A1BKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.50Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | doub | 1.30Å | 1.32Å | |
| C10 | C15 | sing | 1.51Å | 1.51Å | |
| C10 | N9 | sing | 1.46Å | 1.45Å | |
| C15 | BR16 | sing | 1.89Å | 1.89Å | |
| O20 | C2 | doub | 1.22Å | 1.24Å | |
| N9 | C8 | sing | 1.38Å | 1.35Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | sing | 1.47Å | 1.49Å | |
| C8 | N17 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | N19 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 110.9° | 110.2° |
| C13 | C12 | C11 | 111.4° | 108.6° |
| C13 | C12 | H12B | 109.0° | 109.6° |
| C13 | C12 | H12A | 109.0° | 109.6° |
| C12 | C13 | H13A | 109.1° | 109.3° |
| C12 | C13 | H13B | 109.1° | 109.4° |
| C13 | C14 | C15 | 119.9° | 124.0° |
| C13 | C14 | H14 | 120.1° | 118.0° |
| C14 | C13 | H13A | 109.1° | 109.3° |
| C14 | C13 | H13B | 109.1° | 109.4° |
| C12 | C11 | C10 | 112.6° | 108.5° |
| C11 | C12 | H12B | 109.0° | 109.6° |
| C11 | C12 | H12A | 109.0° | 109.7° |
| C12 | C11 | H11A | 108.7° | 109.6° |
| C12 | C11 | H11B | 108.7° | 109.6° |
| C11 | C10 | C15 | 114.9° | 110.0° |
| C11 | C10 | N9 | 113.0° | 109.5° |
| C11 | C10 | H10 | 104.0° | 109.3° |
| C10 | C11 | H11A | 108.7° | 109.7° |
| C10 | C11 | H11B | 108.7° | 109.7° |
| C14 | C15 | C10 | 124.3° | 124.0° |
| C14 | C15 | BR16 | 119.6° | 118.0° |
| C15 | C14 | H14 | 120.1° | 118.0° |
| C15 | C10 | N9 | 114.4° | 109.3° |
| C10 | C15 | BR16 | 116.0° | 118.0° |
| C15 | C10 | H10 | 104.2° | 109.4° |
| C10 | N9 | C8 | 125.4° | 120.0° |
| N9 | C10 | H10 | 104.8° | 109.4° |
| C10 | N9 | H9 | 105.3° | 120.1° |
| O20 | C2 | N1 | 122.6° | 119.9° |
| O20 | C2 | C3 | 120.0° | 120.0° |
| N9 | C8 | N17 | 119.2° | 120.9° |
| N9 | C8 | C7 | 120.6° | 120.8° |
| C8 | N9 | H9 | 105.4° | 120.0° |
| N1 | C2 | C3 | 117.5° | 120.0° |
| C2 | N1 | H1B | 120.0° | 120.0° |
| C2 | N1 | H1A | 120.0° | 120.1° |
| C2 | C3 | C7 | 125.7° | 126.9° |
| C2 | C3 | C4 | 128.3° | 126.9° |
| N17 | C8 | C7 | 120.2° | 118.3° |
| C8 | N17 | C18 | 117.3° | 121.0° |
| C8 | C7 | C3 | 137.7° | 135.1° |
| C8 | C7 | C6 | 115.5° | 118.8° |
| N17 | C18 | N19 | 128.9° | 122.7° |
| N17 | C18 | H18 | 115.6° | 118.7° |
| C7 | C3 | C4 | 106.0° | 106.3° |
| C3 | C7 | C6 | 106.8° | 106.1° |
| C3 | C4 | N5 | 110.1° | 109.6° |
| C3 | C4 | H4 | 124.9° | 125.2° |
| C7 | C6 | N19 | 125.7° | 118.5° |
| C7 | C6 | N5 | 108.5° | 107.5° |
| C18 | N19 | C6 | 112.5° | 120.7° |
| N19 | C18 | H18 | 115.6° | 118.7° |
| C4 | N5 | C6 | 108.6° | 110.6° |
| N5 | C4 | H4 | 124.9° | 125.2° |
| C4 | N5 | H5 | 125.7° | 124.7° |
| N19 | C6 | N5 | 125.8° | 134.0° |
| C6 | N5 | H5 | 125.7° | 124.7° |
| H12B | C12 | H12A | 109.5° | 109.7° |
| H11A | C11 | H11B | 109.4° | 109.8° |
| H13A | C13 | H13B | 109.5° | 109.3° |
| H1B | N1 | H1A | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H13A | 120.2° | 120.1° |
| C12 | C13 | C14 | H13B | 120.2° | 120.3° |
| C13 | C12 | C11 | H12B | 120.3° | 119.8° |
| C13 | C12 | C11 | H12A | 120.3° | 119.8° |
| C13 | C12 | C11 | C10 | 49.1° | 67.6° |
| C12 | C13 | C14 | C15 | 30.8° | 17.2° |
| C13 | C12 | H12B | H12A | 119.1° | 120.4° |
| C12 | C13 | C14 | H14 | 149.2° | 162.8° |
| C13 | C12 | C11 | H11A | 169.6° | 52.2° |
| C13 | C12 | C11 | H11B | 71.4° | 172.7° |
| C12 | C13 | H13A | H13B | 119.4° | 119.7° |
| C14 | C13 | C12 | C11 | 57.7° | 49.6° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 5.5° | 0.5° |
| C13 | C14 | C15 | BR16 | 178.3° | 179.5° |
| C14 | C13 | C12 | H12B | 62.5° | 70.2° |
| C14 | C13 | C12 | H12A | 178.0° | 169.4° |
| C14 | C13 | H13A | H13B | 119.3° | 119.7° |
| C12 | C11 | C10 | H11A | 120.5° | 119.7° |
| C12 | C11 | C10 | H11B | 120.5° | 119.6° |
| C12 | C11 | C10 | C15 | 14.3° | 49.4° |
| C12 | C11 | C10 | N9 | 119.4° | 169.5° |
| C11 | C12 | H12B | H12A | 119.1° | 120.5° |
| C12 | C11 | C10 | H10 | 127.5° | 70.7° |
| C12 | C11 | H11A | H11B | 118.6° | 120.4° |
| C11 | C12 | C13 | H13A | 62.5° | 169.7° |
| C11 | C12 | C13 | H13B | 177.9° | 70.7° |
| C11 | C10 | C15 | C14 | 14.0° | 17.1° |
| C11 | C10 | C15 | N9 | 133.0° | 120.2° |
| C11 | C10 | C15 | H10 | 113.1° | 120.0° |
| C11 | C10 | N9 | H10 | 112.6° | 119.7° |
| C11 | C10 | C15 | BR16 | 169.6° | 163.0° |
| C11 | C10 | N9 | C8 | 80.2° | 154.4° |
| C10 | C11 | C12 | H12B | 71.2° | 52.2° |
| C10 | C11 | C12 | H12A | 169.4° | 172.6° |
| C10 | C11 | H11A | H11B | 118.5° | 120.6° |
| C11 | C10 | N9 | H9 | 41.9° | 25.5° |
| C14 | C15 | C10 | BR16 | 176.4° | 179.9° |
| C14 | C15 | C10 | N9 | 147.0° | 137.3° |
| C14 | C15 | C10 | H10 | 99.1° | 102.9° |
| C15 | C14 | C13 | H13A | 89.5° | 137.4° |
| C15 | C14 | C13 | H13B | 151.0° | 103.0° |
| C15 | C10 | N9 | H10 | 113.5° | 119.7° |
| C15 | C10 | N9 | C8 | 53.7° | 85.0° |
| C10 | C15 | C14 | H14 | 174.5° | 179.5° |
| C15 | C10 | C11 | H11A | 134.8° | 70.4° |
| C15 | C10 | C11 | H11B | 106.2° | 169.0° |
| C15 | C10 | N9 | H9 | 175.8° | 95.0° |
| N9 | C10 | C15 | BR16 | 36.6° | 42.7° |
| C10 | N9 | C8 | H9 | 122.1° | 179.9° |
| C10 | N9 | C8 | N17 | 0.2° | 5.7° |
| C10 | N9 | C8 | C7 | 178.7° | 174.4° |
| N9 | C10 | C11 | H11A | 1.1° | 49.8° |
| N9 | C10 | C11 | H11B | 120.1° | 70.8° |
| BR16 | C15 | C14 | H14 | 1.7° | 0.4° |
| BR16 | C15 | C10 | H10 | 77.3° | 77.0° |
| O20 | C2 | N1 | C3 | 179.7° | 179.9° |
| O20 | C2 | C3 | C7 | 8.6° | 42.4° |
| O20 | C2 | C3 | C4 | 170.4° | 137.9° |
| O20 | C2 | N1 | H1B | 0.0° | 180.0° |
| O20 | C2 | N1 | H1A | 180.0° | 0.1° |
| N9 | C8 | N17 | C7 | 178.9° | 180.0° |
| N9 | C8 | N17 | C18 | 178.5° | 180.0° |
| N9 | C8 | C7 | C3 | 0.6° | 0.0° |
| N9 | C8 | C7 | C6 | 178.4° | 180.0° |
| C8 | N9 | C10 | H10 | 167.2° | 34.7° |
| N1 | C2 | C3 | C7 | 171.7° | 137.7° |
| N1 | C2 | C3 | C4 | 9.3° | 42.0° |
| C2 | N1 | H1B | H1A | 180.0° | 179.9° |
| C2 | C3 | C7 | C8 | 1.8° | 0.3° |
| C2 | C3 | C7 | C4 | 179.2° | 179.8° |
| C2 | C3 | C7 | C6 | 179.1° | 179.7° |
| C2 | C3 | C4 | N5 | 179.1° | 179.7° |
| C2 | C3 | C4 | H4 | 1.0° | 0.2° |
| C3 | C2 | N1 | H1B | 179.7° | 0.0° |
| C3 | C2 | N1 | H1A | 0.3° | 180.0° |
| N17 | C8 | C7 | C3 | 179.5° | 180.0° |
| N17 | C8 | C7 | C6 | 0.5° | 0.0° |
| C8 | N17 | C18 | N19 | 0.3° | 0.0° |
| C8 | N17 | C18 | H18 | 179.7° | 180.0° |
| N17 | C8 | N9 | H9 | 122.0° | 174.3° |
| C7 | C8 | N17 | C18 | 0.4° | 0.0° |
| C8 | C7 | C3 | C6 | 179.1° | 180.0° |
| C8 | C7 | C3 | C4 | 179.0° | 179.9° |
| C8 | C7 | C6 | N19 | 0.4° | 0.0° |
| C8 | C7 | C6 | N5 | 179.3° | 180.0° |
| C7 | C8 | N9 | H9 | 59.2° | 5.7° |
| N17 | C18 | N19 | H18 | 180.0° | 180.0° |
| N17 | C18 | N19 | C6 | 0.1° | 0.1° |
| C7 | C3 | C4 | N5 | 0.1° | 0.0° |
| C3 | C7 | C6 | N19 | 179.7° | 179.9° |
| C3 | C7 | C6 | N5 | 0.1° | 0.0° |
| C7 | C3 | C4 | H4 | 179.9° | 179.9° |
| C4 | C3 | C7 | C6 | 0.1° | 0.0° |
| C3 | C4 | N5 | H4 | 180.0° | 179.9° |
| C3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C3 | C4 | N5 | H5 | 180.0° | 179.9° |
| C7 | C6 | N19 | C18 | 0.2° | 0.1° |
| C7 | C6 | N5 | C4 | 0.0° | 0.0° |
| C7 | C6 | N19 | N5 | 179.6° | 179.9° |
| C7 | C6 | N5 | H5 | 180.0° | 179.9° |
| C18 | N19 | C6 | N5 | 179.4° | 180.0° |
| C4 | N5 | C6 | N19 | 179.7° | 179.9° |
| C4 | N5 | C6 | H5 | 180.0° | 179.9° |
| C6 | N19 | C18 | H18 | 179.8° | 179.9° |
| N19 | C6 | N5 | H5 | 0.3° | 0.2° |
| C6 | N5 | C4 | H4 | 179.9° | 179.9° |
| H12B | C12 | C11 | H11A | 49.3° | 171.9° |
| H12B | C12 | C11 | H11B | 168.3° | 67.5° |
| H12B | C12 | C13 | H13A | 177.3° | 50.0° |
| H12B | C12 | C13 | H13B | 57.7° | 169.6° |
| H12A | C12 | C11 | H11A | 70.1° | 67.6° |
| H12A | C12 | C11 | H11B | 48.9° | 52.9° |
| H12A | C12 | C13 | H13A | 57.8° | 70.5° |
| H12A | C12 | C13 | H13B | 61.8° | 49.2° |
| H14 | C14 | C13 | H13A | 90.5° | 42.7° |
| H14 | C14 | C13 | H13B | 29.0° | 76.9° |
| H10 | C10 | C11 | H11A | 112.0° | 169.6° |
| H10 | C10 | C11 | H11B | 7.0° | 48.9° |
| H10 | C10 | N9 | H9 | 70.6° | 145.3° |
| H4 | C4 | N5 | H5 | 0.1° | 0.0° |
