UMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | sing | 1.43Å | 1.41Å | |
| O1 | C14 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C15 | sing | 1.47Å | 1.46Å | |
| N2 | C11 | sing | 1.38Å | 1.35Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| N1 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.46Å | 1.44Å | Aromatic |
| C4 | C17 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | N4 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O1 | C14 | 106.8° | 113.7° |
| O1 | C13 | C12 | 111.0° | 109.3° |
| O1 | C13 | H13 | 109.1° | 109.5° |
| O1 | C13 | H12 | 109.1° | 109.5° |
| O1 | C14 | C15 | 110.0° | 109.2° |
| O1 | C14 | H14 | 109.3° | 109.5° |
| O1 | C14 | H15 | 109.3° | 109.5° |
| C13 | C12 | N2 | 113.0° | 109.2° |
| C13 | C12 | H10 | 108.6° | 109.5° |
| C13 | C12 | H11 | 108.6° | 109.5° |
| C12 | C13 | H13 | 109.1° | 109.5° |
| C12 | C13 | H12 | 109.1° | 109.5° |
| C12 | N2 | C15 | 118.1° | 110.8° |
| C12 | N2 | C11 | 121.3° | 111.0° |
| N2 | C12 | H10 | 108.6° | 109.6° |
| N2 | C12 | H11 | 108.6° | 109.5° |
| C15 | N2 | C11 | 120.0° | 110.9° |
| N2 | C15 | C14 | 111.6° | 109.2° |
| N2 | C15 | H16 | 108.9° | 109.6° |
| N2 | C15 | H17 | 108.9° | 109.6° |
| N2 | C11 | N1 | 117.5° | 119.2° |
| N2 | C11 | N3 | 117.5° | 119.3° |
| C15 | C14 | H14 | 109.3° | 109.5° |
| C15 | C14 | H15 | 109.3° | 109.5° |
| C14 | C15 | H16 | 108.9° | 109.5° |
| C14 | C15 | H17 | 108.9° | 109.5° |
| C11 | N1 | C10 | 115.7° | 120.7° |
| N1 | C11 | N3 | 125.0° | 121.6° |
| N1 | C10 | C9 | 123.0° | 119.2° |
| N1 | C10 | H9 | 118.5° | 120.4° |
| C11 | N3 | C8 | 117.3° | 120.7° |
| C10 | C9 | C8 | 118.0° | 118.5° |
| C9 | C10 | H9 | 118.5° | 120.4° |
| C10 | C9 | H8 | 121.0° | 120.7° |
| N3 | C8 | C9 | 121.0° | 119.2° |
| N3 | C8 | C7 | 117.6° | 120.4° |
| C3 | C2 | C1 | 121.7° | 120.5° |
| C2 | C3 | C4 | 118.0° | 119.7° |
| C3 | C2 | H2 | 119.1° | 119.7° |
| C2 | C3 | H3 | 121.0° | 120.2° |
| C2 | C1 | C18 | 121.2° | 120.7° |
| C1 | C2 | H2 | 119.1° | 119.8° |
| C2 | C1 | H1 | 119.4° | 119.6° |
| C3 | C4 | C5 | 134.3° | 134.0° |
| C3 | C4 | C17 | 119.0° | 120.0° |
| C4 | C3 | H3 | 121.0° | 120.1° |
| C5 | C6 | C7 | 111.0° | 109.5° |
| C6 | C5 | C4 | 126.8° | 126.6° |
| C6 | C5 | C16 | 126.8° | 126.5° |
| C5 | C6 | H5 | 109.1° | 109.5° |
| C5 | C6 | H4 | 109.1° | 109.4° |
| C6 | C7 | C8 | 112.2° | 109.4° |
| C7 | C6 | H5 | 109.1° | 109.5° |
| C7 | C6 | H4 | 109.1° | 109.5° |
| C6 | C7 | H6 | 108.8° | 109.5° |
| C6 | C7 | H7 | 108.8° | 109.4° |
| C9 | C8 | C7 | 121.4° | 120.4° |
| C8 | C9 | H8 | 121.0° | 120.7° |
| C8 | C7 | H6 | 108.8° | 109.5° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C5 | C4 | C17 | 106.7° | 106.1° |
| C4 | C5 | C16 | 106.3° | 106.9° |
| C4 | C17 | C18 | 123.1° | 119.3° |
| C4 | C17 | N4 | 107.3° | 107.1° |
| C1 | C18 | C17 | 116.5° | 119.8° |
| C18 | C1 | H1 | 119.4° | 119.7° |
| C1 | C18 | H20 | 121.7° | 120.1° |
| C5 | C16 | N4 | 110.4° | 109.9° |
| C5 | C16 | H18 | 124.8° | 125.0° |
| C18 | C17 | N4 | 129.5° | 133.5° |
| C17 | C18 | H20 | 121.8° | 120.1° |
| C17 | N4 | C16 | 108.9° | 109.9° |
| C17 | N4 | H19 | 125.5° | 125.0° |
| C16 | N4 | H19 | 125.5° | 125.1° |
| N4 | C16 | H18 | 124.8° | 125.1° |
| H5 | C6 | H4 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H13 | C13 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | C12 | H13 | 120.2° | 120.0° |
| O1 | C13 | C12 | H12 | 120.2° | 120.0° |
| O1 | C13 | C12 | N2 | 46.8° | 56.9° |
| C13 | O1 | C14 | C15 | 70.3° | 58.7° |
| O1 | C13 | C12 | H10 | 73.7° | 63.1° |
| O1 | C13 | C12 | H11 | 167.3° | 176.8° |
| O1 | C13 | H13 | H12 | 119.3° | 120.2° |
| C13 | O1 | C14 | H14 | 49.8° | 178.6° |
| C13 | O1 | C14 | H15 | 169.7° | 61.3° |
| C14 | O1 | C13 | C12 | 67.1° | 58.7° |
| O1 | C14 | C15 | N2 | 52.4° | 56.9° |
| O1 | C14 | C15 | H14 | 120.1° | 119.9° |
| O1 | C14 | C15 | H15 | 120.1° | 120.0° |
| C14 | O1 | C13 | H13 | 172.7° | 61.2° |
| C14 | O1 | C13 | H12 | 53.1° | 178.6° |
| O1 | C14 | H14 | H15 | 119.7° | 120.1° |
| O1 | C14 | C15 | H16 | 67.9° | 176.8° |
| O1 | C14 | C15 | H17 | 172.8° | 63.1° |
| C13 | C12 | N2 | H10 | 120.5° | 119.9° |
| C13 | C12 | N2 | H11 | 120.5° | 119.9° |
| C13 | C12 | N2 | C15 | 30.4° | 58.7° |
| C13 | C12 | N2 | C11 | 158.6° | 177.6° |
| C13 | C12 | H10 | H11 | 118.4° | 120.1° |
| C12 | C13 | H13 | H12 | 119.3° | 120.1° |
| C12 | N2 | C15 | C11 | 171.1° | 123.7° |
| C12 | N2 | C15 | C14 | 33.1° | 58.7° |
| C12 | N2 | C11 | N1 | 13.6° | 0.0° |
| C12 | N2 | C11 | N3 | 165.6° | 180.0° |
| N2 | C12 | H10 | H11 | 118.4° | 120.1° |
| N2 | C12 | C13 | H13 | 167.0° | 63.1° |
| N2 | C12 | C13 | H12 | 73.4° | 176.9° |
| C12 | N2 | C15 | H16 | 87.2° | 178.6° |
| C12 | N2 | C15 | H17 | 153.4° | 61.3° |
| N2 | C15 | C14 | H16 | 120.3° | 120.0° |
| N2 | C15 | C14 | H17 | 120.3° | 120.0° |
| C15 | N2 | C11 | N1 | 175.6° | 123.6° |
| C15 | N2 | C11 | N3 | 5.2° | 56.4° |
| C15 | N2 | C12 | H10 | 90.1° | 61.2° |
| C15 | N2 | C12 | H11 | 150.9° | 178.6° |
| N2 | C15 | C14 | H14 | 67.6° | 176.8° |
| N2 | C15 | C14 | H15 | 172.5° | 63.1° |
| N2 | C15 | H16 | H17 | 119.0° | 120.2° |
| C11 | N2 | C15 | C14 | 155.8° | 177.6° |
| N2 | C11 | N1 | N3 | 179.2° | 180.0° |
| N2 | C11 | N1 | C10 | 179.7° | 180.0° |
| N2 | C11 | N3 | C8 | 178.8° | 180.0° |
| C11 | N2 | C12 | H10 | 80.9° | 62.5° |
| C11 | N2 | C12 | H11 | 38.1° | 57.7° |
| C11 | N2 | C15 | H16 | 83.9° | 57.7° |
| C11 | N2 | C15 | H17 | 35.5° | 62.5° |
| C15 | C14 | H14 | H15 | 119.8° | 120.1° |
| C14 | C15 | H16 | H17 | 119.0° | 120.1° |
| C11 | N1 | C10 | C9 | 2.1° | 0.0° |
| N1 | C11 | N3 | C8 | 0.4° | 0.0° |
| C11 | N1 | C10 | H9 | 177.9° | 180.0° |
| C10 | N1 | C11 | N3 | 1.1° | 0.0° |
| N1 | C10 | C9 | H9 | 180.0° | 180.0° |
| N1 | C10 | C9 | C8 | 1.6° | 0.0° |
| N1 | C10 | C9 | H8 | 178.4° | 180.0° |
| C11 | N3 | C8 | C9 | 1.0° | 0.1° |
| C11 | N3 | C8 | C7 | 177.9° | 180.0° |
| C10 | C9 | C8 | N3 | 0.1° | 0.1° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.8° | 180.0° |
| N3 | C8 | C7 | C6 | 24.5° | 55.0° |
| N3 | C8 | C9 | C7 | 178.8° | 179.9° |
| N3 | C8 | C7 | H6 | 95.9° | 175.0° |
| N3 | C8 | C7 | H7 | 144.9° | 64.9° |
| N3 | C8 | C9 | H8 | 179.9° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 179.9° |
| C2 | C3 | C4 | C17 | 1.0° | 0.0° |
| C3 | C2 | C1 | C18 | 7.3° | 0.0° |
| C3 | C2 | C1 | H1 | 172.7° | 180.0° |
| C1 | C2 | C3 | C4 | 3.9° | 0.0° |
| C2 | C1 | C18 | H1 | 180.0° | 179.9° |
| C2 | C1 | C18 | C17 | 7.4° | 0.0° |
| C2 | C1 | C18 | H20 | 172.6° | 180.0° |
| C1 | C2 | C3 | H3 | 176.1° | 180.0° |
| C3 | C4 | C5 | C6 | 3.3° | 0.0° |
| C3 | C4 | C5 | C17 | 179.1° | 180.0° |
| C3 | C4 | C5 | C16 | 177.4° | 180.0° |
| C3 | C4 | C17 | C18 | 1.6° | 0.0° |
| C3 | C4 | C17 | N4 | 174.5° | 180.0° |
| C4 | C3 | C2 | H2 | 176.2° | 179.7° |
| C5 | C6 | C7 | H5 | 120.2° | 120.1° |
| C5 | C6 | C7 | H4 | 120.2° | 119.9° |
| C5 | C6 | C7 | C8 | 175.5° | 180.0° |
| C6 | C5 | C4 | C16 | 179.3° | 180.0° |
| C6 | C5 | C4 | C17 | 177.6° | 180.0° |
| C6 | C5 | C16 | N4 | 178.6° | 180.0° |
| C5 | C6 | H5 | H4 | 119.2° | 120.0° |
| C6 | C5 | C16 | H18 | 1.4° | 0.0° |
| C5 | C6 | C7 | H6 | 64.1° | 60.0° |
| C5 | C6 | C7 | H7 | 55.1° | 60.1° |
| C6 | C7 | C8 | C9 | 154.4° | 125.0° |
| C6 | C7 | C8 | H6 | 120.4° | 120.0° |
| C6 | C7 | C8 | H7 | 120.4° | 120.0° |
| C7 | C6 | C5 | C4 | 59.7° | 85.0° |
| C7 | C6 | C5 | C16 | 121.1° | 95.0° |
| C7 | C6 | H5 | H4 | 119.3° | 120.0° |
| C6 | C7 | H6 | H7 | 118.8° | 120.0° |
| C8 | C9 | C10 | H9 | 178.4° | 180.0° |
| C9 | C8 | C7 | H6 | 85.2° | 5.1° |
| C9 | C8 | C7 | H7 | 33.9° | 115.0° |
| C8 | C7 | C6 | H5 | 55.3° | 60.0° |
| C8 | C7 | C6 | H4 | 64.2° | 60.0° |
| C8 | C7 | H6 | H7 | 118.7° | 120.0° |
| C7 | C8 | C9 | H8 | 1.2° | 0.1° |
| C5 | C4 | C17 | C18 | 179.2° | 180.0° |
| C5 | C4 | C17 | N4 | 4.8° | 0.0° |
| C4 | C5 | C16 | N4 | 2.1° | 0.0° |
| C4 | C5 | C6 | H5 | 60.6° | 155.0° |
| C4 | C5 | C6 | H4 | 180.0° | 35.0° |
| C4 | C5 | C16 | H18 | 178.0° | 180.0° |
| C5 | C4 | C3 | H3 | 0.1° | 0.1° |
| C4 | C17 | C18 | C1 | 4.7° | 0.0° |
| C17 | C4 | C5 | C16 | 1.7° | 0.0° |
| C4 | C17 | C18 | N4 | 175.1° | 180.0° |
| C4 | C17 | N4 | C16 | 6.1° | 0.0° |
| C4 | C17 | N4 | H19 | 173.9° | 179.9° |
| C4 | C17 | C18 | H20 | 175.3° | 180.0° |
| C17 | C4 | C3 | H3 | 178.9° | 180.0° |
| C1 | C18 | C17 | H20 | 180.0° | 180.0° |
| C1 | C18 | C17 | N4 | 170.5° | 179.9° |
| C18 | C1 | C2 | H2 | 172.7° | 179.7° |
| C5 | C16 | N4 | C17 | 5.2° | 0.0° |
| C5 | C16 | N4 | H18 | 180.0° | 180.0° |
| C5 | C16 | N4 | H19 | 174.8° | 180.0° |
| C16 | C5 | C6 | H5 | 118.6° | 25.1° |
| C16 | C5 | C6 | H4 | 0.9° | 145.0° |
| C18 | C17 | N4 | C16 | 178.2° | 179.9° |
| C18 | C17 | N4 | H19 | 1.8° | 0.0° |
| C17 | C18 | C1 | H1 | 172.6° | 180.0° |
| C17 | N4 | C16 | H19 | 180.0° | 179.9° |
| C17 | N4 | C16 | H18 | 174.8° | 180.0° |
| N4 | C17 | C18 | H20 | 9.5° | 0.0° |
| H2 | C2 | C1 | H1 | 7.3° | 0.2° |
| H2 | C2 | C3 | H3 | 3.9° | 0.3° |
| H19 | N4 | C16 | H18 | 5.2° | 0.0° |
| H5 | C6 | C7 | H6 | 175.7° | 180.0° |
| H5 | C6 | C7 | H7 | 65.1° | 60.0° |
| H4 | C6 | C7 | H6 | 56.2° | 60.0° |
| H4 | C6 | C7 | H7 | 175.3° | 180.0° |
| H1 | C1 | C18 | H20 | 7.4° | 0.1° |
| H9 | C10 | C9 | H8 | 1.6° | 0.0° |
| H10 | C12 | C13 | H13 | 46.5° | 177.0° |
| H10 | C12 | C13 | H12 | 166.1° | 56.9° |
| H11 | C12 | C13 | H13 | 72.4° | 56.8° |
| H11 | C12 | C13 | H12 | 47.1° | 63.2° |
| H14 | C14 | C15 | H16 | 172.0° | 63.3° |
| H14 | C14 | C15 | H17 | 52.7° | 56.8° |
| H15 | C14 | C15 | H16 | 52.2° | 56.8° |
| H15 | C14 | C15 | H17 | 67.2° | 176.9° |
