8US
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N18 | sing | 1.37Å | 1.38Å | |
| C12 | C11 | doub | 1.34Å | 1.34Å | |
| N18 | C13 | sing | 1.35Å | 1.40Å | |
| C11 | C6 | sing | 1.46Å | 1.47Å | |
| O21 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | C5 | sing | 1.47Å | 1.49Å | |
| C6 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | F25 | sing | 1.35Å | 1.33Å | |
| C7 | N20 | sing | 1.40Å | 1.42Å | |
| O22 | S27 | doub | 1.42Å | 1.44Å | |
| N20 | S27 | sing | 1.66Å | 1.71Å | |
| C2 | C10 | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| S27 | C10 | sing | 1.76Å | 1.77Å | |
| S27 | O23 | doub | 1.42Å | 1.45Å | |
| C10 | S26 | sing | 1.76Å | 1.71Å | Aromatic |
| C1 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C9 | S26 | sing | 1.76Å | 1.72Å | Aromatic |
| C9 | N19 | sing | 1.40Å | 1.38Å | |
| C15 | N19 | sing | 1.49Å | 1.47Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| N19 | C16 | sing | 1.49Å | 1.46Å | |
| C14 | C17 | sing | 1.54Å | 1.52Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C17 | O24 | sing | 1.43Å | 1.43Å | |
| 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 | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| N20 | H15 | sing | 0.97Å | 1.00Å | |
| O24 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C12 | C11 | 122.9° | 122.4° |
| C12 | N18 | C13 | 123.0° | 122.2° |
| N18 | C12 | H6 | 118.5° | 118.8° |
| C12 | N18 | H14 | 118.6° | 118.9° |
| C12 | C11 | C6 | 119.0° | 119.4° |
| C12 | C11 | H5 | 120.5° | 120.3° |
| C11 | C12 | H6 | 118.6° | 118.8° |
| N18 | C13 | O21 | 121.8° | 120.3° |
| N18 | C13 | C5 | 116.0° | 119.3° |
| C13 | N18 | H14 | 118.5° | 118.9° |
| C11 | C6 | C5 | 119.5° | 118.3° |
| C11 | C6 | C4 | 121.0° | 121.8° |
| C6 | C11 | H5 | 120.5° | 120.3° |
| O21 | C13 | C5 | 122.1° | 120.3° |
| C13 | C5 | C6 | 119.4° | 118.3° |
| C13 | C5 | C3 | 120.8° | 121.9° |
| C5 | C6 | C4 | 119.4° | 119.8° |
| C6 | C5 | C3 | 119.8° | 119.8° |
| C6 | C4 | C8 | 119.5° | 119.6° |
| C6 | C4 | H2 | 120.3° | 120.2° |
| C5 | C3 | C7 | 119.9° | 119.5° |
| C5 | C3 | H3 | 120.1° | 120.2° |
| C4 | C8 | C7 | 120.7° | 120.6° |
| C4 | C8 | F25 | 120.4° | 119.7° |
| C8 | C4 | H2 | 120.3° | 120.2° |
| C3 | C7 | C8 | 119.8° | 120.6° |
| C3 | C7 | N20 | 123.4° | 119.7° |
| C7 | C3 | H3 | 120.0° | 120.3° |
| C7 | C8 | F25 | 118.0° | 119.7° |
| C8 | C7 | N20 | 116.1° | 119.7° |
| C7 | N20 | S27 | 126.6° | 120.0° |
| C7 | N20 | H15 | 105.0° | 120.0° |
| O22 | S27 | N20 | 113.3° | 106.4° |
| O22 | S27 | C10 | 103.5° | 106.4° |
| O22 | S27 | O23 | 119.7° | 123.2° |
| N20 | S27 | C10 | 104.9° | 107.2° |
| N20 | S27 | O23 | 106.6° | 106.4° |
| S27 | N20 | H15 | 105.0° | 119.9° |
| C10 | C2 | C1 | 112.5° | 115.0° |
| C2 | C10 | S27 | 130.5° | 125.1° |
| C2 | C10 | S26 | 112.7° | 109.7° |
| C10 | C2 | H4 | 123.8° | 122.5° |
| C2 | C1 | C9 | 111.2° | 114.7° |
| C2 | C1 | H1 | 124.4° | 122.7° |
| C1 | C2 | H4 | 123.8° | 122.6° |
| C10 | S27 | O23 | 107.8° | 106.4° |
| S27 | C10 | S26 | 116.7° | 125.1° |
| C10 | S26 | C9 | 90.9° | 91.0° |
| C1 | C9 | S26 | 112.7° | 109.5° |
| C1 | C9 | N19 | 125.2° | 125.3° |
| C9 | C1 | H1 | 124.4° | 122.6° |
| S26 | C9 | N19 | 122.1° | 125.2° |
| C9 | N19 | C15 | 123.9° | 111.0° |
| C9 | N19 | C16 | 124.5° | 111.0° |
| N19 | C15 | C14 | 102.1° | 104.6° |
| C15 | N19 | C16 | 111.6° | 104.2° |
| N19 | C15 | H9 | 111.3° | 110.4° |
| N19 | C15 | H10 | 111.3° | 110.4° |
| C15 | C14 | C17 | 103.0° | 105.1° |
| C15 | C14 | H7 | 111.1° | 110.3° |
| C15 | C14 | H8 | 111.0° | 110.4° |
| C14 | C15 | H9 | 111.3° | 110.4° |
| C14 | C15 | H10 | 111.2° | 110.5° |
| N19 | C16 | C17 | 103.9° | 104.6° |
| N19 | C16 | H11 | 110.9° | 110.4° |
| N19 | C16 | H12 | 110.8° | 110.5° |
| C14 | C17 | C16 | 101.3° | 105.1° |
| C14 | C17 | O24 | 109.5° | 110.3° |
| C17 | C14 | H7 | 111.1° | 110.3° |
| C17 | C14 | H8 | 111.1° | 110.4° |
| C14 | C17 | H13 | 111.8° | 110.3° |
| C16 | C17 | O24 | 108.6° | 110.4° |
| C17 | C16 | H11 | 110.9° | 110.4° |
| C17 | C16 | H12 | 110.9° | 110.4° |
| C16 | C17 | H13 | 111.7° | 110.3° |
| O24 | C17 | H13 | 113.2° | 110.4° |
| C17 | O24 | H16 | 109.5° | 114.1° |
| H7 | C14 | H8 | 109.5° | 110.3° |
| H9 | C15 | H10 | 109.5° | 110.4° |
| H11 | C16 | H12 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C12 | C11 | H6 | 180.0° | 179.8° |
| C12 | N18 | C13 | H14 | 180.0° | 180.0° |
| N18 | C12 | C11 | C6 | 1.4° | 0.6° |
| C12 | N18 | C13 | O21 | 177.3° | 180.0° |
| C12 | N18 | C13 | C5 | 6.5° | 0.0° |
| N18 | C12 | C11 | H5 | 178.5° | 180.0° |
| C11 | C12 | N18 | C13 | 3.9° | 0.3° |
| C12 | C11 | C6 | H5 | 180.0° | 179.4° |
| C12 | C11 | C6 | C5 | 3.6° | 0.6° |
| C12 | C11 | C6 | C4 | 179.4° | 179.8° |
| C11 | C12 | N18 | H14 | 176.1° | 179.7° |
| N18 | C13 | O21 | C5 | 175.9° | 179.9° |
| N18 | C13 | C5 | C6 | 4.1° | 0.1° |
| N18 | C13 | C5 | C3 | 176.1° | 179.7° |
| C13 | N18 | C12 | H6 | 176.1° | 180.0° |
| C11 | C6 | C5 | C13 | 0.7° | 0.4° |
| C11 | C6 | C5 | C4 | 177.1° | 179.6° |
| C11 | C6 | C5 | C3 | 179.1° | 180.0° |
| C11 | C6 | C4 | C8 | 173.2° | 180.0° |
| C11 | C6 | C4 | H2 | 6.7° | 0.4° |
| C6 | C11 | C12 | H6 | 178.6° | 179.7° |
| O21 | C13 | C5 | C6 | 179.7° | 180.0° |
| O21 | C13 | C5 | C3 | 0.0° | 0.3° |
| O21 | C13 | N18 | H14 | 2.7° | 0.0° |
| C13 | C5 | C6 | C3 | 179.8° | 179.7° |
| C13 | C5 | C6 | C4 | 177.8° | 180.0° |
| C13 | C5 | C3 | C7 | 178.4° | 179.7° |
| C13 | C5 | C3 | H3 | 1.6° | 0.3° |
| C5 | C13 | N18 | H14 | 173.5° | 180.0° |
| C5 | C6 | C4 | C8 | 3.8° | 0.4° |
| C6 | C5 | C3 | C7 | 1.4° | 0.1° |
| C5 | C6 | C4 | H2 | 176.2° | 179.9° |
| C6 | C5 | C3 | H3 | 178.7° | 179.9° |
| C5 | C6 | C11 | H5 | 176.4° | 180.0° |
| C4 | C6 | C5 | C3 | 2.0° | 0.4° |
| C6 | C4 | C8 | H2 | 180.0° | 179.7° |
| C6 | C4 | C8 | C7 | 10.4° | 0.1° |
| C6 | C4 | C8 | F25 | 179.5° | 179.9° |
| C4 | C6 | C11 | H5 | 0.6° | 0.4° |
| C5 | C3 | C7 | H3 | 180.0° | 180.0° |
| C5 | C3 | C7 | C8 | 5.1° | 0.2° |
| C5 | C3 | C7 | N20 | 175.6° | 180.0° |
| C4 | C8 | C7 | C3 | 11.1° | 0.2° |
| C4 | C8 | C7 | F25 | 169.3° | 180.0° |
| C4 | C8 | C7 | N20 | 177.8° | 180.0° |
| C3 | C7 | C8 | N20 | 171.1° | 179.7° |
| C3 | C7 | C8 | F25 | 179.6° | 179.7° |
| C3 | C7 | N20 | S27 | 25.5° | 35.5° |
| C3 | C7 | N20 | H15 | 96.7° | 144.5° |
| C8 | C7 | N20 | S27 | 163.7° | 144.7° |
| C7 | C8 | C4 | H2 | 169.6° | 179.8° |
| C8 | C7 | C3 | H3 | 174.9° | 179.8° |
| C8 | C7 | N20 | H15 | 74.1° | 35.3° |
| F25 | C8 | C7 | N20 | 8.4° | 0.0° |
| F25 | C8 | C4 | H2 | 0.5° | 0.3° |
| C7 | N20 | S27 | O22 | 38.0° | 53.3° |
| C7 | N20 | S27 | H15 | 122.3° | 180.0° |
| C7 | N20 | S27 | C10 | 74.1° | 60.2° |
| C7 | N20 | S27 | O23 | 171.8° | 173.7° |
| N20 | C7 | C3 | H3 | 4.4° | 0.0° |
| O22 | S27 | N20 | C10 | 112.2° | 113.5° |
| O22 | S27 | N20 | O23 | 133.8° | 132.9° |
| O22 | S27 | C10 | C2 | 6.4° | 156.5° |
| O22 | S27 | C10 | O23 | 127.8° | 132.9° |
| O22 | S27 | C10 | S26 | 178.0° | 23.2° |
| O22 | S27 | N20 | H15 | 84.2° | 126.7° |
| N20 | S27 | C10 | C2 | 125.4° | 90.0° |
| N20 | S27 | C10 | O23 | 113.2° | 113.6° |
| N20 | S27 | C10 | S26 | 59.0° | 90.3° |
| C10 | C2 | C1 | H4 | 180.0° | 180.0° |
| C2 | C10 | S27 | S26 | 175.6° | 179.7° |
| C2 | C10 | S27 | O23 | 121.3° | 23.6° |
| C10 | C2 | C1 | C9 | 1.2° | 0.0° |
| C2 | C10 | S26 | C9 | 2.1° | 0.3° |
| C10 | C2 | C1 | H1 | 178.8° | 179.8° |
| C1 | C2 | C10 | S27 | 178.0° | 180.0° |
| C1 | C2 | C10 | S26 | 2.3° | 0.3° |
| C2 | C1 | C9 | H1 | 180.0° | 179.8° |
| C2 | C1 | C9 | S26 | 0.3° | 0.2° |
| C2 | C1 | C9 | N19 | 179.3° | 179.7° |
| S27 | C10 | S26 | C9 | 178.5° | 179.9° |
| S27 | C10 | C2 | H4 | 2.0° | 0.0° |
| C10 | S27 | N20 | H15 | 163.6° | 119.8° |
| O23 | S27 | C10 | S26 | 54.3° | 156.1° |
| O23 | S27 | N20 | H15 | 49.5° | 6.3° |
| C10 | S26 | C9 | C1 | 1.4° | 0.3° |
| C10 | S26 | C9 | N19 | 179.7° | 179.6° |
| S26 | C10 | C2 | H4 | 177.8° | 179.7° |
| C1 | C9 | S26 | N19 | 179.0° | 179.9° |
| C1 | C9 | N19 | C15 | 1.5° | 59.9° |
| C1 | C9 | N19 | C16 | 179.0° | 175.3° |
| C9 | C1 | C2 | H4 | 178.8° | 180.0° |
| S26 | C9 | N19 | C15 | 177.3° | 120.1° |
| S26 | C9 | N19 | C16 | 2.2° | 4.7° |
| S26 | C9 | C1 | H1 | 179.6° | 180.0° |
| C9 | N19 | C15 | C16 | 179.6° | 119.6° |
| C9 | N19 | C15 | C14 | 165.8° | 159.0° |
| C9 | N19 | C16 | C17 | 167.8° | 159.0° |
| N19 | C9 | C1 | H1 | 0.7° | 0.1° |
| C9 | N19 | C15 | H9 | 47.0° | 40.3° |
| C9 | N19 | C15 | H10 | 75.4° | 82.1° |
| C9 | N19 | C16 | H11 | 48.7° | 82.2° |
| C9 | N19 | C16 | H12 | 73.1° | 40.2° |
| N19 | C15 | C14 | H9 | 118.8° | 118.8° |
| N19 | C15 | C14 | H10 | 118.8° | 118.8° |
| N19 | C15 | C14 | C17 | 35.3° | 23.8° |
| C15 | N19 | C16 | C17 | 11.8° | 39.5° |
| N19 | C15 | C14 | H7 | 83.7° | 95.1° |
| N19 | C15 | C14 | H8 | 154.3° | 142.8° |
| N19 | C15 | H9 | H10 | 123.4° | 122.4° |
| C15 | N19 | C16 | H11 | 130.9° | 158.2° |
| C15 | N19 | C16 | H12 | 107.3° | 79.4° |
| C14 | C15 | N19 | C16 | 14.6° | 39.5° |
| C15 | C14 | C17 | H7 | 119.0° | 118.9° |
| C15 | C14 | C17 | H8 | 118.9° | 119.0° |
| C15 | C14 | C17 | C16 | 42.5° | 0.0° |
| C15 | C14 | C17 | O24 | 72.1° | 119.0° |
| C15 | C14 | H7 | H8 | 123.0° | 122.2° |
| C14 | C15 | H9 | H10 | 123.4° | 122.5° |
| C15 | C14 | C17 | H13 | 161.6° | 118.9° |
| N19 | C16 | C17 | C14 | 33.2° | 23.9° |
| N19 | C16 | C17 | H11 | 119.1° | 118.7° |
| N19 | C16 | C17 | H12 | 119.1° | 118.9° |
| N19 | C16 | C17 | O24 | 82.0° | 142.8° |
| C16 | N19 | C15 | H9 | 133.4° | 79.3° |
| C16 | N19 | C15 | H10 | 104.2° | 158.3° |
| N19 | C16 | H11 | H12 | 122.6° | 122.5° |
| N19 | C16 | C17 | H13 | 152.4° | 95.0° |
| C14 | C17 | C16 | O24 | 115.3° | 118.9° |
| C14 | C17 | C16 | H13 | 119.2° | 118.9° |
| C14 | C17 | O24 | H13 | 125.5° | 122.1° |
| C17 | C14 | H7 | H8 | 123.0° | 122.1° |
| C17 | C14 | C15 | H9 | 154.1° | 94.9° |
| C17 | C14 | C15 | H10 | 83.5° | 142.6° |
| C14 | C17 | C16 | H11 | 152.4° | 142.6° |
| C14 | C17 | C16 | H12 | 85.8° | 95.0° |
| C14 | C17 | O24 | H16 | 180.0° | 61.4° |
| C16 | C17 | O24 | H13 | 124.6° | 122.2° |
| C16 | C17 | C14 | H7 | 76.4° | 118.9° |
| C16 | C17 | C14 | H8 | 161.5° | 119.0° |
| C17 | C16 | H11 | H12 | 122.6° | 122.4° |
| C16 | C17 | O24 | H16 | 70.2° | 177.1° |
| O24 | C17 | C14 | H7 | 169.0° | 122.2° |
| O24 | C17 | C14 | H8 | 46.9° | 0.1° |
| O24 | C17 | C16 | H11 | 37.1° | 98.5° |
| O24 | C17 | C16 | H12 | 158.9° | 23.9° |
| H1 | C1 | C2 | H4 | 1.2° | 0.2° |
| H5 | C11 | C12 | H6 | 1.4° | 0.3° |
| H6 | C12 | N18 | H14 | 3.9° | 0.0° |
| H7 | C14 | C15 | H9 | 35.2° | 146.2° |
| H7 | C14 | C15 | H10 | 157.5° | 23.8° |
| H7 | C14 | C17 | H13 | 42.6° | 0.0° |
| H8 | C14 | C15 | H9 | 86.9° | 24.0° |
| H8 | C14 | C15 | H10 | 35.5° | 98.4° |
| H8 | C14 | C17 | H13 | 79.5° | 122.1° |
| H11 | C16 | C17 | H13 | 88.5° | 23.8° |
| H12 | C16 | C17 | H13 | 33.3° | 146.1° |
| H13 | C17 | O24 | H16 | 54.5° | 60.7° |
