A1I11
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.37Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C09 | sing | 1.41Å | 1.36Å | Aromatic |
| C04 | N03 | sing | 1.36Å | 1.36Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.35Å | Aromatic |
| N03 | C02 | doub | 1.30Å | 1.33Å | Aromatic |
| N10 | C02 | sing | 1.36Å | 1.32Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.44Å | |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 120.2° | 120.6° |
| C06 | C07 | C08 | 120.2° | 120.4° |
| C07 | C06 | H5 | 119.9° | 119.7° |
| C06 | C07 | H6 | 119.9° | 119.8° |
| C06 | C05 | C04 | 119.8° | 119.9° |
| C06 | C05 | H4 | 120.1° | 120.1° |
| C05 | C06 | H5 | 119.9° | 119.7° |
| C07 | C08 | C09 | 119.5° | 119.7° |
| C08 | C07 | H6 | 119.9° | 119.8° |
| C07 | C08 | H7 | 120.2° | 120.1° |
| C05 | C04 | C09 | 119.9° | 119.4° |
| C05 | C04 | N03 | 132.7° | 133.6° |
| C04 | C05 | H4 | 120.1° | 120.0° |
| C08 | C09 | C04 | 120.2° | 119.8° |
| C08 | C09 | N10 | 133.0° | 134.1° |
| C09 | C08 | H7 | 120.2° | 120.2° |
| C09 | C04 | N03 | 107.4° | 106.9° |
| C04 | C09 | N10 | 106.8° | 106.0° |
| C04 | N03 | C02 | 108.2° | 109.7° |
| C09 | N10 | C02 | 109.2° | 107.3° |
| C09 | N10 | C11 | 126.2° | 126.4° |
| N03 | C02 | N10 | 108.5° | 110.1° |
| N03 | C02 | C01 | 126.0° | 125.0° |
| C02 | N10 | C11 | 124.7° | 126.3° |
| N10 | C02 | C01 | 125.5° | 125.0° |
| N10 | C11 | C12 | 108.6° | 109.5° |
| N10 | C11 | H8 | 109.7° | 109.5° |
| N10 | C11 | H9 | 109.7° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C11 | C12 | O13 | 108.6° | 109.5° |
| C12 | C11 | H8 | 109.7° | 109.5° |
| C12 | C11 | H9 | 109.7° | 109.5° |
| C11 | C12 | H10 | 109.7° | 109.5° |
| C11 | C12 | H11 | 109.7° | 109.5° |
| O13 | C12 | H10 | 109.7° | 109.4° |
| O13 | C12 | H11 | 109.7° | 109.5° |
| C12 | O13 | H12 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.4° | 0.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.0° |
| C07 | C06 | C05 | H4 | 179.6° | 179.9° |
| C06 | C07 | C08 | H7 | 179.7° | 180.0° |
| C05 | C06 | C07 | C08 | 0.4° | 0.0° |
| C06 | C05 | C04 | H4 | 180.0° | 180.0° |
| C06 | C05 | C04 | C09 | 0.3° | 0.0° |
| C06 | C05 | C04 | N03 | 180.0° | 179.6° |
| C05 | C06 | C07 | H6 | 179.6° | 180.0° |
| C07 | C08 | C09 | H7 | 180.0° | 179.9° |
| C07 | C08 | C09 | C04 | 0.3° | 0.0° |
| C07 | C08 | C09 | N10 | 179.8° | 180.0° |
| C08 | C07 | C06 | H5 | 179.6° | 180.0° |
| C05 | C04 | C09 | C08 | 0.3° | 0.0° |
| C05 | C04 | C09 | N03 | 179.8° | 179.8° |
| C05 | C04 | C09 | N10 | 179.8° | 180.0° |
| C05 | C04 | N03 | C02 | 180.0° | 179.7° |
| C04 | C05 | C06 | H5 | 179.6° | 180.0° |
| C08 | C09 | C04 | N10 | 179.9° | 180.0° |
| C08 | C09 | C04 | N03 | 179.9° | 179.7° |
| C08 | C09 | N10 | C02 | 179.8° | 179.6° |
| C08 | C09 | N10 | C11 | 0.1° | 0.1° |
| C09 | C08 | C07 | H6 | 179.6° | 180.0° |
| C09 | C04 | N03 | C02 | 0.2° | 0.0° |
| C04 | C09 | N10 | C02 | 0.1° | 0.4° |
| C04 | C09 | N10 | C11 | 179.9° | 179.9° |
| C09 | C04 | C05 | H4 | 179.7° | 180.0° |
| C04 | C09 | C08 | H7 | 179.7° | 179.9° |
| N03 | C04 | C09 | N10 | 0.0° | 0.2° |
| C04 | N03 | C02 | N10 | 0.3° | 0.3° |
| C04 | N03 | C02 | C01 | 180.0° | 180.0° |
| N03 | C04 | C05 | H4 | 0.0° | 0.3° |
| C09 | N10 | C02 | N03 | 0.2° | 0.4° |
| C09 | N10 | C02 | C11 | 179.8° | 179.7° |
| C09 | N10 | C02 | C01 | 180.0° | 179.8° |
| C09 | N10 | C11 | C12 | 133.2° | 90.0° |
| N10 | C09 | C08 | H7 | 0.1° | 0.0° |
| C09 | N10 | C11 | H8 | 106.9° | 150.0° |
| C09 | N10 | C11 | H9 | 13.3° | 30.0° |
| N03 | C02 | N10 | C01 | 179.8° | 179.7° |
| N03 | C02 | N10 | C11 | 179.9° | 179.9° |
| N03 | C02 | C01 | H1 | 0.0° | 90.1° |
| N03 | C02 | C01 | H2 | 120.0° | 150.0° |
| N03 | C02 | C01 | H3 | 120.0° | 30.0° |
| C02 | N10 | C11 | C12 | 47.0° | 90.4° |
| N10 | C02 | C01 | H1 | 179.7° | 90.2° |
| N10 | C02 | C01 | H2 | 60.3° | 29.8° |
| N10 | C02 | C01 | H3 | 59.7° | 149.7° |
| C02 | N10 | C11 | H8 | 72.9° | 29.6° |
| C02 | N10 | C11 | H9 | 166.9° | 149.6° |
| C11 | N10 | C02 | C01 | 0.2° | 0.2° |
| N10 | C11 | C12 | H8 | 119.9° | 120.1° |
| N10 | C11 | C12 | H9 | 119.9° | 120.0° |
| N10 | C11 | C12 | O13 | 105.5° | 179.9° |
| N10 | C11 | H8 | H9 | 120.4° | 120.0° |
| N10 | C11 | C12 | H10 | 134.6° | 60.0° |
| N10 | C11 | C12 | H11 | 14.3° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C11 | C12 | O13 | H10 | 119.8° | 120.0° |
| C11 | C12 | O13 | H11 | 119.9° | 120.0° |
| C12 | C11 | H8 | H9 | 120.4° | 120.0° |
| C11 | C12 | H10 | H11 | 120.4° | 120.0° |
| C11 | C12 | O13 | H12 | 180.0° | 180.0° |
| O13 | C12 | C11 | H8 | 14.3° | 60.0° |
| O13 | C12 | C11 | H9 | 134.6° | 60.0° |
| O13 | C12 | H10 | H11 | 120.4° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C05 | C06 | H5 | 0.4° | 0.0° |
| H5 | C06 | C07 | H6 | 0.5° | 0.0° |
| H6 | C07 | C08 | H7 | 0.4° | 0.0° |
| H8 | C11 | C12 | H10 | 105.5° | 180.0° |
| H8 | C11 | C12 | H11 | 134.2° | 60.1° |
| H9 | C11 | C12 | H10 | 14.8° | 60.0° |
| H9 | C11 | C12 | H11 | 105.5° | 179.9° |
| H10 | C12 | O13 | H12 | 60.1° | 60.0° |
| H11 | C12 | O13 | H12 | 60.1° | 59.9° |
