5L4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C24 | sing | 1.43Å | 1.39Å | |
| C24 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | O29 | sing | 1.43Å | 1.46Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C11 | C2 | sing | 1.48Å | 1.49Å | |
| O29 | C28 | sing | 1.43Å | 1.47Å | |
| C31 | N26 | sing | 1.47Å | 1.47Å | |
| C28 | C27 | sing | 1.53Å | 1.48Å | |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| N26 | C27 | sing | 1.47Å | 1.47Å | |
| N26 | C23 | sing | 1.39Å | 1.41Å | |
| N6 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.51Å | |
| N10 | C18 | sing | 1.40Å | 1.42Å | |
| N10 | C8 | sing | 1.35Å | 1.35Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.34Å | |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| C21 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | H37 | sing | 1.08Å | 1.08Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.08Å | 1.08Å | |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C19 | H42 | sing | 1.08Å | 1.08Å | |
| C21 | H43 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.08Å | 1.08Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.08Å | 1.08Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| N7 | H33 | sing | 0.97Å | 1.00Å | |
| N10 | H35 | sing | 0.97Å | 1.00Å | |
| O25 | H47 | sing | 0.97Å | 0.95Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C24 | C17 | 111.4° | 109.5° |
| O25 | C24 | H45 | 109.0° | 109.5° |
| O25 | C24 | H46 | 109.0° | 109.5° |
| C24 | O25 | H47 | 109.5° | 114.1° |
| C24 | C17 | C14 | 112.1° | 109.5° |
| C24 | C17 | H41 | 108.8° | 109.4° |
| C24 | C17 | H40 | 108.8° | 109.5° |
| C17 | C24 | H45 | 109.0° | 109.5° |
| C17 | C24 | H46 | 109.0° | 109.5° |
| C17 | C14 | C15 | 120.9° | 119.9° |
| C17 | C14 | C13 | 120.8° | 119.9° |
| C14 | C17 | H41 | 108.8° | 109.5° |
| C14 | C17 | H40 | 108.8° | 109.5° |
| C15 | C14 | C13 | 118.2° | 120.2° |
| C14 | C15 | C16 | 121.2° | 120.1° |
| C14 | C15 | H38 | 119.4° | 119.9° |
| C14 | C13 | C12 | 121.0° | 120.2° |
| C14 | C13 | H37 | 119.5° | 120.0° |
| C15 | C16 | C11 | 121.2° | 119.9° |
| C15 | C16 | H39 | 119.4° | 120.1° |
| C16 | C15 | H38 | 119.4° | 120.0° |
| C13 | C12 | C11 | 121.3° | 119.9° |
| C12 | C13 | H37 | 119.5° | 119.9° |
| C13 | C12 | H36 | 119.4° | 120.1° |
| C16 | C11 | C12 | 117.0° | 119.7° |
| C16 | C11 | C2 | 121.7° | 120.1° |
| C11 | C16 | H39 | 119.4° | 120.0° |
| C12 | C11 | C2 | 121.3° | 120.2° |
| C11 | C12 | H36 | 119.4° | 120.0° |
| O29 | C30 | C31 | 114.3° | 109.2° |
| C30 | O29 | C28 | 113.6° | 113.8° |
| O29 | C30 | H53 | 108.3° | 109.5° |
| O29 | C30 | H52 | 108.3° | 109.5° |
| C30 | C31 | N26 | 110.6° | 109.2° |
| C31 | C30 | H53 | 108.2° | 109.5° |
| C31 | C30 | H52 | 108.3° | 109.5° |
| C30 | C31 | H55 | 109.2° | 109.5° |
| C30 | C31 | H54 | 109.2° | 109.5° |
| C11 | C2 | C1 | 122.7° | 120.0° |
| C11 | C2 | N3 | 117.3° | 119.9° |
| O29 | C28 | C27 | 111.7° | 109.3° |
| O29 | C28 | H50 | 108.9° | 109.5° |
| O29 | C28 | H51 | 108.9° | 109.5° |
| C31 | N26 | C27 | 112.8° | 110.8° |
| C31 | N26 | C23 | 119.0° | 110.9° |
| N26 | C31 | H55 | 109.2° | 109.6° |
| N26 | C31 | H54 | 109.2° | 109.5° |
| C28 | C27 | N26 | 108.8° | 109.3° |
| C28 | C27 | H49 | 109.6° | 109.6° |
| C28 | C27 | H48 | 109.6° | 109.5° |
| C27 | C28 | H50 | 108.9° | 109.5° |
| C27 | C28 | H51 | 108.9° | 109.5° |
| C1 | C2 | N3 | 119.9° | 120.1° |
| C2 | C1 | N6 | 122.3° | 120.3° |
| C2 | C1 | H32 | 118.9° | 119.9° |
| C2 | N3 | C4 | 118.7° | 119.9° |
| C1 | N6 | C5 | 118.9° | 120.1° |
| N6 | C1 | H32 | 118.9° | 119.8° |
| N3 | C4 | C5 | 120.6° | 119.8° |
| N3 | C4 | C8 | 116.4° | 120.1° |
| C27 | N26 | C23 | 116.2° | 111.0° |
| N26 | C27 | H49 | 109.6° | 109.5° |
| N26 | C27 | H48 | 109.6° | 109.5° |
| N26 | C23 | C22 | 122.3° | 120.9° |
| N26 | C23 | C18 | 118.3° | 120.9° |
| N6 | C5 | C4 | 119.6° | 119.8° |
| N6 | C5 | N7 | 117.4° | 120.1° |
| C22 | C23 | C18 | 119.3° | 118.2° |
| C23 | C22 | C21 | 118.1° | 119.1° |
| C23 | C22 | H44 | 121.0° | 120.4° |
| C23 | C18 | N10 | 117.9° | 120.6° |
| C23 | C18 | C19 | 118.0° | 119.0° |
| C5 | C4 | C8 | 122.9° | 120.1° |
| C4 | C5 | N7 | 122.9° | 120.1° |
| C4 | C8 | N10 | 114.2° | 120.0° |
| C4 | C8 | O9 | 121.1° | 120.0° |
| C18 | N10 | C8 | 130.7° | 120.0° |
| N10 | C18 | C19 | 124.0° | 120.5° |
| C18 | N10 | H35 | 114.6° | 120.0° |
| N10 | C8 | O9 | 124.7° | 120.0° |
| C8 | N10 | H35 | 114.7° | 120.0° |
| C22 | C21 | N20 | 123.9° | 121.0° |
| C22 | C21 | H43 | 118.1° | 119.5° |
| C21 | C22 | H44 | 120.9° | 120.5° |
| C5 | N7 | H34 | 109.5° | 120.0° |
| C5 | N7 | H33 | 109.5° | 120.0° |
| C18 | C19 | N20 | 122.8° | 120.7° |
| C18 | C19 | H42 | 118.6° | 119.7° |
| C21 | N20 | C19 | 117.9° | 122.0° |
| N20 | C21 | H43 | 118.1° | 119.5° |
| N20 | C19 | H42 | 118.6° | 119.6° |
| H41 | C17 | H40 | 109.5° | 109.5° |
| H45 | C24 | H46 | 109.5° | 109.4° |
| H49 | C27 | H48 | 109.5° | 109.5° |
| H34 | N7 | H33 | 109.5° | 120.0° |
| H50 | C28 | H51 | 109.5° | 109.5° |
| H53 | C30 | H52 | 109.5° | 109.5° |
| H55 | C31 | H54 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C24 | C17 | H45 | 120.3° | 120.0° |
| O25 | C24 | C17 | H46 | 120.3° | 120.0° |
| O25 | C24 | C17 | C14 | 170.1° | 180.0° |
| O25 | C24 | C17 | H41 | 69.5° | 60.0° |
| O25 | C24 | C17 | H40 | 49.7° | 60.0° |
| O25 | C24 | H45 | H46 | 119.1° | 120.0° |
| C24 | C17 | C14 | H41 | 120.4° | 119.9° |
| C24 | C17 | C14 | H40 | 120.4° | 120.0° |
| C24 | C17 | C14 | C15 | 94.2° | 90.0° |
| C24 | C17 | C14 | C13 | 83.3° | 90.0° |
| C24 | C17 | H41 | H40 | 118.8° | 120.0° |
| C17 | C24 | H45 | H46 | 119.1° | 120.0° |
| C17 | C24 | O25 | H47 | 180.0° | 180.0° |
| C17 | C14 | C15 | C13 | 177.6° | 180.0° |
| C17 | C14 | C15 | C16 | 178.1° | 180.0° |
| C17 | C14 | C13 | C12 | 177.3° | 180.0° |
| C17 | C14 | C13 | H37 | 2.7° | 0.3° |
| C14 | C17 | H41 | H40 | 118.8° | 120.0° |
| C17 | C14 | C15 | H38 | 1.9° | 0.3° |
| C14 | C17 | C24 | H45 | 49.8° | 60.0° |
| C14 | C17 | C24 | H46 | 69.6° | 60.0° |
| C14 | C15 | C16 | H38 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | C16 | C11 | 0.5° | 0.2° |
| C15 | C14 | C13 | H37 | 179.6° | 179.7° |
| C15 | C14 | C17 | H41 | 145.4° | 30.0° |
| C15 | C14 | C17 | H40 | 26.1° | 150.0° |
| C14 | C15 | C16 | H39 | 179.5° | 179.7° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C12 | H37 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 2.1° | 0.3° |
| C13 | C14 | C17 | H41 | 37.1° | 150.0° |
| C13 | C14 | C17 | H40 | 156.3° | 30.0° |
| C13 | C14 | C15 | H38 | 179.5° | 179.7° |
| C14 | C13 | C12 | H36 | 177.8° | 179.8° |
| C15 | C16 | C11 | H39 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 2.2° | 0.5° |
| C15 | C16 | C11 | C2 | 177.2° | 179.9° |
| C13 | C12 | C11 | C16 | 3.0° | 0.6° |
| C13 | C12 | C11 | H36 | 180.0° | 179.9° |
| C13 | C12 | C11 | C2 | 176.4° | 180.0° |
| C16 | C11 | C12 | C2 | 179.4° | 179.4° |
| C16 | C11 | C2 | C1 | 12.0° | 5.0° |
| C16 | C11 | C2 | N3 | 168.7° | 175.1° |
| C11 | C16 | C15 | H38 | 179.5° | 180.0° |
| C16 | C11 | C12 | H36 | 177.0° | 179.5° |
| C12 | C11 | C2 | C1 | 168.7° | 175.6° |
| C12 | C11 | C2 | N3 | 10.6° | 4.3° |
| C11 | C12 | C13 | H37 | 177.9° | 180.0° |
| C12 | C11 | C16 | H39 | 177.8° | 179.4° |
| O29 | C30 | C31 | H53 | 120.7° | 120.0° |
| O29 | C30 | C31 | H52 | 120.7° | 119.9° |
| O29 | C30 | C31 | N26 | 45.2° | 56.8° |
| C30 | O29 | C28 | C27 | 52.3° | 58.7° |
| C30 | O29 | C28 | H50 | 172.7° | 61.3° |
| C30 | O29 | C28 | H51 | 68.0° | 178.7° |
| O29 | C30 | H53 | H52 | 117.8° | 120.1° |
| O29 | C30 | C31 | H55 | 165.4° | 63.1° |
| O29 | C30 | C31 | H54 | 75.0° | 176.8° |
| C31 | C30 | O29 | C28 | 45.3° | 58.7° |
| C30 | C31 | N26 | H55 | 120.2° | 119.9° |
| C30 | C31 | N26 | H54 | 120.2° | 119.9° |
| C30 | C31 | N26 | C27 | 53.6° | 58.6° |
| C30 | C31 | N26 | C23 | 165.0° | 177.6° |
| C31 | C30 | H53 | H52 | 117.8° | 120.1° |
| C30 | C31 | H55 | H54 | 119.5° | 120.1° |
| C11 | C2 | C1 | N3 | 179.3° | 179.9° |
| C11 | C2 | C1 | N6 | 178.6° | 179.9° |
| C11 | C2 | N3 | C4 | 179.6° | 180.0° |
| C2 | C11 | C16 | H39 | 2.8° | 0.1° |
| C2 | C11 | C12 | H36 | 3.7° | 0.1° |
| C11 | C2 | C1 | H32 | 1.4° | 0.3° |
| O29 | C28 | C27 | H50 | 120.3° | 119.9° |
| O29 | C28 | C27 | H51 | 120.3° | 120.0° |
| O29 | C28 | C27 | N26 | 58.9° | 56.8° |
| O29 | C28 | C27 | H49 | 61.0° | 176.8° |
| O29 | C28 | C27 | H48 | 178.8° | 63.1° |
| O29 | C28 | H50 | H51 | 119.0° | 120.1° |
| C28 | O29 | C30 | H53 | 75.4° | 61.3° |
| C28 | O29 | C30 | H52 | 166.0° | 178.6° |
| C31 | N26 | C27 | C28 | 60.9° | 58.6° |
| C31 | N26 | C27 | C23 | 142.5° | 123.7° |
| C31 | N26 | C23 | C22 | 39.5° | 63.7° |
| C31 | N26 | C23 | C18 | 145.8° | 116.4° |
| C31 | N26 | C27 | H49 | 59.0° | 178.6° |
| C31 | N26 | C27 | H48 | 179.2° | 61.4° |
| N26 | C31 | C30 | H53 | 75.5° | 63.1° |
| N26 | C31 | C30 | H52 | 166.0° | 176.8° |
| N26 | C31 | H55 | H54 | 119.5° | 120.2° |
| C28 | C27 | N26 | H49 | 119.9° | 120.0° |
| C28 | C27 | N26 | H48 | 119.9° | 120.0° |
| C28 | C27 | N26 | C23 | 156.5° | 177.7° |
| C28 | C27 | H49 | H48 | 120.3° | 120.1° |
| C27 | C28 | H50 | H51 | 119.0° | 120.1° |
| C2 | C1 | N6 | H32 | 180.0° | 179.8° |
| C1 | C2 | N3 | C4 | 1.0° | 0.1° |
| C2 | C1 | N6 | C5 | 2.4° | 0.1° |
| N3 | C2 | C1 | N6 | 0.7° | 0.0° |
| C2 | N3 | C4 | C5 | 1.2° | 0.0° |
| C2 | N3 | C4 | C8 | 178.1° | 180.0° |
| N3 | C2 | C1 | H32 | 179.3° | 179.8° |
| C1 | N6 | C5 | C4 | 2.2° | 0.1° |
| C1 | N6 | C5 | N7 | 173.0° | 180.0° |
| N3 | C4 | C5 | N6 | 0.5° | 0.0° |
| N3 | C4 | C5 | C8 | 179.2° | 180.0° |
| N3 | C4 | C8 | N10 | 1.2° | 6.1° |
| N3 | C4 | C5 | N7 | 174.4° | 180.0° |
| N3 | C4 | C8 | O9 | 178.9° | 174.0° |
| C27 | N26 | C23 | C22 | 100.6° | 60.0° |
| C27 | N26 | C23 | C18 | 74.1° | 120.0° |
| N26 | C27 | H49 | H48 | 120.3° | 120.0° |
| N26 | C27 | C28 | H50 | 179.2° | 63.1° |
| N26 | C27 | C28 | H51 | 61.4° | 176.8° |
| C27 | N26 | C31 | H55 | 173.7° | 61.3° |
| C27 | N26 | C31 | H54 | 66.6° | 178.5° |
| N26 | C23 | C22 | C18 | 174.7° | 179.9° |
| N26 | C23 | C18 | N10 | 5.2° | 0.3° |
| N26 | C23 | C22 | C21 | 174.1° | 180.0° |
| N26 | C23 | C18 | C19 | 171.7° | 180.0° |
| N26 | C23 | C22 | H44 | 5.9° | 0.0° |
| C23 | N26 | C27 | H49 | 83.6° | 57.7° |
| C23 | N26 | C27 | H48 | 36.6° | 62.4° |
| C23 | N26 | C31 | H55 | 44.9° | 62.5° |
| C23 | N26 | C31 | H54 | 74.8° | 57.7° |
| N6 | C5 | C4 | N7 | 174.9° | 179.9° |
| N6 | C5 | C4 | C8 | 179.6° | 179.9° |
| C5 | N6 | C1 | H32 | 177.6° | 179.7° |
| N6 | C5 | N7 | H34 | 0.0° | 174.3° |
| N6 | C5 | N7 | H33 | 120.0° | 5.7° |
| C22 | C23 | C18 | N10 | 179.9° | 179.7° |
| C23 | C22 | C21 | H44 | 180.0° | 179.9° |
| C22 | C23 | C18 | C19 | 3.1° | 0.1° |
| C23 | C22 | C21 | N20 | 2.8° | 0.0° |
| C23 | C22 | C21 | H43 | 177.2° | 180.0° |
| C23 | C18 | N10 | C19 | 176.8° | 179.7° |
| C23 | C18 | N10 | C8 | 164.0° | 145.8° |
| C18 | C23 | C22 | C21 | 0.5° | 0.0° |
| C23 | C18 | C19 | N20 | 2.8° | 0.0° |
| C23 | C18 | C19 | H42 | 177.1° | 180.0° |
| C18 | C23 | C22 | H44 | 179.5° | 179.9° |
| C23 | C18 | N10 | H35 | 16.0° | 34.1° |
| C5 | C4 | C8 | N10 | 178.0° | 174.0° |
| C5 | C4 | C8 | O9 | 1.9° | 6.0° |
| C4 | C5 | N7 | H34 | 175.0° | 5.8° |
| C4 | C5 | N7 | H33 | 65.0° | 174.2° |
| C4 | C8 | N10 | C18 | 178.2° | 174.3° |
| C4 | C8 | N10 | O9 | 179.8° | 180.0° |
| C8 | C4 | C5 | N7 | 4.7° | 0.0° |
| C4 | C8 | N10 | H35 | 1.8° | 5.8° |
| C18 | N10 | C8 | H35 | 180.0° | 179.9° |
| C18 | N10 | C8 | O9 | 1.7° | 5.6° |
| N10 | C18 | C19 | N20 | 179.6° | 179.7° |
| N10 | C18 | C19 | H42 | 0.4° | 0.3° |
| C8 | N10 | C18 | C19 | 12.8° | 33.9° |
| C22 | C21 | N20 | H43 | 180.0° | 179.9° |
| C22 | C21 | N20 | C19 | 3.2° | 0.1° |
| C5 | N7 | H34 | H33 | 120.0° | 180.0° |
| C18 | C19 | N20 | C21 | 0.3° | 0.0° |
| C18 | C19 | N20 | H42 | 180.0° | 180.0° |
| C19 | C18 | N10 | H35 | 167.2° | 146.2° |
| O9 | C8 | N10 | H35 | 178.3° | 174.3° |
| C21 | N20 | C19 | H42 | 179.8° | 180.0° |
| N20 | C21 | C22 | H44 | 177.2° | 180.0° |
| C19 | N20 | C21 | H43 | 176.8° | 180.0° |
| H37 | C13 | C12 | H36 | 2.2° | 0.1° |
| H41 | C17 | C24 | H45 | 170.2° | 60.0° |
| H41 | C17 | C24 | H46 | 50.8° | 179.9° |
| H40 | C17 | C24 | H45 | 70.6° | 180.0° |
| H40 | C17 | C24 | H46 | 170.0° | 60.1° |
| H39 | C16 | C15 | H38 | 0.5° | 0.1° |
| H43 | C21 | C22 | H44 | 2.8° | 0.1° |
| H45 | C24 | O25 | H47 | 59.7° | 60.0° |
| H46 | C24 | O25 | H47 | 59.8° | 60.0° |
| H49 | C27 | C28 | H50 | 59.3° | 56.9° |
| H49 | C27 | C28 | H51 | 178.7° | 63.2° |
| H48 | C27 | C28 | H50 | 60.9° | 177.0° |
| H48 | C27 | C28 | H51 | 58.5° | 56.9° |
| H53 | C30 | C31 | H55 | 44.7° | 176.9° |
| H53 | C30 | C31 | H54 | 164.3° | 56.8° |
| H52 | C30 | C31 | H55 | 73.9° | 56.8° |
| H52 | C30 | C31 | H54 | 45.8° | 63.3° |
