A1IBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL14 | C13 | sing | 1.74Å | 1.74Å | |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.48Å | 1.50Å | |
| C9 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.33Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL14 | C13 | C15 | 119.2° | 119.9° |
| CL14 | C13 | C12 | 118.9° | 119.9° |
| C15 | C13 | C12 | 121.9° | 120.1° |
| C13 | C15 | C16 | 118.7° | 120.3° |
| C13 | C15 | H2 | 120.7° | 119.9° |
| C13 | C12 | C11 | 119.2° | 119.8° |
| C13 | C12 | H1 | 120.4° | 120.1° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C16 | C15 | H2 | 120.6° | 119.8° |
| C15 | C16 | H3 | 119.8° | 119.9° |
| C12 | C11 | C17 | 119.4° | 119.7° |
| C12 | C11 | C2 | 120.7° | 120.1° |
| C11 | C12 | H1 | 120.4° | 120.1° |
| C16 | C17 | C11 | 120.3° | 119.9° |
| C17 | C16 | H3 | 119.7° | 120.0° |
| C16 | C17 | H4 | 119.9° | 120.1° |
| C17 | C11 | C2 | 119.8° | 120.2° |
| C11 | C17 | H4 | 119.8° | 120.0° |
| C11 | C2 | N3 | 116.7° | 120.0° |
| C11 | C2 | O1 | 121.0° | 120.0° |
| N10 | C9 | C8 | 123.7° | 120.8° |
| C9 | N10 | C5 | 117.6° | 121.8° |
| N10 | C9 | H10 | 118.1° | 119.7° |
| C9 | C8 | C7 | 118.0° | 119.1° |
| C9 | C8 | H9 | 121.0° | 120.5° |
| C8 | C9 | H10 | 118.2° | 119.5° |
| N10 | C5 | C4 | 115.8° | 119.7° |
| N10 | C5 | C6 | 122.5° | 120.7° |
| C2 | N3 | C4 | 121.6° | 120.0° |
| N3 | C2 | O1 | 122.3° | 120.1° |
| C2 | N3 | H11 | 119.2° | 120.1° |
| N3 | C4 | C5 | 113.3° | 109.5° |
| N3 | C4 | H5 | 108.5° | 109.5° |
| N3 | C4 | H6 | 108.5° | 109.5° |
| C4 | N3 | H11 | 119.2° | 120.0° |
| C8 | C7 | C6 | 119.6° | 118.4° |
| C8 | C7 | H8 | 120.2° | 120.8° |
| C7 | C8 | H9 | 121.0° | 120.4° |
| C4 | C5 | C6 | 121.6° | 119.7° |
| C5 | C4 | H5 | 108.5° | 109.5° |
| C5 | C4 | H6 | 108.5° | 109.5° |
| C5 | C6 | C7 | 118.5° | 119.2° |
| C5 | C6 | H7 | 120.7° | 120.3° |
| C7 | C6 | H7 | 120.7° | 120.5° |
| C6 | C7 | H8 | 120.2° | 120.7° |
| H5 | C4 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL14 | C13 | C15 | C12 | 178.4° | 180.0° |
| CL14 | C13 | C15 | C16 | 178.4° | 180.0° |
| CL14 | C13 | C12 | C11 | 178.4° | 180.0° |
| CL14 | C13 | C12 | H1 | 1.6° | 0.0° |
| CL14 | C13 | C15 | H2 | 1.6° | 0.0° |
| C13 | C15 | C16 | H2 | 180.0° | 180.0° |
| C15 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C13 | C12 | H1 | 179.9° | 179.9° |
| C13 | C15 | C16 | H3 | 180.0° | 180.0° |
| C12 | C13 | C15 | C16 | 0.0° | 0.0° |
| C13 | C12 | C11 | H1 | 180.0° | 179.9° |
| C13 | C12 | C11 | C17 | 0.0° | 0.0° |
| C13 | C12 | C11 | C2 | 179.2° | 179.8° |
| C12 | C13 | C15 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C15 | C16 | C17 | C11 | 0.0° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 179.7° |
| C12 | C11 | C17 | C16 | 0.0° | 0.0° |
| C12 | C11 | C17 | C2 | 179.2° | 179.7° |
| C12 | C11 | C2 | N3 | 21.1° | 0.3° |
| C12 | C11 | C2 | O1 | 156.3° | 179.7° |
| C12 | C11 | C17 | H4 | 179.9° | 179.7° |
| C16 | C17 | C11 | H4 | 180.0° | 179.7° |
| C16 | C17 | C11 | C2 | 179.2° | 179.7° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C17 | C11 | C2 | N3 | 158.1° | 180.0° |
| C17 | C11 | C2 | O1 | 24.5° | 0.0° |
| C17 | C11 | C12 | H1 | 180.0° | 179.9° |
| C11 | C17 | C16 | H3 | 180.0° | 180.0° |
| C11 | C2 | N3 | O1 | 177.4° | 180.0° |
| C11 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | C11 | C12 | H1 | 0.8° | 0.3° |
| C2 | C11 | C17 | H4 | 0.8° | 0.0° |
| C11 | C2 | N3 | H11 | 0.2° | 0.1° |
| N10 | C9 | C8 | H10 | 180.0° | 179.4° |
| N10 | C9 | C8 | C7 | 0.1° | 0.3° |
| C9 | N10 | C5 | C4 | 177.8° | 179.7° |
| C9 | N10 | C5 | C6 | 0.1° | 0.6° |
| N10 | C9 | C8 | H9 | 179.9° | 179.7° |
| C8 | C9 | N10 | C5 | 0.1° | 0.6° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H8 | 179.9° | 180.0° |
| N10 | C5 | C4 | N3 | 57.0° | 85.3° |
| N10 | C5 | C4 | C6 | 177.9° | 179.7° |
| N10 | C5 | C6 | C7 | 0.1° | 0.3° |
| N10 | C5 | C4 | H5 | 63.5° | 34.7° |
| N10 | C5 | C4 | H6 | 177.6° | 154.7° |
| N10 | C5 | C6 | H7 | 179.9° | 179.7° |
| C5 | N10 | C9 | H10 | 179.9° | 179.9° |
| C2 | N3 | C4 | H11 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 99.1° | 180.0° |
| C2 | N3 | C4 | H5 | 140.3° | 60.0° |
| C2 | N3 | C4 | H6 | 21.5° | 60.0° |
| C4 | N3 | C2 | O1 | 2.8° | 0.0° |
| N3 | C4 | C5 | H5 | 120.6° | 120.0° |
| N3 | C4 | C5 | H6 | 120.6° | 120.0° |
| N3 | C4 | C5 | C6 | 125.1° | 95.0° |
| N3 | C4 | H5 | H6 | 118.2° | 120.0° |
| O1 | C2 | N3 | H11 | 177.2° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H10 | 179.9° | 179.7° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C5 | C4 | H5 | H6 | 118.3° | 120.0° |
| C4 | C5 | C6 | H7 | 2.4° | 0.0° |
| C5 | C4 | N3 | H11 | 80.9° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 114.3° | 145.0° |
| C6 | C5 | C4 | H6 | 4.5° | 25.0° |
| C5 | C6 | C7 | H8 | 179.8° | 180.0° |
| C6 | C7 | C8 | H9 | 179.9° | 180.0° |
| H2 | C15 | C16 | H3 | 0.0° | 0.0° |
| H3 | C16 | C17 | H4 | 0.0° | 0.3° |
| H5 | C4 | N3 | H11 | 39.7° | 120.0° |
| H6 | C4 | N3 | H11 | 158.5° | 120.0° |
| H7 | C6 | C7 | H8 | 0.2° | 0.0° |
| H8 | C7 | C8 | H9 | 0.1° | 0.0° |
| H9 | C8 | C9 | H10 | 0.1° | 0.3° |
