | H43A | 127.9° | 131.9° |
C39 | N42 | C43 | C46 | 119.8° | 112.9° |
N42 | C39 | H39 | H39A | 127.7° | 131.9° |
C39 | N42 | C43 | H43 | 130.5° | 90.1° |
C39 | N42 | C43 | H43A | 109.5° | 138.5° |
C39 | N42 | C46 | H46 | 180.0° | 59.9° |
C39 | N42 | C46 | H46A | 60.0° | 180.0° |
C39 | N42 | C46 | H46B | 60.0° | 60.0° |
C43 | N42 | C39 | H39 | 109.6° | 138.4° |
C43 | N42 | C39 | H39A | 130.4° | 90.0° |
N42 | C43 | H43 | H43A | 127.9° | 131.7° |
C43 | N42 | C46 | H46 | 73.8° | 39.5° |
C43 | N42 | C46 | H46A | 166.3° | 80.6° |
C43 | N42 | C46 | H46B | 46.3° | 159.4° |
C46 | N42 | C39 | H39 | 128.3° | 108.7° |
C46 | N42 | C39 | H39A | 8.3° | 22.9° |
C46 | N42 | C43 | H43 | 10.7° | 22.8° |
C46 | N42 | C43 | H43A | 130.7° | 108.6° |
N42 | C46 | H46 | H46A | 120.0° | 120.0° |
N42 | C46 | H46 | H46B | 120.0° | 120.0° |
N42 | C46 | H46A | H46B | 120.0° | 119.9° |
H4 | C4 | C6 | H6 | 0.9° | 0.1° |
H6 | C6 | C8 | H8 | 1.4° | 0.0° |
H8 | C8 | C10 | H10 | 1.1° | 0.1° |
H26 | C26 | C29 | H29 | 159.3° | 165.8° |
H26 | C26 | C29 | H29A | 39.3° | 47.2° |
H26A | C26 | C29 | H29 | 39.3° | 46.1° |
H26A | C26 | C29 | H29A | 80.7° | 72.5° |
HN33 | N33 | C35 | H35 | 47.0° | 96.8° |
HN33 | N33 | C35 | H35A | 73.0° | 21.9° |
H46 | C46 | H46A | H46B | 120.0° | 120.0° |