I5H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.41Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.47Å | |
| C11 | C12 | sing | 1.52Å | 1.49Å | |
| C11 | N15 | sing | 1.47Å | 1.42Å | |
| C12 | N13 | sing | 1.35Å | 1.42Å | |
| C12 | O16 | doub | 1.21Å | 1.21Å | |
| N13 | C14 | sing | 1.34Å | 1.46Å | |
| C14 | N15 | sing | 1.35Å | 1.46Å | |
| C14 | O17 | doub | 1.21Å | 1.20Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 109.0° | 109.8° |
| N1 | C2 | C3 | 109.9° | 110.0° |
| C2 | N1 | HN1 | 125.5° | 125.1° |
| N1 | C2 | H2 | 125.1° | 125.0° |
| N1 | C9 | C4 | 107.5° | 107.1° |
| N1 | C9 | C8 | 130.0° | 133.5° |
| C9 | N1 | HN1 | 125.5° | 125.1° |
| C2 | C3 | C4 | 106.4° | 107.0° |
| C2 | C3 | C10 | 126.7° | 126.5° |
| C3 | C2 | H2 | 125.1° | 125.0° |
| C4 | C3 | C10 | 126.9° | 126.5° |
| C3 | C4 | C5 | 133.8° | 134.0° |
| C3 | C4 | C9 | 107.3° | 106.1° |
| C3 | C10 | C11 | 108.8° | 109.5° |
| C3 | C10 | H10 | 109.6° | 109.5° |
| C3 | C10 | H10A | 109.6° | 109.5° |
| C5 | C4 | C9 | 118.9° | 119.9° |
| C4 | C5 | C6 | 118.7° | 119.8° |
| C4 | C5 | H5 | 120.6° | 120.1° |
| C4 | C9 | C8 | 122.6° | 119.4° |
| C5 | C6 | C7 | 121.1° | 120.5° |
| C6 | C5 | H5 | 120.6° | 120.2° |
| C5 | C6 | H6 | 119.5° | 119.7° |
| C6 | C7 | C8 | 121.8° | 120.7° |
| C7 | C6 | H6 | 119.5° | 119.7° |
| C6 | C7 | H7 | 119.1° | 119.7° |
| C7 | C8 | C9 | 117.0° | 119.8° |
| C8 | C7 | H7 | 119.1° | 119.7° |
| C7 | C8 | H8 | 121.5° | 120.1° |
| C9 | C8 | H8 | 121.5° | 120.1° |
| C10 | C11 | C12 | 108.6° | 110.6° |
| C10 | C11 | N15 | 109.4° | 110.6° |
| C11 | C10 | H10 | 109.6° | 109.5° |
| C11 | C10 | H10A | 109.6° | 109.5° |
| C10 | C11 | H11 | 110.1° | 110.6° |
| C12 | C11 | N15 | 108.1° | 103.6° |
| C11 | C12 | N13 | 107.8° | 105.7° |
| C11 | C12 | O16 | 125.8° | 127.1° |
| C12 | C11 | H11 | 109.8° | 110.6° |
| C11 | N15 | C14 | 108.0° | 106.6° |
| N15 | C11 | H11 | 110.7° | 110.7° |
| C11 | N15 | HN15 | 126.0° | 126.7° |
| N13 | C12 | O16 | 126.4° | 127.2° |
| C12 | N13 | C14 | 108.0° | 111.6° |
| C12 | N13 | HN13 | 126.0° | 124.2° |
| N13 | C14 | N15 | 108.1° | 112.4° |
| N13 | C14 | O17 | 126.4° | 123.8° |
| C14 | N13 | HN13 | 126.0° | 124.2° |
| N15 | C14 | O17 | 125.5° | 123.8° |
| C14 | N15 | HN15 | 126.0° | 126.7° |
| H10 | C10 | H10A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C9 | HN1 | 180.0° | 179.8° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.0° | 0.0° |
| N1 | C2 | C3 | C10 | 180.0° | 180.0° |
| C2 | N1 | C9 | C4 | 0.2° | 0.0° |
| C2 | N1 | C9 | C8 | 180.0° | 180.0° |
| C9 | N1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C9 | C4 | C3 | 0.2° | 0.0° |
| N1 | C9 | C4 | C5 | 180.0° | 180.0° |
| N1 | C9 | C4 | C8 | 179.8° | 180.0° |
| N1 | C9 | C8 | C7 | 179.9° | 180.0° |
| C9 | N1 | C2 | H2 | 179.9° | 180.0° |
| N1 | C9 | C8 | H8 | 0.1° | 0.0° |
| C2 | C3 | C4 | C10 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | C9 | 0.1° | 0.0° |
| C2 | C3 | C10 | C11 | 39.1° | 95.0° |
| C3 | C2 | N1 | HN1 | 179.9° | 179.7° |
| C2 | C3 | C10 | H10 | 80.8° | 25.1° |
| C2 | C3 | C10 | H10A | 159.0° | 145.1° |
| C3 | C4 | C5 | C9 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C9 | C8 | 180.0° | 180.0° |
| C4 | C3 | C10 | C11 | 140.9° | 85.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C3 | C10 | H10 | 99.2° | 155.0° |
| C4 | C3 | C10 | H10A | 21.0° | 35.0° |
| C10 | C3 | C4 | C5 | 0.1° | 0.0° |
| C10 | C3 | C4 | C9 | 179.9° | 180.0° |
| C3 | C10 | C11 | H10 | 119.9° | 120.0° |
| C3 | C10 | C11 | H10A | 119.9° | 120.0° |
| C3 | C10 | C11 | C12 | 158.4° | 175.0° |
| C3 | C10 | C11 | N15 | 83.8° | 70.8° |
| C10 | C3 | C2 | H2 | 0.0° | 0.1° |
| C3 | C10 | H10 | H10A | 120.3° | 120.0° |
| C3 | C10 | C11 | H11 | 38.1° | 52.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C9 | C8 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.0° |
| C4 | C9 | N1 | HN1 | 179.8° | 179.7° |
| C9 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C9 | C8 | H8 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C9 | N1 | HN1 | 0.0° | 0.3° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | N15 | 118.7° | 118.6° |
| C10 | C11 | C12 | H11 | 120.5° | 122.8° |
| C10 | C11 | N15 | H11 | 121.5° | 122.9° |
| C10 | C11 | C12 | N13 | 118.5° | 118.5° |
| C10 | C11 | C12 | O16 | 61.3° | 61.4° |
| C10 | C11 | N15 | C14 | 118.0° | 118.5° |
| C11 | C10 | H10 | H10A | 120.3° | 120.0° |
| C10 | C11 | N15 | HN15 | 62.0° | 61.4° |
| C12 | C11 | N15 | H11 | 120.3° | 118.5° |
| C11 | C12 | N13 | O16 | 179.8° | 179.9° |
| C11 | C12 | N13 | C14 | 0.1° | 0.1° |
| C12 | C11 | N15 | C14 | 0.2° | 0.1° |
| C12 | C11 | C10 | H10 | 38.5° | 55.0° |
| C12 | C11 | C10 | H10A | 81.8° | 65.0° |
| C11 | C12 | N13 | HN13 | 179.8° | 180.0° |
| C12 | C11 | N15 | HN15 | 179.8° | 180.0° |
| N15 | C11 | C12 | N13 | 0.2° | 0.1° |
| N15 | C11 | C12 | O16 | 180.0° | 180.0° |
| C11 | N15 | C14 | N13 | 0.1° | 0.0° |
| C11 | N15 | C14 | HN15 | 180.0° | 179.9° |
| C11 | N15 | C14 | O17 | 179.9° | 180.0° |
| N15 | C11 | C10 | H10 | 156.3° | 169.2° |
| N15 | C11 | C10 | H10A | 36.1° | 49.2° |
| C12 | N13 | C14 | HN13 | 180.0° | 179.9° |
| C12 | N13 | C14 | N15 | 0.1° | 0.0° |
| C12 | N13 | C14 | O17 | 180.0° | 180.0° |
| N13 | C12 | C11 | H11 | 121.1° | 118.7° |
| O16 | C12 | N13 | C14 | 180.0° | 180.0° |
| O16 | C12 | C11 | H11 | 59.1° | 61.4° |
| O16 | C12 | N13 | HN13 | 0.0° | 0.1° |
| N13 | C14 | N15 | O17 | 180.0° | 180.0° |
| N13 | C14 | N15 | HN15 | 179.9° | 179.9° |
| C14 | N15 | C11 | H11 | 120.5° | 118.6° |
| N15 | C14 | N13 | HN13 | 179.9° | 179.9° |
| O17 | C14 | N13 | HN13 | 0.0° | 0.1° |
| O17 | C14 | N15 | HN15 | 0.1° | 0.1° |
| HN1 | N1 | C2 | H2 | 0.1° | 0.2° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 81.8° | 67.8° |
| H10A | C10 | C11 | H11 | 157.9° | 172.2° |
| H11 | C11 | N15 | HN15 | 59.5° | 61.5° |
