O5G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.33Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C6 | sing | 1.47Å | 1.43Å | |
| O8 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N7 | sing | 1.35Å | 1.39Å | |
| C29 | O28 | sing | 1.43Å | 1.57Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| O28 | C27 | sing | 1.36Å | 1.46Å | |
| N7 | C20 | sing | 1.47Å | 1.49Å | |
| N7 | C16 | sing | 1.47Å | 1.49Å | |
| C27 | C22 | doub | 1.39Å | 1.46Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.60Å | |
| C22 | C23 | sing | 1.38Å | 1.44Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.49Å | |
| C19 | O18 | sing | 1.43Å | 1.42Å | |
| C17 | O18 | sing | 1.43Å | 1.38Å | |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C19 | H42 | sing | 1.09Å | 1.10Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C21 | H45 | sing | 1.09Å | 1.10Å | |
| C21 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.08Å | 1.08Å | |
| C24 | H48 | sing | 1.08Å | 1.08Å | |
| C25 | H49 | sing | 1.08Å | 1.08Å | |
| C26 | H50 | sing | 1.08Å | 1.08Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| N2 | H30 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 118.0° | 119.4° |
| C12 | C11 | N10 | 123.4° | 120.8° |
| C12 | C11 | H32 | 118.3° | 119.6° |
| C11 | C12 | H33 | 121.0° | 120.3° |
| C12 | C13 | C15 | 120.1° | 120.7° |
| C12 | C13 | C14 | 119.3° | 118.5° |
| C13 | C12 | H33 | 121.0° | 120.3° |
| C11 | N10 | C9 | 116.8° | 121.6° |
| N10 | C11 | H32 | 118.3° | 119.6° |
| C15 | C13 | C14 | 120.6° | 120.7° |
| C13 | C15 | H36 | 109.5° | 109.5° |
| C13 | C15 | H37 | 109.5° | 109.5° |
| C13 | C15 | H35 | 109.5° | 109.5° |
| C13 | C14 | C9 | 118.2° | 119.1° |
| C13 | C14 | H34 | 120.9° | 120.4° |
| N10 | C9 | C14 | 124.2° | 120.6° |
| N10 | C9 | C5 | 117.7° | 119.7° |
| C14 | C9 | C5 | 118.1° | 119.7° |
| C9 | C14 | H34 | 120.9° | 120.5° |
| C9 | C5 | C4 | 126.8° | 126.2° |
| C9 | C5 | N1 | 122.9° | 126.3° |
| C4 | C5 | N1 | 110.3° | 107.6° |
| C5 | C4 | C3 | 104.1° | 105.3° |
| C5 | C4 | H31 | 128.0° | 127.4° |
| C5 | N1 | N2 | 107.1° | 110.8° |
| C4 | C3 | N2 | 108.3° | 106.5° |
| C4 | C3 | C6 | 129.4° | 126.8° |
| C3 | C4 | H31 | 128.0° | 127.3° |
| N1 | N2 | C3 | 110.2° | 109.8° |
| N1 | N2 | H30 | 124.9° | 125.1° |
| N2 | C3 | C6 | 122.2° | 126.7° |
| C3 | N2 | H30 | 124.9° | 125.1° |
| C3 | C6 | O8 | 119.5° | 120.0° |
| C3 | C6 | N7 | 119.0° | 120.0° |
| O8 | C6 | N7 | 121.4° | 120.0° |
| C6 | N7 | C20 | 125.8° | 121.0° |
| C6 | N7 | C16 | 118.9° | 121.0° |
| C29 | O28 | C27 | 117.4° | 117.0° |
| O28 | C29 | H52 | 109.5° | 109.5° |
| O28 | C29 | H51 | 109.5° | 109.5° |
| O28 | C29 | H53 | 109.5° | 109.5° |
| C25 | C26 | C27 | 120.8° | 120.0° |
| C26 | C25 | C24 | 121.8° | 120.1° |
| C26 | C25 | H49 | 119.1° | 120.0° |
| C25 | C26 | H50 | 119.6° | 120.0° |
| C26 | C27 | O28 | 117.0° | 120.0° |
| C26 | C27 | C22 | 117.8° | 119.9° |
| C27 | C26 | H50 | 119.6° | 120.0° |
| C25 | C24 | C23 | 120.1° | 120.1° |
| C25 | C24 | H48 | 120.0° | 119.9° |
| C24 | C25 | H49 | 119.1° | 119.9° |
| O28 | C27 | C22 | 125.1° | 120.1° |
| C20 | N7 | C16 | 113.5° | 118.0° |
| N7 | C20 | C19 | 102.8° | 108.3° |
| N7 | C20 | C21 | 113.1° | 109.7° |
| N7 | C20 | H44 | 110.9° | 109.7° |
| N7 | C16 | C17 | 109.5° | 108.4° |
| N7 | C16 | H38 | 109.5° | 109.7° |
| N7 | C16 | H39 | 109.5° | 109.7° |
| C27 | C22 | C23 | 120.3° | 119.9° |
| C27 | C22 | C21 | 120.4° | 120.0° |
| C24 | C23 | C22 | 119.2° | 120.1° |
| C24 | C23 | H47 | 120.4° | 120.0° |
| C23 | C24 | H48 | 119.9° | 120.0° |
| C19 | C20 | C21 | 109.8° | 109.7° |
| C20 | C19 | O18 | 112.4° | 109.2° |
| C20 | C19 | H42 | 108.7° | 109.6° |
| C20 | C19 | H43 | 108.7° | 109.5° |
| C19 | C20 | H44 | 109.9° | 109.7° |
| C20 | C21 | C22 | 107.8° | 109.5° |
| C21 | C20 | H44 | 110.1° | 109.7° |
| C20 | C21 | H45 | 109.9° | 109.5° |
| C20 | C21 | H46 | 109.9° | 109.4° |
| C16 | C17 | O18 | 107.5° | 109.2° |
| C17 | C16 | H38 | 109.5° | 109.7° |
| C17 | C16 | H39 | 109.5° | 109.7° |
| C16 | C17 | H40 | 110.0° | 109.5° |
| C16 | C17 | H41 | 109.9° | 109.5° |
| C23 | C22 | C21 | 119.3° | 120.1° |
| C22 | C23 | H47 | 120.4° | 119.9° |
| C22 | C21 | H45 | 109.9° | 109.5° |
| C22 | C21 | H46 | 109.9° | 109.4° |
| C19 | O18 | C17 | 105.8° | 114.1° |
| O18 | C19 | H42 | 108.8° | 109.5° |
| O18 | C19 | H43 | 108.7° | 109.5° |
| O18 | C17 | H40 | 110.0° | 109.5° |
| O18 | C17 | H41 | 110.0° | 109.5° |
| H36 | C15 | H37 | 109.5° | 109.5° |
| H36 | C15 | H35 | 109.5° | 109.4° |
| H37 | C15 | H35 | 109.5° | 109.4° |
| H38 | C16 | H39 | 109.5° | 109.6° |
| H40 | C17 | H41 | 109.5° | 109.6° |
| H42 | C19 | H43 | 109.4° | 109.5° |
| H45 | C21 | H46 | 109.5° | 109.5° |
| H52 | C29 | H51 | 109.4° | 109.4° |
| H52 | C29 | H53 | 109.5° | 109.5° |
| H51 | C29 | H53 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H33 | 180.0° | 180.0° |
| C12 | C11 | N10 | H32 | 180.0° | 179.7° |
| C11 | C12 | C13 | C15 | 177.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | N10 | C9 | 0.8° | 0.1° |
| C13 | C12 | C11 | N10 | 0.4° | 0.0° |
| C12 | C13 | C15 | C14 | 178.5° | 180.0° |
| C12 | C13 | C14 | C9 | 1.5° | 0.0° |
| C13 | C12 | C11 | H32 | 179.6° | 179.7° |
| C12 | C13 | C14 | H34 | 178.5° | 180.0° |
| C12 | C13 | C15 | H36 | 90.8° | 90.0° |
| C12 | C13 | C15 | H37 | 149.2° | 150.0° |
| C12 | C13 | C15 | H35 | 29.3° | 30.0° |
| C11 | N10 | C9 | C14 | 0.1° | 0.1° |
| C11 | N10 | C9 | C5 | 179.2° | 180.0° |
| N10 | C11 | C12 | H33 | 179.6° | 180.0° |
| C15 | C13 | C14 | C9 | 176.9° | 180.0° |
| C15 | C13 | C12 | H33 | 2.3° | 0.0° |
| C15 | C13 | C14 | H34 | 3.0° | 0.0° |
| C13 | C15 | H36 | H37 | 120.0° | 120.1° |
| C13 | C15 | H36 | H35 | 120.0° | 120.0° |
| C13 | C15 | H37 | H35 | 120.0° | 120.1° |
| C13 | C14 | C9 | N10 | 1.2° | 0.0° |
| C13 | C14 | C9 | H34 | 180.0° | 180.0° |
| C13 | C14 | C9 | C5 | 178.0° | 180.0° |
| C14 | C13 | C12 | H33 | 179.2° | 180.0° |
| C14 | C13 | C15 | H36 | 90.8° | 90.1° |
| C14 | C13 | C15 | H37 | 29.2° | 30.0° |
| C14 | C13 | C15 | H35 | 149.2° | 150.0° |
| N10 | C9 | C14 | C5 | 179.2° | 180.0° |
| N10 | C9 | C5 | C4 | 10.0° | 0.0° |
| N10 | C9 | C5 | N1 | 169.7° | 180.0° |
| C9 | N10 | C11 | H32 | 179.2° | 179.7° |
| N10 | C9 | C14 | H34 | 178.8° | 179.9° |
| C14 | C9 | C5 | C4 | 169.3° | 180.0° |
| C14 | C9 | C5 | N1 | 11.0° | 0.0° |
| C9 | C5 | C4 | N1 | 179.7° | 180.0° |
| C9 | C5 | C4 | C3 | 179.7° | 180.0° |
| C9 | C5 | N1 | N2 | 179.5° | 179.7° |
| C5 | C9 | C14 | H34 | 2.0° | 0.0° |
| C9 | C5 | C4 | H31 | 0.4° | 0.1° |
| C5 | C4 | C3 | H31 | 180.0° | 179.9° |
| C4 | C5 | N1 | N2 | 0.2° | 0.3° |
| C5 | C4 | C3 | N2 | 0.1° | 0.3° |
| C5 | C4 | C3 | C6 | 177.4° | 180.0° |
| N1 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | N1 | N2 | C3 | 0.3° | 0.5° |
| N1 | C5 | C4 | H31 | 179.9° | 179.9° |
| C5 | N1 | N2 | H30 | 179.7° | 180.0° |
| C4 | C3 | N2 | N1 | 0.3° | 0.5° |
| C4 | C3 | N2 | C6 | 177.5° | 179.7° |
| C4 | C3 | C6 | O8 | 40.7° | 26.3° |
| C4 | C3 | C6 | N7 | 141.2° | 153.7° |
| C4 | C3 | N2 | H30 | 179.7° | 179.9° |
| N1 | N2 | C3 | H30 | 180.0° | 179.5° |
| N1 | N2 | C3 | C6 | 177.8° | 179.8° |
| N2 | C3 | C6 | O8 | 136.2° | 154.1° |
| N2 | C3 | C6 | N7 | 41.9° | 25.9° |
| N2 | C3 | C4 | H31 | 179.9° | 179.7° |
| C3 | C6 | O8 | N7 | 178.0° | 180.0° |
| C3 | C6 | N7 | C20 | 27.8° | 173.2° |
| C3 | C6 | N7 | C16 | 168.5° | 6.9° |
| C6 | C3 | C4 | H31 | 2.6° | 0.1° |
| C6 | C3 | N2 | H30 | 2.2° | 0.3° |
| O8 | C6 | N7 | C20 | 154.2° | 6.8° |
| O8 | C6 | N7 | C16 | 9.5° | 173.1° |
| C6 | N7 | C20 | C16 | 164.5° | 180.0° |
| C6 | N7 | C20 | C19 | 142.5° | 129.5° |
| C6 | N7 | C20 | C21 | 99.2° | 9.8° |
| C6 | N7 | C16 | C17 | 141.1° | 129.5° |
| C6 | N7 | C16 | H38 | 21.1° | 9.7° |
| C6 | N7 | C16 | H39 | 98.9° | 110.8° |
| C6 | N7 | C20 | H44 | 25.1° | 110.8° |
| C29 | O28 | C27 | C26 | 5.2° | 0.0° |
| C29 | O28 | C27 | C22 | 174.6° | 179.4° |
| O28 | C29 | H52 | H51 | 120.0° | 120.0° |
| O28 | C29 | H52 | H53 | 120.0° | 120.1° |
| O28 | C29 | H51 | H53 | 120.0° | 120.0° |
| C25 | C26 | C27 | H50 | 180.0° | 179.8° |
| C26 | C25 | C24 | H49 | 180.0° | 180.0° |
| C25 | C26 | C27 | O28 | 179.8° | 180.0° |
| C25 | C26 | C27 | C22 | 0.0° | 0.5° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C26 | C25 | C24 | H48 | 179.8° | 180.0° |
| C27 | C26 | C25 | C24 | 0.2° | 0.2° |
| C26 | C27 | O28 | C22 | 179.8° | 179.4° |
| C26 | C27 | C22 | C23 | 0.1° | 0.6° |
| C26 | C27 | C22 | C21 | 179.5° | 179.8° |
| C27 | C26 | C25 | H49 | 179.9° | 179.8° |
| C25 | C24 | C23 | H48 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.0° |
| C25 | C24 | C23 | H47 | 180.0° | 179.9° |
| C24 | C25 | C26 | H50 | 179.8° | 180.0° |
| O28 | C27 | C22 | C23 | 179.9° | 180.0° |
| O28 | C27 | C22 | C21 | 0.3° | 0.3° |
| O28 | C27 | C26 | H50 | 0.2° | 0.2° |
| C27 | O28 | C29 | H52 | 180.0° | 60.0° |
| C27 | O28 | C29 | H51 | 60.0° | 60.0° |
| C27 | O28 | C29 | H53 | 60.0° | 180.0° |
| N7 | C20 | C19 | C21 | 120.6° | 119.7° |
| N7 | C20 | C19 | H44 | 118.1° | 119.8° |
| N7 | C20 | C21 | H44 | 124.7° | 120.6° |
| C20 | N7 | C16 | C17 | 53.2° | 50.6° |
| N7 | C20 | C21 | C22 | 54.5° | 177.2° |
| N7 | C20 | C19 | O18 | 63.7° | 52.3° |
| C20 | N7 | C16 | H38 | 173.2° | 170.3° |
| C20 | N7 | C16 | H39 | 66.8° | 69.2° |
| N7 | C20 | C19 | H42 | 175.8° | 67.6° |
| N7 | C20 | C19 | H43 | 56.8° | 172.2° |
| N7 | C20 | C21 | H45 | 174.3° | 57.1° |
| N7 | C20 | C21 | H46 | 65.2° | 62.9° |
| C16 | N7 | C20 | C19 | 53.0° | 50.6° |
| C16 | N7 | C20 | C21 | 65.3° | 170.2° |
| N7 | C16 | C17 | H38 | 120.0° | 119.8° |
| N7 | C16 | C17 | H39 | 120.0° | 119.8° |
| N7 | C16 | C17 | O18 | 58.4° | 52.3° |
| N7 | C16 | H38 | H39 | 120.0° | 120.5° |
| N7 | C16 | C17 | H40 | 61.3° | 172.2° |
| N7 | C16 | C17 | H41 | 178.1° | 67.6° |
| C16 | N7 | C20 | H44 | 170.4° | 69.2° |
| C27 | C22 | C23 | C24 | 0.1° | 0.3° |
| C27 | C22 | C21 | C20 | 70.5° | 88.5° |
| C27 | C22 | C23 | C21 | 179.6° | 179.7° |
| C27 | C22 | C21 | H45 | 49.2° | 31.6° |
| C27 | C22 | C21 | H46 | 169.8° | 151.5° |
| C27 | C22 | C23 | H47 | 179.9° | 179.8° |
| C22 | C27 | C26 | H50 | 179.9° | 179.7° |
| C24 | C23 | C22 | H47 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 179.5° | 180.0° |
| C23 | C24 | C25 | H49 | 179.9° | 180.0° |
| C19 | C20 | C21 | H44 | 121.2° | 120.6° |
| C19 | C20 | C21 | C22 | 168.7° | 58.3° |
| C20 | C19 | O18 | H42 | 120.5° | 120.0° |
| C20 | C19 | O18 | H43 | 120.4° | 119.9° |
| C20 | C19 | O18 | C17 | 74.4° | 62.6° |
| C20 | C19 | H42 | H43 | 118.7° | 120.1° |
| C19 | C20 | C21 | H45 | 71.6° | 61.7° |
| C19 | C20 | C21 | H46 | 48.9° | 178.2° |
| C20 | C21 | C22 | C23 | 109.1° | 91.2° |
| C20 | C21 | C22 | H45 | 119.8° | 120.1° |
| C20 | C21 | C22 | H46 | 119.7° | 120.0° |
| C21 | C20 | C19 | O18 | 56.9° | 172.0° |
| C21 | C20 | C19 | H42 | 63.5° | 52.1° |
| C21 | C20 | C19 | H43 | 177.4° | 68.1° |
| C20 | C21 | H45 | H46 | 120.7° | 120.0° |
| C16 | C17 | O18 | C19 | 66.8° | 62.6° |
| C16 | C17 | O18 | H40 | 119.7° | 119.9° |
| C16 | C17 | O18 | H41 | 119.7° | 119.9° |
| C17 | C16 | H38 | H39 | 120.0° | 120.5° |
| C16 | C17 | H40 | H41 | 120.9° | 120.2° |
| C23 | C22 | C21 | H45 | 131.2° | 148.8° |
| C23 | C22 | C21 | H46 | 10.7° | 28.8° |
| C22 | C23 | C24 | H48 | 180.0° | 180.0° |
| C22 | C21 | C20 | H44 | 70.2° | 62.3° |
| C22 | C21 | H45 | H46 | 120.8° | 120.0° |
| C21 | C22 | C23 | H47 | 0.5° | 0.1° |
| C19 | O18 | C17 | H40 | 52.9° | 177.5° |
| C19 | O18 | C17 | H41 | 173.5° | 57.4° |
| O18 | C19 | H42 | H43 | 118.7° | 120.1° |
| O18 | C19 | C20 | H44 | 178.2° | 67.4° |
| O18 | C17 | C16 | H38 | 178.4° | 172.1° |
| O18 | C17 | C16 | H39 | 61.6° | 67.5° |
| O18 | C17 | H40 | H41 | 121.0° | 120.1° |
| C17 | O18 | C19 | H42 | 165.2° | 57.4° |
| C17 | O18 | C19 | H43 | 46.1° | 177.5° |
| H32 | C11 | C12 | H33 | 0.4° | 0.3° |
| H36 | C15 | H37 | H35 | 120.0° | 119.9° |
| H38 | C16 | C17 | H40 | 58.7° | 68.1° |
| H38 | C16 | C17 | H41 | 61.9° | 52.2° |
| H39 | C16 | C17 | H40 | 178.7° | 52.4° |
| H39 | C16 | C17 | H41 | 58.1° | 172.6° |
| H42 | C19 | C20 | H44 | 57.8° | 172.6° |
| H43 | C19 | C20 | H44 | 61.3° | 52.5° |
| H44 | C20 | C21 | H45 | 49.6° | 177.7° |
| H44 | C20 | C21 | H46 | 170.1° | 57.7° |
| H47 | C23 | C24 | H48 | 0.0° | 0.0° |
| H48 | C24 | C25 | H49 | 0.1° | 0.0° |
| H49 | C25 | C26 | H50 | 0.2° | 0.1° |
| H52 | C29 | H51 | H53 | 120.0° | 120.0° |
