L0I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | O1 | doub | 1.22Å | 1.21Å | |
N3 | C2 | sing | 1.35Å | 1.34Å | |
C2 | N7 | sing | 1.35Å | 1.32Å | |
C4 | N3 | sing | 1.46Å | 1.44Å | |
N3 | H32 | sing | 0.97Å | 1.00Å | |
C5 | C4 | sing | 1.53Å | 1.49Å | |
C6 | C4 | sing | 1.53Å | 1.50Å | |
H33 | C4 | sing | 1.09Å | 1.10Å | |
H34 | C5 | sing | 1.09Å | 1.10Å | |
C5 | H35 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.49Å | |
H37 | C6 | sing | 1.09Å | 1.10Å | |
C6 | H36 | sing | 1.09Å | 1.10Å | |
H38 | N7 | sing | 0.97Å | 1.00Å | |
N7 | C8 | sing | 1.41Å | 1.37Å | |
C13 | C8 | sing | 1.41Å | 1.38Å | Aromatic |
C8 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
C9 | N10 | sing | 1.36Å | 1.34Å | Aromatic |
C9 | H39 | sing | 1.08Å | 1.08Å | |
N12 | N10 | sing | 1.40Å | 1.35Å | Aromatic |
N10 | H11 | sing | 0.97Å | 1.00Å | |
C13 | N12 | doub | 1.32Å | 1.33Å | Aromatic |
C14 | C13 | sing | 1.48Å | 1.44Å | Aromatic |
N15 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
C14 | N30 | sing | 1.37Å | 1.35Å | Aromatic |
C16 | N15 | sing | 1.35Å | 1.34Å | Aromatic |
C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
C16 | C29 | sing | 1.41Å | 1.39Å | Aromatic |
H40 | C17 | sing | 1.08Å | 1.08Å | |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
H41 | C18 | sing | 1.08Å | 1.08Å | |
C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.51Å | 1.52Å | |
C19 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
N21 | C20 | sing | 1.47Å | 1.50Å | |
H43 | C20 | sing | 1.09Å | 1.10Å | |
C20 | H42 | sing | 1.09Å | 1.10Å | |
H22 | N21 | sing | 1.01Å | 1.00Å | |
C27 | N21 | sing | 1.47Å | 1.50Å | |
N21 | C23 | sing | 1.47Å | 1.50Å | |
C24 | C23 | sing | 1.53Å | 1.53Å | |
C23 | H44 | sing | 1.09Å | 1.10Å | |
C23 | H45 | sing | 1.09Å | 1.10Å | |
H46 | C24 | sing | 1.09Å | 1.10Å | |
O25 | C24 | sing | 1.43Å | 1.44Å | |
C24 | H47 | sing | 1.09Å | 1.10Å | |
C26 | O25 | sing | 1.43Å | 1.44Å | |
H48 | C26 | sing | 1.09Å | 1.10Å | |
H49 | C26 | sing | 1.09Å | 1.10Å | |
C26 | C27 | sing | 1.53Å | 1.53Å | |
H51 | C27 | sing | 1.09Å | 1.10Å | |
C27 | H50 | sing | 1.09Å | 1.10Å | |
C28 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
C28 | H52 | sing | 1.08Å | 1.08Å | |
C29 | N30 | sing | 1.38Å | 1.37Å | Aromatic |
N30 | H31 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | N3 | 128.6° | 120.0° |
O1 | C2 | N7 | 125.6° | 120.0° |
N3 | C2 | N7 | 105.0° | 120.0° |
C2 | N3 | C4 | 125.4° | 120.0° |
C2 | N3 | H32 | 117.3° | 120.0° |
C2 | N7 | H38 | 113.5° | 120.0° |
C2 | N7 | C8 | 132.9° | 120.0° |
C4 | N3 | H32 | 117.3° | 120.0° |
N3 | C4 | C5 | 111.3° | 117.5° |
N3 | C4 | C6 | 116.0° | 117.5° |
N3 | C4 | H33 | 97.4° | 115.6° |
C5 | C4 | C6 | 59.6° | 60.0° |
C5 | C4 | H33 | 137.4° | 117.5° |
C4 | C5 | H34 | 130.7° | 117.5° |
C4 | C5 | H35 | 135.8° | 117.5° |
C4 | C5 | C6 | 60.3° | 60.0° |
C6 | C4 | H33 | 133.5° | 117.5° |
C4 | C6 | C5 | 60.1° | 60.0° |
C4 | C6 | H37 | 130.8° | 117.5° |
C4 | C6 | H36 | 135.9° | 117.5° |
H34 | C5 | H35 | 75.0° | 115.5° |
H34 | C5 | C6 | 130.7° | 117.5° |
H35 | C5 | C6 | 135.8° | 117.5° |
C5 | C6 | H37 | 130.8° | 117.5° |
C5 | C6 | H36 | 135.9° | 117.5° |
H37 | C6 | H36 | 74.9° | 115.5° |
H38 | N7 | C8 | 113.6° | 119.9° |
N7 | C8 | C13 | 120.6° | 126.1° |
N7 | C8 | C9 | 132.4° | 126.1° |
C13 | C8 | C9 | 106.8° | 107.8° |
C8 | C13 | N12 | 110.0° | 108.0° |
C8 | C13 | C14 | 126.5° | 126.0° |
C8 | C9 | N10 | 106.3° | 107.8° |
C8 | C9 | H39 | 126.8° | 126.1° |
N10 | C9 | H39 | 126.8° | 126.1° |
C9 | N10 | N12 | 111.6° | 108.2° |
C9 | N10 | H11 | 124.2° | 125.9° |
N12 | N10 | H11 | 124.2° | 125.9° |
N10 | N12 | C13 | 105.3° | 108.2° |
N12 | C13 | C14 | 123.5° | 126.0° |
C13 | C14 | N15 | 125.7° | 125.1° |
C13 | C14 | N30 | 122.8° | 125.1° |
N15 | C14 | N30 | 111.4° | 109.8° |
C14 | N15 | C16 | 106.0° | 109.6° |
C14 | N30 | C29 | 107.1° | 107.2° |
C14 | N30 | H31 | 126.5° | 126.4° |
N15 | C16 | C17 | 130.9° | 133.4° |
N15 | C16 | C29 | 109.9° | 107.2° |
C17 | C16 | C29 | 119.2° | 119.4° |
C16 | C17 | H40 | 120.7° | 120.1° |
C16 | C17 | C18 | 118.7° | 119.7° |
C16 | C29 | C28 | 122.4° | 120.0° |
C16 | C29 | N30 | 105.6° | 106.2° |
H40 | C17 | C18 | 120.6° | 120.1° |
C17 | C18 | H41 | 118.9° | 119.7° |
C17 | C18 | C19 | 122.2° | 120.6° |
H41 | C18 | C19 | 118.9° | 119.8° |
C18 | C19 | C20 | 119.9° | 119.8° |
C18 | C19 | C28 | 119.3° | 120.5° |
C20 | C19 | C28 | 120.7° | 119.8° |
C19 | C20 | N21 | 118.4° | 109.5° |
C19 | C20 | H43 | 106.6° | 109.5° |
C19 | C20 | H42 | 104.5° | 109.5° |
C19 | C28 | C29 | 118.2° | 119.8° |
C19 | C28 | H52 | 120.9° | 120.0° |
N21 | C20 | H43 | 106.6° | 109.5° |
N21 | C20 | H42 | 104.5° | 109.4° |
C20 | N21 | H22 | 106.0° | 109.5° |
C20 | N21 | C27 | 110.9° | 109.5° |
C20 | N21 | C23 | 113.4° | 109.5° |
H43 | C20 | H42 | 116.8° | 109.5° |
H22 | N21 | C27 | 109.3° | 109.4° |
H22 | N21 | C23 | 106.7° | 109.5° |
C27 | N21 | C23 | 110.3° | 109.4° |
N21 | C27 | C26 | 109.6° | 109.4° |
N21 | C27 | H51 | 109.4° | 109.5° |
N21 | C27 | H50 | 109.4° | 109.4° |
N21 | C23 | C24 | 112.8° | 109.4° |
N21 | C23 | H44 | 108.4° | 109.5° |
N21 | C23 | H45 | 107.7° | 109.5° |
C24 | C23 | H44 | 108.4° | 109.5° |
C24 | C23 | H45 | 107.6° | 109.5° |
C23 | C24 | H46 | 108.0° | 109.5° |
C23 | C24 | O25 | 114.1° | 109.2° |
C23 | C24 | H47 | 106.9° | 109.5° |
H44 | C23 | H45 | 112.1° | 109.5° |
H46 | C24 | O25 | 108.0° | 109.5° |
H46 | C24 | H47 | 113.1° | 109.5° |
O25 | C24 | H47 | 106.9° | 109.5° |
C24 | O25 | C26 | 111.0° | 113.7° |
O25 | C26 | H48 | 108.5° | 109.5° |
O25 | C26 | H49 | 107.9° | 109.5° |
O25 | C26 | C27 | 112.3° | 109.3° |
H48 | C26 | H49 | 111.7° | 109.6° |
H48 | C26 | C27 | 108.5° | 109.5° |
H49 | C26 | C27 | 107.9° | 109.5° |
C26 | C27 | H51 | 109.4° | 109.5° |
C26 | C27 | H50 | 109.4° | 109.5° |
H51 | C27 | H50 | 109.6° | 109.5° |
C29 | C28 | H52 | 120.9° | 120.1° |
C28 | C29 | N30 | 132.0° | 133.8° |
C29 | N30 | H31 | 126.5° | 126.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | N3 | N7 | 170.1° | 179.6° |
O1 | C2 | N3 | C4 | 64.4° | 0.1° |
O1 | C2 | N3 | H32 | 115.6° | 180.0° |
O1 | C2 | N7 | H38 | 166.5° | 180.0° |
O1 | C2 | N7 | C8 | 13.5° | 0.1° |
C2 | N3 | C4 | H32 | 180.0° | 179.9° |
C2 | N3 | C4 | C5 | 97.0° | 155.0° |
C2 | N3 | C4 | C6 | 162.5° | 136.4° |
C2 | N3 | C4 | H33 | 50.9° | 9.4° |
N3 | C2 | N7 | H38 | 4.0° | 0.4° |
N3 | C2 | N7 | C8 | 175.9° | 179.7° |
N7 | C2 | N3 | C4 | 125.5° | 179.7° |
N7 | C2 | N3 | H32 | 54.5° | 0.4° |
C2 | N7 | H38 | C8 | 180.0° | 179.9° |
C2 | N7 | C8 | C13 | 152.6° | 179.7° |
C2 | N7 | C8 | C9 | 32.5° | 0.1° |
N3 | C4 | C5 | C6 | 108.5° | 107.5° |
N3 | C4 | C5 | H33 | 128.8° | 145.0° |
N3 | C4 | C6 | H33 | 131.2° | 145.1° |
N3 | C4 | C5 | H34 | 131.5° | 145.0° |
N3 | C4 | C5 | H35 | 18.2° | 0.0° |
N3 | C4 | C6 | H37 | 19.6° | 145.0° |
N3 | C4 | C6 | H36 | 132.8° | 0.0° |
H32 | N3 | C4 | C5 | 83.0° | 25.1° |
H32 | N3 | C4 | C6 | 17.5° | 43.6° |
H32 | N3 | C4 | H33 | 129.1° | 170.7° |
C5 | C4 | C6 | H33 | 128.3° | 107.4° |
C4 | C5 | H34 | H35 | 138.5° | 145.7° |
C4 | C5 | H34 | C6 | 83.0° | 68.6° |
C4 | C5 | H35 | C6 | 92.2° | 68.6° |
C5 | C4 | C6 | H37 | 120.0° | 107.5° |
C4 | C5 | C6 | H36 | 126.7° | 107.5° |
C4 | C6 | H37 | H36 | 138.5° | 145.7° |
H33 | C4 | C5 | H34 | 2.7° | 0.0° |
H33 | C4 | C5 | H35 | 110.6° | 145.0° |
H33 | C4 | C6 | H37 | 111.6° | 0.1° |
H33 | C4 | C6 | H36 | 1.6° | 145.1° |
H34 | C5 | H35 | C6 | 133.9° | 145.7° |
H34 | C5 | C6 | H37 | 120.0° | 0.0° |
H34 | C5 | C6 | H36 | 6.7° | 145.0° |
H35 | C5 | C6 | H37 | 6.7° | 145.0° |
H35 | C5 | C6 | H36 | 106.6° | 0.0° |
C5 | C6 | H37 | H36 | 138.6° | 145.7° |
H38 | N7 | C8 | C13 | 27.4° | 0.3° |
H38 | N7 | C8 | C9 | 147.5° | 180.0° |
N7 | C8 | C13 | C9 | 176.0° | 179.8° |
N7 | C8 | C9 | N10 | 177.0° | 180.0° |
N7 | C8 | C9 | H39 | 3.0° | 0.0° |
N7 | C8 | C13 | N12 | 177.9° | 179.8° |
N7 | C8 | C13 | C14 | 2.9° | 0.0° |
C13 | C8 | C9 | N10 | 1.6° | 0.3° |
C13 | C8 | C9 | H39 | 178.4° | 179.8° |
C8 | C13 | N12 | N10 | 1.3° | 0.5° |
C8 | C13 | N12 | C14 | 179.2° | 179.8° |
C8 | C13 | C14 | N15 | 10.5° | 0.3° |
C8 | C13 | C14 | N30 | 168.7° | 180.0° |
C8 | C9 | N10 | H39 | 180.0° | 180.0° |
C8 | C9 | N10 | N12 | 0.9° | 0.0° |
C8 | C9 | N10 | H11 | 179.1° | 180.0° |
C9 | C8 | C13 | N12 | 1.8° | 0.5° |
C9 | C8 | C13 | C14 | 179.0° | 179.7° |
C9 | N10 | N12 | H11 | 180.0° | 180.0° |
C9 | N10 | N12 | C13 | 0.2° | 0.3° |
H39 | C9 | N10 | N12 | 179.1° | 180.0° |
H39 | C9 | N10 | H11 | 1.0° | 0.0° |
N10 | N12 | C13 | C14 | 179.5° | 179.7° |
H11 | N10 | N12 | C13 | 179.8° | 179.7° |
N12 | C13 | C14 | N15 | 168.6° | 179.5° |
N12 | C13 | C14 | N30 | 12.2° | 0.2° |
C13 | C14 | N15 | N30 | 179.2° | 179.7° |
C13 | C14 | N15 | C16 | 179.8° | 180.0° |
C13 | C14 | N30 | C29 | 179.8° | 179.9° |
C13 | C14 | N30 | H31 | 0.2° | 0.0° |
C14 | N15 | C16 | C17 | 179.5° | 179.9° |
C14 | N15 | C16 | C29 | 0.0° | 0.0° |
N15 | C14 | N30 | C29 | 0.9° | 0.4° |
N15 | C14 | N30 | H31 | 179.1° | 179.7° |
N30 | C14 | N15 | C16 | 0.6° | 0.3° |
C14 | N30 | C29 | C16 | 0.9° | 0.4° |
C14 | N30 | C29 | C28 | 179.7° | 179.9° |
C14 | N30 | C29 | H31 | 180.0° | 179.9° |
N15 | C16 | C17 | C29 | 179.5° | 180.0° |
N15 | C16 | C17 | H40 | 0.1° | 0.0° |
N15 | C16 | C17 | C18 | 179.9° | 180.0° |
N15 | C16 | C29 | C28 | 179.9° | 180.0° |
N15 | C16 | C29 | N30 | 0.6° | 0.2° |
C16 | C17 | H40 | C18 | 180.0° | 180.0° |
C16 | C17 | C18 | H41 | 179.3° | 180.0° |
C16 | C17 | C18 | C19 | 0.7° | 0.0° |
C17 | C16 | C29 | C28 | 0.4° | 0.0° |
C17 | C16 | C29 | N30 | 179.8° | 179.8° |
C29 | C16 | C17 | H40 | 179.6° | 180.0° |
C29 | C16 | C17 | C18 | 0.4° | 0.0° |
C16 | C29 | C28 | C19 | 0.5° | 0.0° |
C16 | C29 | C28 | N30 | 179.3° | 179.7° |
C16 | C29 | C28 | H52 | 179.5° | 180.0° |
C16 | C29 | N30 | H31 | 179.1° | 179.7° |
H40 | C17 | C18 | H41 | 0.7° | 0.0° |
H40 | C17 | C18 | C19 | 179.3° | 180.0° |
C17 | C18 | H41 | C19 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 178.3° | 180.0° |
C17 | C18 | C19 | C28 | 0.9° | 0.0° |
H41 | C18 | C19 | C20 | 1.7° | 0.0° |
H41 | C18 | C19 | C28 | 179.1° | 180.0° |
C18 | C19 | C20 | C28 | 177.4° | 179.9° |
C18 | C19 | C20 | N21 | 110.6° | 90.0° |
C18 | C19 | C20 | H43 | 129.4° | 29.9° |
C18 | C19 | C20 | H42 | 5.1° | 150.0° |
C18 | C19 | C28 | C29 | 0.8° | 0.0° |
C18 | C19 | C28 | H52 | 179.3° | 180.0° |
C19 | C20 | N21 | H43 | 120.0° | 120.0° |
C19 | C20 | N21 | H42 | 115.8° | 120.0° |
C19 | C20 | H43 | H42 | 116.3° | 120.0° |
C19 | C20 | N21 | H22 | 53.7° | 54.9° |
C19 | C20 | N21 | C27 | 172.2° | 65.0° |
C19 | C20 | N21 | C23 | 63.1° | 175.0° |
C20 | C19 | C28 | C29 | 178.2° | 180.0° |
C20 | C19 | C28 | H52 | 1.9° | 0.1° |
C28 | C19 | C20 | N21 | 72.0° | 90.0° |
C28 | C19 | C20 | H43 | 48.0° | 150.0° |
C28 | C19 | C20 | H42 | 172.3° | 29.9° |
C19 | C28 | C29 | H52 | 180.0° | 180.0° |
C19 | C28 | C29 | N30 | 179.9° | 179.7° |
N21 | C20 | H43 | H42 | 116.3° | 120.0° |
C20 | N21 | H22 | C27 | 119.6° | 120.0° |
C20 | N21 | H22 | C23 | 121.1° | 120.1° |
C20 | N21 | C27 | C23 | 126.4° | 120.0° |
C20 | N21 | C23 | C24 | 174.6° | 180.0° |
C20 | N21 | C23 | H44 | 65.4° | 60.0° |
C20 | N21 | C23 | H45 | 56.0° | 60.0° |
C20 | N21 | C27 | C26 | 179.0° | 180.0° |
C20 | N21 | C27 | H51 | 61.1° | 60.0° |
C20 | N21 | C27 | H50 | 59.0° | 60.0° |
H43 | C20 | N21 | H22 | 173.7° | 174.9° |
H43 | C20 | N21 | C27 | 67.8° | 55.0° |
H43 | C20 | N21 | C23 | 56.9° | 65.0° |
H42 | C20 | N21 | H22 | 62.1° | 65.1° |
H42 | C20 | N21 | C27 | 56.5° | 175.0° |
H42 | C20 | N21 | C23 | 178.8° | 55.0° |
H22 | N21 | C27 | C23 | 117.1° | 120.0° |
H22 | N21 | C23 | C24 | 69.1° | 59.9° |
H22 | N21 | C23 | H44 | 50.8° | 60.0° |
H22 | N21 | C23 | H45 | 172.3° | 179.9° |
H22 | N21 | C27 | C26 | 62.4° | 60.0° |
H22 | N21 | C27 | H51 | 177.6° | 60.0° |
H22 | N21 | C27 | H50 | 57.5° | 180.0° |
C27 | N21 | C23 | C24 | 49.5° | 60.0° |
C27 | N21 | C23 | H44 | 169.5° | 180.0° |
C27 | N21 | C23 | H45 | 69.0° | 60.0° |
N21 | C27 | C26 | O25 | 60.3° | 57.6° |
N21 | C27 | C26 | H48 | 59.7° | 62.3° |
N21 | C27 | C26 | H49 | 179.1° | 177.5° |
N21 | C27 | C26 | H51 | 120.0° | 120.0° |
N21 | C27 | C26 | H50 | 120.0° | 119.9° |
N21 | C27 | H51 | H50 | 120.0° | 119.9° |
N21 | C23 | C24 | H44 | 120.0° | 120.0° |
N21 | C23 | C24 | H45 | 118.6° | 120.0° |
N21 | C23 | H44 | H45 | 118.7° | 120.0° |
N21 | C23 | C24 | H46 | 71.5° | 62.3° |
N21 | C23 | C24 | O25 | 48.6° | 57.6° |
N21 | C23 | C24 | H47 | 166.5° | 177.6° |
C23 | N21 | C27 | C26 | 54.6° | 60.0° |
C23 | N21 | C27 | H51 | 65.4° | 180.0° |
C23 | N21 | C27 | H50 | 174.6° | 60.0° |
C24 | C23 | H44 | H45 | 118.6° | 120.0° |
C23 | C24 | H46 | O25 | 123.8° | 119.8° |
C23 | C24 | H46 | H47 | 118.1° | 120.1° |
C23 | C24 | O25 | H47 | 118.0° | 119.9° |
C23 | C24 | O25 | C26 | 52.0° | 57.9° |
H44 | C23 | C24 | H46 | 48.6° | 57.6° |
H44 | C23 | C24 | O25 | 168.6° | 177.6° |
H44 | C23 | C24 | H47 | 73.5° | 62.4° |
H45 | C23 | C24 | H46 | 170.0° | 177.7° |
H45 | C23 | C24 | O25 | 70.0° | 62.3° |
H45 | C23 | C24 | H47 | 47.9° | 57.6° |
H46 | C24 | O25 | H47 | 122.0° | 120.1° |
H46 | C24 | O25 | C26 | 68.0° | 62.1° |
C24 | O25 | C26 | H48 | 61.8° | 62.0° |
C24 | O25 | C26 | H49 | 177.0° | 177.8° |
C24 | O25 | C26 | C27 | 58.2° | 57.9° |
H47 | C24 | O25 | C26 | 170.0° | 177.8° |
O25 | C26 | H48 | H49 | 118.8° | 120.1° |
O25 | C26 | H48 | C27 | 122.3° | 119.8° |
O25 | C26 | H49 | C27 | 121.5° | 119.8° |
O25 | C26 | C27 | H51 | 59.7° | 177.6° |
O25 | C26 | C27 | H50 | 179.7° | 62.3° |
H48 | C26 | H49 | C27 | 119.2° | 120.1° |
H48 | C26 | C27 | H51 | 179.7° | 57.7° |
H48 | C26 | C27 | H50 | 60.3° | 177.8° |
H49 | C26 | C27 | H51 | 59.1° | 62.5° |
H49 | C26 | C27 | H50 | 61.0° | 57.7° |
C26 | C27 | H51 | H50 | 120.0° | 120.1° |
C28 | C29 | N30 | H31 | 0.3° | 0.0° |
H52 | C28 | C29 | N30 | 0.2° | 0.2° |