A1CM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.50Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | doub | 1.30Å | 1.32Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C15 | BR16 | sing | 1.89Å | 1.89Å | |
| C15 | C10 | sing | 1.50Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N9 | sing | 1.46Å | 1.45Å | |
| O20 | C2 | doub | 1.22Å | 1.24Å | |
| N9 | C8 | sing | 1.38Å | 1.35Å | |
| N1 | C2 | 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 |
| C3 | C7 | sing | 1.47Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | N19 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | 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 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | 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) |
| C14 | C13 | C12 | 111.9° | 110.2° |
| C13 | C14 | C15 | 122.1° | 124.1° |
| C13 | C14 | H14 | 119.0° | 118.0° |
| C14 | C13 | H13A | 108.8° | 109.4° |
| C14 | C13 | H13B | 108.9° | 109.4° |
| C13 | C12 | C11 | 111.1° | 108.4° |
| C13 | C12 | H12A | 109.1° | 109.7° |
| C13 | C12 | H12B | 109.1° | 109.8° |
| C12 | C13 | H13A | 108.9° | 109.3° |
| C12 | C13 | H13B | 108.8° | 109.3° |
| C14 | C15 | BR16 | 119.2° | 118.0° |
| C14 | C15 | C10 | 125.0° | 124.0° |
| C15 | C14 | H14 | 119.0° | 117.9° |
| C12 | C11 | C10 | 111.3° | 108.4° |
| C11 | C12 | H12A | 109.1° | 109.6° |
| C11 | C12 | H12B | 109.1° | 109.7° |
| C12 | C11 | H11A | 109.0° | 109.6° |
| C12 | C11 | H11B | 109.0° | 109.7° |
| BR16 | C15 | C10 | 115.8° | 118.0° |
| C15 | C10 | C11 | 112.2° | 110.2° |
| C15 | C10 | N9 | 107.6° | 109.4° |
| C15 | C10 | H10 | 107.9° | 109.3° |
| C11 | C10 | N9 | 112.9° | 109.4° |
| C11 | C10 | H10 | 107.5° | 109.4° |
| C10 | C11 | H11A | 109.0° | 109.6° |
| C10 | C11 | H11B | 109.0° | 109.7° |
| C10 | N9 | C8 | 123.3° | 120.0° |
| N9 | C10 | H10 | 108.5° | 109.3° |
| C10 | N9 | H9 | 105.9° | 120.0° |
| O20 | C2 | N1 | 122.9° | 120.0° |
| O20 | C2 | C3 | 119.9° | 120.0° |
| N9 | C8 | N17 | 117.6° | 120.8° |
| N9 | C8 | C7 | 122.4° | 120.9° |
| C8 | N9 | H9 | 105.9° | 120.0° |
| N1 | C2 | C3 | 117.3° | 120.0° |
| C2 | N1 | H1A | 120.0° | 120.0° |
| C2 | N1 | H1B | 120.0° | 120.0° |
| C2 | C3 | C7 | 126.7° | 126.9° |
| C2 | C3 | C4 | 127.3° | 126.9° |
| N17 | C8 | C7 | 120.0° | 118.3° |
| C8 | N17 | C18 | 117.7° | 121.0° |
| C8 | C7 | C3 | 137.9° | 135.1° |
| C8 | C7 | C6 | 115.3° | 118.8° |
| C7 | C3 | C4 | 106.0° | 106.3° |
| C3 | C7 | C6 | 106.7° | 106.1° |
| C3 | C4 | N5 | 110.2° | 109.7° |
| C3 | C4 | H4 | 124.9° | 125.1° |
| N17 | C18 | N19 | 128.7° | 122.6° |
| N17 | C18 | H18 | 115.6° | 118.7° |
| C7 | C6 | N5 | 108.5° | 107.5° |
| C7 | C6 | N19 | 126.0° | 118.5° |
| C4 | N5 | C6 | 108.6° | 110.5° |
| N5 | C4 | H4 | 124.9° | 125.2° |
| C4 | N5 | H5 | 125.7° | 124.7° |
| C18 | N19 | C6 | 112.4° | 120.7° |
| N19 | C18 | H18 | 115.7° | 118.7° |
| N5 | C6 | N19 | 125.5° | 134.0° |
| C6 | N5 | H5 | 125.7° | 124.7° |
| H12A | C12 | H12B | 109.5° | 109.7° |
| H11A | C11 | H11B | 109.5° | 109.9° |
| H13A | C13 | H13B | 109.4° | 109.2° |
| H1A | N1 | H1B | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H13A | 120.4° | 120.2° |
| C14 | C13 | C12 | H13B | 120.4° | 120.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 49.0° | 49.5° |
| C13 | C14 | C15 | BR16 | 179.6° | 179.5° |
| C13 | C14 | C15 | C10 | 2.2° | 0.4° |
| C14 | C13 | C12 | H12A | 169.2° | 169.1° |
| C14 | C13 | C12 | H12B | 71.3° | 70.3° |
| C14 | C13 | H13A | H13B | 118.9° | 119.7° |
| C12 | C13 | C14 | C15 | 21.2° | 17.1° |
| C13 | C12 | C11 | H12A | 120.2° | 119.7° |
| C13 | C12 | C11 | H12B | 120.2° | 119.9° |
| C13 | C12 | C11 | C10 | 59.0° | 67.5° |
| C13 | C12 | H12A | H12B | 119.3° | 120.6° |
| C12 | C13 | C14 | H14 | 158.8° | 162.9° |
| C13 | C12 | C11 | H11A | 61.3° | 172.9° |
| C13 | C12 | C11 | H11B | 179.3° | 52.2° |
| C12 | C13 | H13A | H13B | 118.8° | 119.6° |
| C14 | C15 | BR16 | C10 | 177.6° | 179.9° |
| C14 | C15 | C10 | C11 | 11.3° | 17.1° |
| C14 | C15 | C10 | N9 | 113.5° | 137.3° |
| C14 | C15 | C10 | H10 | 129.6° | 103.0° |
| C15 | C14 | C13 | H13A | 99.2° | 103.0° |
| C15 | C14 | C13 | H13B | 141.6° | 137.4° |
| C12 | C11 | C10 | C15 | 38.9° | 49.5° |
| C12 | C11 | C10 | H11A | 120.3° | 119.6° |
| C12 | C11 | C10 | H11B | 120.3° | 119.7° |
| C12 | C11 | C10 | N9 | 82.9° | 169.7° |
| C11 | C12 | H12A | H12B | 119.3° | 120.5° |
| C12 | C11 | C10 | H10 | 157.3° | 70.6° |
| C12 | C11 | H11A | H11B | 119.1° | 120.5° |
| C11 | C12 | C13 | H13A | 71.4° | 70.8° |
| C11 | C12 | C13 | H13B | 169.4° | 169.7° |
| BR16 | C15 | C10 | C11 | 171.3° | 162.8° |
| BR16 | C15 | C10 | N9 | 63.9° | 42.6° |
| BR16 | C15 | C14 | H14 | 0.5° | 0.5° |
| BR16 | C15 | C10 | H10 | 53.0° | 77.0° |
| C15 | C10 | C11 | N9 | 121.8° | 120.2° |
| C15 | C10 | C11 | H10 | 118.5° | 120.1° |
| C15 | C10 | N9 | H10 | 116.5° | 119.6° |
| C15 | C10 | N9 | C8 | 133.8° | 84.6° |
| C10 | C15 | C14 | H14 | 177.8° | 179.6° |
| C15 | C10 | C11 | H11A | 81.4° | 169.1° |
| C15 | C10 | C11 | H11B | 159.1° | 70.2° |
| C15 | C10 | N9 | H9 | 104.3° | 95.4° |
| C11 | C10 | N9 | H10 | 119.1° | 119.7° |
| C11 | C10 | N9 | C8 | 101.8° | 154.7° |
| C10 | C11 | C12 | H12A | 179.2° | 172.8° |
| C10 | C11 | C12 | H12B | 61.2° | 52.4° |
| C10 | C11 | H11A | H11B | 119.2° | 120.6° |
| C11 | C10 | N9 | H9 | 20.1° | 25.3° |
| C10 | N9 | C8 | H9 | 121.9° | 180.0° |
| C10 | N9 | C8 | N17 | 4.9° | 5.7° |
| C10 | N9 | C8 | C7 | 176.3° | 174.3° |
| N9 | C10 | C11 | H11A | 156.8° | 70.7° |
| N9 | C10 | C11 | H11B | 37.3° | 50.0° |
| O20 | C2 | N1 | C3 | 179.8° | 180.0° |
| O20 | C2 | C3 | C7 | 7.4° | 36.0° |
| O20 | C2 | C3 | C4 | 173.2° | 143.7° |
| O20 | C2 | N1 | H1A | 0.0° | 180.0° |
| O20 | C2 | N1 | H1B | 180.0° | 0.0° |
| N9 | C8 | N17 | C7 | 178.9° | 180.0° |
| N9 | C8 | C7 | C3 | 5.1° | 0.0° |
| N9 | C8 | N17 | C18 | 178.9° | 180.0° |
| N9 | C8 | C7 | C6 | 179.2° | 180.0° |
| C8 | N9 | C10 | H10 | 17.3° | 35.0° |
| N1 | C2 | C3 | C7 | 172.4° | 144.0° |
| N1 | C2 | C3 | C4 | 7.0° | 36.3° |
| C2 | N1 | H1A | H1B | 180.0° | 179.9° |
| C2 | C3 | C7 | C8 | 3.5° | 0.2° |
| C2 | C3 | C7 | C4 | 179.5° | 179.8° |
| C2 | C3 | C7 | C6 | 179.4° | 179.8° |
| C2 | C3 | C4 | N5 | 179.5° | 179.8° |
| C2 | C3 | C4 | H4 | 0.5° | 0.2° |
| C3 | C2 | N1 | H1A | 179.8° | 0.0° |
| C3 | C2 | N1 | H1B | 0.2° | 179.9° |
| N17 | C8 | C7 | C3 | 176.1° | 180.0° |
| N17 | C8 | C7 | C6 | 0.4° | 0.0° |
| C8 | N17 | C18 | N19 | 0.2° | 0.1° |
| C8 | N17 | C18 | H18 | 179.8° | 179.9° |
| N17 | C8 | N9 | H9 | 117.0° | 174.3° |
| C8 | C7 | C3 | C6 | 176.0° | 180.0° |
| C8 | C7 | C3 | C4 | 176.0° | 180.0° |
| C7 | C8 | N17 | C18 | 0.1° | 0.0° |
| C8 | C7 | C6 | N5 | 177.1° | 180.0° |
| C8 | C7 | C6 | N19 | 0.5° | 0.1° |
| C7 | C8 | N9 | H9 | 61.9° | 5.7° |
| C7 | C3 | C4 | N5 | 0.0° | 0.0° |
| C3 | C7 | C6 | N5 | 0.1° | 0.0° |
| C3 | C7 | C6 | N19 | 177.5° | 179.9° |
| C7 | C3 | C4 | H4 | 180.0° | 180.0° |
| 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° |
| N17 | C18 | N19 | H18 | 180.0° | 179.9° |
| N17 | C18 | N19 | C6 | 0.1° | 0.1° |
| C7 | C6 | N5 | C4 | 0.1° | 0.0° |
| C7 | C6 | N19 | C18 | 0.3° | 0.1° |
| C7 | C6 | N5 | N19 | 177.7° | 179.9° |
| C7 | C6 | N5 | H5 | 179.9° | 179.9° |
| C4 | N5 | C6 | H5 | 180.0° | 179.9° |
| C4 | N5 | C6 | N19 | 177.6° | 179.9° |
| C18 | N19 | C6 | N5 | 176.9° | 180.0° |
| C6 | N5 | C4 | H4 | 180.0° | 179.9° |
| C6 | N19 | C18 | H18 | 179.9° | 180.0° |
| N19 | C6 | N5 | H5 | 2.4° | 0.2° |
| H12A | C12 | C11 | H11A | 58.9° | 53.2° |
| H12A | C12 | C11 | H11B | 60.5° | 67.5° |
| H12A | C12 | C13 | H13A | 48.8° | 48.9° |
| H12A | C12 | C13 | H13B | 70.4° | 70.6° |
| H12B | C12 | C11 | H11A | 178.5° | 67.2° |
| H12B | C12 | C11 | H11B | 59.0° | 172.1° |
| H12B | C12 | C13 | H13A | 168.4° | 169.5° |
| H12B | C12 | C13 | H13B | 49.1° | 50.0° |
| H14 | C14 | C13 | H13A | 80.8° | 76.9° |
| H14 | C14 | C13 | H13B | 38.4° | 42.7° |
| H10 | C10 | C11 | H11A | 37.0° | 49.0° |
| H10 | C10 | C11 | H11B | 82.4° | 169.7° |
| H10 | C10 | N9 | H9 | 139.2° | 145.0° |
| H4 | C4 | N5 | H5 | 0.0° | 0.0° |
