A1I29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.54Å | 1.53Å | |
| C08 | C09 | sing | 1.54Å | 1.52Å | |
| C07 | C06 | sing | 1.52Å | 1.52Å | |
| C09 | C05 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | doub | 1.34Å | 1.41Å | Aromatic |
| C06 | S10 | sing | 1.76Å | 1.62Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.53Å | Aromatic |
| S10 | C03 | sing | 1.76Å | 1.62Å | Aromatic |
| C04 | C03 | doub | 1.33Å | 1.43Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N01 | sing | 1.47Å | 1.44Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H2 | sing | 1.01Å | 1.00Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 104.6° | 101.8° |
| C08 | C07 | C06 | 105.5° | 104.8° |
| C08 | C07 | H7 | 110.4° | 110.4° |
| C08 | C07 | H8 | 110.5° | 110.5° |
| C07 | C08 | H9 | 110.7° | 111.0° |
| C07 | C08 | H10 | 110.7° | 111.0° |
| C08 | C09 | C05 | 105.1° | 105.0° |
| C09 | C08 | H9 | 110.7° | 111.0° |
| C09 | C08 | H10 | 110.7° | 110.9° |
| C08 | C09 | H11 | 110.6° | 110.4° |
| C08 | C09 | H12 | 110.6° | 110.3° |
| C07 | C06 | C05 | 108.9° | 110.7° |
| C07 | C06 | S10 | 141.0° | 139.4° |
| C06 | C07 | H7 | 110.5° | 110.4° |
| C06 | C07 | H8 | 110.4° | 110.3° |
| C09 | C05 | C06 | 109.3° | 109.8° |
| C09 | C05 | C04 | 141.0° | 136.6° |
| C05 | C09 | H11 | 110.5° | 110.3° |
| C05 | C09 | H12 | 110.5° | 110.3° |
| C05 | C06 | S10 | 110.1° | 109.9° |
| C06 | C05 | C04 | 109.7° | 113.7° |
| C06 | S10 | C03 | 100.8° | 91.1° |
| C05 | C04 | C03 | 110.1° | 115.7° |
| C05 | C04 | H6 | 125.0° | 122.1° |
| S10 | C03 | C04 | 109.3° | 109.7° |
| S10 | C03 | C02 | 127.2° | 125.2° |
| C04 | C03 | C02 | 123.5° | 125.1° |
| C03 | C04 | H6 | 125.0° | 122.2° |
| C03 | C02 | N01 | 111.9° | 109.5° |
| C03 | C02 | H4 | 108.8° | 109.5° |
| C03 | C02 | H5 | 108.9° | 109.5° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| C02 | N01 | H2 | 109.5° | 111.0° |
| N01 | C02 | H4 | 108.9° | 109.5° |
| N01 | C02 | H5 | 108.9° | 109.4° |
| H1 | N01 | H2 | 109.4° | 111.0° |
| H4 | C02 | H5 | 109.5° | 109.4° |
| H7 | C07 | H8 | 109.5° | 110.4° |
| H9 | C08 | H10 | 109.5° | 110.9° |
| H11 | C09 | H12 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H9 | 119.2° | 118.2° |
| C07 | C08 | C09 | H10 | 119.2° | 118.1° |
| C08 | C07 | C06 | H7 | 119.4° | 118.8° |
| C08 | C07 | C06 | H8 | 119.4° | 118.9° |
| C07 | C08 | C09 | C05 | 24.6° | 26.7° |
| C08 | C07 | C06 | C05 | 15.7° | 17.4° |
| C08 | C07 | C06 | S10 | 165.1° | 162.2° |
| C08 | C07 | H7 | H8 | 121.8° | 122.4° |
| C07 | C08 | H9 | H10 | 122.3° | 123.8° |
| C07 | C08 | C09 | H11 | 94.7° | 92.3° |
| C07 | C08 | C09 | H12 | 143.9° | 145.5° |
| C09 | C08 | C07 | C06 | 24.7° | 26.5° |
| C08 | C09 | C05 | H11 | 119.3° | 118.9° |
| C08 | C09 | C05 | H12 | 119.3° | 118.8° |
| C08 | C09 | C05 | C06 | 15.7° | 17.6° |
| C08 | C09 | C05 | C04 | 164.2° | 162.4° |
| C09 | C08 | C07 | H7 | 144.1° | 145.3° |
| C09 | C08 | C07 | H8 | 94.6° | 92.3° |
| C09 | C08 | H9 | H10 | 122.3° | 123.8° |
| C08 | C09 | H11 | H12 | 122.0° | 122.2° |
| C07 | C06 | C05 | C09 | 0.0° | 0.1° |
| C07 | C06 | C05 | S10 | 179.4° | 179.7° |
| C07 | C06 | C05 | C04 | 179.9° | 179.9° |
| C07 | C06 | S10 | C03 | 180.0° | 179.8° |
| C06 | C07 | H7 | H8 | 121.8° | 122.2° |
| C06 | C07 | C08 | H9 | 144.0° | 91.7° |
| C06 | C07 | C08 | H10 | 94.5° | 144.5° |
| C09 | C05 | C06 | C04 | 179.9° | 179.9° |
| C09 | C05 | C06 | S10 | 179.4° | 179.8° |
| C09 | C05 | C04 | C03 | 180.0° | 179.9° |
| C09 | C05 | C04 | H6 | 0.0° | 0.1° |
| C05 | C09 | C08 | H9 | 143.9° | 91.5° |
| C05 | C09 | C08 | H10 | 94.6° | 144.7° |
| C05 | C09 | H11 | H12 | 122.0° | 122.1° |
| C05 | C06 | S10 | C03 | 0.9° | 0.3° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H6 | 179.9° | 179.9° |
| C05 | C06 | C07 | H7 | 135.0° | 136.2° |
| C05 | C06 | C07 | H8 | 103.7° | 101.6° |
| C06 | C05 | C09 | H11 | 103.6° | 101.3° |
| C06 | C05 | C09 | H12 | 135.0° | 136.5° |
| S10 | C06 | C05 | C04 | 0.7° | 0.2° |
| C06 | S10 | C03 | C04 | 0.8° | 0.3° |
| C06 | S10 | C03 | C02 | 179.5° | 179.9° |
| S10 | C06 | C07 | H7 | 45.8° | 43.3° |
| S10 | C06 | C07 | H8 | 75.5° | 78.9° |
| C05 | C04 | C03 | S10 | 0.5° | 0.2° |
| C05 | C04 | C03 | H6 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 179.2° | 180.0° |
| C04 | C05 | C09 | H11 | 76.5° | 78.6° |
| C04 | C05 | C09 | H12 | 44.9° | 43.6° |
| S10 | C03 | C04 | C02 | 178.8° | 179.8° |
| S10 | C03 | C02 | N01 | 68.2° | 90.3° |
| S10 | C03 | C02 | H4 | 52.1° | 149.7° |
| S10 | C03 | C02 | H5 | 171.4° | 29.7° |
| S10 | C03 | C04 | H6 | 179.5° | 179.7° |
| C04 | C03 | C02 | N01 | 113.2° | 90.0° |
| C04 | C03 | C02 | H4 | 126.4° | 30.1° |
| C04 | C03 | C02 | H5 | 7.1° | 150.1° |
| C03 | C02 | N01 | H4 | 120.3° | 120.1° |
| C03 | C02 | N01 | H5 | 120.4° | 120.0° |
| C03 | C02 | N01 | H1 | 180.0° | 56.0° |
| C03 | C02 | N01 | H2 | 60.0° | 180.0° |
| C03 | C02 | H4 | H5 | 118.9° | 120.0° |
| C02 | C03 | C04 | H6 | 0.7° | 0.1° |
| C02 | N01 | H1 | H2 | 120.0° | 123.9° |
| N01 | C02 | H4 | H5 | 118.9° | 120.0° |
| H1 | N01 | C02 | H4 | 59.7° | 176.1° |
| H1 | N01 | C02 | H5 | 59.6° | 63.9° |
| H2 | N01 | C02 | H4 | 179.7° | 59.9° |
| H2 | N01 | C02 | H5 | 60.3° | 60.0° |
| H7 | C07 | C08 | H9 | 96.6° | 27.2° |
| H7 | C07 | C08 | H10 | 24.9° | 96.6° |
| H8 | C07 | C08 | H9 | 24.6° | 149.5° |
| H8 | C07 | C08 | H10 | 146.2° | 25.7° |
| H9 | C08 | C09 | H11 | 24.6° | 149.6° |
| H9 | C08 | C09 | H12 | 96.8° | 27.3° |
| H10 | C08 | C09 | H11 | 146.1° | 25.8° |
| H10 | C08 | C09 | H12 | 24.7° | 96.5° |
