AJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C11 | sing | 1.51Å | 1.48Å | |
| C2 | N25 | sing | 1.47Å | 1.41Å | |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C15 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C11 | doub | 1.33Å | 1.37Å | Aromatic |
| C9 | S28 | sing | 1.76Å | 1.71Å | Aromatic |
| C10 | N20 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | N25 | sing | 1.37Å | 1.34Å | Aromatic |
| C11 | N21 | sing | 1.32Å | 1.37Å | Aromatic |
| C12 | F27 | sing | 1.35Å | 1.39Å | |
| C13 | S29 | sing | 1.76Å | 1.73Å | |
| C14 | C16 | doub | 1.40Å | 1.36Å | Aromatic |
| C14 | S29 | sing | 1.76Å | 1.80Å | |
| C15 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | S30 | sing | 1.76Å | 1.78Å | |
| C16 | C19 | sing | 1.48Å | 1.45Å | |
| C16 | N22 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | N21 | doub | 1.30Å | 1.30Å | Aromatic |
| C17 | N24 | sing | 1.39Å | 1.40Å | |
| C17 | S28 | sing | 1.71Å | 1.70Å | Aromatic |
| C18 | N23 | doub | 1.31Å | 1.30Å | Aromatic |
| C18 | N25 | sing | 1.36Å | 1.40Å | Aromatic |
| C18 | S30 | sing | 1.76Å | 1.77Å | |
| C19 | N24 | sing | 1.35Å | 1.40Å | |
| C19 | O26 | doub | 1.22Å | 1.22Å | |
| N20 | N23 | sing | 1.29Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C11 | C9 | 126.3° | 122.7° |
| C1 | C11 | N21 | 118.4° | 122.7° |
| C11 | C1 | H1 | 109.5° | 109.5° |
| C11 | C1 | H1A | 109.4° | 109.4° |
| C11 | C1 | H1B | 109.4° | 109.4° |
| C2 | N25 | C10 | 125.5° | 127.1° |
| C2 | N25 | C18 | 127.7° | 127.2° |
| N25 | C2 | H2 | 109.5° | 109.5° |
| N25 | C2 | H2A | 109.5° | 109.5° |
| N25 | C2 | H2B | 109.5° | 109.5° |
| C5 | C3 | C12 | 119.2° | 120.0° |
| C3 | C5 | C13 | 119.2° | 120.0° |
| C5 | C3 | H3 | 120.4° | 120.0° |
| C3 | C5 | H5 | 120.4° | 120.0° |
| C3 | C12 | C4 | 121.2° | 120.1° |
| C3 | C12 | F27 | 121.3° | 119.9° |
| C12 | C3 | H3 | 120.4° | 120.0° |
| C6 | C4 | C12 | 119.1° | 120.1° |
| C4 | C6 | C13 | 120.3° | 119.9° |
| C6 | C4 | H4 | 120.4° | 120.0° |
| C4 | C6 | H6 | 119.8° | 120.0° |
| C4 | C12 | F27 | 117.5° | 120.0° |
| C12 | C4 | H4 | 120.4° | 119.9° |
| C5 | C13 | C6 | 121.0° | 119.9° |
| C5 | C13 | S29 | 120.1° | 120.1° |
| C13 | C5 | H5 | 120.4° | 120.0° |
| C6 | C13 | S29 | 118.9° | 120.0° |
| C13 | C6 | H6 | 119.9° | 120.1° |
| C8 | C7 | C14 | 122.9° | 118.6° |
| C7 | C8 | C15 | 118.3° | 119.6° |
| C8 | C7 | H7 | 118.6° | 120.7° |
| C7 | C8 | H8 | 120.8° | 120.2° |
| C7 | C14 | C16 | 113.1° | 119.0° |
| C7 | C14 | S29 | 124.5° | 120.5° |
| C14 | C7 | H7 | 118.6° | 120.7° |
| C8 | C15 | N22 | 120.1° | 121.0° |
| C8 | C15 | S30 | 129.0° | 119.5° |
| C15 | C8 | H8 | 120.8° | 120.2° |
| C11 | C9 | S28 | 108.0° | 108.0° |
| C9 | C11 | N21 | 115.4° | 114.6° |
| C11 | C9 | H9 | 126.0° | 126.0° |
| C9 | S28 | C17 | 91.6° | 90.3° |
| S28 | C9 | H9 | 126.0° | 126.0° |
| N20 | C10 | N25 | 110.1° | 107.3° |
| C10 | N20 | N23 | 106.1° | 110.1° |
| N20 | C10 | H10 | 125.0° | 126.4° |
| C10 | N25 | C18 | 106.8° | 105.7° |
| N25 | C10 | H10 | 125.0° | 126.3° |
| C11 | N21 | C17 | 112.0° | 116.9° |
| C13 | S29 | C14 | 98.3° | 103.0° |
| C16 | C14 | S29 | 122.4° | 120.5° |
| C14 | C16 | C19 | 120.3° | 119.8° |
| C14 | C16 | N22 | 126.1° | 120.4° |
| N22 | C15 | S30 | 110.9° | 119.5° |
| C15 | N22 | C16 | 119.4° | 121.4° |
| C15 | S30 | C18 | 106.2° | 103.0° |
| C19 | C16 | N22 | 113.5° | 119.8° |
| C16 | C19 | N24 | 111.1° | 120.0° |
| C16 | C19 | O26 | 119.2° | 120.0° |
| N21 | C17 | N24 | 127.5° | 125.0° |
| N21 | C17 | S28 | 112.9° | 110.1° |
| N24 | C17 | S28 | 119.5° | 124.9° |
| C17 | N24 | C19 | 122.4° | 120.0° |
| C17 | N24 | HN24 | 118.8° | 119.9° |
| N23 | C18 | N25 | 106.9° | 107.1° |
| N23 | C18 | S30 | 122.7° | 126.5° |
| C18 | N23 | N20 | 110.1° | 109.8° |
| N25 | C18 | S30 | 130.3° | 126.5° |
| N24 | C19 | O26 | 128.9° | 120.0° |
| C19 | N24 | HN24 | 118.8° | 120.1° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.4° | 109.4° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C11 | C9 | N21 | 179.4° | 180.0° |
| C1 | C11 | C9 | S28 | 179.2° | 180.0° |
| C1 | C11 | N21 | C17 | 179.5° | 180.0° |
| C11 | C1 | H1 | H1A | 120.0° | 120.0° |
| C11 | C1 | H1 | H1B | 120.0° | 120.0° |
| C11 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C11 | C9 | H9 | 0.8° | 0.2° |
| C2 | N25 | C10 | N20 | 179.3° | 180.0° |
| C2 | N25 | C10 | C18 | 177.9° | 179.9° |
| C2 | N25 | C18 | N23 | 179.8° | 180.0° |
| C2 | N25 | C18 | S30 | 2.9° | 0.0° |
| N25 | C2 | H2 | H2A | 120.0° | 120.0° |
| N25 | C2 | H2 | H2B | 120.0° | 120.1° |
| N25 | C2 | H2A | H2B | 120.0° | 120.0° |
| C2 | N25 | C10 | H10 | 0.7° | 0.3° |
| C5 | C3 | C12 | H3 | 180.0° | 179.7° |
| C5 | C3 | C12 | C4 | 1.1° | 0.0° |
| C3 | C5 | C13 | H5 | 180.0° | 179.9° |
| C3 | C5 | C13 | C6 | 0.4° | 0.0° |
| C5 | C3 | C12 | F27 | 179.2° | 180.0° |
| C3 | C5 | C13 | S29 | 179.6° | 180.0° |
| C3 | C12 | C4 | C6 | 1.8° | 0.0° |
| C3 | C12 | C4 | F27 | 178.1° | 180.0° |
| C12 | C3 | C5 | C13 | 0.4° | 0.1° |
| C3 | C12 | C4 | H4 | 178.2° | 180.0° |
| C12 | C3 | C5 | H5 | 179.7° | 180.0° |
| C6 | C4 | C12 | H4 | 180.0° | 180.0° |
| C4 | C6 | C13 | C5 | 1.1° | 0.0° |
| C4 | C6 | C13 | H6 | 180.0° | 180.0° |
| C6 | C4 | C12 | F27 | 180.0° | 180.0° |
| C4 | C6 | C13 | S29 | 178.9° | 180.0° |
| C12 | C4 | C6 | C13 | 1.8° | 0.0° |
| C4 | C12 | C3 | H3 | 178.9° | 179.8° |
| C12 | C4 | C6 | H6 | 178.2° | 180.0° |
| C5 | C13 | C6 | S29 | 180.0° | 180.0° |
| C5 | C13 | S29 | C14 | 106.3° | 85.1° |
| C13 | C5 | C3 | H3 | 179.6° | 179.8° |
| C5 | C13 | C6 | H6 | 178.8° | 180.0° |
| C6 | C13 | S29 | C14 | 73.7° | 94.9° |
| C13 | C6 | C4 | H4 | 178.2° | 180.0° |
| C6 | C13 | C5 | H5 | 179.6° | 180.0° |
| C8 | C7 | C14 | H7 | 180.0° | 179.8° |
| C7 | C8 | C15 | H8 | 180.0° | 180.0° |
| C8 | C7 | C14 | C16 | 1.1° | 0.0° |
| C8 | C7 | C14 | S29 | 179.4° | 180.0° |
| C7 | C8 | C15 | N22 | 1.6° | 0.0° |
| C7 | C8 | C15 | S30 | 178.0° | 180.0° |
| C14 | C7 | C8 | C15 | 0.1° | 0.0° |
| C7 | C14 | S29 | C13 | 14.6° | 5.5° |
| C7 | C14 | C16 | S29 | 179.5° | 179.9° |
| C7 | C14 | C16 | C19 | 175.8° | 180.0° |
| C7 | C14 | C16 | N22 | 0.6° | 0.0° |
| C14 | C7 | C8 | H8 | 179.9° | 180.0° |
| C8 | C15 | N22 | S30 | 179.7° | 180.0° |
| C8 | C15 | N22 | C16 | 2.1° | 0.1° |
| C8 | C15 | S30 | C18 | 1.2° | 180.0° |
| C15 | C8 | C7 | H7 | 179.9° | 179.8° |
| C11 | C9 | S28 | H9 | 180.0° | 179.8° |
| C9 | C11 | N21 | C17 | 0.1° | 0.0° |
| C11 | C9 | S28 | C17 | 1.8° | 0.0° |
| C9 | C11 | C1 | H1 | 50.7° | 90.0° |
| C9 | C11 | C1 | H1A | 170.8° | 150.0° |
| C9 | C11 | C1 | H1B | 69.2° | 30.0° |
| S28 | C9 | C11 | N21 | 1.5° | 0.1° |
| C9 | S28 | C17 | N21 | 1.9° | 0.0° |
| C9 | S28 | C17 | N24 | 178.9° | 180.0° |
| N20 | C10 | N25 | H10 | 180.0° | 179.7° |
| C10 | N20 | N23 | C18 | 0.9° | 0.0° |
| N20 | C10 | N25 | C18 | 1.4° | 0.0° |
| C10 | N25 | C18 | N23 | 1.9° | 0.0° |
| C10 | N25 | C18 | S30 | 179.2° | 179.9° |
| N25 | C10 | N20 | N23 | 0.3° | 0.0° |
| C10 | N25 | C2 | H2 | 44.6° | 90.0° |
| C10 | N25 | C2 | H2A | 164.6° | 150.0° |
| C10 | N25 | C2 | H2B | 75.4° | 30.0° |
| C11 | N21 | C17 | N24 | 179.5° | 180.0° |
| C11 | N21 | C17 | S28 | 1.4° | 0.0° |
| N21 | C11 | C1 | H1 | 129.9° | 90.0° |
| N21 | C11 | C1 | H1A | 9.9° | 30.0° |
| N21 | C11 | C1 | H1B | 110.1° | 150.0° |
| N21 | C11 | C9 | H9 | 178.5° | 179.7° |
| F27 | C12 | C3 | H3 | 0.8° | 0.3° |
| F27 | C12 | C4 | H4 | 0.0° | 0.0° |
| C13 | S29 | C14 | C16 | 164.8° | 174.6° |
| S29 | C13 | C5 | H5 | 0.4° | 0.1° |
| S29 | C13 | C6 | H6 | 1.1° | 0.0° |
| C14 | C16 | N22 | C15 | 1.0° | 0.1° |
| C14 | C16 | C19 | N22 | 176.9° | 179.9° |
| C14 | C16 | C19 | N24 | 152.6° | 180.0° |
| C14 | C16 | C19 | O26 | 17.7° | 0.0° |
| C16 | C14 | C7 | H7 | 178.9° | 179.7° |
| S29 | C14 | C16 | C19 | 3.6° | 0.0° |
| S29 | C14 | C16 | N22 | 179.9° | 179.9° |
| S29 | C14 | C7 | H7 | 0.6° | 0.2° |
| C15 | N22 | C16 | C19 | 177.6° | 180.0° |
| N22 | C15 | S30 | C18 | 179.2° | 0.0° |
| N22 | C15 | C8 | H8 | 178.4° | 180.0° |
| S30 | C15 | N22 | C16 | 177.6° | 179.9° |
| C15 | S30 | C18 | N23 | 112.4° | 0.0° |
| C15 | S30 | C18 | N25 | 70.7° | 180.0° |
| S30 | C15 | C8 | H8 | 2.0° | 0.0° |
| C16 | C19 | N24 | C17 | 179.2° | 180.0° |
| C16 | C19 | N24 | O26 | 169.1° | 180.0° |
| C16 | C19 | N24 | HN24 | 0.8° | 0.0° |
| N22 | C16 | C19 | N24 | 24.3° | 0.0° |
| N22 | C16 | C19 | O26 | 165.4° | 179.9° |
| N21 | C17 | N24 | S28 | 179.1° | 180.0° |
| N21 | C17 | N24 | C19 | 176.8° | 180.0° |
| N21 | C17 | N24 | HN24 | 3.1° | 0.0° |
| C17 | N24 | C19 | HN24 | 180.0° | 180.0° |
| C17 | N24 | C19 | O26 | 11.7° | 0.0° |
| S28 | C17 | N24 | C19 | 2.3° | 0.0° |
| C17 | S28 | C9 | H9 | 178.2° | 179.7° |
| S28 | C17 | N24 | HN24 | 177.7° | 180.0° |
| N23 | C18 | N25 | S30 | 177.3° | 180.0° |
| N25 | C18 | N23 | N20 | 1.7° | 0.0° |
| C18 | N25 | C2 | H2 | 132.9° | 89.9° |
| C18 | N25 | C2 | H2A | 12.9° | 30.0° |
| C18 | N25 | C2 | H2B | 107.1° | 150.0° |
| C18 | N25 | C10 | H10 | 178.6° | 179.7° |
| S30 | C18 | N23 | N20 | 179.3° | 179.9° |
| O26 | C19 | N24 | HN24 | 168.3° | 180.0° |
| N23 | N20 | C10 | H10 | 179.7° | 179.7° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H3 | C3 | C5 | H5 | 0.4° | 0.3° |
| H4 | C4 | C6 | H6 | 1.8° | 0.1° |
| H7 | C7 | C8 | H8 | 0.1° | 0.2° |
