I6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.50Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C9 | N | sing | 1.45Å | 1.47Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C1 | N | sing | 1.48Å | 1.47Å | |
| N | C | sing | 1.34Å | 1.32Å | |
| C10 | N1 | sing | 1.47Å | 1.47Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | C18 | sing | 1.51Å | 1.52Å | |
| N1 | C18 | sing | 1.47Å | 1.48Å | |
| N1 | C11 | sing | 1.35Å | 1.39Å | |
| O3 | C11 | doub | 1.22Å | 1.39Å | |
| C11 | N2 | sing | 1.35Å | 1.46Å | |
| N2 | C12 | sing | 1.40Å | 1.44Å | |
| C12 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | S | sing | 1.76Å | 1.75Å | |
| N3 | S | sing | 1.66Å | 1.59Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O1 | doub | 1.42Å | 1.46Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.3° | 119.8° |
| C5 | C6 | C7 | 120.0° | 119.7° |
| C5 | C6 | H18 | 120.0° | 120.1° |
| C6 | C5 | H19 | 119.9° | 120.1° |
| C5 | C4 | C3 | 120.7° | 120.6° |
| C4 | C5 | H19 | 119.9° | 120.1° |
| C5 | C4 | H20 | 119.7° | 119.7° |
| C6 | C7 | C8 | 120.2° | 120.5° |
| C6 | C7 | H17 | 119.9° | 119.7° |
| C7 | C6 | H18 | 120.0° | 120.2° |
| C4 | C3 | C8 | 118.8° | 119.5° |
| C4 | C3 | C2 | 120.9° | 117.9° |
| C3 | C4 | H20 | 119.6° | 119.7° |
| C7 | C8 | C3 | 119.9° | 119.9° |
| C7 | C8 | C9 | 118.0° | 118.3° |
| C8 | C7 | H17 | 119.9° | 119.8° |
| C8 | C3 | C2 | 120.1° | 122.6° |
| C3 | C8 | C9 | 121.9° | 121.8° |
| C3 | C2 | C1 | 110.1° | 111.1° |
| C3 | C2 | H13 | 109.3° | 109.1° |
| C3 | C2 | H14 | 109.3° | 109.2° |
| C8 | C9 | N | 113.7° | 110.7° |
| C8 | C9 | C10 | 112.0° | 111.3° |
| C8 | C9 | H12 | 107.2° | 106.2° |
| C2 | C1 | N | 111.4° | 107.7° |
| C1 | C2 | H13 | 109.3° | 109.2° |
| C1 | C2 | H14 | 109.3° | 109.2° |
| C2 | C1 | H15 | 109.0° | 109.8° |
| C2 | C1 | H16 | 109.0° | 109.8° |
| N | C9 | C10 | 108.9° | 114.6° |
| C9 | N | C1 | 120.7° | 116.8° |
| C9 | N | C | 121.1° | 124.9° |
| N | C9 | H12 | 107.7° | 106.8° |
| C9 | C10 | N1 | 109.7° | 110.9° |
| C9 | C10 | H10 | 109.4° | 109.2° |
| C9 | C10 | H11 | 109.4° | 109.1° |
| C10 | C9 | H12 | 107.1° | 106.8° |
| C1 | N | C | 117.7° | 118.3° |
| N | C1 | H15 | 109.0° | 109.9° |
| N | C1 | H16 | 109.0° | 109.8° |
| N | C | O | 121.9° | 119.4° |
| N | C | C18 | 116.7° | 121.3° |
| C10 | N1 | C18 | 113.2° | 117.0° |
| C10 | N1 | C11 | 120.5° | 121.5° |
| N1 | C10 | H10 | 109.4° | 109.2° |
| N1 | C10 | H11 | 109.4° | 109.2° |
| O | C | C18 | 121.0° | 119.3° |
| C | C18 | N1 | 119.6° | 107.2° |
| C | C18 | H8 | 106.9° | 109.9° |
| C | C18 | H9 | 106.9° | 109.9° |
| C18 | N1 | C11 | 119.8° | 121.5° |
| N1 | C18 | H8 | 106.9° | 109.9° |
| N1 | C18 | H9 | 106.9° | 109.9° |
| N1 | C11 | O3 | 120.6° | 120.0° |
| N1 | C11 | N2 | 111.8° | 120.0° |
| O3 | C11 | N2 | 127.4° | 120.0° |
| C11 | N2 | C12 | 126.2° | 120.0° |
| C11 | N2 | H1 | 116.9° | 120.0° |
| N2 | C12 | C17 | 126.4° | 120.1° |
| N2 | C12 | C13 | 113.9° | 120.1° |
| C12 | N2 | H1 | 116.9° | 120.0° |
| C17 | C12 | C13 | 119.6° | 119.8° |
| C12 | C17 | C16 | 120.2° | 120.0° |
| C12 | C17 | H2 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C12 | C13 | H7 | 120.1° | 120.0° |
| C17 | C16 | C15 | 118.2° | 120.0° |
| C16 | C17 | H2 | 119.9° | 120.0° |
| C17 | C16 | H3 | 120.9° | 120.0° |
| C13 | C14 | C15 | 121.2° | 120.1° |
| C13 | C14 | H6 | 119.4° | 120.0° |
| C14 | C13 | H7 | 120.1° | 120.1° |
| C16 | C15 | C14 | 120.1° | 120.1° |
| C16 | C15 | S | 121.7° | 119.9° |
| C15 | C16 | H3 | 120.9° | 120.0° |
| C14 | C15 | S | 118.2° | 119.9° |
| C15 | C14 | H6 | 119.4° | 119.9° |
| C15 | S | N3 | 109.6° | 107.2° |
| C15 | S | O2 | 104.3° | 106.4° |
| C15 | S | O1 | 105.0° | 106.4° |
| N3 | S | O2 | 110.8° | 106.4° |
| N3 | S | O1 | 108.6° | 106.4° |
| S | N3 | H4 | 109.5° | 119.9° |
| S | N3 | H5 | 109.5° | 120.0° |
| O2 | S | O1 | 118.0° | 123.2° |
| H4 | N3 | H5 | 109.5° | 120.1° |
| H8 | C18 | H9 | 109.5° | 110.0° |
| H10 | C10 | H11 | 109.5° | 109.2° |
| H13 | C2 | H14 | 109.4° | 109.1° |
| H15 | C1 | H16 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H19 | 180.0° | 180.0° |
| C5 | C6 | C7 | H18 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | H17 | 179.8° | 179.9° |
| C6 | C5 | C4 | H20 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.3° |
| C5 | C4 | C3 | H20 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 2.5° | 0.4° |
| C5 | C4 | C3 | C2 | 172.7° | 179.4° |
| C4 | C5 | C6 | H18 | 179.2° | 179.8° |
| C6 | C7 | C8 | H17 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 2.3° | 0.2° |
| C6 | C7 | C8 | C9 | 171.6° | 179.5° |
| C7 | C6 | C5 | H19 | 179.2° | 179.8° |
| C4 | C3 | C8 | C7 | 3.5° | 0.5° |
| C4 | C3 | C8 | C2 | 175.3° | 179.8° |
| C4 | C3 | C8 | C9 | 170.2° | 179.3° |
| C4 | C3 | C2 | C1 | 145.9° | 160.4° |
| C4 | C3 | C2 | H13 | 25.7° | 40.0° |
| C4 | C3 | C2 | H14 | 94.1° | 79.1° |
| C3 | C4 | C5 | H19 | 179.6° | 180.0° |
| C7 | C8 | C3 | C9 | 173.7° | 179.8° |
| C7 | C8 | C3 | C2 | 171.9° | 179.3° |
| C7 | C8 | C9 | N | 177.2° | 168.4° |
| C7 | C8 | C9 | C10 | 58.9° | 39.8° |
| C7 | C8 | C9 | H12 | 58.4° | 76.0° |
| C8 | C7 | C6 | H18 | 179.8° | 179.9° |
| C8 | C3 | C2 | C1 | 38.9° | 19.8° |
| C3 | C8 | C9 | N | 3.4° | 11.8° |
| C3 | C8 | C9 | C10 | 127.3° | 140.4° |
| C3 | C8 | C9 | H12 | 115.5° | 103.8° |
| C8 | C3 | C2 | H13 | 159.0° | 140.2° |
| C8 | C3 | C2 | H14 | 81.2° | 100.7° |
| C3 | C8 | C7 | H17 | 177.6° | 179.7° |
| C8 | C3 | C4 | H20 | 177.5° | 179.6° |
| C2 | C3 | C8 | C9 | 14.4° | 1.0° |
| C3 | C2 | C1 | H13 | 120.1° | 120.4° |
| C3 | C2 | C1 | H14 | 120.1° | 120.5° |
| C3 | C2 | C1 | N | 52.4° | 47.5° |
| C3 | C2 | H13 | H14 | 119.7° | 119.2° |
| C3 | C2 | C1 | H15 | 67.9° | 167.0° |
| C3 | C2 | C1 | H16 | 172.7° | 72.0° |
| C2 | C3 | C4 | H20 | 7.3° | 0.6° |
| C8 | C9 | N | C10 | 125.6° | 126.8° |
| C8 | C9 | N | H12 | 118.6° | 115.1° |
| C8 | C9 | C10 | H12 | 117.2° | 115.4° |
| C8 | C9 | N | C1 | 20.3° | 44.9° |
| C8 | C9 | N | C | 167.4° | 133.7° |
| C8 | C9 | C10 | N1 | 170.2° | 104.3° |
| C8 | C9 | C10 | H10 | 69.7° | 135.4° |
| C8 | C9 | C10 | H11 | 50.2° | 16.1° |
| C9 | C8 | C7 | H17 | 8.4° | 0.5° |
| C2 | C1 | N | C9 | 46.2° | 64.4° |
| C2 | C1 | N | H15 | 120.3° | 119.6° |
| C2 | C1 | N | H16 | 120.3° | 119.5° |
| C2 | C1 | N | C | 141.3° | 114.4° |
| C1 | C2 | H13 | H14 | 119.7° | 119.2° |
| C2 | C1 | H15 | H16 | 119.1° | 120.9° |
| N | C9 | C10 | H12 | 116.2° | 118.1° |
| C9 | N | C1 | C | 172.5° | 178.7° |
| N | C9 | C10 | N1 | 63.2° | 22.3° |
| C9 | N | C | O | 173.0° | 172.9° |
| C9 | N | C | C18 | 0.6° | 7.1° |
| N | C9 | C10 | H10 | 56.8° | 98.1° |
| N | C9 | C10 | H11 | 176.7° | 142.6° |
| C9 | N | C1 | H15 | 74.1° | 176.1° |
| C9 | N | C1 | H16 | 166.4° | 55.1° |
| C10 | C9 | N | C1 | 145.9° | 171.7° |
| C10 | C9 | N | C | 41.9° | 6.9° |
| C9 | C10 | N1 | H10 | 120.0° | 120.4° |
| C9 | C10 | N1 | H11 | 120.0° | 120.3° |
| C9 | C10 | N1 | C18 | 43.4° | 55.0° |
| C9 | C10 | N1 | C11 | 165.0° | 125.0° |
| C9 | C10 | H10 | H11 | 119.9° | 119.3° |
| C1 | N | C | O | 0.6° | 8.4° |
| C1 | N | C | C18 | 173.0° | 171.5° |
| C1 | N | C9 | H12 | 98.2° | 70.2° |
| N | C1 | C2 | H13 | 172.5° | 167.8° |
| N | C1 | C2 | H14 | 67.7° | 73.0° |
| N | C1 | H15 | H16 | 119.1° | 120.9° |
| N | C | O | C18 | 173.3° | 179.9° |
| N | C | C18 | N1 | 20.8° | 21.5° |
| N | C | C18 | H8 | 100.6° | 97.9° |
| N | C | C18 | H9 | 142.3° | 140.9° |
| C | N | C9 | H12 | 74.0° | 111.1° |
| C | N | C1 | H15 | 98.4° | 5.2° |
| C | N | C1 | H16 | 21.1° | 126.1° |
| C10 | N1 | C18 | C | 2.7° | 53.4° |
| C10 | N1 | C18 | C11 | 151.8° | 180.0° |
| C10 | N1 | C11 | O3 | 27.2° | 4.8° |
| C10 | N1 | C11 | N2 | 158.0° | 175.3° |
| C10 | N1 | C18 | H8 | 124.2° | 66.0° |
| C10 | N1 | C18 | H9 | 118.7° | 172.8° |
| N1 | C10 | H10 | H11 | 119.9° | 119.3° |
| N1 | C10 | C9 | H12 | 53.0° | 140.3° |
| O | C | C18 | N1 | 165.5° | 158.5° |
| O | C | C18 | H8 | 73.1° | 82.2° |
| O | C | C18 | H9 | 44.0° | 39.1° |
| C | C18 | N1 | H8 | 121.4° | 119.4° |
| C | C18 | N1 | H9 | 121.4° | 119.4° |
| C | C18 | N1 | C11 | 154.5° | 126.6° |
| C | C18 | H8 | H9 | 115.4° | 121.2° |
| C18 | N1 | C11 | O3 | 176.9° | 175.2° |
| C18 | N1 | C11 | N2 | 8.3° | 4.8° |
| N1 | C18 | H8 | H9 | 115.4° | 121.1° |
| C18 | N1 | C10 | H10 | 76.6° | 65.4° |
| C18 | N1 | C10 | H11 | 163.5° | 175.4° |
| N1 | C11 | O3 | N2 | 174.0° | 180.0° |
| N1 | C11 | N2 | C12 | 178.2° | 170.3° |
| N1 | C11 | N2 | H1 | 1.9° | 9.6° |
| C11 | N1 | C18 | H8 | 84.1° | 114.0° |
| C11 | N1 | C18 | H9 | 33.1° | 7.2° |
| C11 | N1 | C10 | H10 | 74.9° | 114.6° |
| C11 | N1 | C10 | H11 | 45.0° | 4.7° |
| O3 | C11 | N2 | C12 | 3.7° | 9.8° |
| O3 | C11 | N2 | H1 | 176.3° | 170.3° |
| C11 | N2 | C12 | H1 | 180.0° | 179.9° |
| C11 | N2 | C12 | C17 | 136.5° | 156.2° |
| C11 | N2 | C12 | C13 | 40.3° | 23.5° |
| N2 | C12 | C17 | C13 | 176.6° | 179.7° |
| N2 | C12 | C17 | C16 | 168.9° | 180.0° |
| N2 | C12 | C13 | C14 | 166.8° | 179.7° |
| N2 | C12 | C17 | H2 | 11.1° | 0.0° |
| N2 | C12 | C13 | H7 | 13.2° | 0.0° |
| C12 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 10.2° | 0.5° |
| C12 | C17 | C16 | C15 | 0.5° | 0.0° |
| C17 | C12 | N2 | H1 | 43.6° | 23.7° |
| C12 | C17 | C16 | H3 | 179.4° | 180.0° |
| C17 | C12 | C13 | H7 | 169.8° | 179.7° |
| C13 | C12 | C17 | C16 | 7.6° | 0.3° |
| C12 | C13 | C14 | H7 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 4.7° | 0.5° |
| C13 | C12 | N2 | H1 | 139.7° | 156.5° |
| C13 | C12 | C17 | H2 | 172.4° | 179.7° |
| C12 | C13 | C14 | H6 | 175.3° | 179.7° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 6.0° | 0.1° |
| C17 | C16 | C15 | S | 175.9° | 180.0° |
| C13 | C14 | C15 | C16 | 3.6° | 0.2° |
| C13 | C14 | C15 | H6 | 180.0° | 179.8° |
| C13 | C14 | C15 | S | 178.2° | 179.7° |
| C16 | C15 | C14 | S | 178.2° | 179.9° |
| C16 | C15 | S | N3 | 40.9° | 90.0° |
| C16 | C15 | S | O2 | 159.6° | 23.5° |
| C16 | C15 | S | O1 | 75.7° | 156.5° |
| C15 | C16 | C17 | H2 | 179.5° | 180.0° |
| C16 | C15 | C14 | H6 | 176.4° | 180.0° |
| C14 | C15 | S | N3 | 141.0° | 90.0° |
| C14 | C15 | S | O2 | 22.3° | 156.5° |
| C14 | C15 | S | O1 | 102.5° | 23.6° |
| C14 | C15 | C16 | H3 | 173.9° | 180.0° |
| C15 | C14 | C13 | H7 | 175.3° | 179.7° |
| C15 | S | N3 | O2 | 114.6° | 113.5° |
| C15 | S | N3 | O1 | 114.2° | 113.6° |
| C15 | S | O2 | O1 | 116.0° | 123.0° |
| S | C15 | C16 | H3 | 4.2° | 0.0° |
| C15 | S | N3 | H4 | 180.0° | 0.0° |
| C15 | S | N3 | H5 | 60.0° | 180.0° |
| S | C15 | C14 | H6 | 1.8° | 0.0° |
| N3 | S | O2 | O1 | 126.1° | 122.9° |
| S | N3 | H4 | H5 | 120.0° | 180.0° |
| O2 | S | N3 | H4 | 65.4° | 113.5° |
| O2 | S | N3 | H5 | 54.6° | 66.4° |
| O1 | S | N3 | H4 | 65.8° | 113.6° |
| O1 | S | N3 | H5 | 174.2° | 66.5° |
| H2 | C17 | C16 | H3 | 0.6° | 0.0° |
| H6 | C14 | C13 | H7 | 4.7° | 0.1° |
| H10 | C10 | C9 | H12 | 173.0° | 20.0° |
| H11 | C10 | C9 | H12 | 67.1° | 99.3° |
| H13 | C2 | C1 | H15 | 52.2° | 72.6° |
| H13 | C2 | C1 | H16 | 67.2° | 48.4° |
| H14 | C2 | C1 | H15 | 172.0° | 46.6° |
| H14 | C2 | C1 | H16 | 52.6° | 167.5° |
| H17 | C7 | C6 | H18 | 0.2° | 0.0° |
| H18 | C6 | C5 | H19 | 0.8° | 0.2° |
| H19 | C5 | C4 | H20 | 0.4° | 0.0° |
