A1IDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C9 | sing | 1.75Å | 1.72Å | Aromatic |
| C8 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.40Å | |
| C5 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.35Å | |
| C16 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| C16 | C10 | sing | 1.46Å | 1.48Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N1 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C4 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | N | sing | 1.47Å | 1.45Å | |
| N | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 118.5° | 118.8° |
| C7 | C6 | C5 | 118.3° | 119.1° |
| C6 | C7 | H1 | 120.8° | 120.6° |
| C7 | C6 | H4 | 120.8° | 120.5° |
| C7 | C8 | S | 128.0° | 130.4° |
| C7 | C8 | C16 | 119.7° | 119.5° |
| C8 | C7 | H1 | 120.7° | 120.6° |
| C6 | C5 | N2 | 120.7° | 119.5° |
| C6 | C5 | N4 | 123.5° | 121.0° |
| C5 | C6 | H4 | 120.8° | 120.4° |
| C8 | S | C9 | 91.2° | 92.4° |
| S | C8 | C16 | 112.4° | 110.1° |
| S | C9 | C10 | 114.3° | 111.2° |
| S | C9 | H3 | 122.8° | 124.4° |
| C8 | C16 | N4 | 122.1° | 119.4° |
| C8 | C16 | C10 | 111.0° | 111.9° |
| N2 | C5 | N4 | 115.8° | 119.5° |
| C5 | N2 | C4 | 130.1° | 120.0° |
| C5 | N2 | H2 | 114.9° | 120.0° |
| C5 | N4 | C16 | 117.8° | 122.2° |
| N2 | C4 | N1 | 124.0° | 126.0° |
| N2 | C4 | C1 | 124.9° | 126.0° |
| C4 | N2 | H2 | 114.9° | 120.0° |
| N4 | C16 | C10 | 126.8° | 128.7° |
| C16 | C10 | C9 | 111.1° | 114.4° |
| C16 | C10 | C11 | 127.9° | 122.8° |
| C9 | C10 | C11 | 121.1° | 122.8° |
| C10 | C9 | H3 | 122.9° | 124.3° |
| C4 | N1 | N | 105.2° | 108.2° |
| N1 | C4 | C1 | 110.9° | 108.0° |
| N1 | N | C3 | 119.2° | 126.0° |
| N1 | N | C2 | 113.3° | 108.0° |
| C10 | C11 | C12 | 120.8° | 120.9° |
| C10 | C11 | C15 | 121.3° | 120.9° |
| C4 | C1 | C2 | 104.5° | 107.9° |
| C4 | C1 | C | 130.2° | 126.0° |
| C3 | N | C2 | 127.4° | 126.0° |
| N | C3 | H5 | 109.5° | 109.5° |
| N | C3 | H6 | 109.4° | 109.5° |
| N | C3 | H7 | 109.5° | 109.4° |
| N | C2 | C1 | 105.9° | 107.9° |
| N | C2 | H8 | 127.0° | 126.1° |
| C12 | C11 | C15 | 118.0° | 118.2° |
| C11 | C12 | C13 | 119.0° | 119.0° |
| C11 | C12 | H15 | 120.5° | 120.5° |
| C11 | C15 | C14 | 118.7° | 119.0° |
| C11 | C15 | H12 | 120.6° | 120.5° |
| C2 | C1 | C | 125.1° | 126.1° |
| C1 | C2 | H8 | 127.0° | 126.1° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C12 | C13 | N3 | 123.6° | 120.9° |
| C12 | C13 | H14 | 118.2° | 119.5° |
| C13 | C12 | H15 | 120.5° | 120.5° |
| C15 | C14 | N3 | 124.1° | 120.8° |
| C14 | C15 | H12 | 120.7° | 120.4° |
| C15 | C14 | H13 | 117.9° | 119.6° |
| C13 | N3 | C14 | 116.6° | 122.1° |
| N3 | C13 | H14 | 118.2° | 119.6° |
| N3 | C14 | H13 | 117.9° | 119.6° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H1 | 180.0° | 179.7° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | S | 178.5° | 179.9° |
| C6 | C7 | C8 | C16 | 1.1° | 0.0° |
| C7 | C6 | C5 | N2 | 179.0° | 180.0° |
| C7 | C6 | C5 | N4 | 0.6° | 0.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C8 | S | C16 | 179.6° | 179.9° |
| C7 | C8 | S | C9 | 179.9° | 179.9° |
| C7 | C8 | C16 | N4 | 1.8° | 0.0° |
| C7 | C8 | C16 | C10 | 179.1° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C6 | C5 | N2 | N4 | 178.5° | 179.9° |
| C6 | C5 | N2 | C4 | 175.3° | 175.4° |
| C6 | C5 | N4 | C16 | 0.0° | 0.1° |
| C5 | C6 | C7 | H1 | 180.0° | 179.7° |
| C6 | C5 | N2 | H2 | 4.7° | 4.7° |
| S | C8 | C16 | N4 | 177.8° | 180.0° |
| S | C8 | C16 | C10 | 1.2° | 0.0° |
| C8 | S | C9 | C10 | 0.8° | 0.0° |
| S | C8 | C7 | H1 | 1.5° | 0.3° |
| C8 | S | C9 | H3 | 179.2° | 180.0° |
| C9 | S | C8 | C16 | 0.3° | 0.0° |
| S | C9 | C10 | C16 | 1.6° | 0.0° |
| S | C9 | C10 | H3 | 180.0° | 179.9° |
| S | C9 | C10 | C11 | 178.1° | 180.0° |
| C8 | C16 | N4 | C5 | 1.2° | 0.1° |
| C8 | C16 | N4 | C10 | 178.9° | 180.0° |
| C8 | C16 | C10 | C9 | 1.8° | 0.0° |
| C8 | C16 | C10 | C11 | 177.8° | 180.0° |
| C16 | C8 | C7 | H1 | 178.9° | 179.7° |
| C5 | N2 | C4 | H2 | 180.0° | 179.9° |
| N2 | C5 | N4 | C16 | 178.4° | 180.0° |
| C5 | N2 | C4 | N1 | 123.6° | 5.4° |
| C5 | N2 | C4 | C1 | 51.1° | 174.6° |
| N2 | C5 | C6 | H4 | 1.1° | 0.0° |
| N4 | C5 | N2 | C4 | 6.2° | 4.5° |
| C5 | N4 | C16 | C10 | 179.9° | 179.9° |
| N4 | C5 | N2 | H2 | 173.8° | 175.4° |
| N4 | C5 | C6 | H4 | 179.4° | 180.0° |
| N2 | C4 | N1 | C1 | 175.4° | 180.0° |
| N2 | C4 | N1 | N | 174.4° | 180.0° |
| N2 | C4 | C1 | C2 | 173.2° | 180.0° |
| N2 | C4 | C1 | C | 11.4° | 0.0° |
| N4 | C16 | C10 | C9 | 177.2° | 180.0° |
| N4 | C16 | C10 | C11 | 3.1° | 0.0° |
| C16 | C10 | C9 | C11 | 179.6° | 180.0° |
| C16 | C10 | C11 | C12 | 178.7° | 130.0° |
| C16 | C10 | C11 | C15 | 1.8° | 49.9° |
| C16 | C10 | C9 | H3 | 178.4° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 50.0° |
| C9 | C10 | C11 | C15 | 178.6° | 130.1° |
| C4 | N1 | N | C3 | 175.9° | 180.0° |
| C4 | N1 | N | C2 | 0.6° | 0.0° |
| N1 | C4 | C1 | C2 | 2.1° | 0.0° |
| N1 | C4 | C1 | C | 173.3° | 180.0° |
| N1 | C4 | N2 | H2 | 56.4° | 174.6° |
| N | N1 | C4 | C1 | 1.0° | 0.0° |
| N1 | N | C3 | C2 | 176.0° | 180.0° |
| N1 | N | C2 | C1 | 1.9° | 0.0° |
| N1 | N | C3 | H5 | 0.0° | 90.0° |
| N1 | N | C3 | H6 | 120.0° | 150.1° |
| N1 | N | C3 | H7 | 120.0° | 30.0° |
| N1 | N | C2 | H8 | 178.1° | 179.9° |
| C10 | C11 | C12 | C15 | 179.5° | 179.9° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C10 | C11 | C15 | C14 | 179.0° | 180.0° |
| C11 | C10 | C9 | H3 | 1.9° | 0.0° |
| C10 | C11 | C15 | H12 | 1.0° | 0.0° |
| C10 | C11 | C12 | H15 | 0.7° | 0.0° |
| C4 | C1 | C2 | N | 2.3° | 0.0° |
| C4 | C1 | C2 | C | 175.7° | 180.0° |
| C1 | C4 | N2 | H2 | 128.9° | 5.5° |
| C4 | C1 | C2 | H8 | 177.8° | 180.0° |
| C4 | C1 | C | H9 | 87.0° | 90.0° |
| C4 | C1 | C | H10 | 153.0° | 30.0° |
| C4 | C1 | C | H11 | 33.0° | 150.0° |
| C3 | N | C2 | C1 | 174.3° | 180.0° |
| N | C3 | H5 | H6 | 120.0° | 120.0° |
| N | C3 | H5 | H7 | 120.0° | 120.0° |
| N | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | N | C2 | H8 | 5.7° | 0.0° |
| N | C2 | C1 | H8 | 180.0° | 180.0° |
| N | C2 | C1 | C | 173.4° | 180.0° |
| C2 | N | C3 | H5 | 176.0° | 90.0° |
| C2 | N | C3 | H6 | 64.0° | 30.0° |
| C2 | N | C3 | H7 | 56.0° | 150.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C12 | C11 | C15 | C14 | 1.6° | 0.0° |
| C11 | C12 | C13 | N3 | 0.5° | 0.0° |
| C12 | C11 | C15 | H12 | 178.4° | 179.9° |
| C11 | C12 | C13 | H14 | 179.5° | 180.0° |
| C15 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C15 | C14 | H12 | 180.0° | 180.0° |
| C11 | C15 | C14 | N3 | 0.4° | 0.0° |
| C11 | C15 | C14 | H13 | 179.6° | 180.0° |
| C15 | C11 | C12 | H15 | 178.8° | 179.9° |
| C2 | C1 | C | H9 | 87.5° | 90.0° |
| C2 | C1 | C | H10 | 32.5° | 150.0° |
| C2 | C1 | C | H11 | 152.5° | 30.0° |
| C | C1 | C2 | H8 | 6.6° | 0.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C12 | C13 | N3 | H14 | 180.0° | 180.0° |
| C12 | C13 | N3 | C14 | 1.7° | 0.1° |
| C15 | C14 | N3 | C13 | 1.3° | 0.1° |
| C15 | C14 | N3 | H13 | 180.0° | 180.0° |
| C13 | N3 | C14 | H13 | 178.7° | 180.0° |
| N3 | C13 | C12 | H15 | 179.5° | 180.0° |
| N3 | C14 | C15 | H12 | 179.6° | 180.0° |
| C14 | N3 | C13 | H14 | 178.3° | 180.0° |
| H1 | C7 | C6 | H4 | 0.0° | 0.3° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C15 | C14 | H13 | 0.4° | 0.0° |
| H14 | C13 | C12 | H15 | 0.5° | 0.0° |
