A1IV2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O15 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| O15 | C14 | sing | 1.43Å | 1.43Å | |
| C17 | N12 | sing | 1.47Å | 1.46Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C11 | sing | 1.47Å | 1.46Å | |
| C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C7 | C9 | sing | 1.47Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C18 | doub | 1.34Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N20 | sing | 1.38Å | 1.38Å | Aromatic |
| CL30 | C29 | sing | 1.74Å | 1.72Å | |
| C18 | N20 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| N20 | C21 | sing | 1.35Å | 1.42Å | |
| C21 | O22 | doub | 1.22Å | 1.21Å | |
| C21 | C23 | sing | 1.48Å | 1.49Å | |
| C29 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| CL28 | C27 | sing | 1.74Å | 1.73Å | |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.08Å | 1.08Å | |
| C8 | H36 | sing | 1.08Å | 1.08Å | |
| C10 | H37 | sing | 1.09Å | 1.10Å | |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| C11 | H39 | sing | 1.09Å | 1.10Å | |
| C11 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H41 | sing | 1.09Å | 1.10Å | |
| C13 | H42 | sing | 1.09Å | 1.10Å | |
| C14 | H44 | sing | 1.09Å | 1.10Å | |
| C14 | H43 | sing | 1.09Å | 1.10Å | |
| C16 | H45 | sing | 1.09Å | 1.10Å | |
| C16 | H46 | sing | 1.09Å | 1.10Å | |
| C19 | H50 | sing | 1.09Å | 1.10Å | |
| C19 | H49 | sing | 1.09Å | 1.10Å | |
| C19 | H51 | sing | 1.09Å | 1.10Å | |
| C24 | H52 | sing | 1.08Å | 1.08Å | |
| C25 | H53 | sing | 1.08Å | 1.08Å | |
| C26 | H54 | sing | 1.08Å | 1.08Å | |
| C17 | H47 | sing | 1.09Å | 1.10Å | |
| C17 | H48 | sing | 1.09Å | 1.10Å | |
| C4 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C16 | C17 | 111.0° | 109.3° |
| C16 | O15 | C14 | 110.1° | 113.7° |
| O15 | C16 | H45 | 109.1° | 109.5° |
| O15 | C16 | H46 | 109.1° | 109.5° |
| C16 | C17 | N12 | 110.5° | 109.2° |
| C17 | C16 | H45 | 109.1° | 109.5° |
| C17 | C16 | H46 | 109.1° | 109.5° |
| C16 | C17 | H47 | 109.2° | 109.5° |
| C16 | C17 | H48 | 109.2° | 109.5° |
| C1 | O2 | C3 | 120.1° | 117.0° |
| O2 | C1 | H32 | 109.5° | 109.5° |
| O2 | C1 | H31 | 109.5° | 109.5° |
| O2 | C1 | H33 | 109.5° | 109.5° |
| O15 | C14 | C13 | 110.6° | 109.2° |
| O15 | C14 | H44 | 109.2° | 109.5° |
| O15 | C14 | H43 | 109.2° | 109.5° |
| C17 | N12 | C13 | 110.2° | 110.7° |
| C17 | N12 | C11 | 112.0° | 111.0° |
| N12 | C17 | H47 | 109.2° | 109.5° |
| N12 | C17 | H48 | 109.2° | 109.5° |
| O2 | C3 | C8 | 122.1° | 119.9° |
| O2 | C3 | C4 | 117.9° | 119.9° |
| C14 | C13 | N12 | 110.1° | 109.3° |
| C14 | C13 | H41 | 109.3° | 109.5° |
| C14 | C13 | H42 | 109.3° | 109.4° |
| C13 | C14 | H44 | 109.2° | 109.5° |
| C13 | C14 | H43 | 109.2° | 109.5° |
| C13 | N12 | C11 | 111.8° | 111.0° |
| N12 | C13 | H41 | 109.4° | 109.5° |
| N12 | C13 | H42 | 109.3° | 109.5° |
| N12 | C11 | C10 | 112.4° | 109.5° |
| N12 | C11 | H39 | 108.8° | 109.5° |
| N12 | C11 | H40 | 108.8° | 109.4° |
| C8 | C3 | C4 | 119.9° | 120.2° |
| C3 | C8 | C7 | 120.4° | 119.7° |
| C3 | C8 | H36 | 119.8° | 120.2° |
| C3 | C4 | C5 | 120.8° | 120.6° |
| C3 | C4 | H34 | 119.6° | 119.7° |
| C11 | C10 | C9 | 113.8° | 109.5° |
| C11 | C10 | H37 | 108.4° | 109.4° |
| C11 | C10 | H38 | 108.4° | 109.5° |
| C10 | C11 | H39 | 108.7° | 109.5° |
| C10 | C11 | H40 | 108.7° | 109.4° |
| C8 | C7 | C9 | 133.8° | 133.9° |
| C8 | C7 | C6 | 118.9° | 120.0° |
| C7 | C8 | H36 | 119.8° | 120.1° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H35 | 120.2° | 120.0° |
| C5 | C4 | H34 | 119.6° | 119.8° |
| C10 | C9 | C7 | 125.4° | 126.4° |
| C10 | C9 | C18 | 126.5° | 126.4° |
| C9 | C10 | H37 | 108.4° | 109.5° |
| C9 | C10 | H38 | 108.4° | 109.5° |
| C9 | C7 | C6 | 107.3° | 106.1° |
| C7 | C9 | C18 | 108.2° | 107.2° |
| C7 | C6 | C5 | 120.4° | 119.6° |
| C7 | C6 | N20 | 108.6° | 107.1° |
| C9 | C18 | N20 | 107.9° | 109.9° |
| C9 | C18 | C19 | 126.3° | 125.1° |
| C5 | C6 | N20 | 131.0° | 133.3° |
| C6 | C5 | H35 | 120.2° | 120.0° |
| C6 | N20 | C18 | 108.1° | 109.7° |
| C6 | N20 | C21 | 123.4° | 125.2° |
| CL30 | C29 | C23 | 120.1° | 120.1° |
| CL30 | C29 | C27 | 120.4° | 120.1° |
| N20 | C18 | C19 | 125.8° | 125.0° |
| C18 | N20 | C21 | 128.5° | 125.2° |
| C18 | C19 | H50 | 109.5° | 109.5° |
| C18 | C19 | H49 | 109.5° | 109.4° |
| C18 | C19 | H51 | 109.5° | 109.4° |
| N20 | C21 | O22 | 119.5° | 120.0° |
| N20 | C21 | C23 | 120.6° | 120.0° |
| O22 | C21 | C23 | 119.9° | 120.0° |
| C21 | C23 | C29 | 120.9° | 120.1° |
| C21 | C23 | C24 | 119.7° | 120.2° |
| C23 | C29 | C27 | 119.5° | 119.8° |
| C29 | C23 | C24 | 119.4° | 119.7° |
| C29 | C27 | CL28 | 120.5° | 120.0° |
| C29 | C27 | C26 | 120.4° | 120.1° |
| CL28 | C27 | C26 | 119.1° | 119.9° |
| C23 | C24 | C25 | 120.5° | 119.9° |
| C23 | C24 | H52 | 119.7° | 120.1° |
| C27 | C26 | C25 | 120.4° | 120.3° |
| C27 | C26 | H54 | 119.8° | 119.8° |
| C24 | C25 | C26 | 119.8° | 120.2° |
| C25 | C24 | H52 | 119.8° | 120.1° |
| C24 | C25 | H53 | 120.1° | 119.9° |
| C26 | C25 | H53 | 120.1° | 119.9° |
| C25 | C26 | H54 | 119.8° | 119.8° |
| H32 | C1 | H31 | 109.5° | 109.4° |
| H32 | C1 | H33 | 109.5° | 109.5° |
| H31 | C1 | H33 | 109.5° | 109.5° |
| H37 | C10 | H38 | 109.4° | 109.5° |
| H39 | C11 | H40 | 109.5° | 109.5° |
| H41 | C13 | H42 | 109.5° | 109.5° |
| H44 | C14 | H43 | 109.5° | 109.6° |
| H45 | C16 | H46 | 109.5° | 109.6° |
| H50 | C19 | H49 | 109.5° | 109.5° |
| H50 | C19 | H51 | 109.5° | 109.5° |
| H49 | C19 | H51 | 109.5° | 109.5° |
| H47 | C17 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C16 | C17 | H45 | 120.3° | 119.9° |
| O15 | C16 | C17 | H46 | 120.2° | 120.0° |
| O15 | C16 | C17 | N12 | 56.9° | 56.9° |
| C16 | O15 | C14 | C13 | 59.8° | 58.7° |
| C16 | O15 | C14 | H44 | 180.0° | 61.2° |
| C16 | O15 | C14 | H43 | 60.4° | 178.6° |
| O15 | C16 | H45 | H46 | 119.3° | 120.2° |
| O15 | C16 | C17 | H47 | 177.1° | 176.8° |
| O15 | C16 | C17 | H48 | 63.2° | 63.1° |
| C17 | C16 | O15 | C14 | 59.0° | 58.7° |
| C16 | C17 | N12 | H47 | 120.2° | 120.0° |
| C16 | C17 | N12 | H48 | 120.2° | 120.0° |
| C16 | C17 | N12 | C13 | 55.3° | 58.6° |
| C16 | C17 | N12 | C11 | 179.6° | 177.7° |
| C17 | C16 | H45 | H46 | 119.3° | 120.1° |
| C16 | C17 | H47 | H48 | 119.5° | 120.2° |
| C1 | O2 | C3 | C8 | 1.6° | 180.0° |
| C1 | O2 | C3 | C4 | 178.6° | 0.2° |
| O2 | C1 | H32 | H31 | 120.0° | 120.0° |
| O2 | C1 | H32 | H33 | 120.0° | 120.0° |
| O2 | C1 | H31 | H33 | 120.0° | 120.0° |
| O15 | C14 | C13 | H44 | 120.2° | 119.9° |
| O15 | C14 | C13 | H43 | 120.2° | 119.9° |
| O15 | C14 | C13 | N12 | 58.5° | 56.9° |
| O15 | C14 | C13 | H41 | 61.6° | 63.1° |
| O15 | C14 | C13 | H42 | 178.6° | 176.9° |
| O15 | C14 | H44 | H43 | 119.5° | 120.1° |
| C14 | O15 | C16 | H45 | 61.2° | 178.6° |
| C14 | O15 | C16 | H46 | 179.2° | 61.2° |
| C17 | N12 | C13 | C14 | 56.0° | 58.7° |
| C17 | N12 | C13 | C11 | 125.3° | 123.8° |
| C17 | N12 | C11 | C10 | 163.7° | 170.0° |
| C17 | N12 | C11 | H39 | 43.2° | 70.0° |
| C17 | N12 | C11 | H40 | 75.9° | 50.1° |
| C17 | N12 | C13 | H41 | 64.1° | 61.3° |
| C17 | N12 | C13 | H42 | 176.1° | 178.6° |
| N12 | C17 | C16 | H45 | 63.3° | 176.8° |
| N12 | C17 | C16 | H46 | 177.2° | 63.1° |
| N12 | C17 | H47 | H48 | 119.5° | 120.1° |
| O2 | C3 | C8 | C4 | 179.8° | 179.8° |
| O2 | C3 | C8 | C7 | 179.9° | 179.7° |
| O2 | C3 | C4 | C5 | 180.0° | 179.7° |
| C3 | O2 | C1 | H32 | 180.0° | 60.0° |
| C3 | O2 | C1 | H31 | 60.0° | 60.0° |
| C3 | O2 | C1 | H33 | 60.0° | 180.0° |
| O2 | C3 | C8 | H36 | 0.1° | 0.2° |
| O2 | C3 | C4 | H34 | 0.0° | 0.3° |
| C14 | C13 | N12 | H41 | 120.1° | 120.0° |
| C14 | C13 | N12 | H42 | 120.1° | 119.9° |
| C14 | C13 | N12 | C11 | 178.8° | 177.6° |
| C14 | C13 | H41 | H42 | 119.7° | 120.0° |
| C13 | C14 | H44 | H43 | 119.5° | 120.2° |
| C13 | N12 | C11 | C10 | 72.1° | 66.4° |
| C13 | N12 | C11 | H39 | 167.5° | 53.6° |
| C13 | N12 | C11 | H40 | 48.4° | 173.7° |
| N12 | C13 | H41 | H42 | 119.8° | 120.1° |
| N12 | C13 | C14 | H44 | 178.7° | 63.0° |
| N12 | C13 | C14 | H43 | 61.7° | 176.8° |
| C13 | N12 | C17 | H47 | 175.4° | 178.5° |
| C13 | N12 | C17 | H48 | 64.9° | 61.4° |
| N12 | C11 | C10 | H39 | 120.4° | 120.1° |
| N12 | C11 | C10 | H40 | 120.5° | 119.9° |
| N12 | C11 | C10 | C9 | 162.4° | 180.0° |
| N12 | C11 | C10 | H37 | 76.9° | 60.1° |
| N12 | C11 | C10 | H38 | 41.8° | 60.0° |
| N12 | C11 | H39 | H40 | 118.7° | 120.0° |
| C11 | N12 | C13 | H41 | 61.2° | 62.4° |
| C11 | N12 | C13 | H42 | 58.7° | 57.7° |
| C11 | N12 | C17 | H47 | 59.4° | 57.7° |
| C11 | N12 | C17 | H48 | 60.3° | 62.4° |
| C3 | C8 | C7 | H36 | 180.0° | 179.9° |
| C8 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C8 | C7 | C9 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 0.7° | 0.1° |
| C8 | C3 | C4 | H34 | 179.8° | 179.9° |
| C4 | C3 | C8 | C7 | 0.3° | 0.1° |
| C3 | C4 | C5 | H34 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | H35 | 179.6° | 180.0° |
| C4 | C3 | C8 | H36 | 179.7° | 180.0° |
| C11 | C10 | C9 | H37 | 120.7° | 119.9° |
| C11 | C10 | C9 | H38 | 120.7° | 120.0° |
| C11 | C10 | C9 | C7 | 89.9° | 90.0° |
| C11 | C10 | C9 | C18 | 90.4° | 90.0° |
| C11 | C10 | H37 | H38 | 118.0° | 120.1° |
| C10 | C11 | H39 | H40 | 118.6° | 120.0° |
| C8 | C7 | C9 | C10 | 0.0° | 0.1° |
| C8 | C7 | C9 | C6 | 179.4° | 179.9° |
| C8 | C7 | C9 | C18 | 179.8° | 179.9° |
| C8 | C7 | C6 | C5 | 0.9° | 0.1° |
| C8 | C7 | C6 | N20 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C4 | C5 | C6 | H35 | 180.0° | 179.9° |
| C4 | C5 | C6 | N20 | 179.0° | 180.0° |
| C10 | C9 | C7 | C18 | 179.7° | 180.0° |
| C10 | C9 | C7 | C6 | 179.4° | 180.0° |
| C10 | C9 | C18 | N20 | 179.8° | 180.0° |
| C10 | C9 | C18 | C19 | 0.3° | 0.1° |
| C9 | C10 | H37 | H38 | 118.0° | 120.0° |
| C9 | C10 | C11 | H39 | 42.0° | 60.0° |
| C9 | C10 | C11 | H40 | 77.1° | 60.0° |
| C9 | C7 | C6 | C5 | 179.6° | 180.0° |
| C9 | C7 | C6 | N20 | 1.1° | 0.1° |
| C7 | C9 | C18 | N20 | 0.4° | 0.0° |
| C7 | C9 | C18 | C19 | 179.9° | 180.0° |
| C9 | C7 | C8 | H36 | 0.0° | 0.1° |
| C7 | C9 | C10 | H37 | 149.4° | 30.0° |
| C7 | C9 | C10 | H38 | 30.7° | 150.0° |
| C6 | C7 | C9 | C18 | 0.4° | 0.0° |
| C7 | C6 | C5 | N20 | 178.2° | 179.9° |
| C7 | C6 | N20 | C18 | 1.3° | 0.0° |
| C7 | C6 | N20 | C21 | 179.7° | 180.0° |
| C7 | C6 | C5 | H35 | 179.2° | 180.0° |
| C6 | C7 | C8 | H36 | 179.3° | 180.0° |
| C9 | C18 | N20 | C6 | 1.1° | 0.0° |
| C9 | C18 | N20 | C19 | 179.5° | 180.0° |
| C9 | C18 | N20 | C21 | 179.3° | 180.0° |
| C18 | C9 | C10 | H37 | 30.3° | 150.1° |
| C18 | C9 | C10 | H38 | 149.0° | 30.0° |
| C9 | C18 | C19 | H50 | 90.3° | 90.0° |
| C9 | C18 | C19 | H49 | 149.7° | 30.0° |
| C9 | C18 | C19 | H51 | 29.7° | 150.0° |
| C5 | C6 | N20 | C18 | 179.7° | 180.0° |
| C5 | C6 | N20 | C21 | 2.0° | 0.1° |
| C6 | C5 | C4 | H34 | 179.6° | 179.9° |
| C6 | N20 | C18 | C21 | 178.2° | 180.0° |
| C6 | N20 | C18 | C19 | 179.4° | 179.9° |
| C6 | N20 | C21 | O22 | 12.8° | 85.2° |
| C6 | N20 | C21 | C23 | 167.5° | 94.8° |
| N20 | C6 | C5 | H35 | 1.1° | 0.1° |
| CL30 | C29 | C23 | C21 | 0.0° | 0.1° |
| CL30 | C29 | C23 | C27 | 179.8° | 179.8° |
| CL30 | C29 | C27 | CL28 | 0.1° | 0.1° |
| CL30 | C29 | C23 | C24 | 180.0° | 179.6° |
| CL30 | C29 | C27 | C26 | 179.9° | 179.7° |
| C18 | N20 | C21 | O22 | 165.1° | 94.9° |
| C18 | N20 | C21 | C23 | 14.5° | 85.1° |
| N20 | C18 | C19 | H50 | 90.3° | 90.0° |
| N20 | C18 | C19 | H49 | 29.7° | 150.0° |
| N20 | C18 | C19 | H51 | 149.7° | 30.1° |
| C19 | C18 | N20 | C21 | 1.2° | 0.0° |
| C18 | C19 | H50 | H49 | 120.0° | 120.0° |
| C18 | C19 | H50 | H51 | 120.0° | 120.0° |
| C18 | C19 | H49 | H51 | 120.0° | 119.9° |
| N20 | C21 | O22 | C23 | 179.7° | 180.0° |
| N20 | C21 | C23 | C29 | 75.9° | 174.3° |
| N20 | C21 | C23 | C24 | 104.1° | 5.4° |
| O22 | C21 | C23 | C29 | 104.5° | 5.7° |
| O22 | C21 | C23 | C24 | 75.6° | 174.6° |
| C21 | C23 | C29 | C24 | 180.0° | 179.7° |
| C21 | C23 | C29 | C27 | 179.8° | 179.8° |
| C21 | C23 | C24 | C25 | 179.9° | 180.0° |
| C21 | C23 | C24 | H52 | 0.1° | 0.1° |
| C23 | C29 | C27 | CL28 | 179.9° | 179.7° |
| C23 | C29 | C27 | C26 | 0.1° | 0.5° |
| C29 | C23 | C24 | C25 | 0.1° | 0.3° |
| C29 | C23 | C24 | H52 | 180.0° | 179.8° |
| C29 | C27 | CL28 | C26 | 180.0° | 179.8° |
| C27 | C29 | C23 | C24 | 0.1° | 0.6° |
| C29 | C27 | C26 | C25 | 0.0° | 0.2° |
| C29 | C27 | C26 | H54 | 180.0° | 179.8° |
| CL28 | C27 | C26 | C25 | 180.0° | 180.0° |
| CL28 | C27 | C26 | H54 | 0.0° | 0.0° |
| C23 | C24 | C25 | H52 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H53 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.1° | 0.1° |
| C27 | C26 | C25 | H54 | 180.0° | 180.0° |
| C27 | C26 | C25 | H53 | 179.9° | 180.0° |
| C24 | C25 | C26 | H53 | 180.0° | 179.9° |
| C24 | C25 | C26 | H54 | 179.9° | 180.0° |
| C26 | C25 | C24 | H52 | 179.9° | 179.9° |
| H32 | C1 | H31 | H33 | 120.0° | 120.0° |
| H35 | C5 | C4 | H34 | 0.4° | 0.0° |
| H37 | C10 | C11 | H39 | 162.7° | 60.0° |
| H37 | C10 | C11 | H40 | 43.5° | 180.0° |
| H38 | C10 | C11 | H39 | 78.7° | 180.0° |
| H38 | C10 | C11 | H40 | 162.2° | 60.0° |
| H41 | C13 | C14 | H44 | 58.6° | 177.0° |
| H41 | C13 | C14 | H43 | 178.2° | 56.8° |
| H42 | C13 | C14 | H44 | 61.2° | 57.0° |
| H42 | C13 | C14 | H43 | 58.4° | 63.2° |
| H45 | C16 | C17 | H47 | 56.9° | 63.3° |
| H45 | C16 | C17 | H48 | 176.5° | 56.8° |
| H46 | C16 | C17 | H47 | 62.7° | 56.8° |
| H46 | C16 | C17 | H48 | 57.0° | 177.0° |
| H50 | C19 | H49 | H51 | 120.0° | 120.1° |
| H52 | C24 | C25 | H53 | 0.0° | 0.0° |
| H53 | C25 | C26 | H54 | 0.0° | 0.0° |
