A1A3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N25 | doub | 1.31Å | 1.35Å | Aromatic |
| C10 | N26 | sing | 1.36Å | 1.36Å | Aromatic |
| N25 | C9 | sing | 1.34Å | 1.39Å | Aromatic |
| N26 | C18 | sing | 1.37Å | 1.36Å | Aromatic |
| N26 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C19 | sing | 1.47Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.50Å | |
| O31 | C20 | doub | 1.22Å | 1.23Å | |
| C20 | N28 | sing | 1.35Å | 1.36Å | |
| N28 | C24 | sing | 1.47Å | 1.48Å | |
| N28 | C23 | sing | 1.47Å | 1.48Å | |
| C24 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C21 | sing | 1.53Å | 1.55Å | |
| C22 | N27 | sing | 1.47Å | 1.46Å | |
| C21 | N27 | sing | 1.47Å | 1.46Å | |
| N27 | C13 | sing | 1.40Å | 1.43Å | |
| O32 | N29 | doub | 1.22Å | 1.23Å | |
| O30 | N29 | sing | 1.22Å | 1.23Å | |
| N29 | C14 | sing | 1.48Å | 1.48Å | |
| C13 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.49Å | |
| C11 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | HC7 | sing | 1.08Å | 1.08Å | |
| C8 | HC8 | sing | 1.08Å | 1.08Å | |
| C10 | HC10 | sing | 1.08Å | 1.08Å | |
| C17 | HC17 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C16 | HC16 | sing | 1.08Å | 1.08Å | |
| C18 | HC18 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C10 | N26 | 111.4° | 109.0° |
| C10 | N25 | C9 | 105.3° | 109.8° |
| N25 | C10 | HC10 | 124.3° | 125.5° |
| C10 | N26 | C18 | 129.9° | 133.2° |
| C10 | N26 | C15 | 106.8° | 106.7° |
| N26 | C10 | HC10 | 124.3° | 125.5° |
| N25 | C9 | C15 | 110.1° | 107.8° |
| N25 | C9 | HC9 | 125.0° | 126.1° |
| C18 | N26 | C15 | 123.3° | 120.1° |
| N26 | C18 | C16 | 118.8° | 121.7° |
| N26 | C18 | HC18 | 120.6° | 119.2° |
| N26 | C15 | C9 | 106.3° | 106.7° |
| N26 | C15 | C19 | 118.0° | 119.3° |
| C18 | C16 | C17 | 120.2° | 121.4° |
| C18 | C16 | HC16 | 119.9° | 119.2° |
| C16 | C18 | HC18 | 120.6° | 119.1° |
| C9 | C15 | C19 | 135.7° | 134.0° |
| C15 | C9 | HC9 | 124.9° | 126.0° |
| C15 | C19 | C17 | 119.5° | 118.1° |
| C15 | C19 | C20 | 119.6° | 121.0° |
| C16 | C17 | C19 | 120.2° | 119.4° |
| C16 | C17 | HC17 | 119.9° | 120.3° |
| C17 | C16 | HC16 | 119.9° | 119.3° |
| C17 | C19 | C20 | 120.8° | 120.9° |
| C19 | C17 | HC17 | 119.9° | 120.3° |
| C19 | C20 | O31 | 119.5° | 120.0° |
| C19 | C20 | N28 | 117.4° | 120.0° |
| O31 | C20 | N28 | 123.1° | 120.1° |
| C20 | N28 | C24 | 120.3° | 120.8° |
| C20 | N28 | C23 | 123.5° | 120.9° |
| C24 | N28 | C23 | 116.1° | 118.2° |
| N28 | C24 | C22 | 112.7° | 108.5° |
| N28 | C24 | H242 | 108.6° | 109.7° |
| N28 | C24 | H241 | 108.7° | 109.8° |
| N28 | C23 | C21 | 109.9° | 108.5° |
| N28 | C23 | H232 | 109.3° | 109.6° |
| N28 | C23 | H231 | 109.4° | 109.8° |
| C24 | C22 | N27 | 109.5° | 109.3° |
| C24 | C22 | H221 | 109.5° | 109.5° |
| C24 | C22 | H222 | 109.5° | 109.5° |
| C22 | C24 | H242 | 108.7° | 109.6° |
| C22 | C24 | H241 | 108.6° | 109.6° |
| C23 | C21 | N27 | 108.6° | 109.3° |
| C23 | C21 | H211 | 109.7° | 109.5° |
| C23 | C21 | H212 | 109.7° | 109.5° |
| C21 | C23 | H232 | 109.4° | 109.6° |
| C21 | C23 | H231 | 109.4° | 109.6° |
| C22 | N27 | C21 | 115.0° | 111.3° |
| C22 | N27 | C13 | 111.9° | 111.0° |
| N27 | C22 | H221 | 109.4° | 109.5° |
| N27 | C22 | H222 | 109.5° | 109.5° |
| C21 | N27 | C13 | 115.0° | 111.0° |
| N27 | C21 | H211 | 109.7° | 109.5° |
| N27 | C21 | H212 | 109.7° | 109.5° |
| N27 | C13 | C6 | 120.2° | 120.1° |
| N27 | C13 | C12 | 120.5° | 120.1° |
| O32 | N29 | O30 | 124.8° | 120.0° |
| O32 | N29 | C14 | 117.6° | 120.0° |
| O30 | N29 | C14 | 117.6° | 120.0° |
| N29 | C14 | C8 | 120.0° | 119.9° |
| N29 | C14 | C7 | 120.2° | 119.9° |
| C6 | C13 | C12 | 119.3° | 119.7° |
| C13 | C6 | C2 | 120.5° | 120.0° |
| C13 | C6 | HC6 | 119.8° | 120.0° |
| C13 | C12 | C11 | 122.4° | 120.2° |
| C13 | C12 | C4 | 118.6° | 119.7° |
| C6 | C2 | C1 | 120.2° | 120.4° |
| C2 | C6 | HC6 | 119.7° | 120.0° |
| C6 | C2 | HC2 | 119.9° | 119.8° |
| C8 | C14 | C7 | 119.8° | 120.1° |
| C14 | C8 | C11 | 120.8° | 119.9° |
| C14 | C8 | HC8 | 119.6° | 120.1° |
| C14 | C7 | C3 | 119.8° | 120.2° |
| C14 | C7 | HC7 | 120.1° | 119.9° |
| C8 | C11 | C12 | 121.1° | 120.2° |
| C8 | C11 | C5 | 118.7° | 119.8° |
| C11 | C8 | HC8 | 119.6° | 120.1° |
| C7 | C3 | C5 | 120.2° | 120.1° |
| C3 | C7 | HC7 | 120.1° | 119.9° |
| C7 | C3 | HC3 | 119.9° | 119.9° |
| C12 | C11 | C5 | 120.3° | 120.1° |
| C11 | C12 | C4 | 118.9° | 120.1° |
| C11 | C5 | C3 | 120.8° | 119.8° |
| C11 | C5 | HC5 | 119.6° | 120.1° |
| C12 | C4 | C1 | 120.9° | 120.0° |
| C12 | C4 | HC4 | 119.5° | 120.0° |
| C3 | C5 | HC5 | 119.6° | 120.1° |
| C5 | C3 | HC3 | 119.9° | 119.9° |
| C2 | C1 | C4 | 120.4° | 120.2° |
| C2 | C1 | HC1 | 119.8° | 119.9° |
| C1 | C2 | HC2 | 119.9° | 119.8° |
| C1 | C4 | HC4 | 119.5° | 120.0° |
| C4 | C1 | HC1 | 119.8° | 119.9° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H242 | C24 | H241 | 109.4° | 109.6° |
| H232 | C23 | H231 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C10 | N26 | HC10 | 180.0° | 179.8° |
| N25 | C10 | N26 | C18 | 178.9° | 180.0° |
| N25 | C10 | N26 | C15 | 0.9° | 0.0° |
| C10 | N25 | C9 | C15 | 1.6° | 0.0° |
| C10 | N25 | C9 | HC9 | 178.4° | 179.9° |
| N26 | C10 | N25 | C9 | 1.5° | 0.0° |
| C10 | N26 | C18 | C15 | 179.7° | 180.0° |
| C10 | N26 | C18 | C16 | 178.5° | 180.0° |
| C10 | N26 | C15 | C9 | 0.1° | 0.0° |
| C10 | N26 | C15 | C19 | 179.9° | 180.0° |
| C10 | N26 | C18 | HC18 | 1.5° | 0.0° |
| N25 | C9 | C15 | N26 | 1.0° | 0.0° |
| N25 | C9 | C15 | HC9 | 180.0° | 180.0° |
| N25 | C9 | C15 | C19 | 178.9° | 180.0° |
| C9 | N25 | C10 | HC10 | 178.5° | 179.7° |
| N26 | C18 | C16 | HC18 | 180.0° | 180.0° |
| C18 | N26 | C15 | C9 | 179.9° | 180.0° |
| C18 | N26 | C15 | C19 | 0.1° | 0.0° |
| N26 | C18 | C16 | C17 | 1.0° | 0.1° |
| C18 | N26 | C10 | HC10 | 1.2° | 0.3° |
| N26 | C18 | C16 | HC16 | 179.0° | 179.9° |
| C15 | N26 | C18 | C16 | 1.3° | 0.0° |
| N26 | C15 | C9 | C19 | 180.0° | 180.0° |
| N26 | C15 | C19 | C17 | 1.7° | 0.0° |
| N26 | C15 | C19 | C20 | 175.4° | 180.0° |
| C15 | N26 | C10 | HC10 | 179.1° | 179.8° |
| N26 | C15 | C9 | HC9 | 179.0° | 180.0° |
| C15 | N26 | C18 | HC18 | 178.7° | 180.0° |
| C18 | C16 | C17 | HC16 | 180.0° | 179.9° |
| C18 | C16 | C17 | C19 | 0.6° | 0.1° |
| C18 | C16 | C17 | HC17 | 179.5° | 180.0° |
| C9 | C15 | C19 | C17 | 178.3° | 180.0° |
| C9 | C15 | C19 | C20 | 4.7° | 0.0° |
| C15 | C19 | C17 | C16 | 1.9° | 0.0° |
| C15 | C19 | C17 | C20 | 177.0° | 180.0° |
| C15 | C19 | C20 | O31 | 61.6° | 81.1° |
| C15 | C19 | C20 | N28 | 120.4° | 98.9° |
| C15 | C19 | C17 | HC17 | 178.1° | 179.9° |
| C19 | C15 | C9 | HC9 | 1.1° | 0.1° |
| C16 | C17 | C19 | HC17 | 180.0° | 179.9° |
| C16 | C17 | C19 | C20 | 175.1° | 180.0° |
| C17 | C16 | C18 | HC18 | 179.0° | 179.9° |
| C17 | C19 | C20 | O31 | 115.4° | 99.0° |
| C17 | C19 | C20 | N28 | 62.7° | 81.1° |
| C19 | C17 | C16 | HC16 | 179.4° | 179.9° |
| C19 | C20 | O31 | N28 | 177.9° | 179.9° |
| C19 | C20 | N28 | C24 | 172.9° | 174.7° |
| C19 | C20 | N28 | C23 | 10.5° | 5.3° |
| C20 | C19 | C17 | HC17 | 4.9° | 0.1° |
| O31 | C20 | N28 | C24 | 5.1° | 5.2° |
| O31 | C20 | N28 | C23 | 171.5° | 174.8° |
| C20 | N28 | C24 | C23 | 176.8° | 179.9° |
| C20 | N28 | C24 | C22 | 129.0° | 128.8° |
| C20 | N28 | C23 | C21 | 126.3° | 128.8° |
| C20 | N28 | C24 | H242 | 110.5° | 9.1° |
| C20 | N28 | C24 | H241 | 8.5° | 111.4° |
| C20 | N28 | C23 | H232 | 6.2° | 111.5° |
| C20 | N28 | C23 | H231 | 113.6° | 8.9° |
| N28 | C24 | C22 | H242 | 120.5° | 119.8° |
| N28 | C24 | C22 | H241 | 120.5° | 119.9° |
| C24 | N28 | C23 | C21 | 50.4° | 51.2° |
| N28 | C24 | C22 | N27 | 47.9° | 53.8° |
| N28 | C24 | C22 | H221 | 167.9° | 173.8° |
| N28 | C24 | C22 | H222 | 72.1° | 66.2° |
| N28 | C24 | H242 | H241 | 118.5° | 120.6° |
| C24 | N28 | C23 | H232 | 170.5° | 68.6° |
| C24 | N28 | C23 | H231 | 69.7° | 171.0° |
| C23 | N28 | C24 | C22 | 47.8° | 51.1° |
| N28 | C23 | C21 | H232 | 120.1° | 119.8° |
| N28 | C23 | C21 | H231 | 120.1° | 119.9° |
| N28 | C23 | C21 | N27 | 54.0° | 53.8° |
| N28 | C23 | C21 | H211 | 65.9° | 66.1° |
| N28 | C23 | C21 | H212 | 173.9° | 173.8° |
| C23 | N28 | C24 | H242 | 72.7° | 170.9° |
| C23 | N28 | C24 | H241 | 168.3° | 68.6° |
| N28 | C23 | H232 | H231 | 119.8° | 120.6° |
| C24 | C22 | N27 | H221 | 120.0° | 120.0° |
| C24 | C22 | N27 | H222 | 120.0° | 120.0° |
| C24 | C22 | N27 | C21 | 57.1° | 63.1° |
| C24 | C22 | N27 | C13 | 169.2° | 172.7° |
| C24 | C22 | H221 | H222 | 120.0° | 120.1° |
| C22 | C24 | H242 | H241 | 118.5° | 120.4° |
| C23 | C21 | N27 | C22 | 60.6° | 63.1° |
| C23 | C21 | N27 | H211 | 119.9° | 120.0° |
| C23 | C21 | N27 | H212 | 119.8° | 119.9° |
| C23 | C21 | N27 | C13 | 167.2° | 172.7° |
| C23 | C21 | H211 | H212 | 120.4° | 120.0° |
| C21 | C23 | H232 | H231 | 119.8° | 120.4° |
| C22 | N27 | C21 | C13 | 132.2° | 124.2° |
| C22 | N27 | C13 | C6 | 114.9° | 64.2° |
| C22 | N27 | C13 | C12 | 63.9° | 116.5° |
| C22 | N27 | C21 | H211 | 59.2° | 56.9° |
| C22 | N27 | C21 | H212 | 179.5° | 176.9° |
| N27 | C22 | H221 | H222 | 120.0° | 120.0° |
| N27 | C22 | C24 | H242 | 72.6° | 173.6° |
| N27 | C22 | C24 | H241 | 168.4° | 66.1° |
| C21 | N27 | C13 | C6 | 18.7° | 60.1° |
| C21 | N27 | C13 | C12 | 162.5° | 119.1° |
| N27 | C21 | H211 | H212 | 120.4° | 120.1° |
| C21 | N27 | C22 | H221 | 177.1° | 176.9° |
| C21 | N27 | C22 | H222 | 62.9° | 56.9° |
| N27 | C21 | C23 | H232 | 174.1° | 65.9° |
| N27 | C21 | C23 | H231 | 66.1° | 173.8° |
| N27 | C13 | C6 | C12 | 178.8° | 179.2° |
| N27 | C13 | C6 | C2 | 177.9° | 180.0° |
| N27 | C13 | C12 | C11 | 4.3° | 0.9° |
| N27 | C13 | C12 | C4 | 177.0° | 179.8° |
| N27 | C13 | C6 | HC6 | 2.1° | 0.4° |
| C13 | N27 | C21 | H211 | 72.9° | 67.3° |
| C13 | N27 | C21 | H212 | 47.4° | 52.8° |
| C13 | N27 | C22 | H221 | 49.2° | 52.8° |
| C13 | N27 | C22 | H222 | 70.8° | 67.2° |
| O32 | N29 | O30 | C14 | 180.0° | 179.9° |
| O32 | N29 | C14 | C8 | 1.7° | 180.0° |
| O32 | N29 | C14 | C7 | 178.2° | 0.2° |
| O30 | N29 | C14 | C8 | 178.2° | 0.0° |
| O30 | N29 | C14 | C7 | 1.9° | 179.7° |
| N29 | C14 | C8 | C7 | 179.9° | 179.8° |
| N29 | C14 | C8 | C11 | 179.5° | 179.9° |
| N29 | C14 | C7 | C3 | 179.7° | 179.9° |
| N29 | C14 | C7 | HC7 | 0.3° | 0.0° |
| N29 | C14 | C8 | HC8 | 0.5° | 0.0° |
| C13 | C6 | C2 | HC6 | 180.0° | 179.6° |
| C6 | C13 | C12 | C11 | 176.8° | 179.9° |
| C6 | C13 | C12 | C4 | 1.8° | 0.6° |
| C13 | C6 | C2 | C1 | 0.3° | 0.5° |
| C13 | C6 | C2 | HC2 | 179.8° | 179.4° |
| C12 | C13 | C6 | C2 | 0.9° | 0.8° |
| C13 | C12 | C11 | C8 | 43.3° | 130.0° |
| C13 | C12 | C11 | C4 | 178.7° | 179.3° |
| C13 | C12 | C11 | C5 | 137.8° | 50.0° |
| C13 | C12 | C4 | C1 | 1.6° | 0.1° |
| C13 | C12 | C4 | HC4 | 178.4° | 179.8° |
| C12 | C13 | C6 | HC6 | 179.1° | 179.6° |
| C6 | C2 | C1 | HC2 | 180.0° | 179.9° |
| C6 | C2 | C1 | C4 | 0.5° | 0.1° |
| C6 | C2 | C1 | HC1 | 179.4° | 180.0° |
| C14 | C8 | C11 | HC8 | 180.0° | 180.0° |
| C8 | C14 | C7 | C3 | 0.4° | 0.3° |
| C14 | C8 | C11 | C12 | 178.9° | 180.0° |
| C14 | C8 | C11 | C5 | 0.0° | 0.1° |
| C8 | C14 | C7 | HC7 | 179.6° | 179.8° |
| C7 | C14 | C8 | C11 | 0.6° | 0.3° |
| C14 | C7 | C3 | HC7 | 180.0° | 180.0° |
| C14 | C7 | C3 | C5 | 0.4° | 0.1° |
| C7 | C14 | C8 | HC8 | 179.4° | 179.8° |
| C14 | C7 | C3 | HC3 | 179.6° | 180.0° |
| C8 | C11 | C12 | C5 | 178.9° | 179.9° |
| C8 | C11 | C12 | C4 | 135.4° | 49.4° |
| C8 | C11 | C5 | C3 | 0.8° | 0.2° |
| C8 | C11 | C5 | HC5 | 179.2° | 180.0° |
| C7 | C3 | C5 | C11 | 1.0° | 0.1° |
| C7 | C3 | C5 | HC3 | 180.0° | 179.9° |
| C7 | C3 | C5 | HC5 | 179.0° | 180.0° |
| C12 | C11 | C5 | C3 | 179.7° | 179.8° |
| C11 | C12 | C4 | C1 | 177.2° | 179.4° |
| C11 | C12 | C4 | HC4 | 2.8° | 0.4° |
| C12 | C11 | C5 | HC5 | 0.3° | 0.1° |
| C12 | C11 | C8 | HC8 | 1.1° | 0.1° |
| C5 | C11 | C12 | C4 | 43.5° | 130.7° |
| C11 | C5 | C3 | HC5 | 180.0° | 179.9° |
| C5 | C11 | C8 | HC8 | 180.0° | 180.0° |
| C11 | C5 | C3 | HC3 | 179.0° | 179.7° |
| C12 | C4 | C1 | C2 | 0.4° | 0.3° |
| C12 | C4 | C1 | HC4 | 180.0° | 179.8° |
| C12 | C4 | C1 | HC1 | 179.6° | 179.8° |
| C5 | C3 | C7 | HC7 | 179.6° | 180.0° |
| C2 | C1 | C4 | HC1 | 180.0° | 180.0° |
| C2 | C1 | C4 | HC4 | 179.6° | 179.9° |
| C1 | C2 | C6 | HC6 | 179.7° | 180.0° |
| C4 | C1 | C2 | HC2 | 179.5° | 180.0° |
| HC4 | C4 | C1 | HC1 | 0.4° | 0.1° |
| HC5 | C5 | C3 | HC3 | 1.0° | 0.1° |
| HC6 | C6 | C2 | HC2 | 0.3° | 0.1° |
| HC7 | C7 | C3 | HC3 | 0.4° | 0.1° |
| HC17 | C17 | C16 | HC16 | 0.5° | 0.0° |
| H211 | C21 | C23 | H232 | 54.2° | 174.1° |
| H211 | C21 | C23 | H231 | 174.1° | 53.8° |
| H212 | C21 | C23 | H232 | 66.1° | 54.0° |
| H212 | C21 | C23 | H231 | 53.8° | 66.3° |
| H221 | C22 | C24 | H242 | 47.4° | 66.5° |
| H221 | C22 | C24 | H241 | 71.6° | 53.9° |
| H222 | C22 | C24 | H242 | 167.4° | 53.6° |
| H222 | C22 | C24 | H241 | 48.4° | 173.9° |
| HC1 | C1 | C2 | HC2 | 0.6° | 0.0° |
| HC16 | C16 | C18 | HC18 | 1.0° | 0.1° |
