A1I17
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 | 1.39Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.40Å | 1.48Å | |
| N13 | C04 | sing | 1.47Å | 1.44Å | |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | sing | 1.54Å | 1.47Å | |
| N01 | C02 | sing | 1.35Å | 1.44Å | |
| C02 | O03 | doub | 1.21Å | 1.16Å | |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | sing | 1.53Å | 1.48Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| N01 | H3 | sing | 0.97Å | 1.00Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C11 | C10 | C09 | 120.1° | 119.9° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | N13 | 123.1° | 119.2° |
| C11 | C12 | C07 | 117.6° | 120.0° |
| C12 | C11 | H11 | 119.5° | 119.9° |
| C12 | N13 | C04 | 119.4° | 118.9° |
| N13 | C12 | C07 | 119.3° | 120.9° |
| C12 | N13 | H12 | 106.9° | 120.5° |
| N13 | C04 | C02 | 117.5° | 109.8° |
| N13 | C04 | C05 | 114.0° | 107.8° |
| N13 | C04 | H4 | 110.0° | 109.8° |
| C04 | N13 | H12 | 106.9° | 120.6° |
| C10 | C09 | C08 | 119.7° | 120.2° |
| C09 | C10 | H1 | 120.0° | 120.1° |
| C10 | C09 | H10 | 120.2° | 119.9° |
| C12 | C07 | C08 | 122.8° | 119.6° |
| C12 | C07 | C06 | 117.3° | 121.5° |
| C02 | C04 | C05 | 96.4° | 109.8° |
| C04 | C02 | N01 | 119.8° | 120.0° |
| C04 | C02 | O03 | 120.3° | 120.0° |
| C02 | C04 | H4 | 108.7° | 109.8° |
| C04 | C05 | C06 | 112.4° | 108.8° |
| C05 | C04 | H4 | 109.4° | 109.8° |
| C04 | C05 | H5 | 108.7° | 109.6° |
| C04 | C05 | H6 | 108.7° | 109.6° |
| N01 | C02 | O03 | 119.8° | 120.0° |
| C02 | N01 | H2 | 120.0° | 120.0° |
| C02 | N01 | H3 | 120.0° | 120.0° |
| C09 | C08 | C07 | 118.9° | 120.3° |
| C09 | C08 | H9 | 120.6° | 119.8° |
| C08 | C09 | H10 | 120.2° | 119.9° |
| C08 | C07 | C06 | 119.8° | 118.9° |
| C07 | C08 | H9 | 120.6° | 119.9° |
| C07 | C06 | C05 | 107.5° | 110.5° |
| C07 | C06 | H7 | 109.9° | 109.3° |
| C07 | C06 | H8 | 109.9° | 109.1° |
| C06 | C05 | H5 | 108.7° | 109.6° |
| C06 | C05 | H6 | 108.7° | 109.6° |
| C05 | C06 | H7 | 110.0° | 109.3° |
| C05 | C06 | H8 | 109.9° | 109.3° |
| H2 | N01 | H3 | 120.0° | 119.9° |
| H5 | C05 | H6 | 109.5° | 109.7° |
| H7 | C06 | H8 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 179.9° | 179.6° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C07 | 0.2° | 0.2° |
| C11 | C10 | C09 | C08 | 1.4° | 0.3° |
| C11 | C10 | C09 | H10 | 178.6° | 179.8° |
| C11 | C12 | N13 | C07 | 180.0° | 179.8° |
| C11 | C12 | N13 | C04 | 158.5° | 166.6° |
| C12 | C11 | C10 | C09 | 0.5° | 0.1° |
| C11 | C12 | C07 | C08 | 0.2° | 0.5° |
| C11 | C12 | C07 | C06 | 179.7° | 179.7° |
| C12 | C11 | C10 | H1 | 179.5° | 179.7° |
| C11 | C12 | N13 | H12 | 37.1° | 13.3° |
| C12 | N13 | C04 | H12 | 121.4° | 180.0° |
| C12 | N13 | C04 | C02 | 111.0° | 164.3° |
| C12 | N13 | C04 | C05 | 0.6° | 44.7° |
| N13 | C12 | C07 | C08 | 179.8° | 179.3° |
| N13 | C12 | C07 | C06 | 0.3° | 0.5° |
| C12 | N13 | C04 | H4 | 123.9° | 74.9° |
| N13 | C12 | C11 | H11 | 0.1° | 0.4° |
| C04 | N13 | C12 | C07 | 21.5° | 13.6° |
| N13 | C04 | C02 | C05 | 121.3° | 118.3° |
| N13 | C04 | C02 | H4 | 125.7° | 120.8° |
| N13 | C04 | C05 | H4 | 123.6° | 119.6° |
| N13 | C04 | C02 | N01 | 124.2° | 161.7° |
| N13 | C04 | C02 | O03 | 59.3° | 18.3° |
| N13 | C04 | C05 | C06 | 43.3° | 63.2° |
| N13 | C04 | C05 | H5 | 77.1° | 177.0° |
| N13 | C04 | C05 | H6 | 163.8° | 56.6° |
| C10 | C09 | C08 | H10 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 1.7° | 0.6° |
| C10 | C09 | C08 | H9 | 178.3° | 179.8° |
| C09 | C10 | C11 | H11 | 179.5° | 179.9° |
| C12 | C07 | C08 | C09 | 1.1° | 0.7° |
| C12 | C07 | C08 | C06 | 179.8° | 179.8° |
| C12 | C07 | C06 | C05 | 40.7° | 20.7° |
| C12 | C07 | C06 | H7 | 79.0° | 99.7° |
| C12 | C07 | C06 | H8 | 160.4° | 140.9° |
| C12 | C07 | C08 | H9 | 178.9° | 179.6° |
| C07 | C12 | C11 | H11 | 179.8° | 179.8° |
| C07 | C12 | N13 | H12 | 142.9° | 166.4° |
| C02 | C04 | C05 | H4 | 112.5° | 120.8° |
| C04 | C02 | N01 | O03 | 176.5° | 179.9° |
| C02 | C04 | C05 | C06 | 80.6° | 177.2° |
| C04 | C02 | N01 | H2 | 176.5° | 180.0° |
| C04 | C02 | N01 | H3 | 3.5° | 0.1° |
| C02 | C04 | C05 | H5 | 158.9° | 57.4° |
| C02 | C04 | C05 | H6 | 39.8° | 63.0° |
| C02 | C04 | N13 | H12 | 127.6° | 15.7° |
| C05 | C04 | C02 | N01 | 114.5° | 80.0° |
| C05 | C04 | C02 | O03 | 62.0° | 100.0° |
| C04 | C05 | C06 | C07 | 62.6° | 51.3° |
| C04 | C05 | C06 | H5 | 120.4° | 119.8° |
| C04 | C05 | C06 | H6 | 120.4° | 119.8° |
| C04 | C05 | H5 | H6 | 118.6° | 120.3° |
| C04 | C05 | C06 | H7 | 57.1° | 69.1° |
| C04 | C05 | C06 | H8 | 177.7° | 171.4° |
| C05 | C04 | N13 | H12 | 120.8° | 135.3° |
| C02 | N01 | H2 | H3 | 180.0° | 179.9° |
| N01 | C02 | C04 | H4 | 1.5° | 40.9° |
| O03 | C02 | N01 | H2 | 0.0° | 0.1° |
| O03 | C02 | N01 | H3 | 180.0° | 180.0° |
| O03 | C02 | C04 | H4 | 175.0° | 139.2° |
| C09 | C08 | C07 | H9 | 180.0° | 179.7° |
| C09 | C08 | C07 | C06 | 178.7° | 179.5° |
| C08 | C09 | C10 | H1 | 178.6° | 179.9° |
| C08 | C07 | C06 | C05 | 139.5° | 159.1° |
| C08 | C07 | C06 | H7 | 100.8° | 80.5° |
| C08 | C07 | C06 | H8 | 19.8° | 38.9° |
| C07 | C08 | C09 | H10 | 178.3° | 179.5° |
| C07 | C06 | C05 | H7 | 119.7° | 120.4° |
| C07 | C06 | C05 | H8 | 119.7° | 120.1° |
| C07 | C06 | C05 | H5 | 57.9° | 171.1° |
| C07 | C06 | C05 | H6 | 177.0° | 68.5° |
| C07 | C06 | H7 | H8 | 120.9° | 119.4° |
| C06 | C07 | C08 | H9 | 1.2° | 0.2° |
| C06 | C05 | C04 | H4 | 166.9° | 56.4° |
| C06 | C05 | H5 | H6 | 118.7° | 120.4° |
| C05 | C06 | H7 | H8 | 120.9° | 119.5° |
| H1 | C10 | C09 | H10 | 1.4° | 0.2° |
| H1 | C10 | C11 | H11 | 0.4° | 0.3° |
| H4 | C04 | C05 | H5 | 46.5° | 63.4° |
| H4 | C04 | C05 | H6 | 72.6° | 176.2° |
| H4 | C04 | N13 | H12 | 2.5° | 105.1° |
| H5 | C05 | C06 | H7 | 177.5° | 50.7° |
| H5 | C05 | C06 | H8 | 61.8° | 68.8° |
| H6 | C05 | C06 | H7 | 63.3° | 171.2° |
| H6 | C05 | C06 | H8 | 57.3° | 51.7° |
| H9 | C08 | C09 | H10 | 1.7° | 0.1° |
