A1I8D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.40Å | Aromatic |
| N5 | C6 | doub | 1.31Å | 1.30Å | Aromatic |
| C6 | S7 | sing | 1.77Å | 1.74Å | Aromatic |
| S7 | C8 | sing | 1.77Å | 1.73Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N16 | sing | 1.38Å | 1.43Å | Aromatic |
| N16 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N16 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 109.3° | 109.5° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2B | 109.5° | 109.4° |
| O1 | C2 | H2A | 109.5° | 109.5° |
| C2 | C3 | N4 | 123.5° | 126.1° |
| C2 | C3 | N16 | 126.6° | 126.2° |
| C3 | C2 | H2B | 109.5° | 109.5° |
| C3 | C2 | H2A | 109.5° | 109.4° |
| C3 | N4 | N5 | 107.8° | 110.1° |
| N4 | C3 | N16 | 109.8° | 107.7° |
| N4 | N5 | C6 | 107.6° | 109.5° |
| N5 | C6 | S7 | 139.0° | 145.6° |
| N5 | C6 | N16 | 110.7° | 108.3° |
| C6 | S7 | C8 | 91.0° | 94.6° |
| S7 | C6 | N16 | 110.1° | 106.1° |
| S7 | C8 | C9 | 113.8° | 105.6° |
| S7 | C8 | H8 | 123.1° | 127.2° |
| C8 | C9 | C10 | 123.4° | 120.9° |
| C8 | C9 | N16 | 111.2° | 118.1° |
| C9 | C8 | H8 | 123.1° | 127.2° |
| C9 | C10 | C11 | 119.4° | 120.1° |
| C10 | C9 | N16 | 125.3° | 121.0° |
| C9 | C10 | C15 | 121.9° | 120.1° |
| C10 | C11 | C12 | 120.5° | 119.8° |
| C11 | C10 | C15 | 118.6° | 119.7° |
| C10 | C11 | H11 | 119.8° | 120.1° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.3° |
| C12 | C13 | H13 | 120.1° | 119.8° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.2° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C13 | C14 | H14 | 119.8° | 119.9° |
| C14 | C15 | C10 | 120.5° | 119.8° |
| C14 | C15 | H15 | 119.7° | 120.1° |
| C15 | C14 | H14 | 119.8° | 119.9° |
| C9 | N16 | C3 | 141.9° | 139.9° |
| C9 | N16 | C6 | 113.8° | 115.6° |
| C3 | N16 | C6 | 104.1° | 104.5° |
| C10 | C15 | H15 | 119.8° | 120.1° |
| H2B | C2 | H2A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H2B | 120.0° | 120.0° |
| O1 | C2 | C3 | H2A | 120.0° | 120.0° |
| O1 | C2 | C3 | N4 | 121.1° | 90.0° |
| O1 | C2 | C3 | N16 | 56.2° | 89.2° |
| O1 | C2 | H2B | H2A | 120.1° | 120.0° |
| C2 | C3 | N4 | N16 | 177.7° | 179.4° |
| C2 | C3 | N4 | N5 | 177.2° | 180.0° |
| C2 | C3 | N16 | C9 | 6.8° | 0.6° |
| C2 | C3 | N16 | C6 | 177.5° | 179.8° |
| C3 | C2 | O1 | H1 | 180.0° | 180.0° |
| C3 | C2 | H2B | H2A | 120.1° | 120.0° |
| C3 | N4 | N5 | C6 | 0.8° | 0.6° |
| N4 | C3 | N16 | C9 | 175.6° | 179.9° |
| N4 | C3 | N16 | C6 | 0.1° | 0.4° |
| N4 | C3 | C2 | H2B | 118.9° | 30.0° |
| N4 | C3 | C2 | H2A | 1.2° | 150.0° |
| N4 | N5 | C6 | S7 | 174.0° | 179.9° |
| N5 | N4 | C3 | N16 | 0.5° | 0.6° |
| N4 | N5 | C6 | N16 | 0.7° | 0.3° |
| N5 | C6 | S7 | N16 | 174.7° | 179.6° |
| N5 | C6 | S7 | C8 | 175.7° | 180.0° |
| N5 | C6 | N16 | C9 | 177.5° | 179.8° |
| N5 | C6 | N16 | C3 | 0.4° | 0.1° |
| C6 | S7 | C8 | C9 | 0.6° | 0.5° |
| S7 | C6 | N16 | C9 | 1.2° | 0.0° |
| S7 | C6 | N16 | C3 | 175.9° | 179.7° |
| C6 | S7 | C8 | H8 | 179.4° | 180.0° |
| S7 | C8 | C9 | H8 | 180.0° | 179.4° |
| S7 | C8 | C9 | C10 | 177.5° | 179.4° |
| S7 | C8 | C9 | N16 | 0.1° | 0.6° |
| C8 | S7 | C6 | N16 | 1.0° | 0.3° |
| C8 | C9 | C10 | N16 | 177.1° | 180.0° |
| C8 | C9 | C10 | C11 | 50.4° | 65.0° |
| C8 | C9 | N16 | C3 | 174.7° | 180.0° |
| C8 | C9 | N16 | C6 | 0.8° | 0.4° |
| C8 | C9 | C10 | C15 | 124.8° | 115.3° |
| C9 | C10 | C11 | C15 | 175.4° | 179.7° |
| C9 | C10 | C11 | C12 | 175.3° | 179.7° |
| C9 | C10 | C15 | C14 | 175.1° | 179.7° |
| C10 | C9 | N16 | C3 | 7.9° | 0.0° |
| C10 | C9 | N16 | C6 | 176.6° | 179.6° |
| C10 | C9 | C8 | H8 | 2.5° | 0.1° |
| C9 | C10 | C15 | H15 | 4.9° | 0.3° |
| C9 | C10 | C11 | H11 | 4.7° | 0.4° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C15 | C14 | 0.2° | 0.1° |
| C11 | C10 | C9 | N16 | 126.6° | 115.0° |
| C11 | C10 | C15 | H15 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C10 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 179.9° |
| C14 | C15 | C10 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C9 | N16 | C3 | C6 | 175.7° | 179.6° |
| N16 | C9 | C10 | C15 | 58.2° | 64.7° |
| N16 | C9 | C8 | H8 | 179.9° | 179.9° |
| N16 | C3 | C2 | H2B | 63.8° | 150.8° |
| N16 | C3 | C2 | H2A | 176.2° | 30.8° |
| C15 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| H13 | C13 | C12 | H12 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| H15 | C15 | C14 | H14 | 0.0° | 0.0° |
| H1 | O1 | C2 | H2B | 60.0° | 60.0° |
| H1 | O1 | C2 | H2A | 60.1° | 60.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
