I5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.46Å | 1.40Å | Aromatic |
| C1 | N15 | sing | 1.33Å | 1.32Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | O9 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.33Å | Aromatic |
| C8 | O9 | sing | 1.35Å | 1.34Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.35Å | |
| C10 | N11 | sing | 1.37Å | 1.34Å | |
| C10 | N14 | doub | 1.29Å | 1.39Å | |
| N11 | C12 | sing | 1.47Å | 1.51Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C13 | N14 | sing | 1.47Å | 1.49Å | |
| N15 | C16 | doub | 1.25Å | 1.32Å | |
| C16 | S17 | doub | 1.55Å | 1.64Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 119.0° |
| C2 | C1 | N15 | 119.0° | 120.5° |
| C1 | C2 | C3 | 117.4° | 119.2° |
| C1 | C2 | H2 | 121.3° | 120.4° |
| C6 | C1 | N15 | 119.7° | 120.5° |
| C1 | C6 | C5 | 119.7° | 119.9° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C1 | N15 | C16 | 118.0° | 120.0° |
| C2 | C3 | C4 | 122.8° | 120.9° |
| C2 | C3 | C7 | 129.9° | 133.5° |
| C3 | C2 | H2 | 121.3° | 120.4° |
| C4 | C3 | C7 | 107.4° | 105.6° |
| C3 | C4 | C5 | 118.7° | 120.3° |
| C3 | C4 | O9 | 108.4° | 107.4° |
| C3 | C7 | C8 | 107.0° | 106.0° |
| C3 | C7 | H7 | 126.5° | 127.0° |
| C5 | C4 | O9 | 132.8° | 132.3° |
| C4 | C5 | C6 | 120.1° | 120.6° |
| C4 | C5 | H5 | 120.0° | 119.7° |
| C4 | O9 | C8 | 103.4° | 111.0° |
| C6 | C5 | H5 | 120.0° | 119.7° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C7 | C8 | O9 | 113.7° | 109.9° |
| C7 | C8 | C10 | 126.1° | 125.0° |
| C8 | C7 | H7 | 126.5° | 127.0° |
| O9 | C8 | C10 | 120.0° | 125.1° |
| C8 | C10 | N11 | 122.9° | 122.9° |
| C8 | C10 | N14 | 121.6° | 123.0° |
| N11 | C10 | N14 | 114.7° | 114.1° |
| C10 | N11 | C12 | 106.4° | 108.4° |
| C10 | N11 | HN11 | 126.8° | 125.9° |
| C10 | N14 | C13 | 109.8° | 110.1° |
| N11 | C12 | C13 | 107.2° | 103.3° |
| C12 | N11 | HN11 | 126.8° | 125.8° |
| N11 | C12 | H12 | 110.2° | 110.6° |
| N11 | C12 | H12A | 110.2° | 110.6° |
| C12 | C13 | N14 | 101.7° | 104.1° |
| C13 | C12 | H12 | 110.3° | 110.7° |
| C13 | C12 | H12A | 110.3° | 110.7° |
| C12 | C13 | H13 | 112.1° | 110.5° |
| C12 | C13 | H13A | 112.2° | 110.5° |
| N14 | C13 | H13 | 112.1° | 110.6° |
| N14 | C13 | H13A | 112.1° | 110.3° |
| N15 | C16 | S17 | 121.8° | 179.9° |
| H12 | C12 | H12A | 108.7° | 110.8° |
| H13 | C13 | H13A | 106.7° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N15 | 179.3° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C7 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.1° |
| C2 | C1 | N15 | C16 | 63.7° | 179.9° |
| C2 | C1 | C6 | H6 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | N15 | C16 | 115.5° | 0.4° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 177.4° | 179.9° |
| N15 | C1 | C2 | C3 | 179.2° | 179.7° |
| N15 | C1 | C6 | C5 | 177.9° | 179.7° |
| C1 | N15 | C16 | S17 | 177.1° | 107.0° |
| N15 | C1 | C2 | H2 | 0.8° | 0.3° |
| N15 | C1 | C6 | H6 | 2.1° | 0.3° |
| C2 | C3 | C4 | C7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | O9 | 178.1° | 180.0° |
| C2 | C3 | C7 | C8 | 178.3° | 180.0° |
| C2 | C3 | C7 | H7 | 1.7° | 0.0° |
| C3 | C4 | C5 | O9 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 2.4° | 0.1° |
| C4 | C3 | C7 | C8 | 1.2° | 0.0° |
| C3 | C4 | O9 | C8 | 1.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 177.6° | 179.9° |
| C4 | C3 | C7 | H7 | 178.8° | 180.0° |
| C7 | C3 | C4 | C5 | 179.4° | 180.0° |
| C7 | C3 | C4 | O9 | 1.5° | 0.0° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | O9 | 0.5° | 0.0° |
| C3 | C7 | C8 | C10 | 175.3° | 180.0° |
| C7 | C3 | C2 | H2 | 0.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | O9 | C8 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 177.4° | 179.9° |
| O9 | C4 | C5 | C6 | 176.5° | 179.9° |
| C4 | O9 | C8 | C7 | 0.4° | 0.0° |
| C4 | O9 | C8 | C10 | 174.7° | 180.0° |
| O9 | C4 | C5 | H5 | 3.5° | 0.1° |
| C7 | C8 | O9 | C10 | 175.1° | 180.0° |
| C7 | C8 | C10 | N11 | 177.7° | 180.0° |
| C7 | C8 | C10 | N14 | 13.4° | 0.3° |
| O9 | C8 | C10 | N11 | 7.8° | 0.1° |
| O9 | C8 | C10 | N14 | 161.1° | 179.7° |
| O9 | C8 | C7 | H7 | 179.5° | 180.0° |
| C8 | C10 | N11 | N14 | 169.6° | 179.8° |
| C8 | C10 | N11 | C12 | 172.8° | 180.0° |
| C8 | C10 | N14 | C13 | 172.8° | 179.9° |
| C10 | C8 | C7 | H7 | 4.7° | 0.0° |
| C8 | C10 | N11 | HN11 | 7.2° | 0.0° |
| C10 | N11 | C12 | HN11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 2.1° | 0.0° |
| N11 | C10 | N14 | C13 | 3.1° | 0.4° |
| C10 | N11 | C12 | H12 | 122.1° | 118.4° |
| C10 | N11 | C12 | H12A | 117.9° | 118.4° |
| N14 | C10 | N11 | C12 | 3.2° | 0.2° |
| C10 | N14 | C13 | C12 | 1.4° | 0.4° |
| N14 | C10 | N11 | HN11 | 176.8° | 179.8° |
| C10 | N14 | C13 | H13 | 121.4° | 118.4° |
| C10 | N14 | C13 | H13A | 118.6° | 119.0° |
| N11 | C12 | C13 | H12 | 120.0° | 118.4° |
| N11 | C12 | C13 | H12A | 120.0° | 118.4° |
| N11 | C12 | C13 | N14 | 0.4° | 0.2° |
| N11 | C12 | H12 | H12A | 120.9° | 123.0° |
| N11 | C12 | C13 | H13 | 119.6° | 118.7° |
| N11 | C12 | C13 | H13A | 120.4° | 118.7° |
| C12 | C13 | N14 | H13 | 120.0° | 118.8° |
| C12 | C13 | N14 | H13A | 120.0° | 118.6° |
| C13 | C12 | N11 | HN11 | 177.9° | 180.0° |
| C13 | C12 | H12 | H12A | 121.0° | 123.1° |
| C12 | C13 | H13 | H13A | 123.1° | 122.7° |
| N14 | C13 | C12 | H12 | 120.4° | 118.6° |
| N14 | C13 | C12 | H12A | 119.6° | 118.2° |
| N14 | C13 | H13 | H13A | 123.1° | 122.5° |
| H5 | C5 | C6 | H6 | 2.6° | 0.1° |
| HN11 | N11 | C12 | H12 | 57.9° | 61.6° |
| HN11 | N11 | C12 | H12A | 62.1° | 61.6° |
| H12 | C12 | C13 | H13 | 0.4° | 0.2° |
| H12 | C12 | C13 | H13A | 119.6° | 122.9° |
| H12A | C12 | C13 | H13 | 120.4° | 122.9° |
| H12A | C12 | C13 | H13A | 0.4° | 0.2° |
