A1BJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C3 | sing | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | O22 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C21 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | C7 | sing | 1.38Å | 1.35Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N20 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | BR15 | sing | 1.89Å | 1.90Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N16 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | N18 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H21C | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 122.3° | 120.0° |
| C1 | N2 | H2 | 118.8° | 120.0° |
| N2 | C1 | H1A | 109.5° | 109.5° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| N2 | C1 | H1C | 109.5° | 109.4° |
| N2 | C3 | C4 | 115.8° | 120.0° |
| N2 | C3 | O22 | 122.6° | 120.0° |
| C3 | N2 | H2 | 118.8° | 120.0° |
| C4 | C3 | O22 | 121.6° | 120.0° |
| C3 | C4 | C5 | 115.1° | 109.5° |
| C3 | C4 | H4B | 108.1° | 109.5° |
| C3 | C4 | H4A | 108.1° | 109.5° |
| C4 | C5 | C21 | 111.8° | 109.5° |
| C4 | C5 | N6 | 108.5° | 109.5° |
| C5 | C4 | H4B | 108.0° | 109.5° |
| C5 | C4 | H4A | 108.0° | 109.4° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| C21 | C5 | N6 | 110.1° | 109.5° |
| C5 | C21 | H21C | 109.5° | 109.4° |
| C5 | C21 | H21B | 109.4° | 109.5° |
| C5 | C21 | H21A | 109.5° | 109.5° |
| C21 | C5 | H5 | 108.5° | 109.5° |
| C5 | N6 | C7 | 123.5° | 120.0° |
| N6 | C5 | H5 | 109.3° | 109.5° |
| C5 | N6 | H6 | 105.8° | 120.0° |
| N6 | C7 | N20 | 117.5° | 120.7° |
| N6 | C7 | C8 | 122.4° | 120.8° |
| C7 | N6 | H6 | 105.8° | 120.0° |
| C13 | C14 | C9 | 120.0° | 119.8° |
| C14 | C13 | C12 | 119.6° | 120.3° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C14 | C13 | H13 | 120.2° | 119.8° |
| C14 | C9 | C8 | 134.9° | 133.8° |
| C14 | C9 | C10 | 118.7° | 120.0° |
| C9 | C14 | H14 | 120.0° | 120.1° |
| C13 | C12 | BR15 | 118.9° | 119.7° |
| C13 | C12 | C11 | 122.3° | 120.5° |
| C12 | C13 | H13 | 120.2° | 119.9° |
| N20 | C7 | C8 | 120.0° | 118.5° |
| C7 | N20 | C19 | 118.1° | 120.9° |
| C7 | C8 | C9 | 139.5° | 134.6° |
| C7 | C8 | C17 | 114.7° | 118.8° |
| N20 | C19 | N18 | 128.8° | 122.5° |
| N20 | C19 | H19 | 115.6° | 118.7° |
| C8 | C9 | C10 | 106.3° | 106.2° |
| C9 | C8 | C17 | 105.8° | 106.6° |
| C9 | C10 | C11 | 121.9° | 119.4° |
| C9 | C10 | N16 | 109.3° | 108.3° |
| C8 | C17 | N18 | 126.2° | 118.4° |
| C8 | C17 | N16 | 109.7° | 108.5° |
| BR15 | C12 | C11 | 118.6° | 119.7° |
| C12 | C11 | C10 | 117.4° | 120.0° |
| C12 | C11 | H11 | 121.3° | 119.9° |
| C19 | N18 | C17 | 112.2° | 120.9° |
| N18 | C19 | H19 | 115.6° | 118.7° |
| C11 | C10 | N16 | 128.8° | 132.3° |
| C10 | C11 | H11 | 121.3° | 120.0° |
| C10 | N16 | C17 | 108.9° | 110.4° |
| C10 | N16 | H16 | 125.6° | 124.8° |
| N18 | C17 | N16 | 124.1° | 133.1° |
| C17 | N16 | H16 | 125.5° | 124.8° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H21C | C21 | H21B | 109.5° | 109.4° |
| H21C | C21 | H21A | 109.4° | 109.4° |
| H21B | C21 | H21A | 109.5° | 109.5° |
| H4B | C4 | H4A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | H2 | 180.0° | 179.8° |
| C1 | N2 | C3 | C4 | 179.7° | 179.8° |
| C1 | N2 | C3 | O22 | 0.0° | 0.2° |
| N2 | C1 | H1A | H1B | 120.0° | 120.0° |
| N2 | C1 | H1A | H1C | 120.0° | 120.0° |
| N2 | C1 | H1B | H1C | 120.0° | 120.0° |
| N2 | C3 | C4 | O22 | 179.7° | 180.0° |
| N2 | C3 | C4 | C5 | 125.8° | 180.0° |
| C3 | N2 | C1 | H1A | 180.0° | 60.0° |
| C3 | N2 | C1 | H1B | 60.0° | 60.1° |
| C3 | N2 | C1 | H1C | 60.0° | 180.0° |
| N2 | C3 | C4 | H4B | 113.3° | 60.0° |
| N2 | C3 | C4 | H4A | 5.0° | 60.0° |
| C3 | C4 | C5 | H4B | 120.8° | 120.0° |
| C3 | C4 | C5 | H4A | 120.8° | 120.0° |
| C3 | C4 | C5 | C21 | 165.4° | 175.0° |
| C3 | C4 | C5 | N6 | 73.0° | 65.0° |
| C4 | C3 | N2 | H2 | 0.3° | 0.0° |
| C3 | C4 | H4B | H4A | 117.5° | 120.0° |
| C3 | C4 | C5 | H5 | 45.7° | 55.0° |
| O22 | C3 | C4 | C5 | 54.5° | 0.0° |
| O22 | C3 | N2 | H2 | 180.0° | 180.0° |
| O22 | C3 | C4 | H4B | 66.3° | 120.0° |
| O22 | C3 | C4 | H4A | 175.3° | 120.0° |
| C4 | C5 | C21 | N6 | 120.7° | 120.0° |
| C4 | C5 | C21 | H5 | 119.6° | 120.0° |
| C4 | C5 | N6 | H5 | 118.2° | 120.0° |
| C4 | C5 | N6 | C7 | 152.2° | 155.0° |
| C4 | C5 | C21 | H21C | 180.0° | 60.0° |
| C4 | C5 | C21 | H21B | 60.0° | 60.0° |
| C4 | C5 | C21 | H21A | 60.0° | 180.0° |
| C5 | C4 | H4B | H4A | 117.4° | 120.0° |
| C4 | C5 | N6 | H6 | 85.9° | 25.1° |
| C21 | C5 | N6 | H5 | 119.2° | 120.0° |
| C21 | C5 | N6 | C7 | 85.2° | 85.0° |
| C5 | C21 | H21C | H21B | 120.0° | 120.0° |
| C5 | C21 | H21C | H21A | 120.0° | 120.0° |
| C5 | C21 | H21B | H21A | 120.0° | 120.1° |
| C21 | C5 | C4 | H4B | 44.5° | 55.0° |
| C21 | C5 | C4 | H4A | 73.8° | 65.0° |
| C21 | C5 | N6 | H6 | 36.8° | 94.9° |
| C5 | N6 | C7 | H6 | 121.9° | 179.9° |
| C5 | N6 | C7 | N20 | 1.7° | 0.0° |
| C5 | N6 | C7 | C8 | 179.8° | 180.0° |
| N6 | C5 | C21 | H21C | 59.2° | 180.0° |
| N6 | C5 | C21 | H21B | 179.3° | 60.0° |
| N6 | C5 | C21 | H21A | 60.7° | 60.0° |
| N6 | C5 | C4 | H4B | 166.2° | 175.0° |
| N6 | C5 | C4 | H4A | 47.9° | 55.0° |
| N6 | C7 | N20 | C8 | 178.6° | 180.0° |
| N6 | C7 | N20 | C19 | 178.3° | 180.0° |
| N6 | C7 | C8 | C9 | 0.9° | 0.1° |
| N6 | C7 | C8 | C17 | 178.0° | 179.9° |
| C7 | N6 | C5 | H5 | 34.0° | 35.0° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C14 | C9 | C8 | 178.2° | 179.9° |
| C13 | C14 | C9 | C10 | 0.1° | 0.3° |
| C14 | C13 | C12 | BR15 | 176.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.6° | 0.1° |
| C9 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | C9 | C8 | C7 | 1.3° | 0.4° |
| C14 | C9 | C8 | C10 | 178.4° | 179.7° |
| C14 | C9 | C8 | C17 | 178.6° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.3° |
| C14 | C9 | C10 | N16 | 178.9° | 179.7° |
| C9 | C14 | C13 | H13 | 179.8° | 180.0° |
| C13 | C12 | BR15 | C11 | 176.7° | 179.8° |
| C13 | C12 | C11 | C10 | 0.6° | 0.2° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| N20 | C7 | C8 | C9 | 177.6° | 180.0° |
| N20 | C7 | C8 | C17 | 0.5° | 0.0° |
| C7 | N20 | C19 | N18 | 0.0° | 0.0° |
| C7 | N20 | C19 | H19 | 180.0° | 180.0° |
| N20 | C7 | N6 | H6 | 123.6° | 179.9° |
| C8 | C7 | N20 | C19 | 0.2° | 0.0° |
| C7 | C8 | C9 | C17 | 177.3° | 180.0° |
| C7 | C8 | C9 | C10 | 177.1° | 180.0° |
| C7 | C8 | C17 | N18 | 0.5° | 0.1° |
| C7 | C8 | C17 | N16 | 178.0° | 180.0° |
| C8 | C7 | N6 | H6 | 57.9° | 0.1° |
| N20 | C19 | N18 | H19 | 180.0° | 180.0° |
| N20 | C19 | N18 | C17 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 178.6° | 180.0° |
| C8 | C9 | C10 | N16 | 0.1° | 0.0° |
| C9 | C8 | C17 | N18 | 178.6° | 179.9° |
| C9 | C8 | C17 | N16 | 0.1° | 0.0° |
| C8 | C9 | C14 | H14 | 1.8° | 0.1° |
| C10 | C9 | C8 | C17 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | N16 | 178.5° | 180.0° |
| C9 | C10 | N16 | C17 | 0.1° | 0.0° |
| C10 | C9 | C14 | H14 | 179.9° | 179.7° |
| C9 | C10 | C11 | H11 | 179.7° | 179.8° |
| C9 | C10 | N16 | H16 | 179.9° | 180.0° |
| C8 | C17 | N18 | C19 | 0.3° | 0.1° |
| C8 | C17 | N16 | C10 | 0.0° | 0.0° |
| C8 | C17 | N18 | N16 | 178.3° | 179.9° |
| C8 | C17 | N16 | H16 | 180.0° | 180.0° |
| BR15 | C12 | C11 | C10 | 176.0° | 180.0° |
| BR15 | C12 | C11 | H11 | 4.0° | 0.2° |
| BR15 | C12 | C13 | H13 | 4.0° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C12 | C11 | C10 | N16 | 178.3° | 180.0° |
| C11 | C12 | C13 | H13 | 179.5° | 179.7° |
| C19 | N18 | C17 | N16 | 178.0° | 179.9° |
| C11 | C10 | N16 | C17 | 178.6° | 180.0° |
| C11 | C10 | N16 | H16 | 1.4° | 0.0° |
| C10 | N16 | C17 | N18 | 178.5° | 179.9° |
| C10 | N16 | C17 | H16 | 180.0° | 180.0° |
| N16 | C10 | C11 | H11 | 1.7° | 0.2° |
| C17 | N18 | C19 | H19 | 180.0° | 180.0° |
| N18 | C17 | N16 | H16 | 1.5° | 0.1° |
| H2 | N2 | C1 | H1A | 0.0° | 120.2° |
| H2 | N2 | C1 | H1B | 120.0° | 119.7° |
| H2 | N2 | C1 | H1C | 120.0° | 0.3° |
| H14 | C14 | C13 | H13 | 0.2° | 0.1° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
| H21C | C21 | H21B | H21A | 120.0° | 120.0° |
| H21C | C21 | C5 | H5 | 60.4° | 60.0° |
| H21B | C21 | C5 | H5 | 59.6° | 180.0° |
| H21A | C21 | C5 | H5 | 179.6° | 60.0° |
| H4B | C4 | C5 | H5 | 75.1° | 65.0° |
| H4A | C4 | C5 | H5 | 166.6° | 175.0° |
| H5 | C5 | N6 | H6 | 155.9° | 145.1° |
