O4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O10 | sing | 1.43Å | 1.47Å | |
| C13 | C5 | sing | 1.51Å | 1.47Å | |
| O10 | C9 | sing | 1.35Å | 1.38Å | |
| C7 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N4 | doub | 1.31Å | 1.37Å | Aromatic |
| C5 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | N1 | sing | 1.41Å | 1.38Å | Aromatic |
| C21 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.44Å | |
| C2 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| C3 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| C25 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| O20 | C8 | doub | 1.21Å | 1.21Å | |
| C14 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C28 | sing | 1.51Å | 1.51Å | |
| C24 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C6 | sing | 1.51Å | 1.55Å | |
| C8 | N15 | sing | 1.35Å | 1.40Å | |
| C22 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| N15 | C17 | sing | 1.40Å | 1.45Å | |
| C17 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | O19 | sing | 1.36Å | 1.31Å | |
| C16 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| O19 | C27 | sing | 1.43Å | 1.46Å | |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | O18 | sing | 1.36Å | 1.36Å | |
| C27 | C26 | sing | 1.54Å | 1.54Å | |
| O18 | C26 | sing | 1.43Å | 1.38Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| C7 | H31 | sing | 1.08Å | 1.08Å | |
| N15 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C13 | C5 | 109.6° | 109.3° |
| C13 | O10 | C9 | 118.1° | 120.7° |
| O10 | C13 | H33 | 109.4° | 109.5° |
| O10 | C13 | H34 | 109.5° | 109.5° |
| C13 | C5 | C7 | 131.1° | 131.3° |
| C13 | C5 | C2 | 120.3° | 121.0° |
| C5 | C13 | H33 | 109.5° | 109.0° |
| C5 | C13 | H34 | 109.4° | 109.9° |
| O10 | C9 | C21 | 115.1° | 120.7° |
| O10 | C9 | C3 | 124.1° | 120.5° |
| C5 | C7 | N4 | 108.9° | 108.5° |
| C7 | C5 | C2 | 108.5° | 107.7° |
| C5 | C7 | H31 | 125.5° | 125.8° |
| C7 | N4 | N1 | 106.1° | 108.6° |
| N4 | C7 | H31 | 125.6° | 125.7° |
| C5 | C2 | C3 | 122.2° | 119.2° |
| C5 | C2 | N1 | 104.6° | 107.7° |
| C21 | C9 | C3 | 120.7° | 118.8° |
| C9 | C21 | C25 | 119.5° | 120.1° |
| C9 | C21 | H37 | 120.3° | 119.9° |
| C9 | C3 | C2 | 112.6° | 116.3° |
| C9 | C3 | C14 | 118.7° | 120.7° |
| N4 | N1 | C2 | 111.8° | 107.5° |
| N4 | N1 | C6 | 120.2° | 126.2° |
| C21 | C25 | C23 | 121.2° | 120.8° |
| C25 | C21 | H37 | 120.3° | 119.9° |
| C21 | C25 | H40 | 119.4° | 119.6° |
| C3 | C2 | N1 | 133.2° | 133.1° |
| C2 | C3 | C14 | 128.6° | 123.0° |
| C2 | N1 | C6 | 128.0° | 126.3° |
| C3 | C14 | C23 | 119.3° | 119.6° |
| C3 | C14 | H35 | 120.4° | 120.2° |
| N1 | C6 | C8 | 107.9° | 109.5° |
| N1 | C6 | H29 | 109.9° | 109.5° |
| N1 | C6 | H30 | 109.9° | 109.5° |
| C25 | C23 | C14 | 120.5° | 120.0° |
| C25 | C23 | C28 | 119.7° | 120.0° |
| C23 | C25 | H40 | 119.4° | 119.6° |
| O20 | C8 | C6 | 122.3° | 120.0° |
| O20 | C8 | N15 | 121.7° | 120.0° |
| C14 | C23 | C28 | 119.6° | 120.0° |
| C23 | C14 | H35 | 120.3° | 120.2° |
| C23 | C28 | H46 | 109.5° | 109.4° |
| C23 | C28 | H47 | 109.5° | 109.5° |
| C23 | C28 | H45 | 109.5° | 109.5° |
| C22 | C24 | C17 | 119.6° | 120.1° |
| C24 | C22 | C16 | 118.2° | 120.2° |
| C24 | C22 | H38 | 120.9° | 119.9° |
| C22 | C24 | H39 | 120.2° | 120.0° |
| C24 | C17 | N15 | 120.7° | 120.0° |
| C24 | C17 | C12 | 120.8° | 119.9° |
| C17 | C24 | H39 | 120.2° | 119.9° |
| C6 | C8 | N15 | 116.0° | 120.0° |
| C8 | C6 | H29 | 109.9° | 109.5° |
| C8 | C6 | H30 | 109.9° | 109.5° |
| C8 | N15 | C17 | 122.2° | 120.0° |
| C8 | N15 | H36 | 118.9° | 119.9° |
| C22 | C16 | O19 | 115.3° | 119.3° |
| C22 | C16 | C11 | 119.5° | 119.9° |
| C16 | C22 | H38 | 120.9° | 119.9° |
| N15 | C17 | C12 | 118.5° | 120.1° |
| C17 | N15 | H36 | 118.9° | 120.0° |
| C17 | C12 | C11 | 119.1° | 120.0° |
| C17 | C12 | H32 | 120.5° | 120.0° |
| O19 | C16 | C11 | 125.3° | 120.8° |
| C16 | O19 | C27 | 111.9° | 116.7° |
| C16 | C11 | C12 | 122.8° | 119.9° |
| C16 | C11 | O18 | 123.2° | 120.8° |
| O19 | C27 | C26 | 108.3° | 108.1° |
| O19 | C27 | H44 | 109.8° | 109.8° |
| O19 | C27 | H43 | 109.8° | 109.8° |
| C12 | C11 | O18 | 114.1° | 119.3° |
| C11 | C12 | H32 | 120.4° | 120.0° |
| C11 | O18 | C26 | 108.1° | 116.7° |
| C27 | C26 | O18 | 109.8° | 108.0° |
| C27 | C26 | H42 | 109.4° | 109.7° |
| C27 | C26 | H41 | 109.4° | 109.7° |
| C26 | C27 | H44 | 109.7° | 109.7° |
| C26 | C27 | H43 | 109.8° | 109.7° |
| O18 | C26 | H42 | 109.3° | 110.0° |
| O18 | C26 | H41 | 109.4° | 109.6° |
| H33 | C13 | H34 | 109.5° | 109.6° |
| H42 | C26 | H41 | 109.5° | 109.7° |
| H44 | C27 | H43 | 109.5° | 109.7° |
| H46 | C28 | H47 | 109.4° | 109.5° |
| H46 | C28 | H45 | 109.5° | 109.5° |
| H47 | C28 | H45 | 109.5° | 109.5° |
| H29 | C6 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C13 | C5 | H33 | 120.0° | 119.7° |
| O10 | C13 | C5 | H34 | 120.0° | 120.2° |
| O10 | C13 | C5 | C7 | 149.6° | 154.0° |
| O10 | C13 | C5 | C2 | 29.5° | 26.0° |
| C13 | O10 | C9 | C21 | 153.9° | 148.6° |
| C13 | O10 | C9 | C3 | 22.8° | 32.6° |
| O10 | C13 | H33 | H34 | 120.0° | 120.2° |
| C5 | C13 | O10 | C9 | 40.0° | 42.6° |
| C13 | C5 | C7 | C2 | 179.2° | 180.0° |
| C13 | C5 | C7 | N4 | 179.1° | 179.9° |
| C13 | C5 | C2 | C3 | 0.9° | 0.3° |
| C13 | C5 | C2 | N1 | 179.4° | 179.9° |
| C5 | C13 | H33 | H34 | 119.9° | 120.3° |
| C13 | C5 | C7 | H31 | 0.9° | 0.2° |
| O10 | C9 | C21 | C3 | 176.9° | 178.7° |
| O10 | C9 | C21 | C25 | 174.8° | 178.0° |
| O10 | C9 | C3 | C2 | 7.8° | 2.4° |
| O10 | C9 | C3 | C14 | 174.2° | 177.7° |
| C9 | O10 | C13 | H33 | 80.1° | 76.8° |
| C9 | O10 | C13 | H34 | 160.0° | 163.0° |
| O10 | C9 | C21 | H37 | 5.2° | 1.9° |
| C5 | C7 | N4 | H31 | 180.0° | 179.9° |
| C5 | C7 | N4 | N1 | 0.2° | 0.1° |
| C7 | C5 | C2 | C3 | 178.4° | 179.7° |
| C7 | C5 | C2 | N1 | 0.1° | 0.0° |
| C7 | C5 | C13 | H33 | 90.4° | 86.3° |
| C7 | C5 | C13 | H34 | 29.5° | 33.8° |
| N4 | C7 | C5 | C2 | 0.0° | 0.1° |
| C7 | N4 | N1 | C2 | 0.3° | 0.1° |
| C7 | N4 | N1 | C6 | 178.4° | 179.9° |
| C5 | C2 | C3 | C9 | 18.9° | 12.8° |
| C5 | C2 | N1 | N4 | 0.2° | 0.1° |
| C5 | C2 | C3 | N1 | 178.0° | 179.7° |
| C5 | C2 | C3 | C14 | 163.4° | 167.1° |
| C5 | C2 | N1 | C6 | 178.3° | 180.0° |
| C2 | C5 | C13 | H33 | 90.5° | 93.7° |
| C2 | C5 | C13 | H34 | 149.6° | 146.2° |
| C2 | C5 | C7 | H31 | 179.9° | 179.8° |
| C9 | C21 | C25 | H37 | 180.0° | 179.9° |
| C21 | C9 | C3 | C2 | 175.6° | 178.8° |
| C21 | C9 | C3 | C14 | 2.4° | 1.0° |
| C9 | C21 | C25 | C23 | 0.2° | 0.0° |
| C9 | C21 | C25 | H40 | 179.7° | 180.0° |
| C3 | C9 | C21 | C25 | 2.1° | 0.7° |
| C9 | C3 | C2 | C14 | 177.7° | 179.9° |
| C9 | C3 | C2 | N1 | 159.2° | 166.9° |
| C9 | C3 | C14 | C23 | 0.4° | 0.6° |
| C9 | C3 | C14 | H35 | 179.6° | 179.4° |
| C3 | C9 | C21 | H37 | 177.9° | 179.3° |
| N4 | N1 | C2 | C3 | 178.0° | 179.8° |
| N4 | N1 | C2 | C6 | 178.5° | 179.9° |
| N4 | N1 | C6 | C8 | 88.7° | 91.5° |
| N4 | N1 | C6 | H29 | 31.1° | 28.5° |
| N4 | N1 | C6 | H30 | 151.6° | 148.5° |
| N1 | N4 | C7 | H31 | 179.8° | 179.8° |
| C21 | C25 | C23 | H40 | 180.0° | 180.0° |
| C21 | C25 | C23 | C14 | 2.2° | 0.4° |
| C21 | C25 | C23 | C28 | 173.9° | 179.6° |
| C3 | C2 | N1 | C6 | 3.4° | 0.3° |
| C2 | C3 | C14 | C23 | 177.2° | 179.3° |
| C2 | C3 | C14 | H35 | 2.8° | 0.8° |
| N1 | C2 | C3 | C14 | 18.6° | 13.2° |
| C2 | N1 | C6 | C8 | 89.7° | 88.4° |
| C2 | N1 | C6 | H29 | 150.5° | 151.6° |
| C2 | N1 | C6 | H30 | 30.0° | 31.6° |
| C3 | C14 | C23 | C25 | 1.9° | 0.1° |
| C3 | C14 | C23 | H35 | 180.0° | 180.0° |
| C3 | C14 | C23 | C28 | 174.3° | 179.9° |
| N1 | C6 | C8 | O20 | 32.2° | 0.1° |
| N1 | C6 | C8 | H29 | 119.8° | 120.0° |
| N1 | C6 | C8 | H30 | 119.8° | 120.0° |
| N1 | C6 | C8 | N15 | 148.9° | 180.0° |
| N1 | C6 | H29 | H30 | 120.7° | 120.0° |
| C25 | C23 | C14 | C28 | 176.1° | 180.0° |
| C25 | C23 | C14 | H35 | 178.1° | 179.9° |
| C23 | C25 | C21 | H37 | 179.7° | 180.0° |
| C25 | C23 | C28 | H46 | 88.1° | 90.0° |
| C25 | C23 | C28 | H47 | 151.9° | 30.0° |
| C25 | C23 | C28 | H45 | 31.9° | 150.1° |
| O20 | C8 | C6 | N15 | 178.9° | 179.9° |
| O20 | C8 | N15 | C17 | 7.1° | 5.1° |
| O20 | C8 | C6 | H29 | 152.0° | 120.0° |
| O20 | C8 | C6 | H30 | 87.5° | 120.0° |
| O20 | C8 | N15 | H36 | 172.9° | 174.9° |
| C14 | C23 | C25 | H40 | 177.8° | 179.6° |
| C14 | C23 | C28 | H46 | 88.1° | 90.0° |
| C14 | C23 | C28 | H47 | 31.9° | 150.0° |
| C14 | C23 | C28 | H45 | 151.9° | 30.0° |
| C28 | C23 | C14 | H35 | 5.7° | 0.0° |
| C28 | C23 | C25 | H40 | 6.1° | 0.4° |
| C23 | C28 | H46 | H47 | 120.0° | 120.0° |
| C23 | C28 | H46 | H45 | 120.0° | 120.0° |
| C23 | C28 | H47 | H45 | 120.0° | 120.0° |
| C22 | C24 | C17 | H39 | 180.0° | 179.8° |
| C24 | C22 | C16 | H38 | 180.0° | 179.9° |
| C22 | C24 | C17 | N15 | 179.8° | 179.9° |
| C22 | C24 | C17 | C12 | 0.5° | 0.2° |
| C24 | C22 | C16 | O19 | 178.5° | 179.9° |
| C24 | C22 | C16 | C11 | 0.8° | 0.1° |
| C24 | C17 | N15 | C8 | 56.7° | 146.9° |
| C17 | C24 | C22 | C16 | 0.1° | 0.2° |
| C24 | C17 | N15 | C12 | 179.3° | 180.0° |
| C24 | C17 | C12 | C11 | 0.0° | 0.0° |
| C24 | C17 | C12 | H32 | 180.0° | 180.0° |
| C17 | C24 | C22 | H38 | 179.9° | 179.7° |
| C24 | C17 | N15 | H36 | 123.3° | 33.1° |
| C6 | C8 | N15 | C17 | 171.8° | 174.8° |
| C8 | C6 | H29 | H30 | 120.7° | 120.0° |
| C6 | C8 | N15 | H36 | 8.2° | 5.1° |
| C8 | N15 | C17 | H36 | 180.0° | 180.0° |
| C8 | N15 | C17 | C12 | 122.6° | 33.1° |
| N15 | C8 | C6 | H29 | 29.1° | 60.0° |
| N15 | C8 | C6 | H30 | 91.4° | 60.0° |
| C22 | C16 | O19 | C11 | 179.3° | 179.9° |
| C22 | C16 | O19 | C27 | 170.1° | 162.9° |
| C22 | C16 | C11 | C12 | 1.4° | 0.1° |
| C22 | C16 | C11 | O18 | 177.9° | 179.9° |
| C16 | C22 | C24 | H39 | 179.9° | 180.0° |
| N15 | C17 | C12 | C11 | 179.3° | 180.0° |
| N15 | C17 | C12 | H32 | 0.7° | 0.1° |
| N15 | C17 | C24 | H39 | 0.2° | 0.0° |
| C17 | C12 | C11 | C16 | 1.0° | 0.1° |
| C17 | C12 | C11 | H32 | 180.0° | 180.0° |
| C17 | C12 | C11 | O18 | 178.3° | 179.9° |
| C12 | C17 | C24 | H39 | 179.5° | 180.0° |
| C12 | C17 | N15 | H36 | 57.4° | 146.9° |
| O19 | C16 | C11 | C12 | 177.9° | 180.0° |
| O19 | C16 | C11 | O18 | 2.9° | 0.2° |
| C16 | O19 | C27 | C26 | 38.7° | 46.3° |
| O19 | C16 | C22 | H38 | 1.5° | 0.2° |
| C16 | O19 | C27 | H44 | 81.1° | 73.3° |
| C16 | O19 | C27 | H43 | 158.5° | 166.0° |
| C11 | C16 | O19 | C27 | 10.6° | 17.1° |
| C16 | C11 | C12 | O18 | 179.3° | 179.8° |
| C16 | C11 | O18 | C26 | 27.2° | 17.4° |
| C16 | C11 | C12 | H32 | 179.0° | 179.8° |
| C11 | C16 | C22 | H38 | 179.2° | 179.8° |
| O19 | C27 | C26 | H44 | 119.8° | 119.7° |
| O19 | C27 | C26 | H43 | 119.8° | 119.7° |
| O19 | C27 | C26 | O18 | 65.4° | 60.0° |
| O19 | C27 | C26 | H42 | 174.5° | 59.9° |
| O19 | C27 | C26 | H41 | 54.6° | 179.5° |
| O19 | C27 | H44 | H43 | 120.5° | 120.8° |
| C12 | C11 | O18 | C26 | 153.5° | 162.8° |
| C11 | O18 | C26 | C27 | 56.3° | 46.6° |
| O18 | C11 | C12 | H32 | 1.7° | 0.1° |
| C11 | O18 | C26 | H42 | 176.4° | 73.2° |
| C11 | O18 | C26 | H41 | 63.7° | 166.1° |
| C27 | C26 | O18 | H42 | 120.1° | 119.8° |
| C27 | C26 | O18 | H41 | 120.0° | 119.5° |
| C27 | C26 | H42 | H41 | 119.9° | 120.6° |
| C26 | C27 | H44 | H43 | 120.6° | 120.6° |
| O18 | C26 | H42 | H41 | 119.8° | 120.6° |
| O18 | C26 | C27 | H44 | 54.4° | 59.6° |
| O18 | C26 | C27 | H43 | 174.8° | 179.8° |
| H37 | C21 | C25 | H40 | 0.3° | 0.0° |
| H38 | C22 | C24 | H39 | 0.1° | 0.1° |
| H42 | C26 | C27 | H44 | 65.6° | 179.6° |
| H42 | C26 | C27 | H43 | 54.7° | 59.8° |
| H41 | C26 | C27 | H44 | 174.4° | 59.8° |
| H41 | C26 | C27 | H43 | 65.2° | 60.8° |
| H46 | C28 | H47 | H45 | 120.0° | 120.0° |
