A1I3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| O07 | C06 | doub | 1.21Å | 1.18Å | |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | N05 | sing | 1.40Å | 1.45Å | |
| C06 | N05 | sing | 1.34Å | 1.51Å | |
| C06 | C02 | sing | 1.51Å | 1.46Å | |
| N05 | C04 | sing | 1.47Å | 1.44Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C02 | C03 | sing | 1.55Å | 1.52Å | |
| C04 | C03 | sing | 1.54Å | 1.55Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| N01 | H3 | sing | 1.01Å | 1.00Å | |
| N01 | H4 | sing | 1.01Å | 1.00Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.2° |
| C12 | C11 | H12 | 120.0° | 119.9° |
| C11 | C12 | H13 | 120.1° | 120.0° |
| C12 | C13 | C08 | 120.2° | 119.9° |
| C12 | C13 | H2 | 119.9° | 120.0° |
| C13 | C12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C09 | 120.3° | 120.0° |
| C11 | C10 | H1 | 119.8° | 120.1° |
| C10 | C11 | H12 | 120.1° | 119.9° |
| C13 | C08 | C09 | 119.9° | 119.9° |
| C13 | C08 | N05 | 120.1° | 120.0° |
| C08 | C13 | H2 | 119.9° | 120.1° |
| C10 | C09 | C08 | 119.8° | 119.9° |
| C09 | C10 | H1 | 119.8° | 119.9° |
| C10 | C09 | H11 | 120.1° | 120.1° |
| O07 | C06 | N05 | 126.0° | 125.0° |
| O07 | C06 | C02 | 125.8° | 124.9° |
| C09 | C08 | N05 | 120.0° | 120.1° |
| C08 | C09 | H11 | 120.1° | 120.0° |
| C08 | N05 | C06 | 125.5° | 124.3° |
| C08 | N05 | C04 | 126.5° | 124.4° |
| N05 | C06 | C02 | 108.2° | 110.1° |
| C06 | N05 | C04 | 108.0° | 111.3° |
| C06 | C02 | N01 | 109.6° | 110.5° |
| C06 | C02 | C03 | 104.3° | 104.2° |
| C06 | C02 | H6 | 110.5° | 110.5° |
| N05 | C04 | C03 | 104.4° | 105.5° |
| N05 | C04 | H9 | 110.7° | 110.2° |
| N05 | C04 | H10 | 110.7° | 110.3° |
| N01 | C02 | C03 | 111.9° | 110.5° |
| C02 | N01 | H3 | 109.5° | 111.0° |
| C02 | N01 | H4 | 109.4° | 111.0° |
| N01 | C02 | H6 | 110.7° | 110.5° |
| C02 | C03 | C04 | 103.5° | 101.8° |
| C03 | C02 | H6 | 109.7° | 110.5° |
| C02 | C03 | H7 | 111.0° | 111.0° |
| C02 | C03 | H8 | 110.9° | 111.0° |
| C04 | C03 | H7 | 110.9° | 111.0° |
| C04 | C03 | H8 | 111.0° | 111.0° |
| C03 | C04 | H9 | 110.8° | 110.3° |
| C03 | C04 | H10 | 110.8° | 110.3° |
| H3 | N01 | H4 | 109.5° | 111.0° |
| H7 | C03 | H8 | 109.5° | 110.8° |
| H9 | C04 | H10 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C08 | 0.2° | 0.3° |
| C12 | C11 | C10 | C09 | 0.5° | 0.0° |
| C12 | C11 | C10 | H1 | 179.5° | 179.8° |
| C11 | C12 | C13 | H2 | 179.8° | 179.7° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C13 | C08 | H2 | 180.0° | 179.4° |
| C12 | C13 | C08 | C09 | 0.5° | 0.6° |
| C12 | C13 | C08 | N05 | 180.0° | 179.4° |
| C13 | C12 | C11 | H12 | 179.7° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C08 | 0.1° | 0.2° |
| C11 | C10 | C09 | H11 | 179.9° | 179.7° |
| C10 | C11 | C12 | H13 | 179.7° | 179.9° |
| C13 | C08 | C09 | C10 | 0.4° | 0.6° |
| C13 | C08 | C09 | N05 | 179.4° | 180.0° |
| C13 | C08 | N05 | C06 | 19.8° | 174.3° |
| C13 | C08 | N05 | C04 | 160.0° | 5.7° |
| C13 | C08 | C09 | H11 | 179.6° | 179.4° |
| C08 | C13 | C12 | H13 | 179.8° | 179.8° |
| C10 | C09 | C08 | H11 | 180.0° | 180.0° |
| C10 | C09 | C08 | N05 | 179.8° | 179.5° |
| C09 | C10 | C11 | H12 | 179.5° | 180.0° |
| O07 | C06 | N05 | C08 | 0.4° | 0.5° |
| O07 | C06 | N05 | C02 | 179.5° | 179.9° |
| O07 | C06 | N05 | C04 | 179.5° | 179.5° |
| O07 | C06 | C02 | N01 | 38.7° | 77.5° |
| O07 | C06 | C02 | C03 | 158.6° | 163.8° |
| O07 | C06 | C02 | H6 | 83.6° | 45.1° |
| C09 | C08 | N05 | C06 | 159.6° | 5.7° |
| C09 | C08 | N05 | C04 | 20.6° | 174.3° |
| C08 | C09 | C10 | H1 | 179.9° | 179.9° |
| C09 | C08 | C13 | H2 | 179.5° | 180.0° |
| C08 | N05 | C06 | C04 | 179.8° | 180.0° |
| C08 | N05 | C06 | C02 | 179.9° | 179.6° |
| C08 | N05 | C04 | C03 | 159.5° | 163.0° |
| N05 | C08 | C13 | H2 | 0.0° | 0.0° |
| C08 | N05 | C04 | H9 | 40.3° | 43.9° |
| C08 | N05 | C04 | H10 | 81.3° | 78.0° |
| N05 | C08 | C09 | H11 | 0.2° | 0.6° |
| N05 | C06 | C02 | N01 | 140.8° | 102.4° |
| N05 | C06 | C02 | C03 | 20.9° | 16.3° |
| C06 | N05 | C04 | C03 | 20.3° | 17.0° |
| N05 | C06 | C02 | H6 | 96.9° | 135.0° |
| C06 | N05 | C04 | H9 | 139.5° | 136.1° |
| C06 | N05 | C04 | H10 | 98.9° | 102.0° |
| C02 | C06 | N05 | C04 | 0.1° | 0.4° |
| C06 | C02 | N01 | C03 | 115.2° | 114.8° |
| C06 | C02 | N01 | H6 | 122.1° | 122.7° |
| C06 | C02 | C03 | H6 | 118.3° | 118.7° |
| C06 | C02 | C03 | C04 | 32.6° | 24.9° |
| C06 | C02 | N01 | H3 | 180.0° | 65.2° |
| C06 | C02 | N01 | H4 | 60.0° | 58.7° |
| C06 | C02 | C03 | H7 | 151.6° | 93.3° |
| C06 | C02 | C03 | H8 | 86.5° | 143.0° |
| N05 | C04 | C03 | C02 | 32.8° | 25.5° |
| N05 | C04 | C03 | H9 | 119.2° | 119.0° |
| N05 | C04 | C03 | H10 | 119.2° | 119.1° |
| N05 | C04 | C03 | H7 | 151.8° | 92.7° |
| N05 | C04 | C03 | H8 | 86.2° | 143.6° |
| N05 | C04 | H9 | H10 | 122.3° | 121.9° |
| N01 | C02 | C03 | H6 | 123.3° | 122.6° |
| N01 | C02 | C03 | C04 | 151.0° | 93.8° |
| C02 | N01 | H3 | H4 | 120.0° | 124.0° |
| N01 | C02 | C03 | H7 | 90.0° | 148.0° |
| N01 | C02 | C03 | H8 | 31.9° | 24.3° |
| C02 | C03 | C04 | H7 | 119.0° | 118.2° |
| C02 | C03 | C04 | H8 | 119.0° | 118.1° |
| C03 | C02 | N01 | H3 | 64.9° | 180.0° |
| C03 | C02 | N01 | H4 | 175.1° | 56.0° |
| C02 | C03 | H7 | H8 | 122.8° | 123.8° |
| C02 | C03 | C04 | H9 | 152.0° | 144.4° |
| C02 | C03 | C04 | H10 | 86.4° | 93.6° |
| C04 | C03 | C02 | H6 | 85.7° | 143.6° |
| C04 | C03 | H7 | H8 | 122.8° | 123.8° |
| C03 | C04 | H9 | H10 | 122.4° | 122.0° |
| H1 | C10 | C09 | H11 | 0.2° | 0.1° |
| H1 | C10 | C11 | H12 | 0.5° | 0.2° |
| H2 | C13 | C12 | H13 | 0.2° | 0.4° |
| H3 | N01 | C02 | H6 | 57.9° | 57.4° |
| H4 | N01 | C02 | H6 | 62.1° | 178.6° |
| H6 | C02 | C03 | H7 | 33.3° | 25.4° |
| H6 | C02 | C03 | H8 | 155.2° | 98.3° |
| H7 | C03 | C04 | H9 | 89.0° | 26.3° |
| H7 | C03 | C04 | H10 | 32.6° | 148.2° |
| H8 | C03 | C04 | H9 | 32.9° | 97.5° |
| H8 | C03 | C04 | H10 | 154.6° | 24.5° |
| H12 | C11 | C12 | H13 | 0.3° | 0.1° |
