A1I23
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C08 | sing | 1.40Å | 1.37Å | Aromatic |
| C08 | C06 | sing | 1.48Å | 1.51Å | |
| C06 | N05 | sing | 1.36Å | 1.33Å | Aromatic |
| C06 | N07 | doub | 1.31Å | 1.33Å | Aromatic |
| N05 | C04 | sing | 1.37Å | 1.31Å | Aromatic |
| N07 | C03 | sing | 1.34Å | 1.30Å | Aromatic |
| C04 | C03 | doub | 1.35Å | 1.35Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | O01 | sing | 1.43Å | 1.38Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| N05 | H7 | sing | 0.97Å | 1.00Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.1° | 120.3° |
| C11 | C10 | C09 | 119.7° | 120.1° |
| C11 | C10 | H1 | 120.2° | 119.9° |
| C10 | C11 | H10 | 120.0° | 119.9° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H10 | 119.9° | 119.8° |
| C11 | C12 | H11 | 120.1° | 120.0° |
| C10 | C09 | C08 | 119.7° | 119.9° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H9 | 120.1° | 120.0° |
| C12 | C13 | C08 | 119.9° | 119.8° |
| C12 | C13 | H2 | 120.1° | 120.1° |
| C13 | C12 | H11 | 120.1° | 119.9° |
| C09 | C08 | C13 | 120.7° | 119.8° |
| C09 | C08 | C06 | 119.5° | 120.1° |
| C08 | C09 | H9 | 120.2° | 120.1° |
| C13 | C08 | C06 | 119.8° | 120.1° |
| C08 | C13 | H2 | 120.0° | 120.1° |
| C08 | C06 | N05 | 124.8° | 125.8° |
| C08 | C06 | N07 | 126.5° | 125.8° |
| N05 | C06 | N07 | 108.7° | 108.3° |
| C06 | N05 | C04 | 107.0° | 107.0° |
| C06 | N05 | H7 | 126.5° | 126.5° |
| C06 | N07 | C03 | 107.9° | 109.2° |
| N05 | C04 | C03 | 108.3° | 107.0° |
| N05 | C04 | H6 | 125.9° | 126.5° |
| C04 | N05 | H7 | 126.5° | 126.5° |
| N07 | C03 | C04 | 108.2° | 108.4° |
| N07 | C03 | C02 | 126.4° | 125.8° |
| C04 | C03 | C02 | 125.4° | 125.8° |
| C03 | C04 | H6 | 125.9° | 126.5° |
| C03 | C02 | O01 | 109.0° | 109.5° |
| C03 | C02 | H4 | 109.6° | 109.5° |
| C03 | C02 | H5 | 109.6° | 109.5° |
| C02 | O01 | H3 | 109.5° | 114.0° |
| O01 | C02 | H4 | 109.6° | 109.4° |
| O01 | C02 | H5 | 109.6° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C09 | C08 | 0.2° | 0.2° |
| C11 | C10 | C09 | H9 | 179.8° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.4° | 0.1° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C08 | 0.4° | 0.2° |
| C12 | C11 | C10 | H1 | 179.6° | 179.7° |
| C11 | C12 | C13 | H2 | 179.6° | 179.7° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.3° | 0.6° |
| C10 | C09 | C08 | C06 | 178.5° | 179.5° |
| C09 | C10 | C11 | H10 | 179.7° | 180.0° |
| C12 | C13 | C08 | C09 | 0.6° | 0.6° |
| C12 | C13 | C08 | H2 | 180.0° | 179.4° |
| C12 | C13 | C08 | C06 | 178.8° | 179.5° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C09 | C08 | C13 | C06 | 178.2° | 179.9° |
| C09 | C08 | C06 | N05 | 18.6° | 0.0° |
| C09 | C08 | C06 | N07 | 163.7° | 179.7° |
| C08 | C09 | C10 | H1 | 179.8° | 179.9° |
| C09 | C08 | C13 | H2 | 179.4° | 180.0° |
| C13 | C08 | C06 | N05 | 159.6° | 180.0° |
| C13 | C08 | C06 | N07 | 18.0° | 0.3° |
| C13 | C08 | C09 | H9 | 179.7° | 179.4° |
| C08 | C13 | C12 | H11 | 179.5° | 179.7° |
| C08 | C06 | N05 | N07 | 178.0° | 179.8° |
| C08 | C06 | N05 | C04 | 178.8° | 180.0° |
| C08 | C06 | N07 | C03 | 178.8° | 179.8° |
| C06 | C08 | C13 | H2 | 1.2° | 0.1° |
| C08 | C06 | N05 | H7 | 1.2° | 0.0° |
| C06 | C08 | C09 | H9 | 1.5° | 0.5° |
| C06 | N05 | C04 | H7 | 180.0° | 179.9° |
| N05 | C06 | N07 | C03 | 0.8° | 0.4° |
| C06 | N05 | C04 | C03 | 0.5° | 0.1° |
| C06 | N05 | C04 | H6 | 179.5° | 179.9° |
| N07 | C06 | N05 | C04 | 0.8° | 0.2° |
| C06 | N07 | C03 | C04 | 0.5° | 0.4° |
| C06 | N07 | C03 | C02 | 179.1° | 179.9° |
| N07 | C06 | N05 | H7 | 179.2° | 179.7° |
| N05 | C04 | C03 | N07 | 0.0° | 0.3° |
| N05 | C04 | C03 | H6 | 180.0° | 179.9° |
| N05 | C04 | C03 | C02 | 179.6° | 180.0° |
| N07 | C03 | C04 | C02 | 179.6° | 179.7° |
| N07 | C03 | C02 | O01 | 64.3° | 179.7° |
| N07 | C03 | C02 | H4 | 55.6° | 59.7° |
| N07 | C03 | C02 | H5 | 175.7° | 60.3° |
| N07 | C03 | C04 | H6 | 180.0° | 179.8° |
| C04 | C03 | C02 | O01 | 116.2° | 0.0° |
| C04 | C03 | C02 | H4 | 123.9° | 120.0° |
| C04 | C03 | C02 | H5 | 3.8° | 120.0° |
| C03 | C04 | N05 | H7 | 179.5° | 180.0° |
| C03 | C02 | O01 | H4 | 119.9° | 120.0° |
| C03 | C02 | O01 | H5 | 119.9° | 120.0° |
| C03 | C02 | O01 | H3 | 180.0° | 180.0° |
| C03 | C02 | H4 | H5 | 120.2° | 120.0° |
| C02 | C03 | C04 | H6 | 0.4° | 0.1° |
| O01 | C02 | H4 | H5 | 120.2° | 119.9° |
| H1 | C10 | C09 | H9 | 0.2° | 0.1° |
| H1 | C10 | C11 | H10 | 0.4° | 0.2° |
| H2 | C13 | C12 | H11 | 0.4° | 0.2° |
| H3 | O01 | C02 | H4 | 60.1° | 60.0° |
| H3 | O01 | C02 | H5 | 60.1° | 60.0° |
| H6 | C04 | N05 | H7 | 0.5° | 0.1° |
| H10 | C11 | C12 | H11 | 0.0° | 0.1° |
