2IH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | N4 | sing | 1.34Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | C3 | doub | 1.30Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.33Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.47Å | 1.48Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N12 | C16 | sing | 1.35Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.37Å | 1.34Å | Aromatic |
| C16 | N15 | doub | 1.30Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | N15 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | N2 | 108.0° | 106.8° |
| C5 | C1 | H1 | 126.0° | 126.6° |
| C1 | C5 | N4 | 107.9° | 108.0° |
| C1 | C5 | H5 | 126.1° | 126.0° |
| N2 | C1 | H1 | 126.0° | 126.6° |
| C1 | N2 | C3 | 107.5° | 107.2° |
| C1 | N2 | C6 | 126.4° | 126.4° |
| N4 | C5 | H5 | 126.1° | 126.1° |
| C5 | N4 | C3 | 106.9° | 109.3° |
| N4 | C3 | N2 | 109.7° | 108.7° |
| N4 | C3 | H3 | 125.2° | 125.6° |
| N2 | C3 | H3 | 125.1° | 125.7° |
| C3 | N2 | C6 | 126.0° | 126.4° |
| N2 | C6 | C7 | 111.8° | 109.5° |
| N2 | C6 | H6C1 | 108.2° | 109.5° |
| N2 | C6 | H6C2 | 108.7° | 109.5° |
| C7 | C6 | H6C1 | 108.2° | 109.5° |
| C7 | C6 | H6C2 | 108.7° | 109.5° |
| C6 | C7 | C8 | 109.1° | 109.5° |
| C6 | C7 | H7C1 | 109.7° | 109.4° |
| C6 | C7 | H7C2 | 109.6° | 109.4° |
| H6C1 | C6 | H6C2 | 111.3° | 109.4° |
| C8 | C7 | H7C1 | 109.7° | 109.5° |
| C8 | C7 | H7C2 | 109.6° | 109.5° |
| C7 | C8 | C9 | 113.3° | 109.4° |
| C7 | C8 | H8C1 | 107.4° | 109.5° |
| C7 | C8 | H8C2 | 108.2° | 109.5° |
| H7C1 | C7 | H7C2 | 109.2° | 109.5° |
| C9 | C8 | H8C1 | 107.4° | 109.5° |
| C9 | C8 | H8C2 | 108.2° | 109.5° |
| C8 | C9 | C10 | 107.7° | 109.4° |
| C8 | C9 | H9C1 | 110.5° | 109.5° |
| C8 | C9 | H9C2 | 110.1° | 109.5° |
| H8C1 | C8 | H8C2 | 112.5° | 109.5° |
| C10 | C9 | H9C1 | 110.5° | 109.5° |
| C10 | C9 | H9C2 | 110.1° | 109.5° |
| C9 | C10 | C11 | 113.2° | 109.5° |
| C9 | C10 | H101 | 107.4° | 109.5° |
| C9 | C10 | H102 | 108.2° | 109.5° |
| H9C1 | C9 | H9C2 | 108.0° | 109.5° |
| C11 | C10 | H101 | 107.4° | 109.4° |
| C11 | C10 | H102 | 108.2° | 109.4° |
| C10 | C11 | N12 | 110.9° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| H101 | C10 | H102 | 112.5° | 109.5° |
| N12 | C11 | H111 | 108.7° | 109.5° |
| N12 | C11 | H112 | 109.0° | 109.5° |
| C11 | N12 | C16 | 126.1° | 126.4° |
| C11 | N12 | C13 | 126.1° | 126.4° |
| H111 | C11 | H112 | 110.6° | 109.4° |
| C16 | N12 | C13 | 107.8° | 107.2° |
| N12 | C16 | N15 | 108.6° | 108.7° |
| N12 | C16 | H16 | 125.7° | 125.7° |
| N12 | C13 | C14 | 108.4° | 106.8° |
| N12 | C13 | H13 | 125.8° | 126.6° |
| N15 | C16 | H16 | 125.7° | 125.6° |
| C16 | N15 | C14 | 108.1° | 109.3° |
| C14 | C13 | H13 | 125.8° | 126.6° |
| C13 | C14 | N15 | 107.1° | 108.0° |
| C13 | C14 | H14 | 126.5° | 126.0° |
| N15 | C14 | H14 | 126.5° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | N2 | H1 | 180.0° | 179.9° |
| C1 | C5 | N4 | H5 | 180.0° | 180.0° |
| C1 | C5 | N4 | C3 | 1.8° | 0.3° |
| C5 | C1 | N2 | C3 | 1.3° | 0.3° |
| C5 | C1 | N2 | C6 | 179.9° | 180.0° |
| N2 | C1 | C5 | N4 | 0.4° | 0.0° |
| N2 | C1 | C5 | H5 | 179.6° | 180.0° |
| C1 | N2 | C3 | N4 | 2.5° | 0.5° |
| C1 | N2 | C3 | C6 | 178.8° | 179.7° |
| C1 | N2 | C3 | H3 | 177.5° | 180.0° |
| C1 | N2 | C6 | C7 | 56.3° | 90.0° |
| C1 | N2 | C6 | H6C1 | 175.3° | 30.0° |
| C1 | N2 | C6 | H6C2 | 63.7° | 150.0° |
| H1 | C1 | C5 | N4 | 179.7° | 180.0° |
| H1 | C1 | C5 | H5 | 0.3° | 0.1° |
| H1 | C1 | N2 | C3 | 178.7° | 179.8° |
| H1 | C1 | N2 | C6 | 0.1° | 0.1° |
| C5 | N4 | C3 | N2 | 2.7° | 0.4° |
| C5 | N4 | C3 | H3 | 177.3° | 180.0° |
| H5 | C5 | N4 | C3 | 178.2° | 179.7° |
| N4 | C3 | N2 | H3 | 180.0° | 179.5° |
| N4 | C3 | N2 | C6 | 178.7° | 179.8° |
| C3 | N2 | C6 | C7 | 125.2° | 90.3° |
| C3 | N2 | C6 | H6C1 | 6.2° | 149.7° |
| C3 | N2 | C6 | H6C2 | 114.9° | 29.7° |
| H3 | C3 | N2 | C6 | 1.3° | 0.3° |
| N2 | C6 | C7 | H6C1 | 119.0° | 120.0° |
| N2 | C6 | C7 | H6C2 | 120.0° | 120.0° |
| N2 | C6 | H6C1 | H6C2 | 119.4° | 120.0° |
| N2 | C6 | C7 | C8 | 163.6° | 180.0° |
| N2 | C6 | C7 | H7C1 | 76.3° | 60.0° |
| N2 | C6 | C7 | H7C2 | 43.6° | 60.0° |
| C7 | C6 | H6C1 | H6C2 | 119.3° | 119.9° |
| C6 | C7 | C8 | H7C1 | 120.1° | 120.0° |
| C6 | C7 | C8 | H7C2 | 120.0° | 120.0° |
| C6 | C7 | H7C1 | H7C2 | 120.1° | 119.9° |
| C6 | C7 | C8 | C9 | 120.9° | 180.0° |
| C6 | C7 | C8 | H8C1 | 120.8° | 60.0° |
| C6 | C7 | C8 | H8C2 | 0.9° | 60.0° |
| H6C1 | C6 | C7 | C8 | 44.5° | 60.0° |
| H6C1 | C6 | C7 | H7C1 | 164.7° | 180.0° |
| H6C1 | C6 | C7 | H7C2 | 75.4° | 60.1° |
| H6C2 | C6 | C7 | C8 | 76.4° | 60.0° |
| H6C2 | C6 | C7 | H7C1 | 43.7° | 60.1° |
| H6C2 | C6 | C7 | H7C2 | 163.6° | 180.0° |
| C8 | C7 | H7C1 | H7C2 | 120.1° | 120.1° |
| C7 | C8 | C9 | H8C1 | 118.3° | 120.0° |
| C7 | C8 | C9 | H8C2 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | H8C2 | 118.9° | 120.0° |
| C7 | C8 | C9 | C10 | 172.7° | 180.0° |
| C7 | C8 | C9 | H9C1 | 66.5° | 60.0° |
| C7 | C8 | C9 | H9C2 | 52.7° | 60.0° |
| H7C1 | C7 | C8 | C9 | 0.7° | 60.0° |
| H7C1 | C7 | C8 | H8C1 | 119.1° | 180.0° |
| H7C1 | C7 | C8 | H8C2 | 119.3° | 59.9° |
| H7C2 | C7 | C8 | C9 | 119.2° | 60.0° |
| H7C2 | C7 | C8 | H8C1 | 0.8° | 59.9° |
| H7C2 | C7 | C8 | H8C2 | 120.9° | 180.0° |
| C9 | C8 | H8C1 | H8C2 | 119.0° | 120.1° |
| C8 | C9 | C10 | H9C1 | 120.7° | 120.0° |
| C8 | C9 | C10 | H9C2 | 120.0° | 120.0° |
| C8 | C9 | H9C1 | H9C2 | 120.5° | 120.1° |
| C8 | C9 | C10 | C11 | 162.3° | 180.0° |
| C8 | C9 | C10 | H101 | 79.4° | 60.0° |
| C8 | C9 | C10 | H102 | 42.3° | 60.0° |
| H8C1 | C8 | C9 | C10 | 54.4° | 60.0° |
| H8C1 | C8 | C9 | H9C1 | 175.1° | 59.9° |
| H8C1 | C8 | C9 | H9C2 | 65.6° | 180.0° |
| H8C2 | C8 | C9 | C10 | 67.3° | 60.0° |
| H8C2 | C8 | C9 | H9C1 | 53.4° | 180.0° |
| H8C2 | C8 | C9 | H9C2 | 172.7° | 59.9° |
| C10 | C9 | H9C1 | H9C2 | 120.5° | 120.0° |
| C9 | C10 | C11 | H101 | 118.3° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 119.0° | 120.1° |
| C9 | C10 | C11 | N12 | 163.8° | 180.0° |
| C9 | C10 | C11 | H111 | 44.4° | 60.0° |
| C9 | C10 | C11 | H112 | 76.2° | 60.0° |
| H9C1 | C9 | C10 | C11 | 41.6° | 60.0° |
| H9C1 | C9 | C10 | H101 | 159.9° | 180.0° |
| H9C1 | C9 | C10 | H102 | 78.4° | 59.9° |
| H9C2 | C9 | C10 | C11 | 77.7° | 60.0° |
| H9C2 | C9 | C10 | H101 | 40.6° | 59.9° |
| H9C2 | C9 | C10 | H102 | 162.3° | 180.0° |
| C11 | C10 | H101 | H102 | 118.9° | 119.9° |
| C10 | C11 | N12 | H111 | 119.4° | 120.0° |
| C10 | C11 | N12 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 119.6° | 119.9° |
| C10 | C11 | N12 | C16 | 154.1° | 90.3° |
| C10 | C11 | N12 | C13 | 25.9° | 90.0° |
| H101 | C10 | C11 | N12 | 77.8° | 60.0° |
| H101 | C10 | C11 | H111 | 162.8° | 180.0° |
| H101 | C10 | C11 | H112 | 42.2° | 60.1° |
| H102 | C10 | C11 | N12 | 43.8° | 60.0° |
| H102 | C10 | C11 | H111 | 75.6° | 60.1° |
| H102 | C10 | C11 | H112 | 163.8° | 180.0° |
| N12 | C11 | H111 | H112 | 119.6° | 120.0° |
| C11 | N12 | C16 | C13 | 180.0° | 179.7° |
| C11 | N12 | C16 | N15 | 179.7° | 179.8° |
| C11 | N12 | C16 | H16 | 0.3° | 0.3° |
| C11 | N12 | C13 | C14 | 179.8° | 180.0° |
| C11 | N12 | C13 | H13 | 0.2° | 0.1° |
| H111 | C11 | N12 | C16 | 86.5° | 149.7° |
| H111 | C11 | N12 | C13 | 93.5° | 30.0° |
| H112 | C11 | N12 | C16 | 34.1° | 29.7° |
| H112 | C11 | N12 | C13 | 145.9° | 150.0° |
| N12 | C16 | N15 | H16 | 180.0° | 179.5° |
| C16 | N12 | C13 | C14 | 0.3° | 0.3° |
| C16 | N12 | C13 | H13 | 179.7° | 179.8° |
| N12 | C16 | N15 | C14 | 0.7° | 0.4° |
| C13 | N12 | C16 | N15 | 0.2° | 0.5° |
| C13 | N12 | C16 | H16 | 179.8° | 180.0° |
| N12 | C13 | C14 | H13 | 180.0° | 179.9° |
| N12 | C13 | C14 | N15 | 0.7° | 0.0° |
| N12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C16 | N15 | C14 | C13 | 0.8° | 0.3° |
| C16 | N15 | C14 | H14 | 179.2° | 179.7° |
| H16 | C16 | N15 | C14 | 179.3° | 180.0° |
| C13 | C14 | N15 | H14 | 180.0° | 180.0° |
| H13 | C13 | C14 | N15 | 179.3° | 180.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
