A1BCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C | sing | 2.10Å | 2.10Å | |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | N | doub | 1.31Å | 1.29Å | Aromatic |
| N | C6 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.40Å | 1.40Å | |
| C10 | C11 | doub | 1.36Å | 1.36Å | |
| C11 | C12 | sing | 1.41Å | 1.43Å | |
| N1 | C12 | sing | 1.35Å | 1.40Å | |
| C12 | O | doub | 1.22Å | 1.23Å | |
| N2 | C6 | doub | 1.30Å | 1.30Å | Aromatic |
| O1 | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| C5 | O1 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C | C1 | 119.8° | 120.0° |
| I | C | C14 | 119.7° | 120.0° |
| C | C1 | C2 | 119.3° | 120.0° |
| C1 | C | C14 | 120.5° | 120.0° |
| C | C1 | H | 120.3° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C1 | C2 | H1 | 119.4° | 120.0° |
| C2 | C1 | H | 120.4° | 120.0° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C2 | C3 | C13 | 118.3° | 120.0° |
| C3 | C2 | H1 | 119.4° | 120.0° |
| C3 | C4 | C5 | 112.6° | 109.5° |
| C4 | C3 | C13 | 120.8° | 120.0° |
| C3 | C4 | H3 | 108.7° | 109.5° |
| C3 | C4 | H2 | 108.7° | 109.5° |
| C4 | C5 | N | 127.5° | 126.6° |
| C4 | C5 | O1 | 119.0° | 126.5° |
| C5 | C4 | H3 | 108.7° | 109.5° |
| C5 | C4 | H2 | 108.7° | 109.5° |
| C5 | N | C6 | 102.8° | 105.7° |
| N | C5 | O1 | 113.5° | 106.9° |
| N | C6 | C7 | 119.0° | 126.3° |
| N | C6 | N2 | 114.8° | 107.4° |
| C6 | C7 | N1 | 112.7° | 109.5° |
| C7 | C6 | N2 | 126.2° | 126.3° |
| C6 | C7 | H4 | 108.7° | 109.5° |
| C6 | C7 | H5 | 108.6° | 109.5° |
| C7 | N1 | C8 | 119.5° | 119.7° |
| C7 | N1 | C12 | 118.1° | 119.6° |
| N1 | C7 | H4 | 108.6° | 109.5° |
| N1 | C7 | H5 | 108.6° | 109.4° |
| N1 | C8 | C9 | 121.1° | 120.7° |
| C8 | N1 | C12 | 122.3° | 120.8° |
| N1 | C8 | H6 | 119.5° | 119.6° |
| C8 | C9 | C10 | 119.3° | 120.0° |
| C9 | C8 | H6 | 119.4° | 119.7° |
| C8 | C9 | H7 | 120.4° | 120.0° |
| C9 | C10 | C11 | 120.4° | 119.2° |
| C9 | C10 | H8 | 119.8° | 120.3° |
| C10 | C9 | H7 | 120.4° | 120.0° |
| C10 | C11 | C12 | 121.4° | 119.4° |
| C11 | C10 | H8 | 119.8° | 120.5° |
| C10 | C11 | H9 | 119.3° | 120.3° |
| C11 | C12 | N1 | 115.5° | 120.0° |
| C11 | C12 | O | 124.8° | 120.0° |
| C12 | C11 | H9 | 119.3° | 120.3° |
| N1 | C12 | O | 119.7° | 120.0° |
| C6 | N2 | O1 | 103.1° | 110.3° |
| N2 | O1 | C5 | 105.8° | 109.8° |
| C3 | C13 | C14 | 121.2° | 120.0° |
| C3 | C13 | H10 | 119.4° | 120.0° |
| C13 | C14 | C | 119.4° | 119.9° |
| C14 | C13 | H10 | 119.4° | 120.0° |
| C13 | C14 | H11 | 120.3° | 120.0° |
| C | C14 | H11 | 120.3° | 120.0° |
| H3 | C4 | H2 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C | C1 | C14 | 179.3° | 179.7° |
| I | C | C1 | C2 | 179.0° | 179.9° |
| I | C | C14 | C13 | 179.0° | 179.7° |
| I | C | C1 | H | 1.0° | 0.0° |
| I | C | C14 | H11 | 1.0° | 0.3° |
| C | C1 | C2 | H | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C | C14 | C13 | 0.3° | 0.6° |
| C | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C | C14 | H11 | 179.8° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C3 | C13 | 0.1° | 0.0° |
| C2 | C1 | C | C14 | 0.2° | 0.3° |
| C2 | C3 | C4 | C13 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 56.8° | 90.0° |
| C2 | C3 | C13 | C14 | 0.1° | 0.3° |
| C2 | C3 | C4 | H3 | 177.3° | 150.0° |
| C2 | C3 | C4 | H2 | 63.6° | 30.0° |
| C2 | C3 | C13 | H10 | 179.9° | 180.0° |
| C3 | C2 | C1 | H | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 120.4° | 120.0° |
| C3 | C4 | C5 | H2 | 120.5° | 120.0° |
| C3 | C4 | C5 | N | 61.2° | 90.0° |
| C3 | C4 | C5 | O1 | 118.1° | 90.3° |
| C4 | C3 | C13 | C14 | 179.9° | 179.7° |
| C3 | C4 | H3 | H2 | 118.6° | 120.0° |
| C4 | C3 | C13 | H10 | 0.1° | 0.0° |
| C4 | C3 | C2 | H1 | 0.1° | 0.0° |
| C4 | C5 | N | O1 | 179.4° | 179.7° |
| C4 | C5 | N | C6 | 179.1° | 180.0° |
| C4 | C5 | O1 | N2 | 179.3° | 180.0° |
| C5 | C4 | C3 | C13 | 123.2° | 90.0° |
| C5 | C4 | H3 | H2 | 118.6° | 120.0° |
| C5 | N | C6 | C7 | 179.5° | 180.0° |
| C5 | N | C6 | N2 | 0.3° | 0.2° |
| N | C5 | O1 | N2 | 0.1° | 0.3° |
| N | C5 | C4 | H3 | 178.4° | 150.0° |
| N | C5 | C4 | H2 | 59.3° | 29.9° |
| N | C6 | C7 | N2 | 179.7° | 179.8° |
| N | C6 | C7 | N1 | 161.7° | 90.0° |
| N | C6 | N2 | O1 | 0.2° | 0.0° |
| C6 | N | C5 | O1 | 0.2° | 0.3° |
| N | C6 | C7 | H4 | 77.8° | 30.0° |
| N | C6 | C7 | H5 | 41.3° | 150.0° |
| C6 | C7 | N1 | H4 | 120.5° | 120.0° |
| C6 | C7 | N1 | H5 | 120.5° | 120.1° |
| C6 | C7 | N1 | C8 | 98.4° | 90.0° |
| C6 | C7 | N1 | C12 | 84.1° | 90.3° |
| C7 | C6 | N2 | O1 | 179.5° | 179.8° |
| C6 | C7 | H4 | H5 | 118.5° | 120.1° |
| C7 | N1 | C8 | C12 | 177.5° | 179.7° |
| C7 | N1 | C8 | C9 | 176.7° | 179.8° |
| C7 | N1 | C12 | C11 | 176.6° | 179.7° |
| C7 | N1 | C12 | O | 4.4° | 0.3° |
| N1 | C7 | C6 | N2 | 18.0° | 89.8° |
| N1 | C7 | H4 | H5 | 118.5° | 120.0° |
| C7 | N1 | C8 | H6 | 3.3° | 0.3° |
| N1 | C8 | C9 | H6 | 180.0° | 179.9° |
| N1 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | N1 | C12 | C11 | 0.9° | 0.0° |
| C8 | N1 | C12 | O | 178.1° | 180.0° |
| C8 | N1 | C7 | H4 | 22.1° | 150.0° |
| C8 | N1 | C7 | H5 | 141.2° | 30.0° |
| N1 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C9 | C8 | N1 | C12 | 0.7° | 0.1° |
| C8 | C9 | C10 | H8 | 179.6° | 179.9° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C9 | C8 | H6 | 179.9° | 180.0° |
| C9 | C10 | C11 | H9 | 179.8° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | N1 | 0.5° | 0.0° |
| C10 | C11 | C12 | O | 178.5° | 180.0° |
| C11 | C10 | C9 | H7 | 179.6° | 180.0° |
| C11 | C12 | N1 | O | 179.0° | 180.0° |
| C12 | C11 | C10 | H8 | 179.8° | 180.0° |
| C12 | N1 | C7 | H4 | 155.5° | 29.7° |
| C12 | N1 | C7 | H5 | 36.4° | 149.7° |
| C12 | N1 | C8 | H6 | 179.3° | 180.0° |
| N1 | C12 | C11 | H9 | 179.6° | 180.0° |
| O | C12 | C11 | H9 | 1.5° | 0.1° |
| C6 | N2 | O1 | C5 | 0.0° | 0.2° |
| N2 | C6 | C7 | H4 | 102.5° | 150.2° |
| N2 | C6 | C7 | H5 | 138.4° | 30.2° |
| O1 | C5 | C4 | H3 | 2.3° | 29.7° |
| O1 | C5 | C4 | H2 | 121.4° | 149.7° |
| C3 | C13 | C14 | H10 | 180.0° | 179.7° |
| C3 | C13 | C14 | C | 0.1° | 0.6° |
| C13 | C3 | C4 | H3 | 2.7° | 30.1° |
| C13 | C3 | C4 | H2 | 116.4° | 150.0° |
| C13 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C13 | C14 | H11 | 180.0° | 180.0° |
| C13 | C14 | C | H11 | 180.0° | 179.4° |
| C | C14 | C13 | H10 | 180.0° | 179.7° |
| C14 | C | C1 | H | 179.8° | 179.7° |
| H6 | C8 | C9 | H7 | 0.0° | 0.1° |
| H8 | C10 | C11 | H9 | 0.2° | 0.0° |
| H8 | C10 | C9 | H7 | 0.4° | 0.0° |
| H10 | C13 | C14 | H11 | 0.0° | 0.3° |
| H1 | C2 | C1 | H | 0.0° | 0.1° |
