A1EMF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| N3 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.74Å | |
| S1 | C9 | sing | 1.81Å | 1.81Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | doub | 1.31Å | 1.30Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.3° | 120.2° |
| C2 | C3 | C4 | 119.9° | 120.3° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | H3 | 120.0° | 119.9° |
| C2 | C1 | C6 | 120.1° | 119.8° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C4 | C3 | H3 | 120.0° | 119.8° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C1 | C6 | C5 | 119.5° | 119.7° |
| C1 | C6 | C7 | 120.0° | 120.1° |
| C6 | C1 | H1 | 119.9° | 120.1° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.2° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C6 | C7 | N3 | 125.6° | 126.5° |
| C6 | C7 | N1 | 125.3° | 126.4° |
| C7 | N3 | N2 | 107.1° | 109.9° |
| N3 | C7 | N1 | 109.1° | 107.1° |
| N3 | N2 | C8 | 107.3° | 110.1° |
| C7 | N1 | C8 | 107.2° | 105.6° |
| C7 | N1 | H11 | 126.4° | 127.1° |
| N2 | C8 | N1 | 109.4° | 107.3° |
| N2 | C8 | S1 | 126.6° | 126.4° |
| N1 | C8 | S1 | 124.0° | 126.3° |
| C8 | N1 | H11 | 126.4° | 127.2° |
| C8 | S1 | C9 | 114.1° | 100.0° |
| S1 | C9 | C10 | 112.9° | 109.4° |
| S1 | C9 | H9 | 108.6° | 109.5° |
| S1 | C9 | H10 | 108.6° | 109.5° |
| C9 | C10 | C11 | 125.4° | 120.0° |
| C9 | C10 | H6 | 117.3° | 120.0° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C10 | C9 | H10 | 108.6° | 109.5° |
| C11 | C10 | H6 | 117.3° | 120.0° |
| C10 | C11 | H7 | 120.0° | 120.0° |
| C10 | C11 | H8 | 120.0° | 120.0° |
| H7 | C11 | H8 | 120.0° | 120.0° |
| H9 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.3° | 179.9° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C1 | C6 | C5 | C4 | 1.5° | 0.0° |
| C1 | C6 | C5 | C7 | 179.1° | 179.7° |
| C1 | C6 | C7 | N3 | 10.6° | 0.3° |
| C1 | C6 | C7 | N1 | 172.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | H5 | 178.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.4° | 179.8° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C5 | C6 | C7 | N3 | 170.3° | 179.4° |
| C5 | C6 | C7 | N1 | 6.7° | 0.3° |
| C5 | C6 | C1 | H1 | 179.3° | 179.7° |
| C6 | C5 | C4 | H4 | 178.8° | 179.9° |
| C6 | C7 | N3 | N1 | 177.4° | 179.7° |
| C6 | C7 | N3 | N2 | 178.4° | 180.0° |
| C6 | C7 | N1 | C8 | 177.4° | 180.0° |
| C7 | C6 | C1 | H1 | 0.2° | 0.0° |
| C7 | C6 | C5 | H5 | 0.6° | 0.3° |
| C6 | C7 | N1 | H11 | 2.5° | 0.0° |
| C7 | N3 | N2 | C8 | 1.7° | 0.2° |
| N3 | C7 | N1 | C8 | 0.1° | 0.3° |
| N3 | C7 | N1 | H11 | 179.9° | 179.7° |
| N2 | N3 | C7 | N1 | 1.1° | 0.3° |
| N3 | N2 | C8 | N1 | 1.7° | 0.1° |
| N3 | N2 | C8 | S1 | 179.2° | 179.9° |
| C7 | N1 | C8 | N2 | 1.0° | 0.1° |
| C7 | N1 | C8 | H11 | 180.0° | 180.0° |
| C7 | N1 | C8 | S1 | 178.6° | 179.9° |
| N2 | C8 | N1 | S1 | 177.6° | 179.9° |
| N2 | C8 | S1 | C9 | 18.5° | 0.1° |
| N2 | C8 | N1 | H11 | 179.0° | 179.9° |
| N1 | C8 | S1 | C9 | 164.3° | 180.0° |
| C8 | S1 | C9 | C10 | 139.2° | 180.0° |
| C8 | S1 | C9 | H9 | 100.3° | 60.0° |
| C8 | S1 | C9 | H10 | 18.7° | 60.0° |
| S1 | C8 | N1 | H11 | 1.4° | 0.1° |
| S1 | C9 | C10 | H9 | 120.5° | 120.0° |
| S1 | C9 | C10 | H10 | 120.5° | 120.0° |
| S1 | C9 | C10 | C11 | 6.7° | 115.0° |
| S1 | C9 | C10 | H6 | 173.3° | 65.0° |
| S1 | C9 | H9 | H10 | 118.5° | 120.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 0.0° | 0.0° |
| C10 | C9 | H9 | H10 | 118.4° | 120.0° |
| C10 | C11 | H7 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 127.2° | 125.0° |
| C11 | C10 | C9 | H10 | 113.8° | 5.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| H4 | C4 | C5 | H5 | 1.2° | 0.1° |
| H6 | C10 | C11 | H7 | 0.0° | 0.0° |
| H6 | C10 | C11 | H8 | 179.9° | 179.9° |
| H6 | C10 | C9 | H9 | 52.8° | 55.0° |
| H6 | C10 | C9 | H10 | 66.2° | 175.1° |
