O5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N29 | C12 | sing | 1.40Å | 1.36Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| C28 | C13 | sing | 1.51Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| N10 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.44Å | |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.47Å | 1.46Å | |
| O8 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N7 | sing | 1.35Å | 1.38Å | |
| C31 | O30 | sing | 1.43Å | 1.48Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| O30 | C22 | sing | 1.36Å | 1.40Å | |
| C22 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N7 | C15 | sing | 1.47Å | 1.45Å | |
| N7 | C19 | sing | 1.47Å | 1.47Å | |
| C21 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C26 | CL27 | sing | 1.74Å | 1.72Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | O17 | sing | 1.43Å | 1.46Å | |
| C16 | O17 | sing | 1.43Å | 1.45Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H35 | sing | 1.08Å | 1.08Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.09Å | 1.10Å | |
| C19 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.08Å | 1.08Å | |
| C24 | H46 | sing | 1.08Å | 1.08Å | |
| C25 | H47 | sing | 1.08Å | 1.08Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C4 | H33 | sing | 1.08Å | 1.08Å | |
| N2 | H32 | sing | 0.97Å | 1.00Å | |
| N29 | H51 | sing | 0.97Å | 1.00Å | |
| N29 | H52 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N29 | C12 | C11 | 120.0° | 120.4° |
| N29 | C12 | C13 | 122.0° | 120.4° |
| C12 | N29 | H51 | 109.5° | 120.0° |
| C12 | N29 | H52 | 109.4° | 120.0° |
| C11 | C12 | C13 | 118.0° | 119.2° |
| C12 | C11 | N10 | 123.4° | 120.8° |
| C12 | C11 | H34 | 118.3° | 119.6° |
| C12 | C13 | C28 | 121.9° | 120.8° |
| C12 | C13 | C14 | 119.3° | 118.4° |
| C11 | N10 | C9 | 117.3° | 121.7° |
| N10 | C11 | H34 | 118.3° | 119.7° |
| C28 | C13 | C14 | 118.8° | 120.8° |
| C13 | C28 | H50 | 109.5° | 109.5° |
| C13 | C28 | H49 | 109.5° | 109.5° |
| C13 | C28 | H48 | 109.5° | 109.5° |
| C13 | C14 | C9 | 118.7° | 119.2° |
| C13 | C14 | H35 | 120.6° | 120.4° |
| N10 | C9 | C14 | 123.2° | 120.7° |
| N10 | C9 | C5 | 116.6° | 119.6° |
| C14 | C9 | C5 | 120.1° | 119.7° |
| C9 | C14 | H35 | 120.6° | 120.4° |
| C9 | C5 | C4 | 127.2° | 126.2° |
| C9 | C5 | N1 | 122.0° | 126.2° |
| C4 | C5 | N1 | 110.8° | 107.5° |
| C5 | C4 | C3 | 104.5° | 105.3° |
| C5 | C4 | H33 | 127.8° | 127.3° |
| C5 | N1 | N2 | 105.7° | 110.8° |
| C4 | C3 | N2 | 107.6° | 106.4° |
| C4 | C3 | C6 | 132.4° | 126.8° |
| C3 | C4 | H33 | 127.7° | 127.3° |
| N1 | N2 | C3 | 111.5° | 109.9° |
| N1 | N2 | H32 | 124.3° | 125.0° |
| N2 | C3 | C6 | 120.1° | 126.8° |
| C3 | N2 | H32 | 124.3° | 125.1° |
| C3 | C6 | O8 | 117.9° | 120.0° |
| C3 | C6 | N7 | 120.9° | 120.0° |
| O8 | C6 | N7 | 121.2° | 120.0° |
| C6 | N7 | C15 | 117.8° | 121.0° |
| C6 | N7 | C19 | 122.7° | 121.0° |
| C31 | O30 | C22 | 113.4° | 117.0° |
| O30 | C31 | H55 | 109.5° | 109.5° |
| O30 | C31 | H53 | 109.4° | 109.5° |
| O30 | C31 | H54 | 109.5° | 109.5° |
| C24 | C23 | C22 | 120.5° | 120.0° |
| C23 | C24 | C25 | 120.9° | 120.0° |
| C24 | C23 | H45 | 119.8° | 120.0° |
| C23 | C24 | H46 | 119.6° | 120.0° |
| C23 | C22 | O30 | 121.6° | 120.1° |
| C23 | C22 | C21 | 119.3° | 119.9° |
| C22 | C23 | H45 | 119.7° | 120.0° |
| C24 | C25 | C26 | 118.3° | 120.1° |
| C25 | C24 | H46 | 119.6° | 119.9° |
| C24 | C25 | H47 | 120.9° | 120.0° |
| O30 | C22 | C21 | 119.1° | 120.0° |
| C22 | C21 | C26 | 116.9° | 120.0° |
| C22 | C21 | C20 | 125.3° | 120.0° |
| C25 | C26 | C21 | 124.1° | 120.0° |
| C25 | C26 | CL27 | 115.4° | 120.0° |
| C26 | C25 | H47 | 120.9° | 120.0° |
| C15 | N7 | C19 | 116.1° | 118.0° |
| N7 | C15 | C16 | 107.3° | 108.4° |
| N7 | C15 | H36 | 110.0° | 109.7° |
| N7 | C15 | H37 | 110.0° | 109.7° |
| N7 | C19 | C18 | 103.7° | 108.3° |
| N7 | C19 | C20 | 113.2° | 109.7° |
| N7 | C19 | H42 | 110.2° | 109.7° |
| C26 | C21 | C20 | 117.8° | 120.0° |
| C21 | C26 | CL27 | 120.4° | 120.0° |
| C21 | C20 | C19 | 106.9° | 109.5° |
| C21 | C20 | H44 | 110.1° | 109.5° |
| C21 | C20 | H43 | 110.1° | 109.5° |
| C15 | C16 | O17 | 108.9° | 109.2° |
| C16 | C15 | H36 | 110.0° | 109.7° |
| C16 | C15 | H37 | 110.0° | 109.7° |
| C15 | C16 | H39 | 109.6° | 109.5° |
| C15 | C16 | H38 | 109.6° | 109.6° |
| C18 | C19 | C20 | 110.9° | 109.7° |
| C19 | C18 | O17 | 109.5° | 109.3° |
| C19 | C18 | H40 | 109.5° | 109.5° |
| C19 | C18 | H41 | 109.5° | 109.5° |
| C18 | C19 | H42 | 109.2° | 109.7° |
| C20 | C19 | H42 | 109.5° | 109.7° |
| C19 | C20 | H44 | 110.1° | 109.5° |
| C19 | C20 | H43 | 110.1° | 109.5° |
| C18 | O17 | C16 | 107.8° | 114.2° |
| O17 | C18 | H40 | 109.5° | 109.5° |
| O17 | C18 | H41 | 109.4° | 109.6° |
| O17 | C16 | H39 | 109.6° | 109.5° |
| O17 | C16 | H38 | 109.6° | 109.5° |
| H36 | C15 | H37 | 109.5° | 109.6° |
| H39 | C16 | H38 | 109.5° | 109.5° |
| H40 | C18 | H41 | 109.5° | 109.5° |
| H44 | C20 | H43 | 109.5° | 109.4° |
| H50 | C28 | H49 | 109.5° | 109.5° |
| H50 | C28 | H48 | 109.5° | 109.4° |
| H49 | C28 | H48 | 109.5° | 109.4° |
| H55 | C31 | H53 | 109.5° | 109.4° |
| H55 | C31 | H54 | 109.5° | 109.5° |
| H53 | C31 | H54 | 109.5° | 109.5° |
| H51 | N29 | H52 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N29 | C12 | C11 | C13 | 179.6° | 179.8° |
| N29 | C12 | C11 | N10 | 179.3° | 180.0° |
| N29 | C12 | C13 | C28 | 1.5° | 0.1° |
| N29 | C12 | C13 | C14 | 179.9° | 179.9° |
| N29 | C12 | C11 | H34 | 0.6° | 0.4° |
| C12 | N29 | H51 | H52 | 120.0° | 179.9° |
| C12 | C11 | N10 | H34 | 180.0° | 179.6° |
| C11 | C12 | C13 | C28 | 178.1° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | N10 | C9 | 1.0° | 0.1° |
| C11 | C12 | N29 | H51 | 180.0° | 0.1° |
| C11 | C12 | N29 | H52 | 60.0° | 180.0° |
| C13 | C12 | C11 | N10 | 0.3° | 0.1° |
| C12 | C13 | C28 | C14 | 178.6° | 180.0° |
| C12 | C13 | C14 | C9 | 0.6° | 0.0° |
| C13 | C12 | C11 | H34 | 179.8° | 179.8° |
| C12 | C13 | C14 | H35 | 179.4° | 179.9° |
| C12 | C13 | C28 | H50 | 89.2° | 89.9° |
| C12 | C13 | C28 | H49 | 150.7° | 150.0° |
| C12 | C13 | C28 | H48 | 30.8° | 30.1° |
| C13 | C12 | N29 | H51 | 0.4° | 179.9° |
| C13 | C12 | N29 | H52 | 120.4° | 0.1° |
| C11 | N10 | C9 | C14 | 1.0° | 0.0° |
| C11 | N10 | C9 | C5 | 177.6° | 180.0° |
| C28 | C13 | C14 | C9 | 178.1° | 180.0° |
| C28 | C13 | C14 | H35 | 1.9° | 0.0° |
| C13 | C28 | H50 | H49 | 120.0° | 120.0° |
| C13 | C28 | H50 | H48 | 120.0° | 120.0° |
| C13 | C28 | H49 | H48 | 120.0° | 120.0° |
| C13 | C14 | C9 | N10 | 0.2° | 0.0° |
| C13 | C14 | C9 | H35 | 180.0° | 180.0° |
| C13 | C14 | C9 | C5 | 178.4° | 180.0° |
| C14 | C13 | C28 | H50 | 89.4° | 90.0° |
| C14 | C13 | C28 | H49 | 30.7° | 30.0° |
| C14 | C13 | C28 | H48 | 150.6° | 150.0° |
| N10 | C9 | C14 | C5 | 178.5° | 180.0° |
| N10 | C9 | C5 | C4 | 10.1° | 0.1° |
| N10 | C9 | C5 | N1 | 171.5° | 179.9° |
| C9 | N10 | C11 | H34 | 179.0° | 179.7° |
| N10 | C9 | C14 | H35 | 179.8° | 180.0° |
| C14 | C9 | C5 | C4 | 168.5° | 179.9° |
| C14 | C9 | C5 | N1 | 9.9° | 0.0° |
| C9 | C5 | C4 | N1 | 178.6° | 180.0° |
| C9 | C5 | C4 | C3 | 178.3° | 180.0° |
| C9 | C5 | N1 | N2 | 178.3° | 180.0° |
| C5 | C9 | C14 | H35 | 1.6° | 0.0° |
| C9 | C5 | C4 | H33 | 1.7° | 0.0° |
| C5 | C4 | C3 | H33 | 180.0° | 179.9° |
| C4 | C5 | N1 | N2 | 0.3° | 0.0° |
| C5 | C4 | C3 | N2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C6 | 179.8° | 179.7° |
| N1 | C5 | C4 | C3 | 0.3° | 0.1° |
| C5 | N1 | N2 | C3 | 0.3° | 0.0° |
| N1 | C5 | C4 | H33 | 179.7° | 180.0° |
| C5 | N1 | N2 | H32 | 179.7° | 179.8° |
| C4 | C3 | N2 | N1 | 0.1° | 0.0° |
| C4 | C3 | N2 | C6 | 179.9° | 179.7° |
| C4 | C3 | C6 | O8 | 40.0° | 24.2° |
| C4 | C3 | C6 | N7 | 140.5° | 155.7° |
| C4 | C3 | N2 | H32 | 179.8° | 179.7° |
| N1 | N2 | C3 | H32 | 180.0° | 179.8° |
| N1 | N2 | C3 | C6 | 180.0° | 179.7° |
| N2 | C3 | C6 | O8 | 140.2° | 155.5° |
| N2 | C3 | C6 | N7 | 39.3° | 24.6° |
| N2 | C3 | C4 | H33 | 179.9° | 180.0° |
| C3 | C6 | O8 | N7 | 179.5° | 179.9° |
| C3 | C6 | N7 | C15 | 170.3° | 7.5° |
| C3 | C6 | N7 | C19 | 31.5° | 172.5° |
| C6 | C3 | C4 | H33 | 0.2° | 0.3° |
| C6 | C3 | N2 | H32 | 0.1° | 0.0° |
| O8 | C6 | N7 | C15 | 9.2° | 172.4° |
| O8 | C6 | N7 | C19 | 149.1° | 7.6° |
| C6 | N7 | C15 | C19 | 159.7° | 180.0° |
| C6 | N7 | C15 | C16 | 142.7° | 129.5° |
| C6 | N7 | C19 | C18 | 142.5° | 129.5° |
| C6 | N7 | C19 | C20 | 97.3° | 9.8° |
| C6 | N7 | C15 | H36 | 23.1° | 9.7° |
| C6 | N7 | C15 | H37 | 97.6° | 110.7° |
| C6 | N7 | C19 | H42 | 25.7° | 110.8° |
| C31 | O30 | C22 | C23 | 0.3° | 5.2° |
| C31 | O30 | C22 | C21 | 179.7° | 174.8° |
| O30 | C31 | H55 | H53 | 120.0° | 120.0° |
| O30 | C31 | H55 | H54 | 120.0° | 120.1° |
| O30 | C31 | H53 | H54 | 120.0° | 120.1° |
| C24 | C23 | C22 | H45 | 180.0° | 179.9° |
| C23 | C24 | C25 | H46 | 180.0° | 179.9° |
| C24 | C23 | C22 | O30 | 179.4° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H47 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C23 | C22 | O30 | C21 | 179.4° | 180.0° |
| C23 | C22 | C21 | C26 | 0.8° | 0.0° |
| C23 | C22 | C21 | C20 | 178.1° | 179.7° |
| C22 | C23 | C24 | H46 | 179.6° | 180.0° |
| C24 | C25 | C26 | H47 | 180.0° | 180.0° |
| C24 | C25 | C26 | C21 | 0.7° | 0.1° |
| C24 | C25 | C26 | CL27 | 177.3° | 179.7° |
| C25 | C24 | C23 | H45 | 179.6° | 179.9° |
| O30 | C22 | C21 | C26 | 178.7° | 180.0° |
| O30 | C22 | C21 | C20 | 2.5° | 0.3° |
| O30 | C22 | C23 | H45 | 0.6° | 0.0° |
| C22 | O30 | C31 | H55 | 180.0° | 175.0° |
| C22 | O30 | C31 | H53 | 60.0° | 55.1° |
| C22 | O30 | C31 | H54 | 60.0° | 64.9° |
| C22 | C21 | C26 | C25 | 1.2° | 0.0° |
| C22 | C21 | C26 | C20 | 179.0° | 179.7° |
| C22 | C21 | C26 | CL27 | 176.7° | 179.8° |
| C22 | C21 | C20 | C19 | 62.6° | 84.3° |
| C22 | C21 | C20 | H44 | 177.8° | 155.7° |
| C22 | C21 | C20 | H43 | 57.0° | 35.7° |
| C21 | C22 | C23 | H45 | 180.0° | 180.0° |
| C25 | C26 | C21 | CL27 | 177.9° | 179.8° |
| C25 | C26 | C21 | C20 | 177.8° | 179.7° |
| C26 | C25 | C24 | H46 | 179.9° | 180.0° |
| N7 | C15 | C16 | H36 | 119.7° | 119.7° |
| N7 | C15 | C16 | H37 | 119.7° | 119.8° |
| C15 | N7 | C19 | C18 | 58.9° | 50.5° |
| C15 | N7 | C19 | C20 | 61.3° | 170.3° |
| N7 | C15 | C16 | O17 | 57.0° | 52.3° |
| N7 | C15 | H36 | H37 | 121.0° | 120.5° |
| N7 | C15 | C16 | H39 | 62.9° | 172.2° |
| N7 | C15 | C16 | H38 | 176.9° | 67.6° |
| C15 | N7 | C19 | H42 | 175.7° | 69.2° |
| N7 | C19 | C20 | C21 | 68.0° | 179.7° |
| C19 | N7 | C15 | C16 | 57.6° | 50.6° |
| N7 | C19 | C18 | C20 | 121.8° | 119.7° |
| N7 | C19 | C18 | H42 | 117.5° | 119.7° |
| N7 | C19 | C20 | H42 | 123.4° | 120.6° |
| N7 | C19 | C18 | O17 | 61.7° | 52.3° |
| C19 | N7 | C15 | H36 | 177.2° | 170.3° |
| C19 | N7 | C15 | H37 | 62.1° | 69.3° |
| N7 | C19 | C18 | H40 | 178.3° | 67.7° |
| N7 | C19 | C18 | H41 | 58.3° | 172.3° |
| N7 | C19 | C20 | H44 | 51.6° | 60.3° |
| N7 | C19 | C20 | H43 | 172.4° | 59.7° |
| C26 | C21 | C20 | C19 | 116.2° | 95.4° |
| C26 | C21 | C20 | H44 | 3.3° | 24.6° |
| C26 | C21 | C20 | H43 | 124.2° | 144.6° |
| C21 | C26 | C25 | H47 | 179.3° | 180.0° |
| C20 | C21 | C26 | CL27 | 4.3° | 0.1° |
| C21 | C20 | C19 | C18 | 175.9° | 61.4° |
| C21 | C20 | C19 | H44 | 119.6° | 120.0° |
| C21 | C20 | C19 | H43 | 119.6° | 120.0° |
| C21 | C20 | C19 | H42 | 55.4° | 59.1° |
| C21 | C20 | H44 | H43 | 121.2° | 120.0° |
| CL27 | C26 | C25 | H47 | 2.7° | 0.2° |
| C15 | C16 | O17 | C18 | 64.1° | 62.5° |
| C15 | C16 | O17 | H39 | 119.9° | 119.9° |
| C15 | C16 | O17 | H38 | 119.9° | 120.0° |
| C16 | C15 | H36 | H37 | 121.0° | 120.6° |
| C15 | C16 | H39 | H38 | 120.3° | 120.2° |
| C18 | C19 | C20 | H42 | 120.6° | 120.5° |
| C19 | C18 | O17 | H40 | 120.0° | 119.9° |
| C19 | C18 | O17 | H41 | 120.0° | 120.0° |
| C19 | C18 | O17 | C16 | 68.1° | 62.5° |
| C19 | C18 | H40 | H41 | 120.0° | 120.1° |
| C18 | C19 | C20 | H44 | 64.5° | 58.6° |
| C18 | C19 | C20 | H43 | 56.4° | 178.6° |
| C20 | C19 | C18 | O17 | 60.1° | 172.0° |
| C20 | C19 | C18 | H40 | 59.9° | 52.1° |
| C20 | C19 | C18 | H41 | 179.9° | 68.0° |
| C19 | C20 | H44 | H43 | 121.2° | 120.0° |
| C18 | O17 | C16 | H39 | 55.8° | 177.5° |
| C18 | O17 | C16 | H38 | 176.0° | 57.4° |
| O17 | C18 | H40 | H41 | 120.0° | 120.1° |
| O17 | C18 | C19 | H42 | 179.2° | 67.5° |
| O17 | C16 | C15 | H36 | 176.7° | 172.0° |
| O17 | C16 | C15 | H37 | 62.7° | 67.5° |
| O17 | C16 | H39 | H38 | 120.2° | 120.1° |
| C16 | O17 | C18 | H40 | 171.9° | 57.4° |
| C16 | O17 | C18 | H41 | 51.9° | 177.5° |
| H36 | C15 | C16 | H39 | 56.8° | 68.1° |
| H36 | C15 | C16 | H38 | 63.4° | 52.1° |
| H37 | C15 | C16 | H39 | 177.4° | 52.4° |
| H37 | C15 | C16 | H38 | 57.3° | 172.6° |
| H40 | C18 | C19 | H42 | 60.8° | 172.6° |
| H41 | C18 | C19 | H42 | 59.2° | 52.6° |
| H42 | C19 | C20 | H44 | 174.9° | 179.1° |
| H42 | C19 | C20 | H43 | 64.2° | 60.9° |
| H45 | C23 | C24 | H46 | 0.4° | 0.0° |
| H46 | C24 | C25 | H47 | 0.1° | 0.0° |
| H50 | C28 | H49 | H48 | 120.0° | 119.9° |
| H55 | C31 | H53 | H54 | 120.0° | 120.0° |
