RUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C16 | trip | 1.14Å | 1.16Å | |
| C16 | C15 | sing | 1.43Å | 1.28Å | |
| C15 | C10 | sing | 1.40Å | 1.50Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.46Å | 1.47Å | |
| N2 | C1 | sing | 1.35Å | 1.41Å | |
| C3 | N2 | sing | 1.36Å | 1.43Å | |
| N4 | C3 | doub | 1.32Å | 1.37Å | |
| N4 | C5 | sing | 1.33Å | 1.34Å | |
| C5 | C6 | doub | 1.36Å | 1.38Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.41Å | 1.46Å | |
| C6 | BR7 | sing | 1.89Å | 1.90Å | |
| C1 | O8 | doub | 1.22Å | 1.24Å | |
| N18 | C3 | sing | 1.37Å | 1.41Å | |
| N18 | C19 | sing | 1.47Å | 1.47Å | |
| C23 | N18 | sing | 1.47Å | 1.48Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N24 | C22 | sing | 1.47Å | 1.46Å | |
| N24 | HN24 | sing | 1.01Å | 1.00Å | |
| N24 | HN2A | sing | 1.01Å | 1.00Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C16 | C15 | 176.4° | 179.9° |
| C16 | C15 | C10 | 122.4° | 120.2° |
| C16 | C15 | C14 | 118.8° | 120.1° |
| C10 | C15 | C14 | 118.9° | 119.7° |
| C15 | C10 | C11 | 118.8° | 119.9° |
| C15 | C10 | C9 | 122.3° | 120.1° |
| C15 | C14 | C13 | 119.4° | 119.9° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C14 | C13 | C12 | 122.3° | 120.1° |
| C14 | C13 | H13 | 118.8° | 119.9° |
| C12 | C13 | H13 | 118.8° | 119.9° |
| C13 | C12 | C11 | 119.7° | 120.3° |
| C13 | C12 | H12 | 120.1° | 119.9° |
| C11 | C12 | H12 | 120.1° | 119.8° |
| C12 | C11 | H11 | 119.6° | 119.9° |
| C12 | C11 | C10 | 120.9° | 120.1° |
| H11 | C11 | C10 | 119.6° | 120.0° |
| C11 | C10 | C9 | 118.9° | 120.0° |
| C10 | C9 | H9 | 108.7° | 109.4° |
| C10 | C9 | H9A | 108.2° | 109.4° |
| C10 | C9 | N2 | 111.8° | 109.5° |
| H9 | C9 | H9A | 111.3° | 109.5° |
| H9 | C9 | N2 | 108.7° | 109.5° |
| H9A | C9 | N2 | 108.2° | 109.5° |
| C9 | N2 | C1 | 119.0° | 120.1° |
| C9 | N2 | C3 | 123.3° | 120.1° |
| C1 | N2 | C3 | 117.7° | 119.7° |
| N2 | C1 | C6 | 119.6° | 118.7° |
| N2 | C1 | O8 | 122.9° | 120.6° |
| N2 | C3 | N4 | 119.9° | 121.2° |
| N2 | C3 | N18 | 123.7° | 119.4° |
| C3 | N4 | C5 | 124.0° | 121.3° |
| N4 | C3 | N18 | 116.3° | 119.4° |
| N4 | C5 | C6 | 119.7° | 120.1° |
| N4 | C5 | H5 | 120.1° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | C1 | 119.1° | 118.9° |
| C5 | C6 | BR7 | 112.6° | 120.6° |
| C1 | C6 | BR7 | 118.1° | 120.6° |
| C6 | C1 | O8 | 117.5° | 120.6° |
| C3 | N18 | C19 | 113.8° | 120.6° |
| C3 | N18 | C23 | 120.7° | 120.6° |
| C19 | N18 | C23 | 125.1° | 118.8° |
| N18 | C19 | C20 | 111.3° | 109.0° |
| N18 | C19 | H19 | 108.9° | 109.6° |
| N18 | C19 | H19A | 108.4° | 109.6° |
| N18 | C23 | H23 | 108.8° | 109.6° |
| N18 | C23 | H23A | 108.3° | 109.6° |
| N18 | C23 | C22 | 111.6° | 108.8° |
| H23 | C23 | H23A | 111.1° | 109.6° |
| H23 | C23 | C22 | 108.8° | 109.6° |
| H23A | C23 | C22 | 108.3° | 109.7° |
| C23 | C22 | C21 | 110.5° | 109.3° |
| C23 | C22 | H22 | 108.6° | 109.5° |
| C23 | C22 | N24 | 110.4° | 109.5° |
| C21 | C22 | H22 | 108.2° | 109.5° |
| C21 | C22 | N24 | 110.7° | 109.5° |
| C22 | C21 | C20 | 108.8° | 109.6° |
| C22 | C21 | H21 | 109.7° | 109.5° |
| C22 | C21 | H21A | 109.8° | 109.5° |
| H22 | C22 | N24 | 108.4° | 109.6° |
| C22 | N24 | HN24 | 109.5° | 111.0° |
| C22 | N24 | HN2A | 109.4° | 111.0° |
| HN24 | N24 | HN2A | 109.5° | 111.0° |
| C20 | C21 | H21 | 109.7° | 109.4° |
| C20 | C21 | H21A | 109.9° | 109.5° |
| C21 | C20 | C19 | 110.0° | 109.4° |
| C21 | C20 | H20 | 109.3° | 109.5° |
| C21 | C20 | H20A | 109.1° | 109.5° |
| H21 | C21 | H21A | 108.9° | 109.4° |
| C19 | C20 | H20 | 109.3° | 109.6° |
| C19 | C20 | H20A | 109.2° | 109.3° |
| C20 | C19 | H19 | 108.8° | 109.5° |
| C20 | C19 | H19A | 108.4° | 109.4° |
| H20 | C20 | H20A | 109.9° | 109.5° |
| H19 | C19 | H19A | 111.0° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C16 | C15 | C10 | 179.9° | 69.5° |
| N17 | C16 | C15 | C14 | 0.2° | 110.8° |
| C16 | C15 | C10 | C14 | 179.7° | 179.7° |
| C16 | C15 | C14 | C13 | 178.8° | 180.0° |
| C16 | C15 | C14 | H14 | 1.2° | 0.1° |
| C16 | C15 | C10 | C11 | 179.6° | 179.7° |
| C16 | C15 | C10 | C9 | 0.5° | 0.1° |
| C10 | C15 | C14 | C13 | 0.9° | 0.3° |
| C10 | C15 | C14 | H14 | 179.1° | 179.8° |
| C15 | C10 | C11 | C12 | 0.7° | 0.6° |
| C15 | C10 | C11 | H11 | 179.3° | 179.7° |
| C15 | C10 | C11 | C9 | 179.9° | 179.7° |
| C15 | C10 | C9 | H9 | 171.0° | 166.7° |
| C15 | C10 | C9 | H9A | 68.0° | 46.8° |
| C15 | C10 | C9 | N2 | 51.0° | 73.2° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.9° | 0.0° |
| C15 | C14 | C13 | H13 | 179.1° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.6° |
| C14 | C15 | C10 | C9 | 179.8° | 179.7° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| H14 | C14 | C13 | C12 | 179.1° | 179.9° |
| H14 | C14 | C13 | H13 | 0.9° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.3° | 179.9° |
| C13 | C12 | C11 | C10 | 0.7° | 0.3° |
| H13 | C13 | C12 | C11 | 179.9° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
| C12 | C11 | H11 | C10 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 179.4° | 179.7° |
| H12 | C12 | C11 | H11 | 0.8° | 0.0° |
| H12 | C12 | C11 | C10 | 179.2° | 179.7° |
| H11 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | C10 | C9 | H9 | 8.8° | 13.6° |
| C11 | C10 | C9 | H9A | 112.1° | 133.6° |
| C11 | C10 | C9 | N2 | 128.9° | 106.4° |
| C10 | C9 | H9 | H9A | 119.0° | 119.9° |
| C10 | C9 | H9 | N2 | 121.9° | 120.0° |
| C10 | C9 | H9A | N2 | 121.3° | 120.0° |
| C10 | C9 | N2 | C1 | 53.4° | 54.4° |
| C10 | C9 | N2 | C3 | 126.7° | 125.3° |
| H9 | C9 | H9A | N2 | 119.4° | 120.1° |
| H9 | C9 | N2 | C1 | 66.6° | 65.6° |
| H9 | C9 | N2 | C3 | 113.3° | 114.7° |
| H9A | C9 | N2 | C1 | 172.4° | 174.4° |
| H9A | C9 | N2 | C3 | 7.7° | 5.4° |
| C9 | N2 | C1 | C3 | 179.9° | 179.8° |
| C9 | N2 | C3 | N4 | 178.9° | 180.0° |
| C9 | N2 | C1 | C6 | 179.6° | 179.7° |
| C9 | N2 | C1 | O8 | 0.5° | 0.1° |
| C9 | N2 | C3 | N18 | 3.0° | 0.0° |
| C1 | N2 | C3 | N4 | 1.0° | 0.3° |
| N2 | C1 | C6 | C5 | 0.1° | 0.5° |
| N2 | C1 | C6 | O8 | 179.9° | 179.8° |
| N2 | C1 | C6 | BR7 | 142.8° | 179.8° |
| C1 | N2 | C3 | N18 | 176.9° | 179.8° |
| N2 | C3 | N4 | N18 | 176.2° | 180.0° |
| N2 | C3 | N4 | C5 | 1.5° | 0.0° |
| C3 | N2 | C1 | C6 | 0.3° | 0.5° |
| C3 | N2 | C1 | O8 | 179.6° | 179.7° |
| N2 | C3 | N18 | C19 | 59.0° | 43.9° |
| N2 | C3 | N18 | C23 | 127.5° | 136.4° |
| C3 | N4 | C5 | C6 | 1.3° | 0.0° |
| C3 | N4 | C5 | H5 | 178.7° | 180.0° |
| N4 | C3 | N18 | C19 | 117.0° | 136.1° |
| N4 | C3 | N18 | C23 | 56.4° | 43.7° |
| N4 | C5 | C6 | H5 | 180.0° | 179.9° |
| N4 | C5 | C6 | C1 | 0.5° | 0.3° |
| N4 | C5 | C6 | BR7 | 145.2° | 180.0° |
| C5 | N4 | C3 | N18 | 177.8° | 180.0° |
| C5 | C6 | C1 | BR7 | 142.8° | 179.7° |
| C5 | C6 | C1 | O8 | 179.8° | 179.7° |
| H5 | C5 | C6 | C1 | 179.5° | 179.8° |
| H5 | C5 | C6 | BR7 | 34.8° | 0.1° |
| BR7 | C6 | C1 | O8 | 37.1° | 0.0° |
| C3 | N18 | C19 | C23 | 173.2° | 179.8° |
| C3 | N18 | C23 | H23 | 37.3° | 113.8° |
| C3 | N18 | C23 | H23A | 83.6° | 6.5° |
| C3 | N18 | C23 | C22 | 157.3° | 126.4° |
| C3 | N18 | C19 | C20 | 155.0° | 126.5° |
| C3 | N18 | C19 | H19 | 85.0° | 6.6° |
| C3 | N18 | C19 | H19A | 35.8° | 113.8° |
| C19 | N18 | C23 | H23 | 150.0° | 66.4° |
| C19 | N18 | C23 | H23A | 89.1° | 173.3° |
| C19 | N18 | C23 | C22 | 30.0° | 53.3° |
| N18 | C19 | C20 | C21 | 47.2° | 54.3° |
| N18 | C19 | C20 | H19 | 120.0° | 120.0° |
| N18 | C19 | C20 | H19A | 119.2° | 119.8° |
| N18 | C19 | C20 | H20 | 72.8° | 174.5° |
| N18 | C19 | C20 | H20A | 167.0° | 65.6° |
| N18 | C19 | H19 | H19A | 119.3° | 120.4° |
| N18 | C23 | H23 | H23A | 119.1° | 120.3° |
| N18 | C23 | H23 | C22 | 121.7° | 119.3° |
| N18 | C23 | H23A | C22 | 121.2° | 119.4° |
| N18 | C23 | C22 | C21 | 43.5° | 54.6° |
| N18 | C23 | C22 | H22 | 162.0° | 65.3° |
| N18 | C23 | C22 | N24 | 79.3° | 174.6° |
| C23 | N18 | C19 | C20 | 31.8° | 53.3° |
| C23 | N18 | C19 | H19 | 88.1° | 173.1° |
| C23 | N18 | C19 | H19A | 151.0° | 66.4° |
| H23 | C23 | H23A | C22 | 119.4° | 120.3° |
| H23 | C23 | C22 | C21 | 163.5° | 65.2° |
| H23 | C23 | C22 | H22 | 78.0° | 175.0° |
| H23 | C23 | C22 | N24 | 40.7° | 54.8° |
| H23A | C23 | C22 | C21 | 75.6° | 174.5° |
| H23A | C23 | C22 | H22 | 42.9° | 54.6° |
| H23A | C23 | C22 | N24 | 161.6° | 65.5° |
| C23 | C22 | C21 | H22 | 118.8° | 119.9° |
| C23 | C22 | C21 | N24 | 122.6° | 120.0° |
| C23 | C22 | H22 | N24 | 119.9° | 120.1° |
| C23 | C22 | N24 | HN24 | 56.6° | 180.0° |
| C23 | C22 | N24 | HN2A | 63.4° | 56.1° |
| C23 | C22 | C21 | C20 | 63.2° | 61.3° |
| C23 | C22 | C21 | H21 | 176.8° | 58.7° |
| C23 | C22 | C21 | H21A | 57.1° | 178.6° |
| C21 | C22 | H22 | N24 | 120.1° | 120.1° |
| C21 | C22 | N24 | HN24 | 66.1° | 60.2° |
| C21 | C22 | N24 | HN2A | 173.9° | 63.8° |
| C22 | C21 | C20 | H21 | 120.0° | 120.1° |
| C22 | C21 | C20 | H21A | 120.3° | 120.1° |
| C22 | C21 | H21 | H21A | 120.3° | 120.0° |
| C22 | C21 | C20 | C19 | 65.1° | 61.2° |
| C22 | C21 | C20 | H20 | 54.8° | 178.6° |
| C22 | C21 | C20 | H20A | 175.1° | 58.6° |
| H22 | C22 | N24 | HN24 | 175.4° | 59.9° |
| H22 | C22 | N24 | HN2A | 55.4° | 176.1° |
| H22 | C22 | C21 | C20 | 178.0° | 58.6° |
| H22 | C22 | C21 | H21 | 58.0° | 178.6° |
| H22 | C22 | C21 | H21A | 61.7° | 61.5° |
| C22 | N24 | HN24 | HN2A | 120.0° | 124.0° |
| N24 | C22 | C21 | C20 | 59.4° | 178.7° |
| N24 | C22 | C21 | H21 | 60.6° | 61.3° |
| N24 | C22 | C21 | H21A | 179.7° | 58.6° |
| C20 | C21 | H21 | H21A | 120.3° | 119.9° |
| C21 | C20 | C19 | H20 | 120.0° | 120.1° |
| C21 | C20 | C19 | H20A | 119.8° | 119.9° |
| C21 | C20 | H20 | H20A | 119.8° | 120.0° |
| C21 | C20 | C19 | H19 | 72.8° | 174.3° |
| C21 | C20 | C19 | H19A | 166.4° | 65.5° |
| H21 | C21 | C20 | C19 | 174.9° | 58.9° |
| H21 | C21 | C20 | H20 | 65.1° | 61.3° |
| H21 | C21 | C20 | H20A | 55.1° | 178.7° |
| H21A | C21 | C20 | C19 | 55.1° | 178.7° |
| H21A | C21 | C20 | H20 | 175.1° | 58.6° |
| H21A | C21 | C20 | H20A | 64.6° | 61.5° |
| C19 | C20 | H20 | H20A | 119.8° | 119.9° |
| C20 | C19 | H19 | H19A | 119.3° | 120.1° |
| H20 | C20 | C19 | H19 | 167.2° | 65.6° |
| H20 | C20 | C19 | H19A | 46.4° | 54.7° |
| H20A | C20 | C19 | H19 | 47.0° | 54.4° |
| H20A | C20 | C19 | H19A | 73.8° | 174.6° |
