UM8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N2 | N | sing | 1.29Å | 1.36Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.41Å | |
| C18 | C16 | sing | 1.53Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.42Å | |
| C5 | C15 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| N4 | C15 | sing | 1.35Å | 1.34Å | |
| N4 | C16 | sing | 1.46Å | 1.46Å | |
| C15 | O | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N2 | 122.1° | 125.7° |
| C | N | C1 | 127.1° | 125.8° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.5° |
| N | N2 | N1 | 106.8° | 110.5° |
| N2 | N | C1 | 110.8° | 108.5° |
| N2 | N1 | C2 | 109.1° | 108.8° |
| N | C1 | C2 | 105.2° | 106.0° |
| N | C1 | H16 | 127.4° | 126.9° |
| N1 | C2 | C1 | 108.1° | 106.2° |
| N1 | C2 | C3 | 122.4° | 127.0° |
| C1 | C2 | C3 | 129.4° | 126.9° |
| C2 | C1 | H16 | 127.4° | 127.0° |
| C2 | C3 | C4 | 121.6° | 119.7° |
| C2 | C3 | N3 | 115.4° | 119.7° |
| C4 | C3 | N3 | 123.1° | 120.6° |
| C3 | C4 | C5 | 118.3° | 118.9° |
| C3 | C4 | H1 | 120.8° | 120.5° |
| C3 | N3 | C7 | 117.8° | 121.9° |
| C4 | C5 | C15 | 122.2° | 120.8° |
| C4 | C5 | C6 | 118.7° | 118.3° |
| C5 | C4 | H1 | 120.8° | 120.6° |
| N3 | C7 | C6 | 122.5° | 121.0° |
| N3 | C7 | C8 | 116.1° | 119.5° |
| C17 | C18 | C16 | 59.3° | 60.0° |
| C18 | C17 | C16 | 62.6° | 60.0° |
| C18 | C17 | H7 | 119.6° | 117.5° |
| C18 | C17 | H8 | 119.6° | 117.6° |
| C17 | C18 | H11 | 120.1° | 117.5° |
| C17 | C18 | H12 | 120.1° | 117.5° |
| C18 | C16 | C17 | 58.2° | 60.0° |
| C18 | C16 | N4 | 118.0° | 117.5° |
| C18 | C16 | H10 | 116.1° | 117.5° |
| C16 | C18 | H11 | 120.1° | 117.5° |
| C16 | C18 | H12 | 120.1° | 117.5° |
| C17 | C16 | N4 | 118.6° | 117.5° |
| C16 | C17 | H7 | 119.6° | 117.5° |
| C16 | C17 | H8 | 119.6° | 117.5° |
| C17 | C16 | H10 | 117.0° | 117.5° |
| C15 | C5 | C6 | 119.1° | 120.9° |
| C5 | C15 | N4 | 116.5° | 120.0° |
| C5 | C15 | O | 121.0° | 120.0° |
| C5 | C6 | C7 | 119.6° | 119.2° |
| C5 | C6 | H2 | 120.2° | 120.4° |
| C15 | N4 | C16 | 122.4° | 120.0° |
| N4 | C15 | O | 122.5° | 120.1° |
| C15 | N4 | H9 | 118.8° | 120.0° |
| C16 | N4 | H9 | 118.8° | 120.0° |
| N4 | C16 | H10 | 116.3° | 115.6° |
| C6 | C7 | C8 | 121.2° | 119.5° |
| C7 | C6 | H2 | 120.2° | 120.4° |
| C7 | C8 | C9 | 110.8° | 109.5° |
| C7 | C8 | H3 | 109.2° | 109.4° |
| C7 | C8 | H4 | 109.1° | 109.5° |
| C8 | C9 | C14 | 120.6° | 120.0° |
| C8 | C9 | C10 | 121.0° | 120.0° |
| C9 | C8 | H3 | 109.1° | 109.5° |
| C9 | C8 | H4 | 109.1° | 109.5° |
| C9 | C14 | C13 | 120.7° | 120.0° |
| C14 | C9 | C10 | 118.4° | 120.0° |
| C9 | C14 | H13 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H6 | 119.9° | 120.0° |
| C13 | C14 | H13 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H5 | 119.6° | 120.0° |
| C13 | C12 | C11 | 119.6° | 119.9° |
| C12 | C13 | H6 | 119.9° | 120.0° |
| C13 | C12 | H14 | 120.2° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H5 | 119.6° | 120.0° |
| C10 | C11 | H15 | 119.9° | 120.0° |
| C11 | C12 | H14 | 120.2° | 120.0° |
| C12 | C11 | H15 | 119.8° | 120.0° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 115.5° |
| H11 | C18 | H12 | 109.5° | 115.5° |
| H17 | C | H18 | 109.5° | 109.4° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N2 | C1 | 178.8° | 179.9° |
| C | N | N2 | N1 | 178.5° | 180.0° |
| C | N | C1 | C2 | 178.1° | 180.0° |
| C | N | C1 | H16 | 1.9° | 0.1° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C | H17 | H19 | 120.0° | 120.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | N2 | N1 | C2 | 0.1° | 0.1° |
| N2 | N | C1 | C2 | 0.7° | 0.0° |
| N2 | N | C1 | H16 | 179.3° | 180.0° |
| N2 | N | C | H17 | 0.0° | 90.0° |
| N2 | N | C | H18 | 120.0° | 150.0° |
| N2 | N | C | H19 | 120.0° | 30.0° |
| N1 | N2 | N | C1 | 0.4° | 0.1° |
| N2 | N1 | C2 | C1 | 0.5° | 0.0° |
| N2 | N1 | C2 | C3 | 176.6° | 180.0° |
| N | C1 | C2 | N1 | 0.7° | 0.0° |
| N | C1 | C2 | H16 | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 176.2° | 180.0° |
| C1 | N | C | H17 | 178.6° | 90.0° |
| C1 | N | C | H18 | 58.6° | 29.9° |
| C1 | N | C | H19 | 61.4° | 149.9° |
| N1 | C2 | C1 | C3 | 176.9° | 180.0° |
| N1 | C2 | C3 | C4 | 11.7° | 0.0° |
| N1 | C2 | C3 | N3 | 167.5° | 180.0° |
| N1 | C2 | C1 | H16 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 171.8° | 180.0° |
| C1 | C2 | C3 | N3 | 9.0° | 0.0° |
| C2 | C3 | C4 | N3 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C2 | C3 | N3 | C7 | 178.9° | 180.0° |
| C2 | C3 | C4 | H1 | 1.4° | 0.0° |
| C3 | C2 | C1 | H16 | 3.8° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | N3 | C7 | 0.2° | 0.0° |
| C3 | C4 | C5 | C15 | 176.7° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| N3 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | N3 | C7 | C6 | 0.4° | 0.0° |
| C3 | N3 | C7 | C8 | 175.7° | 180.0° |
| N3 | C3 | C4 | H1 | 179.5° | 180.0° |
| C4 | C5 | C15 | C6 | 177.7° | 180.0° |
| C4 | C5 | C15 | N4 | 32.6° | 0.0° |
| C4 | C5 | C15 | O | 149.5° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.0° |
| C4 | C5 | C6 | H2 | 178.9° | 179.9° |
| N3 | C7 | C6 | C5 | 0.9° | 0.0° |
| N3 | C7 | C6 | C8 | 175.9° | 179.9° |
| N3 | C7 | C8 | C9 | 80.0° | 55.0° |
| N3 | C7 | C6 | H2 | 179.1° | 179.9° |
| N3 | C7 | C8 | H3 | 159.8° | 65.1° |
| N3 | C7 | C8 | H4 | 40.2° | 175.0° |
| C17 | C18 | C16 | H11 | 109.3° | 107.5° |
| C17 | C18 | C16 | H12 | 109.3° | 107.5° |
| C18 | C17 | C16 | H7 | 110.2° | 107.5° |
| C18 | C17 | C16 | H8 | 110.2° | 107.6° |
| C18 | C17 | C16 | N4 | 106.9° | 107.5° |
| C18 | C17 | H7 | H8 | 143.3° | 145.7° |
| C17 | C18 | C16 | H10 | 106.9° | 107.5° |
| C17 | C18 | H11 | H12 | 145.1° | 145.6° |
| C18 | C16 | N4 | C15 | 77.7° | 136.4° |
| C18 | C16 | N4 | H10 | 145.0° | 145.7° |
| C18 | C16 | N4 | H9 | 102.3° | 43.6° |
| C16 | C18 | H11 | H12 | 145.1° | 145.7° |
| C17 | C16 | N4 | C15 | 144.8° | 155.0° |
| C17 | C16 | N4 | H10 | 147.9° | 145.6° |
| C16 | C17 | H7 | H8 | 143.3° | 145.6° |
| C17 | C16 | N4 | H9 | 35.2° | 25.0° |
| C5 | C15 | N4 | O | 177.8° | 180.0° |
| C5 | C15 | N4 | C16 | 176.2° | 180.0° |
| C15 | C5 | C6 | C7 | 176.6° | 180.0° |
| C15 | C5 | C4 | H1 | 3.3° | 0.0° |
| C15 | C5 | C6 | H2 | 3.4° | 0.1° |
| C5 | C15 | N4 | H9 | 3.8° | 0.0° |
| C6 | C5 | C15 | N4 | 145.1° | 180.0° |
| C6 | C5 | C15 | O | 32.8° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 175.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.0° | 180.0° |
| C15 | N4 | C16 | H9 | 180.0° | 180.0° |
| C15 | N4 | C16 | H10 | 67.3° | 9.4° |
| C16 | N4 | C15 | O | 1.6° | 0.0° |
| N4 | C16 | C17 | H7 | 3.2° | 145.0° |
| N4 | C16 | C17 | H8 | 142.9° | 0.1° |
| N4 | C16 | C18 | H11 | 142.8° | 145.0° |
| N4 | C16 | C18 | H12 | 1.4° | 0.0° |
| O | C15 | N4 | H9 | 178.4° | 180.0° |
| C6 | C7 | C8 | C9 | 96.2° | 124.9° |
| C6 | C7 | C8 | H3 | 24.0° | 115.0° |
| C6 | C7 | C8 | H4 | 143.7° | 4.9° |
| C7 | C8 | C9 | H3 | 120.2° | 120.0° |
| C7 | C8 | C9 | H4 | 120.2° | 120.0° |
| C7 | C8 | C9 | C14 | 84.6° | 90.0° |
| C7 | C8 | C9 | C10 | 93.5° | 90.1° |
| C8 | C7 | C6 | H2 | 5.0° | 0.0° |
| C7 | C8 | H3 | H4 | 119.4° | 119.9° |
| C8 | C9 | C14 | C10 | 178.1° | 179.9° |
| C8 | C9 | C14 | C13 | 177.9° | 180.0° |
| C8 | C9 | C10 | C11 | 177.7° | 180.0° |
| C9 | C8 | H3 | H4 | 119.4° | 120.0° |
| C8 | C9 | C10 | H5 | 2.4° | 0.4° |
| C8 | C9 | C14 | H13 | 2.1° | 0.0° |
| C9 | C14 | C13 | H13 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.3° |
| C14 | C9 | C10 | C11 | 0.5° | 0.1° |
| C14 | C9 | C8 | H3 | 155.2° | 150.0° |
| C14 | C9 | C8 | H4 | 35.6° | 30.0° |
| C14 | C9 | C10 | H5 | 179.5° | 179.7° |
| C9 | C14 | C13 | H6 | 179.8° | 179.8° |
| C13 | C14 | C9 | C10 | 0.2° | 0.1° |
| C14 | C13 | C12 | H6 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.3° | 0.6° |
| C14 | C13 | C12 | H14 | 179.7° | 179.4° |
| C9 | C10 | C11 | H5 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.3° | 0.4° |
| C10 | C9 | C8 | H3 | 26.7° | 29.9° |
| C10 | C9 | C8 | H4 | 146.3° | 149.9° |
| C10 | C9 | C14 | H13 | 179.8° | 179.9° |
| C9 | C10 | C11 | H15 | 179.6° | 179.7° |
| C13 | C12 | C11 | C10 | 0.1° | 0.6° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 179.8° | 179.7° |
| C13 | C12 | C11 | H15 | 180.0° | 179.4° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.4° |
| C12 | C11 | C10 | H5 | 179.6° | 180.0° |
| C11 | C12 | C13 | H6 | 179.7° | 180.0° |
| H5 | C10 | C11 | H15 | 0.4° | 0.0° |
| H6 | C13 | C14 | H13 | 0.2° | 0.3° |
| H6 | C13 | C12 | H14 | 0.3° | 0.0° |
| H7 | C17 | C16 | H10 | 144.5° | 0.0° |
| H7 | C17 | C18 | H11 | 140.6° | 0.0° |
| H7 | C17 | C18 | H12 | 0.9° | 145.0° |
| H8 | C17 | C16 | H10 | 4.8° | 144.9° |
| H8 | C17 | C18 | H11 | 0.9° | 145.0° |
| H8 | C17 | C18 | H12 | 140.6° | 0.0° |
| H9 | N4 | C16 | H10 | 112.7° | 170.7° |
| H10 | C16 | C18 | H11 | 2.3° | 0.0° |
| H10 | C16 | C18 | H12 | 143.8° | 145.1° |
| H14 | C12 | C11 | H15 | 0.0° | 0.6° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
