AAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.41Å | Aromatic |
| C4 | C19 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N5 | sing | 1.36Å | 1.41Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C9 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C17 | doub | 1.31Å | 1.31Å | Aromatic |
| C17 | N4 | sing | 1.38Å | 1.35Å | |
| N4 | C1 | sing | 1.46Å | 1.44Å | |
| N5 | C18 | doub | 1.31Å | 1.31Å | |
| C18 | N6 | sing | 1.37Å | 1.38Å | |
| C18 | N7 | sing | 1.37Å | 1.38Å | |
| N7 | C19 | sing | 1.35Å | 1.39Å | |
| C19 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C17 | 107.9° | 107.2° |
| N1 | C3 | C2 | 132.9° | 133.5° |
| N1 | C3 | C16 | 103.8° | 106.0° |
| C3 | N1 | HN1 | 126.0° | 126.4° |
| N1 | C17 | N3 | 110.9° | 110.1° |
| N1 | C17 | N4 | 118.5° | 125.0° |
| C17 | N1 | HN1 | 126.0° | 126.4° |
| C2 | C3 | C16 | 123.2° | 120.5° |
| C3 | C2 | C4 | 116.3° | 119.5° |
| C3 | C2 | H2 | 121.9° | 120.2° |
| C3 | C16 | C6 | 120.2° | 120.1° |
| C3 | C16 | N3 | 111.3° | 107.0° |
| C2 | C4 | C5 | 122.4° | 120.4° |
| C2 | C4 | C19 | 119.0° | 121.5° |
| C4 | C2 | H2 | 121.9° | 120.2° |
| C5 | C4 | C19 | 118.6° | 118.1° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C4 | C5 | N5 | 119.1° | 119.0° |
| C4 | C19 | N7 | 116.6° | 117.6° |
| C4 | C19 | O1 | 120.0° | 121.1° |
| C6 | C5 | N5 | 121.1° | 121.2° |
| C5 | C6 | C7 | 123.6° | 120.2° |
| C5 | C6 | C16 | 117.9° | 119.7° |
| C5 | N5 | C18 | 122.0° | 121.5° |
| C7 | C6 | C16 | 118.0° | 120.2° |
| C6 | C7 | C8 | 107.6° | 109.5° |
| C6 | C7 | H7 | 110.1° | 109.5° |
| C6 | C7 | H7A | 110.5° | 109.5° |
| C6 | C16 | N3 | 128.5° | 132.9° |
| C7 | C8 | N2 | 111.9° | 109.4° |
| C8 | C7 | H7 | 110.1° | 109.4° |
| C8 | C7 | H7A | 110.5° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.4° |
| C7 | C8 | H8A | 108.1° | 109.5° |
| C8 | N2 | C9 | 112.7° | 111.0° |
| N2 | C8 | H8 | 108.7° | 109.4° |
| N2 | C8 | H8A | 108.1° | 109.5° |
| C8 | N2 | HN2 | 108.4° | 111.0° |
| N2 | C9 | C10 | 108.6° | 109.5° |
| C9 | N2 | HN2 | 108.4° | 111.0° |
| N2 | C9 | H9 | 109.8° | 109.5° |
| N2 | C9 | H9A | 109.9° | 109.5° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | C15 | 119.7° | 120.0° |
| C10 | C9 | H9 | 109.7° | 109.5° |
| C10 | C9 | H9A | 109.9° | 109.5° |
| C11 | C10 | C15 | 120.1° | 120.0° |
| C10 | C11 | C12 | 121.6° | 120.0° |
| C10 | C11 | H11 | 119.2° | 120.0° |
| C10 | C15 | C14 | 118.7° | 120.0° |
| C10 | C15 | H15 | 120.7° | 120.0° |
| C11 | C12 | C13 | 118.0° | 120.0° |
| C12 | C11 | H11 | 119.2° | 120.0° |
| C11 | C12 | H12 | 121.0° | 120.1° |
| C12 | C13 | C14 | 120.9° | 119.9° |
| C13 | C12 | H12 | 121.0° | 119.9° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C14 | C13 | H13 | 119.6° | 120.1° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | H15 | 120.7° | 120.0° |
| C16 | N3 | C17 | 105.4° | 109.8° |
| N3 | C17 | N4 | 128.9° | 125.0° |
| C17 | N4 | C1 | 119.5° | 120.0° |
| C17 | N4 | HN4 | 106.2° | 119.9° |
| C1 | N4 | HN4 | 106.3° | 120.1° |
| N4 | C1 | H1 | 109.5° | 109.4° |
| N4 | C1 | H1A | 109.5° | 109.5° |
| N4 | C1 | H1B | 109.4° | 109.5° |
| N5 | C18 | N6 | 122.1° | 118.5° |
| N5 | C18 | N7 | 121.0° | 123.1° |
| N6 | C18 | N7 | 116.2° | 118.5° |
| C18 | N6 | HN6 | 110.6° | 120.0° |
| C18 | N6 | HN6A | 124.7° | 120.0° |
| C18 | N7 | C19 | 122.5° | 120.7° |
| C18 | N7 | HN7 | 118.7° | 119.6° |
| N7 | C19 | O1 | 123.4° | 121.2° |
| C19 | N7 | HN7 | 118.8° | 119.7° |
| H7 | C7 | H7A | 108.0° | 109.5° |
| H8 | C8 | H8A | 111.4° | 109.4° |
| H9 | C9 | H9A | 108.8° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| HN6 | N6 | HN6A | 124.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C17 | HN1 | 180.0° | 179.7° |
| N1 | C3 | C2 | C16 | 179.0° | 180.0° |
| N1 | C3 | C2 | C4 | 175.2° | 180.0° |
| N1 | C3 | C16 | C6 | 178.9° | 180.0° |
| N1 | C3 | C16 | N3 | 0.9° | 0.0° |
| C3 | N1 | C17 | N3 | 9.0° | 0.0° |
| C3 | N1 | C17 | N4 | 175.5° | 179.9° |
| N1 | C3 | C2 | H2 | 4.8° | 0.0° |
| C17 | N1 | C3 | C2 | 175.1° | 180.0° |
| C17 | N1 | C3 | C16 | 5.7° | 0.0° |
| N1 | C17 | N3 | C16 | 8.1° | 0.0° |
| N1 | C17 | N3 | N4 | 164.7° | 180.0° |
| N1 | C17 | N4 | C1 | 179.7° | 0.0° |
| N1 | C17 | N4 | HN4 | 60.3° | 180.0° |
| C3 | C2 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C4 | C5 | 5.7° | 0.1° |
| C3 | C2 | C4 | C19 | 174.6° | 180.0° |
| C2 | C3 | C16 | C6 | 1.8° | 0.0° |
| C2 | C3 | C16 | N3 | 179.8° | 180.0° |
| C2 | C3 | N1 | HN1 | 4.8° | 0.3° |
| C16 | C3 | C2 | C4 | 5.8° | 0.0° |
| C3 | C16 | C6 | C5 | 2.5° | 0.0° |
| C3 | C16 | C6 | C7 | 174.8° | 180.0° |
| C3 | C16 | C6 | N3 | 177.6° | 180.0° |
| C3 | C16 | N3 | C17 | 4.4° | 0.0° |
| C16 | C3 | N1 | HN1 | 174.3° | 179.7° |
| C16 | C3 | C2 | H2 | 174.2° | 180.0° |
| C2 | C4 | C5 | C19 | 179.8° | 179.9° |
| C2 | C4 | C5 | C6 | 1.6° | 0.1° |
| C2 | C4 | C5 | N5 | 177.8° | 180.0° |
| C2 | C4 | C19 | N7 | 174.9° | 180.0° |
| C2 | C4 | C19 | O1 | 5.8° | 0.1° |
| C4 | C5 | C6 | N5 | 176.1° | 179.9° |
| C4 | C5 | C6 | C7 | 174.4° | 180.0° |
| C4 | C5 | C6 | C16 | 2.6° | 0.0° |
| C4 | C5 | N5 | C18 | 1.8° | 0.0° |
| C5 | C4 | C19 | N7 | 5.3° | 0.1° |
| C5 | C4 | C19 | O1 | 174.0° | 180.0° |
| C5 | C4 | C2 | H2 | 174.3° | 180.0° |
| C19 | C4 | C5 | C6 | 178.6° | 180.0° |
| C19 | C4 | C5 | N5 | 2.4° | 0.1° |
| C4 | C19 | N7 | C18 | 4.4° | 0.0° |
| C4 | C19 | N7 | O1 | 179.3° | 179.9° |
| C19 | C4 | C2 | H2 | 5.4° | 0.1° |
| C4 | C19 | N7 | HN7 | 175.6° | 179.9° |
| C5 | C6 | C7 | C16 | 171.8° | 180.0° |
| C5 | C6 | C7 | C8 | 107.0° | 90.0° |
| C5 | C6 | C16 | N3 | 175.1° | 180.0° |
| C6 | C5 | N5 | C18 | 174.4° | 179.9° |
| C5 | C6 | C7 | H7 | 13.1° | 150.0° |
| C5 | C6 | C7 | H7A | 132.3° | 30.0° |
| N5 | C5 | C6 | C7 | 1.8° | 0.1° |
| N5 | C5 | C6 | C16 | 173.5° | 180.0° |
| C5 | N5 | C18 | N6 | 172.9° | 180.0° |
| C5 | N5 | C18 | N7 | 2.9° | 0.1° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.7° | 120.0° |
| C6 | C7 | C8 | N2 | 150.4° | 180.0° |
| C7 | C6 | C16 | N3 | 2.8° | 0.0° |
| C6 | C7 | H7 | H7A | 120.7° | 120.0° |
| C6 | C7 | C8 | H8 | 30.4° | 60.0° |
| C6 | C7 | C8 | H8A | 90.7° | 59.9° |
| C16 | C6 | C7 | C8 | 81.2° | 89.9° |
| C6 | C16 | N3 | C17 | 173.4° | 180.0° |
| C16 | C6 | C7 | H7 | 158.7° | 30.0° |
| C16 | C6 | C7 | H7A | 39.5° | 150.0° |
| C7 | C8 | N2 | H8 | 120.0° | 119.9° |
| C7 | C8 | N2 | H8A | 119.0° | 120.1° |
| C7 | C8 | N2 | C9 | 76.3° | 180.0° |
| C8 | C7 | H7 | H7A | 120.8° | 120.1° |
| C7 | C8 | H8 | H8A | 119.0° | 120.0° |
| C7 | C8 | N2 | HN2 | 43.7° | 56.1° |
| C8 | N2 | C9 | HN2 | 120.0° | 123.9° |
| C8 | N2 | C9 | C10 | 113.8° | 180.0° |
| N2 | C8 | C7 | H7 | 89.6° | 60.1° |
| N2 | C8 | C7 | H7A | 29.6° | 60.0° |
| N2 | C8 | H8 | H8A | 119.0° | 120.1° |
| C8 | N2 | C9 | H9 | 126.2° | 60.0° |
| C8 | N2 | C9 | H9A | 6.5° | 60.0° |
| N2 | C9 | C10 | H9 | 120.0° | 120.0° |
| N2 | C9 | C10 | H9A | 120.3° | 120.0° |
| N2 | C9 | C10 | C11 | 94.0° | 90.0° |
| N2 | C9 | C10 | C15 | 86.0° | 90.3° |
| C9 | N2 | C8 | H8 | 163.8° | 60.0° |
| C9 | N2 | C8 | H8A | 42.7° | 60.0° |
| N2 | C9 | H9 | H9A | 120.4° | 120.0° |
| C9 | C10 | C11 | C15 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C15 | C14 | 180.0° | 179.8° |
| C10 | C9 | N2 | HN2 | 6.2° | 56.1° |
| C10 | C9 | H9 | H9A | 120.3° | 120.0° |
| C9 | C10 | C11 | H11 | 0.0° | 0.1° |
| C9 | C10 | C15 | H15 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C15 | C14 | 0.1° | 0.6° |
| C11 | C10 | C9 | H9 | 145.9° | 30.0° |
| C11 | C10 | C9 | H9A | 26.3° | 149.9° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C15 | H15 | 179.9° | 179.7° |
| C15 | C10 | C11 | C12 | 0.0° | 0.4° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C15 | C10 | C9 | H9 | 34.0° | 149.7° |
| C15 | C10 | C9 | H9A | 153.7° | 29.7° |
| C15 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C15 | C14 | H14 | 179.8° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C14 | C15 | H15 | 179.8° | 179.8° |
| C15 | C14 | C13 | H13 | 179.8° | 179.8° |
| C16 | N3 | C17 | N4 | 172.8° | 179.9° |
| N3 | C17 | N4 | C1 | 16.0° | 180.0° |
| N3 | C17 | N1 | HN1 | 171.0° | 179.7° |
| N3 | C17 | N4 | HN4 | 136.0° | 0.0° |
| C17 | N4 | C1 | HN4 | 120.0° | 180.0° |
| N4 | C17 | N1 | HN1 | 4.6° | 0.2° |
| C17 | N4 | C1 | H1 | 13.6° | 180.0° |
| C17 | N4 | C1 | H1A | 133.6° | 60.1° |
| C17 | N4 | C1 | H1B | 106.4° | 60.0° |
| N4 | C1 | H1 | H1A | 120.0° | 120.0° |
| N4 | C1 | H1 | H1B | 120.0° | 120.0° |
| N4 | C1 | H1A | H1B | 120.0° | 120.0° |
| N5 | C18 | N6 | N7 | 170.4° | 179.9° |
| N5 | C18 | N7 | C19 | 0.4° | 0.1° |
| N5 | C18 | N6 | HN6 | 180.0° | 0.0° |
| N5 | C18 | N6 | HN6A | 0.0° | 180.0° |
| N5 | C18 | N7 | HN7 | 179.6° | 180.0° |
| N6 | C18 | N7 | C19 | 170.1° | 180.0° |
| C18 | N6 | HN6 | HN6A | 180.0° | 180.0° |
| N6 | C18 | N7 | HN7 | 9.8° | 0.0° |
| C18 | N7 | C19 | HN7 | 180.0° | 180.0° |
| C18 | N7 | C19 | O1 | 174.9° | 179.9° |
| N7 | C18 | N6 | HN6 | 9.6° | 180.0° |
| N7 | C18 | N6 | HN6A | 170.4° | 0.0° |
| O1 | C19 | N7 | HN7 | 5.1° | 0.1° |
| H7 | C7 | C8 | H8 | 150.4° | 180.0° |
| H7 | C7 | C8 | H8A | 29.3° | 60.0° |
| H7A | C7 | C8 | H8 | 90.3° | 60.0° |
| H7A | C7 | C8 | H8A | 148.6° | 179.9° |
| H8 | C8 | N2 | HN2 | 76.3° | 176.0° |
| H8A | C8 | N2 | HN2 | 162.7° | 64.0° |
| HN2 | N2 | C9 | H9 | 113.8° | 176.0° |
| HN2 | N2 | C9 | H9A | 126.5° | 64.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| HN4 | N4 | C1 | H1 | 106.4° | 0.0° |
| HN4 | N4 | C1 | H1A | 13.6° | 119.9° |
| HN4 | N4 | C1 | H1B | 133.6° | 120.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
