A1DOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C7 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C11 | sing | 1.71Å | 1.75Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.48Å | |
| C11 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.0° | 120.4° |
| C2 | C1 | C6 | 121.3° | 120.7° |
| C2 | C1 | H1 | 119.4° | 119.7° |
| C1 | C2 | H2 | 119.0° | 119.8° |
| C2 | C3 | C4 | 116.4° | 119.7° |
| C3 | C2 | H2 | 119.0° | 119.8° |
| C2 | C3 | H3 | 121.8° | 120.1° |
| C3 | C4 | C5 | 122.4° | 119.8° |
| C3 | C4 | N2 | 131.8° | 134.1° |
| C4 | C3 | H3 | 121.8° | 120.2° |
| C4 | C5 | C6 | 120.0° | 119.4° |
| C4 | C5 | N1 | 109.9° | 106.9° |
| C5 | C4 | N2 | 105.8° | 106.0° |
| C6 | C5 | N1 | 130.2° | 133.6° |
| C5 | C6 | C1 | 117.9° | 119.9° |
| C5 | C6 | H4 | 121.1° | 120.0° |
| C5 | N1 | C7 | 104.1° | 109.7° |
| N1 | C7 | N2 | 114.7° | 110.1° |
| N1 | C7 | H5 | 122.6° | 125.0° |
| C7 | N2 | C8 | 126.2° | 126.4° |
| C7 | N2 | C4 | 105.5° | 107.3° |
| N2 | C7 | H5 | 122.6° | 124.9° |
| N2 | C8 | C9 | 110.8° | 109.5° |
| C8 | N2 | C4 | 128.2° | 126.4° |
| N2 | C8 | H6 | 109.2° | 109.5° |
| N2 | C8 | H7 | 109.2° | 109.5° |
| C8 | C9 | C10 | 126.9° | 122.8° |
| C8 | C9 | N3 | 120.2° | 122.7° |
| C9 | C8 | H6 | 109.1° | 109.5° |
| C9 | C8 | H7 | 109.1° | 109.5° |
| C9 | C10 | S1 | 112.8° | 107.9° |
| C10 | C9 | N3 | 112.9° | 114.5° |
| C9 | C10 | H8 | 123.6° | 126.1° |
| C10 | S1 | C11 | 84.6° | 90.3° |
| S1 | C10 | H8 | 123.6° | 126.0° |
| S1 | C11 | C12 | 124.9° | 124.9° |
| S1 | C11 | N3 | 113.8° | 110.2° |
| C11 | C12 | C13 | 122.2° | 117.5° |
| C12 | C11 | N3 | 121.2° | 124.9° |
| C11 | C12 | C14 | 118.4° | 117.5° |
| C11 | C12 | H9 | 115.4° | 115.5° |
| C12 | C13 | C14 | 60.7° | 60.0° |
| C13 | C12 | C14 | 58.9° | 60.0° |
| C13 | C12 | H9 | 115.1° | 117.5° |
| C12 | C13 | H10 | 119.9° | 117.5° |
| C12 | C13 | H11 | 119.9° | 117.5° |
| C13 | C14 | C12 | 60.4° | 60.0° |
| C14 | C13 | H10 | 119.9° | 117.5° |
| C14 | C13 | H11 | 119.9° | 117.5° |
| C13 | C14 | H12 | 119.9° | 117.5° |
| C13 | C14 | H13 | 119.9° | 117.5° |
| C11 | N3 | C9 | 110.5° | 117.1° |
| C6 | C1 | H1 | 119.3° | 119.6° |
| C1 | C6 | H4 | 121.1° | 120.1° |
| C14 | C12 | H9 | 115.1° | 117.5° |
| C12 | C14 | H12 | 119.9° | 117.5° |
| C12 | C14 | H13 | 119.9° | 117.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 115.6° |
| H12 | C14 | H13 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 1.3° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | H4 | 178.7° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.0° |
| C2 | C3 | C4 | N2 | 179.1° | 179.9° |
| C3 | C2 | C1 | H1 | 179.2° | 179.7° |
| C3 | C4 | C5 | N2 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | N1 | 179.1° | 179.9° |
| C3 | C4 | N2 | C7 | 178.6° | 179.9° |
| C3 | C4 | N2 | C8 | 2.5° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 179.9° |
| C4 | C5 | C6 | N1 | 179.6° | 179.9° |
| C4 | C5 | N1 | C7 | 0.3° | 0.0° |
| C5 | C4 | N2 | C7 | 0.6° | 0.0° |
| C5 | C4 | N2 | C8 | 176.6° | 180.0° |
| C4 | C5 | C6 | C1 | 1.2° | 0.1° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 178.8° | 180.0° |
| C6 | C5 | N1 | C7 | 179.3° | 179.9° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | N2 | 179.8° | 179.9° |
| C5 | C6 | C1 | H1 | 178.7° | 179.7° |
| C5 | N1 | C7 | N2 | 0.7° | 0.0° |
| N1 | C5 | C6 | C1 | 178.4° | 179.9° |
| N1 | C5 | C4 | N2 | 0.2° | 0.0° |
| N1 | C5 | C6 | H4 | 1.6° | 0.2° |
| C5 | N1 | C7 | H5 | 179.3° | 180.0° |
| N1 | C7 | N2 | H5 | 180.0° | 180.0° |
| N1 | C7 | N2 | C8 | 177.0° | 180.0° |
| N1 | C7 | N2 | C4 | 0.8° | 0.0° |
| C7 | N2 | C8 | C4 | 175.3° | 180.0° |
| C7 | N2 | C8 | C9 | 93.9° | 95.0° |
| C7 | N2 | C8 | H6 | 145.9° | 25.0° |
| C7 | N2 | C8 | H7 | 26.3° | 145.0° |
| N2 | C8 | C9 | H6 | 120.2° | 120.0° |
| N2 | C8 | C9 | H7 | 120.2° | 120.0° |
| N2 | C8 | C9 | C10 | 69.6° | 85.0° |
| N2 | C8 | C9 | N3 | 109.0° | 95.3° |
| C8 | N2 | C7 | H5 | 3.0° | 0.0° |
| N2 | C8 | H6 | H7 | 119.4° | 120.0° |
| C8 | C9 | C10 | N3 | 178.7° | 179.7° |
| C8 | C9 | C10 | S1 | 176.5° | 180.0° |
| C8 | C9 | N3 | C11 | 161.1° | 179.8° |
| C9 | C8 | N2 | C4 | 81.4° | 85.0° |
| C9 | C8 | H6 | H7 | 119.4° | 120.0° |
| C8 | C9 | C10 | H8 | 3.5° | 0.0° |
| C9 | C10 | S1 | H8 | 180.0° | 179.9° |
| C9 | C10 | S1 | C11 | 9.6° | 0.0° |
| C10 | C9 | N3 | C11 | 17.6° | 0.5° |
| C10 | C9 | C8 | H6 | 170.2° | 34.9° |
| C10 | C9 | C8 | H7 | 50.6° | 154.9° |
| C10 | S1 | C11 | C12 | 154.7° | 180.0° |
| C10 | S1 | C11 | N3 | 20.3° | 0.2° |
| S1 | C10 | C9 | N3 | 2.1° | 0.3° |
| S1 | C11 | C12 | N3 | 174.6° | 179.7° |
| S1 | C11 | C12 | C13 | 137.1° | 60.0° |
| S1 | C11 | N3 | C9 | 25.8° | 0.5° |
| S1 | C11 | C12 | C14 | 153.6° | 8.6° |
| C11 | S1 | C10 | H8 | 170.4° | 180.0° |
| S1 | C11 | C12 | H9 | 11.5° | 154.4° |
| C11 | C12 | C13 | C14 | 106.1° | 107.5° |
| C11 | C12 | C13 | H9 | 148.6° | 144.9° |
| C12 | C11 | N3 | C9 | 149.4° | 179.8° |
| C11 | C12 | C14 | H9 | 142.2° | 145.0° |
| C11 | C12 | C13 | H10 | 3.6° | 0.0° |
| C11 | C12 | C13 | H11 | 144.3° | 145.0° |
| C11 | C12 | C14 | H12 | 2.8° | 145.0° |
| C11 | C12 | C14 | H13 | 138.1° | 0.0° |
| C12 | C13 | C14 | H10 | 109.6° | 107.5° |
| C12 | C13 | C14 | H11 | 109.7° | 107.5° |
| C13 | C12 | C11 | N3 | 48.2° | 119.7° |
| C13 | C12 | C14 | H9 | 105.4° | 107.4° |
| C12 | C13 | H10 | H11 | 144.4° | 145.7° |
| C13 | C12 | C14 | H12 | 109.6° | 107.5° |
| C13 | C12 | C14 | H13 | 109.6° | 107.5° |
| C14 | C13 | H10 | H11 | 144.4° | 145.7° |
| C13 | C14 | H12 | H13 | 144.5° | 145.7° |
| N3 | C11 | C12 | C14 | 21.1° | 171.7° |
| N3 | C11 | C12 | H9 | 163.2° | 25.9° |
| C6 | C1 | C2 | H2 | 179.2° | 180.0° |
| N3 | C9 | C8 | H6 | 11.2° | 144.7° |
| N3 | C9 | C8 | H7 | 130.8° | 24.7° |
| N3 | C9 | C10 | H8 | 177.8° | 179.7° |
| N2 | C4 | C3 | H3 | 0.9° | 0.1° |
| C4 | N2 | C7 | H5 | 179.2° | 180.0° |
| C4 | N2 | C8 | H6 | 38.8° | 155.0° |
| C4 | N2 | C8 | H7 | 158.4° | 35.0° |
| C12 | C14 | H12 | H13 | 144.5° | 145.7° |
| H1 | C1 | C2 | H2 | 0.8° | 0.3° |
| H1 | C1 | C6 | H4 | 1.3° | 0.2° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H9 | C12 | C13 | H10 | 145.1° | 145.0° |
| H9 | C12 | C13 | H11 | 4.4° | 0.0° |
| H9 | C12 | C14 | H12 | 145.0° | 0.0° |
| H9 | C12 | C14 | H13 | 4.2° | 145.0° |
| H10 | C13 | C14 | H12 | 0.1° | 145.1° |
| H10 | C13 | C14 | H13 | 140.8° | 0.0° |
| H11 | C13 | C14 | H12 | 140.8° | 0.1° |
| H11 | C13 | C14 | H13 | 0.1° | 145.0° |
