8UM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.34Å | 1.34Å | |
| C12 | N22 | sing | 1.37Å | 1.36Å | |
| C11 | C6 | sing | 1.46Å | 1.46Å | |
| N22 | C14 | sing | 1.35Å | 1.38Å | |
| C6 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C5 | sing | 1.47Å | 1.49Å | |
| C14 | O25 | doub | 1.22Å | 1.22Å | |
| C5 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | F29 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N24 | sing | 1.40Å | 1.44Å | |
| N24 | S31 | sing | 1.66Å | 1.72Å | |
| O27 | S31 | doub | 1.42Å | 1.46Å | |
| S31 | C10 | sing | 1.76Å | 1.75Å | |
| S31 | O28 | doub | 1.42Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| C10 | S30 | sing | 1.76Å | 1.71Å | Aromatic |
| C10 | C2 | doub | 1.34Å | 1.38Å | Aromatic |
| S30 | C9 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C15 | sing | 1.47Å | 1.45Å | |
| C21 | C18 | sing | 1.53Å | 1.54Å | |
| C15 | C13 | doub | 1.33Å | 1.36Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C13 | N23 | sing | 1.39Å | 1.37Å | |
| N23 | C16 | sing | 1.35Å | 1.39Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C16 | sing | 1.51Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C16 | O26 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| N23 | H19 | sing | 0.97Å | 1.00Å | |
| N24 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | N22 | 122.9° | 122.4° |
| C12 | C11 | C6 | 119.0° | 119.5° |
| C12 | C11 | H5 | 120.5° | 120.3° |
| C11 | C12 | H6 | 118.5° | 118.8° |
| C12 | N22 | C14 | 122.7° | 122.3° |
| N22 | C12 | H6 | 118.6° | 118.9° |
| C12 | N22 | H18 | 118.7° | 118.8° |
| C11 | C6 | C4 | 120.9° | 121.8° |
| C11 | C6 | C5 | 119.0° | 118.3° |
| C6 | C11 | H5 | 120.5° | 120.3° |
| N22 | C14 | C5 | 116.6° | 119.2° |
| N22 | C14 | O25 | 122.7° | 120.4° |
| C14 | N22 | H18 | 118.7° | 118.9° |
| C4 | C6 | C5 | 120.1° | 119.8° |
| C6 | C4 | C8 | 118.9° | 119.6° |
| C6 | C4 | H2 | 120.5° | 120.2° |
| C6 | C5 | C14 | 119.4° | 118.3° |
| C6 | C5 | C3 | 120.4° | 119.9° |
| C4 | C8 | F29 | 120.2° | 119.7° |
| C4 | C8 | C7 | 121.2° | 120.6° |
| C8 | C4 | H2 | 120.5° | 120.2° |
| C5 | C14 | O25 | 120.7° | 120.4° |
| C14 | C5 | C3 | 120.2° | 121.8° |
| C5 | C3 | C7 | 119.0° | 119.5° |
| C5 | C3 | H3 | 120.5° | 120.3° |
| F29 | C8 | C7 | 118.5° | 119.7° |
| C8 | C7 | C3 | 120.1° | 120.5° |
| C8 | C7 | N24 | 116.8° | 119.7° |
| C3 | C7 | N24 | 122.9° | 119.7° |
| C7 | C3 | H3 | 120.5° | 120.2° |
| C7 | N24 | S31 | 126.8° | 120.0° |
| C7 | N24 | H20 | 105.0° | 120.0° |
| N24 | S31 | O27 | 111.8° | 106.4° |
| N24 | S31 | C10 | 105.8° | 107.2° |
| N24 | S31 | O28 | 107.7° | 106.4° |
| S31 | N24 | H20 | 105.0° | 120.0° |
| O27 | S31 | C10 | 101.1° | 106.4° |
| O27 | S31 | O28 | 118.9° | 123.1° |
| C10 | S31 | O28 | 110.7° | 106.4° |
| S31 | C10 | S30 | 116.8° | 125.1° |
| S31 | C10 | C2 | 130.8° | 125.1° |
| C20 | C21 | C18 | 110.8° | 109.5° |
| C21 | C20 | H13 | 109.5° | 109.5° |
| C21 | C20 | H14 | 109.4° | 109.4° |
| C21 | C20 | H15 | 109.5° | 109.5° |
| C20 | C21 | H16 | 109.2° | 109.4° |
| C20 | C21 | H17 | 109.2° | 109.4° |
| S30 | C10 | C2 | 112.4° | 109.8° |
| C10 | S30 | C9 | 91.4° | 91.1° |
| C10 | C2 | C1 | 112.5° | 115.2° |
| C10 | C2 | H4 | 123.7° | 122.4° |
| S30 | C9 | C1 | 112.2° | 109.4° |
| S30 | C9 | C15 | 122.6° | 125.3° |
| C2 | C1 | C9 | 111.5° | 114.6° |
| C2 | C1 | H1 | 124.2° | 122.7° |
| C1 | C2 | H4 | 123.7° | 122.4° |
| C1 | C9 | C15 | 125.2° | 125.3° |
| C9 | C1 | H1 | 124.3° | 122.7° |
| C9 | C15 | C13 | 120.9° | 119.7° |
| C9 | C15 | C17 | 119.6° | 119.7° |
| C21 | C18 | C17 | 103.5° | 109.5° |
| C21 | C18 | C16 | 109.4° | 109.4° |
| C21 | C18 | C19 | 105.6° | 109.5° |
| C18 | C21 | H16 | 109.1° | 109.5° |
| C18 | C21 | H17 | 109.1° | 109.5° |
| C13 | C15 | C17 | 119.3° | 120.6° |
| C15 | C13 | N23 | 123.5° | 121.2° |
| C15 | C13 | H7 | 118.2° | 119.4° |
| C15 | C17 | C18 | 117.9° | 109.6° |
| C15 | C17 | H8 | 107.3° | 109.4° |
| C15 | C17 | H9 | 107.3° | 109.4° |
| C13 | N23 | C16 | 125.1° | 120.7° |
| N23 | C13 | H7 | 118.3° | 119.4° |
| C13 | N23 | H19 | 117.4° | 119.7° |
| N23 | C16 | C18 | 118.2° | 120.1° |
| N23 | C16 | O26 | 120.8° | 120.0° |
| C16 | N23 | H19 | 117.5° | 119.6° |
| C17 | C18 | C16 | 114.6° | 109.4° |
| C17 | C18 | C19 | 113.4° | 109.5° |
| C18 | C17 | H8 | 107.3° | 109.5° |
| C18 | C17 | H9 | 107.3° | 109.4° |
| C16 | C18 | C19 | 109.7° | 109.5° |
| C18 | C16 | O26 | 120.6° | 120.0° |
| C18 | C19 | H10 | 109.5° | 109.5° |
| C18 | C19 | H11 | 109.5° | 109.5° |
| C18 | C19 | H12 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H12 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.4° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | N22 | H6 | 180.0° | 179.5° |
| C12 | C11 | C6 | H5 | 180.0° | 179.8° |
| C11 | C12 | N22 | C14 | 6.9° | 0.2° |
| C12 | C11 | C6 | C4 | 178.7° | 179.7° |
| C12 | C11 | C6 | C5 | 0.1° | 0.5° |
| C11 | C12 | N22 | H18 | 173.1° | 179.7° |
| N22 | C12 | C11 | C6 | 3.0° | 0.5° |
| C12 | N22 | C14 | H18 | 180.0° | 179.9° |
| C12 | N22 | C14 | C5 | 7.1° | 0.0° |
| C12 | N22 | C14 | O25 | 175.4° | 180.0° |
| N22 | C12 | C11 | H5 | 177.0° | 179.7° |
| C11 | C6 | C4 | C5 | 178.7° | 179.7° |
| C11 | C6 | C4 | C8 | 177.2° | 180.0° |
| C11 | C6 | C5 | C14 | 0.5° | 0.3° |
| C11 | C6 | C5 | C3 | 178.8° | 180.0° |
| C11 | C6 | C4 | H2 | 2.8° | 0.3° |
| C6 | C11 | C12 | H6 | 177.0° | 180.0° |
| N22 | C14 | C5 | C6 | 3.9° | 0.0° |
| N22 | C14 | C5 | O25 | 177.5° | 179.9° |
| N22 | C14 | C5 | C3 | 175.4° | 179.7° |
| C14 | N22 | C12 | H6 | 173.1° | 179.7° |
| C6 | C4 | C8 | H2 | 180.0° | 179.7° |
| C4 | C6 | C5 | C14 | 178.2° | 180.0° |
| C4 | C6 | C5 | C3 | 2.5° | 0.3° |
| C6 | C4 | C8 | F29 | 178.4° | 180.0° |
| C6 | C4 | C8 | C7 | 5.9° | 0.0° |
| C4 | C6 | C11 | H5 | 1.3° | 0.0° |
| C5 | C6 | C4 | C8 | 1.4° | 0.3° |
| C6 | C5 | C14 | C3 | 179.4° | 179.7° |
| C6 | C5 | C14 | O25 | 178.5° | 179.9° |
| C6 | C5 | C3 | C7 | 2.0° | 0.0° |
| C5 | C6 | C4 | H2 | 178.6° | 180.0° |
| C6 | C5 | C3 | H3 | 178.0° | 180.0° |
| C5 | C6 | C11 | H5 | 179.9° | 179.7° |
| C4 | C8 | F29 | C7 | 175.8° | 180.0° |
| C4 | C8 | C7 | C3 | 6.5° | 0.3° |
| C4 | C8 | C7 | N24 | 179.5° | 180.0° |
| C14 | C5 | C3 | C7 | 178.7° | 179.7° |
| C14 | C5 | C3 | H3 | 1.3° | 0.3° |
| C5 | C14 | N22 | H18 | 172.9° | 180.0° |
| O25 | C14 | C5 | C3 | 2.1° | 0.2° |
| O25 | C14 | N22 | H18 | 4.6° | 0.1° |
| C5 | C3 | C7 | C8 | 2.4° | 0.2° |
| C5 | C3 | C7 | H3 | 180.0° | 180.0° |
| C5 | C3 | C7 | N24 | 176.1° | 179.9° |
| F29 | C8 | C7 | C3 | 177.7° | 179.7° |
| F29 | C8 | C7 | N24 | 3.7° | 0.0° |
| F29 | C8 | C4 | H2 | 1.6° | 0.3° |
| C8 | C7 | C3 | N24 | 173.7° | 179.7° |
| C8 | C7 | N24 | S31 | 171.1° | 144.7° |
| C7 | C8 | C4 | H2 | 174.1° | 179.7° |
| C8 | C7 | C3 | H3 | 177.6° | 179.7° |
| C8 | C7 | N24 | H20 | 66.6° | 35.2° |
| C3 | C7 | N24 | S31 | 15.0° | 35.5° |
| C3 | C7 | N24 | H20 | 107.3° | 144.5° |
| C7 | N24 | S31 | H20 | 122.3° | 180.0° |
| C7 | N24 | S31 | O27 | 30.9° | 53.3° |
| C7 | N24 | S31 | C10 | 78.3° | 60.2° |
| C7 | N24 | S31 | O28 | 163.3° | 173.7° |
| N24 | C7 | C3 | H3 | 3.9° | 0.0° |
| N24 | S31 | O27 | C10 | 112.2° | 114.1° |
| N24 | S31 | O27 | O28 | 126.5° | 123.0° |
| N24 | S31 | C10 | O28 | 116.4° | 113.6° |
| N24 | S31 | C10 | S30 | 58.8° | 90.0° |
| N24 | S31 | C10 | C2 | 123.0° | 90.0° |
| O27 | S31 | C10 | O28 | 127.0° | 132.9° |
| O27 | S31 | C10 | S30 | 175.5° | 23.5° |
| O27 | S31 | C10 | C2 | 6.4° | 156.5° |
| O27 | S31 | N24 | H20 | 91.4° | 126.7° |
| S31 | C10 | S30 | C2 | 178.5° | 180.0° |
| S31 | C10 | S30 | C9 | 178.1° | 180.0° |
| S31 | C10 | C2 | C1 | 177.1° | 179.9° |
| S31 | C10 | C2 | H4 | 2.9° | 0.1° |
| C10 | S31 | N24 | H20 | 159.4° | 119.8° |
| O28 | S31 | C10 | S30 | 57.6° | 156.4° |
| O28 | S31 | C10 | C2 | 120.6° | 23.6° |
| O28 | S31 | N24 | H20 | 41.0° | 6.2° |
| C20 | C21 | C18 | H16 | 120.2° | 120.0° |
| C20 | C21 | C18 | H17 | 120.2° | 120.0° |
| C20 | C21 | C18 | C17 | 73.0° | 180.0° |
| C20 | C21 | C18 | C16 | 49.6° | 60.1° |
| C20 | C21 | C18 | C19 | 167.6° | 59.9° |
| C21 | C20 | H13 | H14 | 120.0° | 120.0° |
| C21 | C20 | H13 | H15 | 120.0° | 120.0° |
| C21 | C20 | H14 | H15 | 120.0° | 120.0° |
| C20 | C21 | H16 | H17 | 119.4° | 119.9° |
| S30 | C10 | C2 | C1 | 1.1° | 0.1° |
| C10 | S30 | C9 | C1 | 0.4° | 0.2° |
| C10 | S30 | C9 | C15 | 179.7° | 179.9° |
| S30 | C10 | C2 | H4 | 178.8° | 179.9° |
| C2 | C10 | S30 | C9 | 0.4° | 0.0° |
| C10 | C2 | C1 | H4 | 180.0° | 180.0° |
| C10 | C2 | C1 | C9 | 1.4° | 0.3° |
| C10 | C2 | C1 | H1 | 178.6° | 180.0° |
| S30 | C9 | C1 | C2 | 1.1° | 0.3° |
| S30 | C9 | C1 | C15 | 179.2° | 179.9° |
| S30 | C9 | C15 | C13 | 7.8° | 115.0° |
| S30 | C9 | C15 | C17 | 177.1° | 65.1° |
| S30 | C9 | C1 | H1 | 178.9° | 180.0° |
| C2 | C1 | C9 | H1 | 180.0° | 179.8° |
| C2 | C1 | C9 | C15 | 179.7° | 179.8° |
| C1 | C9 | C15 | C13 | 171.3° | 64.9° |
| C1 | C9 | C15 | C17 | 3.8° | 115.0° |
| C9 | C1 | C2 | H4 | 178.5° | 179.7° |
| C9 | C15 | C13 | C17 | 175.2° | 180.0° |
| C9 | C15 | C13 | N23 | 179.1° | 178.8° |
| C9 | C15 | C17 | C18 | 174.1° | 147.0° |
| C15 | C9 | C1 | H1 | 0.3° | 0.0° |
| C9 | C15 | C13 | H7 | 0.9° | 1.4° |
| C9 | C15 | C17 | H8 | 52.9° | 26.9° |
| C9 | C15 | C17 | H9 | 64.7° | 93.0° |
| C21 | C18 | C17 | C15 | 105.6° | 72.7° |
| C21 | C18 | C16 | N23 | 105.3° | 83.6° |
| C21 | C18 | C17 | C16 | 119.1° | 119.9° |
| C21 | C18 | C17 | C19 | 113.9° | 120.1° |
| C21 | C18 | C16 | C19 | 115.4° | 120.1° |
| C21 | C18 | C16 | O26 | 67.2° | 96.4° |
| C21 | C18 | C17 | H8 | 15.6° | 47.3° |
| C21 | C18 | C17 | H9 | 133.2° | 167.3° |
| C21 | C18 | C19 | H10 | 180.0° | 179.9° |
| C21 | C18 | C19 | H11 | 60.0° | 59.9° |
| C21 | C18 | C19 | H12 | 60.0° | 60.1° |
| C18 | C21 | C20 | H13 | 180.0° | 180.0° |
| C18 | C21 | C20 | H14 | 60.0° | 60.0° |
| C18 | C21 | C20 | H15 | 60.0° | 60.0° |
| C18 | C21 | H16 | H17 | 119.4° | 120.0° |
| C15 | C13 | N23 | H7 | 180.0° | 179.8° |
| C15 | C13 | N23 | C16 | 0.6° | 14.8° |
| C13 | C15 | C17 | C18 | 10.7° | 33.0° |
| C13 | C15 | C17 | H8 | 131.9° | 153.1° |
| C13 | C15 | C17 | H9 | 110.5° | 87.0° |
| C15 | C13 | N23 | H19 | 179.4° | 165.0° |
| C17 | C15 | C13 | N23 | 3.9° | 1.2° |
| C15 | C17 | C18 | H8 | 121.2° | 120.0° |
| C15 | C17 | C18 | H9 | 121.2° | 120.0° |
| C15 | C17 | C18 | C16 | 13.5° | 47.2° |
| C15 | C17 | C18 | C19 | 140.5° | 167.2° |
| C17 | C15 | C13 | H7 | 176.1° | 178.6° |
| C15 | C17 | H8 | H9 | 116.2° | 119.9° |
| C13 | N23 | C16 | H19 | 180.0° | 179.7° |
| C13 | N23 | C16 | C18 | 4.2° | 4.8° |
| C13 | N23 | C16 | O26 | 176.6° | 175.1° |
| N23 | C16 | C18 | C17 | 10.4° | 36.3° |
| N23 | C16 | C18 | O26 | 172.5° | 180.0° |
| N23 | C16 | C18 | C19 | 139.3° | 156.3° |
| C16 | N23 | C13 | H7 | 179.4° | 165.5° |
| C17 | C18 | C16 | C19 | 128.9° | 120.0° |
| C17 | C18 | C16 | O26 | 177.1° | 143.7° |
| C18 | C17 | H8 | H9 | 116.2° | 119.9° |
| C17 | C18 | C19 | H10 | 67.4° | 60.0° |
| C17 | C18 | C19 | H11 | 172.6° | 180.0° |
| C17 | C18 | C19 | H12 | 52.6° | 60.0° |
| C17 | C18 | C21 | H16 | 166.7° | 60.0° |
| C17 | C18 | C21 | H17 | 47.2° | 60.1° |
| C16 | C18 | C17 | H8 | 134.7° | 167.2° |
| C16 | C18 | C17 | H9 | 107.7° | 72.8° |
| C16 | C18 | C19 | H10 | 62.2° | 59.9° |
| C16 | C18 | C19 | H11 | 57.8° | 60.1° |
| C16 | C18 | C19 | H12 | 177.8° | 179.9° |
| C16 | C18 | C21 | H16 | 70.6° | 59.9° |
| C16 | C18 | C21 | H17 | 169.8° | 179.9° |
| C18 | C16 | N23 | H19 | 175.8° | 175.4° |
| C19 | C18 | C16 | O26 | 48.2° | 23.6° |
| C19 | C18 | C17 | H8 | 98.3° | 72.7° |
| C19 | C18 | C17 | H9 | 19.3° | 47.2° |
| C18 | C19 | H10 | H11 | 120.0° | 120.0° |
| C18 | C19 | H10 | H12 | 120.0° | 120.0° |
| C18 | C19 | H11 | H12 | 120.0° | 120.1° |
| C19 | C18 | C21 | H16 | 47.4° | 179.9° |
| C19 | C18 | C21 | H17 | 72.2° | 60.0° |
| O26 | C16 | N23 | H19 | 3.4° | 4.6° |
| H1 | C1 | C2 | H4 | 1.5° | 0.0° |
| H5 | C11 | C12 | H6 | 3.0° | 0.3° |
| H6 | C12 | N22 | H18 | 6.9° | 0.2° |
| H7 | C13 | N23 | H19 | 0.6° | 14.8° |
| H10 | C19 | H11 | H12 | 120.0° | 119.9° |
| H13 | C20 | H14 | H15 | 119.9° | 120.0° |
| H13 | C20 | C21 | H16 | 59.8° | 60.0° |
| H13 | C20 | C21 | H17 | 59.8° | 60.0° |
| H14 | C20 | C21 | H16 | 60.2° | 180.0° |
| H14 | C20 | C21 | H17 | 179.8° | 60.0° |
| H15 | C20 | C21 | H16 | 179.8° | 60.0° |
| H15 | C20 | C21 | H17 | 60.1° | 180.0° |
