UME
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| N3 | N2 | sing | 1.29Å | 1.36Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| N2 | C9 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C3 | C2 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.51Å | 1.52Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N2 | N3 | 121.8° | 125.7° |
| C10 | N2 | C9 | 127.2° | 125.7° |
| N2 | C10 | H3 | 109.5° | 109.5° |
| N2 | C10 | H4 | 109.5° | 109.4° |
| N2 | C10 | H5 | 109.5° | 109.5° |
| N2 | N3 | N4 | 106.6° | 110.5° |
| N3 | N2 | C9 | 111.1° | 108.5° |
| N3 | N4 | C8 | 109.3° | 108.8° |
| N2 | C9 | C8 | 105.0° | 106.0° |
| N2 | C9 | H14 | 127.5° | 127.0° |
| N4 | C8 | C9 | 107.9° | 106.2° |
| N4 | C8 | C6 | 122.7° | 126.9° |
| C9 | C8 | C6 | 129.3° | 126.9° |
| C8 | C9 | H14 | 127.5° | 127.0° |
| C8 | C6 | C7 | 122.0° | 119.7° |
| C8 | C6 | N1 | 115.7° | 119.7° |
| C7 | C6 | N1 | 122.3° | 120.6° |
| C6 | C7 | C3 | 118.3° | 118.9° |
| C6 | C7 | H2 | 120.9° | 120.5° |
| C6 | N1 | C5 | 119.3° | 121.9° |
| C7 | C3 | C2 | 122.8° | 120.9° |
| C7 | C3 | C4 | 119.2° | 118.3° |
| C3 | C7 | H2 | 120.8° | 120.6° |
| N1 | C5 | C4 | 121.5° | 121.1° |
| N1 | C5 | C11 | 118.3° | 119.5° |
| C | C1 | N | 112.2° | 109.4° |
| C | C1 | H9 | 108.8° | 109.5° |
| C | C1 | H10 | 108.8° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| C2 | C3 | C4 | 117.9° | 120.9° |
| C3 | C2 | N | 117.2° | 120.0° |
| C3 | C2 | O | 120.6° | 119.9° |
| C3 | C4 | C5 | 119.3° | 119.2° |
| C3 | C4 | H1 | 120.4° | 120.4° |
| C12 | C11 | C5 | 112.8° | 109.5° |
| C12 | C11 | C13 | 111.6° | 109.5° |
| C12 | C11 | H15 | 107.2° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H17 | 109.4° | 109.4° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C4 | C5 | C11 | 120.0° | 119.5° |
| C5 | C4 | H1 | 120.4° | 120.4° |
| C5 | C11 | C13 | 110.2° | 109.5° |
| C5 | C11 | H15 | 107.4° | 109.5° |
| C2 | N | C1 | 122.3° | 119.9° |
| N | C2 | O | 122.2° | 120.1° |
| C2 | N | H8 | 118.8° | 120.0° |
| C1 | N | H8 | 118.9° | 120.0° |
| N | C1 | H9 | 108.8° | 109.5° |
| N | C1 | H10 | 108.8° | 109.5° |
| C11 | C13 | C14 | 120.4° | 120.0° |
| C11 | C13 | C18 | 121.0° | 120.0° |
| C13 | C11 | H15 | 107.3° | 109.5° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C14 | C13 | C18 | 118.6° | 119.9° |
| C13 | C14 | H21 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H6 | 119.9° | 120.0° |
| C15 | C14 | H21 | 119.7° | 120.0° |
| C13 | C18 | C17 | 120.6° | 120.0° |
| C13 | C18 | H19 | 119.7° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H6 | 119.9° | 120.0° |
| C15 | C16 | H20 | 120.2° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H7 | 119.9° | 119.9° |
| C17 | C18 | H19 | 119.7° | 120.1° |
| C16 | C17 | H7 | 119.9° | 120.0° |
| C17 | C16 | H20 | 120.2° | 120.0° |
| H3 | C10 | H4 | 109.4° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.4° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N2 | N3 | C9 | 179.4° | 180.0° |
| C10 | N2 | N3 | N4 | 179.8° | 180.0° |
| C10 | N2 | C9 | C8 | 179.3° | 180.0° |
| N2 | C10 | H3 | H4 | 120.0° | 120.0° |
| N2 | C10 | H3 | H5 | 120.0° | 120.0° |
| N2 | C10 | H4 | H5 | 120.0° | 119.9° |
| C10 | N2 | C9 | H14 | 0.7° | 0.0° |
| N2 | N3 | N4 | C8 | 0.7° | 0.0° |
| N3 | N2 | C9 | C8 | 0.1° | 0.0° |
| N3 | N2 | C10 | H3 | 0.0° | 90.0° |
| N3 | N2 | C10 | H4 | 120.0° | 150.0° |
| N3 | N2 | C10 | H5 | 120.0° | 30.1° |
| N3 | N2 | C9 | H14 | 179.9° | 180.0° |
| N4 | N3 | N2 | C9 | 0.4° | 0.0° |
| N3 | N4 | C8 | C9 | 0.8° | 0.0° |
| N3 | N4 | C8 | C6 | 177.4° | 180.0° |
| N2 | C9 | C8 | N4 | 0.5° | 0.0° |
| N2 | C9 | C8 | H14 | 180.0° | 180.0° |
| N2 | C9 | C8 | C6 | 177.6° | 179.9° |
| C9 | N2 | C10 | H3 | 179.3° | 90.0° |
| C9 | N2 | C10 | H4 | 59.3° | 30.0° |
| C9 | N2 | C10 | H5 | 60.7° | 149.9° |
| N4 | C8 | C9 | C6 | 178.1° | 179.9° |
| N4 | C8 | C6 | C7 | 9.9° | 0.0° |
| N4 | C8 | C6 | N1 | 169.6° | 179.9° |
| N4 | C8 | C9 | H14 | 179.5° | 180.0° |
| C9 | C8 | C6 | C7 | 172.3° | 180.0° |
| C9 | C8 | C6 | N1 | 8.3° | 0.1° |
| C8 | C6 | C7 | N1 | 179.4° | 179.9° |
| C8 | C6 | C7 | C3 | 178.9° | 180.0° |
| C8 | C6 | N1 | C5 | 178.6° | 180.0° |
| C8 | C6 | C7 | H2 | 1.2° | 0.0° |
| C6 | C8 | C9 | H14 | 2.4° | 0.0° |
| C6 | C7 | C3 | H2 | 180.0° | 180.0° |
| C7 | C6 | N1 | C5 | 0.8° | 0.1° |
| C6 | C7 | C3 | C2 | 179.3° | 180.0° |
| C6 | C7 | C3 | C4 | 0.3° | 0.0° |
| N1 | C6 | C7 | C3 | 0.6° | 0.1° |
| C6 | N1 | C5 | C4 | 0.8° | 0.1° |
| C6 | N1 | C5 | C11 | 175.1° | 179.9° |
| N1 | C6 | C7 | H2 | 179.4° | 179.9° |
| C7 | C3 | C2 | C4 | 179.6° | 179.9° |
| C7 | C3 | C4 | C5 | 0.2° | 0.1° |
| C7 | C3 | C2 | N | 27.8° | 0.0° |
| C7 | C3 | C2 | O | 153.7° | 180.0° |
| C7 | C3 | C4 | H1 | 179.8° | 180.0° |
| N1 | C5 | C4 | C3 | 0.5° | 0.0° |
| N1 | C5 | C11 | C12 | 36.2° | 145.0° |
| N1 | C5 | C4 | C11 | 175.8° | 180.0° |
| N1 | C5 | C11 | C13 | 89.2° | 95.0° |
| N1 | C5 | C4 | H1 | 179.5° | 179.9° |
| N1 | C5 | C11 | H15 | 154.2° | 25.0° |
| C | C1 | N | C2 | 138.1° | 180.0° |
| C | C1 | N | H9 | 120.4° | 120.0° |
| C | C1 | N | H10 | 120.4° | 119.9° |
| C | C1 | N | H8 | 41.9° | 0.1° |
| C | C1 | H9 | H10 | 118.7° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 179.4° | 180.0° |
| C3 | C2 | N | O | 178.5° | 180.0° |
| C3 | C2 | N | C1 | 172.8° | 180.0° |
| C2 | C3 | C4 | H1 | 0.6° | 0.1° |
| C2 | C3 | C7 | H2 | 0.7° | 0.1° |
| C3 | C2 | N | H8 | 7.2° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C11 | 175.3° | 180.0° |
| C4 | C3 | C2 | N | 151.8° | 180.0° |
| C4 | C3 | C2 | O | 26.7° | 0.0° |
| C4 | C3 | C7 | H2 | 179.7° | 180.0° |
| C12 | C11 | C5 | C4 | 147.8° | 35.0° |
| C12 | C11 | C5 | C13 | 125.4° | 120.0° |
| C12 | C11 | C5 | H15 | 118.0° | 120.0° |
| C12 | C11 | C13 | H15 | 117.2° | 120.0° |
| C12 | C11 | C13 | C14 | 60.5° | 59.7° |
| C12 | C11 | C13 | C18 | 120.9° | 120.0° |
| C11 | C12 | H16 | H17 | 120.0° | 120.0° |
| C11 | C12 | H16 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C4 | C5 | C11 | C13 | 86.8° | 85.0° |
| C4 | C5 | C11 | H15 | 29.8° | 155.0° |
| C5 | C11 | C13 | H15 | 116.6° | 120.0° |
| C5 | C11 | C13 | C14 | 65.7° | 60.3° |
| C5 | C11 | C13 | C18 | 112.9° | 120.0° |
| C11 | C5 | C4 | H1 | 4.7° | 0.1° |
| C5 | C11 | C12 | H16 | 180.0° | 60.0° |
| C5 | C11 | C12 | H17 | 60.0° | 180.0° |
| C5 | C11 | C12 | H18 | 60.0° | 60.0° |
| C2 | N | C1 | H8 | 180.0° | 179.9° |
| C2 | N | C1 | H9 | 101.5° | 60.0° |
| C2 | N | C1 | H10 | 17.7° | 60.1° |
| C1 | N | C2 | O | 5.7° | 0.0° |
| N | C1 | H9 | H10 | 118.7° | 120.1° |
| N | C1 | C | H11 | 180.0° | 60.0° |
| N | C1 | C | H12 | 60.0° | 60.0° |
| N | C1 | C | H13 | 60.0° | 180.0° |
| O | C2 | N | H8 | 174.3° | 180.0° |
| C11 | C13 | C14 | C18 | 178.6° | 179.7° |
| C11 | C13 | C14 | C15 | 178.0° | 179.7° |
| C11 | C13 | C18 | C17 | 178.0° | 180.0° |
| C13 | C11 | C12 | H16 | 55.3° | 60.0° |
| C13 | C11 | C12 | H17 | 175.3° | 60.0° |
| C13 | C11 | C12 | H18 | 64.7° | 180.0° |
| C11 | C13 | C18 | H19 | 2.0° | 0.0° |
| C11 | C13 | C14 | H21 | 2.0° | 0.3° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.6° | 0.3° |
| C13 | C14 | C15 | H6 | 179.9° | 179.8° |
| C14 | C13 | C11 | H15 | 177.7° | 179.7° |
| C14 | C13 | C18 | H19 | 179.4° | 179.7° |
| C15 | C14 | C13 | C18 | 0.7° | 0.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.6° | 0.2° |
| C14 | C15 | C16 | H20 | 179.4° | 179.7° |
| C13 | C18 | C17 | H19 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.5° |
| C13 | C18 | C17 | H7 | 180.0° | 180.0° |
| C18 | C13 | C11 | H15 | 3.7° | 0.0° |
| C18 | C13 | C14 | H21 | 179.4° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.5° |
| C15 | C16 | C17 | H20 | 180.0° | 179.9° |
| C15 | C16 | C17 | H7 | 179.4° | 179.9° |
| C16 | C15 | C14 | H21 | 180.0° | 180.0° |
| C18 | C17 | C16 | H7 | 180.0° | 179.4° |
| C18 | C17 | C16 | H20 | 179.4° | 179.4° |
| C17 | C16 | C15 | H6 | 179.4° | 180.0° |
| C16 | C17 | C18 | H19 | 180.0° | 179.5° |
| H3 | C10 | H4 | H5 | 120.0° | 120.1° |
| H6 | C15 | C16 | H20 | 0.6° | 0.1° |
| H6 | C15 | C14 | H21 | 0.0° | 0.2° |
| H7 | C17 | C18 | H19 | 0.0° | 0.0° |
| H7 | C17 | C16 | H20 | 0.6° | 0.0° |
| H8 | N | C1 | H9 | 78.5° | 119.9° |
| H8 | N | C1 | H10 | 162.3° | 120.0° |
| H9 | C1 | C | H11 | 59.6° | 180.0° |
| H9 | C1 | C | H12 | 60.4° | 60.0° |
| H9 | C1 | C | H13 | 179.6° | 60.0° |
| H10 | C1 | C | H11 | 59.6° | 60.0° |
| H10 | C1 | C | H12 | 179.6° | 180.0° |
| H10 | C1 | C | H13 | 60.4° | 60.1° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
| H15 | C11 | C12 | H16 | 61.9° | 180.0° |
| H15 | C11 | C12 | H17 | 58.1° | 60.0° |
| H15 | C11 | C12 | H18 | 178.1° | 60.0° |
| H16 | C12 | H17 | H18 | 120.0° | 120.0° |
