A1DX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C2 | sing | 1.54Å | 1.53Å | |
| C13 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C2 | S1 | sing | 1.81Å | 1.86Å | |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| C1 | S1 | sing | 1.81Å | 1.84Å | |
| S1 | O1 | doub | 1.42Å | 1.47Å | |
| S1 | O2 | doub | 1.42Å | 1.47Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| O3 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | C9 | doub | 1.42Å | 1.42Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C13 | C5 | 106.5° | 104.2° |
| C13 | C2 | C3 | 105.1° | 106.6° |
| C13 | C2 | S1 | 110.1° | 110.0° |
| C2 | C13 | H15 | 110.2° | 110.4° |
| C2 | C13 | H16 | 110.2° | 110.5° |
| C13 | C2 | H4 | 110.5° | 110.0° |
| C13 | C5 | C4 | 104.3° | 102.7° |
| C13 | C5 | N1 | 112.6° | 110.7° |
| C5 | C13 | H15 | 110.2° | 110.5° |
| C5 | C13 | H16 | 110.2° | 110.5° |
| C13 | C5 | H9 | 110.2° | 110.7° |
| C3 | C4 | C5 | 105.5° | 104.2° |
| C4 | C3 | C2 | 108.2° | 106.6° |
| C4 | C3 | H5 | 109.8° | 110.1° |
| C4 | C3 | H6 | 109.8° | 110.0° |
| C3 | C4 | H8 | 110.5° | 110.5° |
| C3 | C4 | H7 | 110.5° | 110.5° |
| C4 | C5 | N1 | 108.1° | 110.8° |
| C5 | C4 | H8 | 110.4° | 110.5° |
| C5 | C4 | H7 | 110.4° | 110.5° |
| C4 | C5 | H9 | 110.1° | 110.8° |
| C3 | C2 | S1 | 114.0° | 110.1° |
| C3 | C2 | H4 | 110.4° | 110.1° |
| C2 | C3 | H5 | 109.8° | 110.1° |
| C2 | C3 | H6 | 109.8° | 110.0° |
| C2 | S1 | C1 | 101.1° | 101.9° |
| C2 | S1 | O1 | 109.5° | 108.6° |
| C2 | S1 | O2 | 110.7° | 108.6° |
| S1 | C2 | H4 | 106.8° | 110.0° |
| C5 | N1 | C6 | 125.9° | 120.0° |
| N1 | C5 | H9 | 111.3° | 110.8° |
| C5 | N1 | H10 | 117.1° | 120.0° |
| C1 | S1 | O1 | 107.0° | 108.5° |
| C1 | S1 | O2 | 108.0° | 108.6° |
| S1 | C1 | H1 | 109.5° | 109.5° |
| S1 | C1 | H3 | 109.5° | 109.5° |
| S1 | C1 | H2 | 109.5° | 109.5° |
| O1 | S1 | O2 | 118.9° | 119.2° |
| N1 | C6 | O3 | 123.6° | 120.0° |
| N1 | C6 | C7 | 114.5° | 120.0° |
| C6 | N1 | H10 | 117.1° | 120.0° |
| O3 | C6 | C7 | 121.8° | 120.0° |
| C6 | C7 | N2 | 119.2° | 120.9° |
| C6 | C7 | C12 | 122.0° | 120.9° |
| N2 | C7 | C12 | 118.8° | 118.2° |
| C7 | N2 | C8 | 119.5° | 121.0° |
| C7 | C12 | C11 | 137.7° | 135.3° |
| C7 | C12 | C9 | 114.9° | 118.6° |
| N2 | C8 | N3 | 128.6° | 122.9° |
| N2 | C8 | H11 | 115.7° | 118.5° |
| C12 | C11 | C10 | 106.9° | 106.9° |
| C11 | C12 | C9 | 107.4° | 106.1° |
| C12 | C11 | H14 | 126.5° | 126.5° |
| C11 | C10 | N4 | 109.0° | 110.0° |
| C10 | C11 | H14 | 126.6° | 126.5° |
| C11 | C10 | H13 | 125.5° | 125.0° |
| C12 | C9 | N3 | 126.6° | 118.5° |
| C12 | C9 | N4 | 106.3° | 107.0° |
| C8 | N3 | C9 | 111.6° | 120.8° |
| N3 | C8 | H11 | 115.7° | 118.6° |
| C10 | N4 | C9 | 110.4° | 110.0° |
| N4 | C10 | H13 | 125.5° | 125.0° |
| C10 | N4 | H12 | 124.8° | 125.0° |
| N3 | C9 | N4 | 127.1° | 134.5° |
| C9 | N4 | H12 | 124.8° | 125.0° |
| H15 | C13 | H16 | 109.5° | 110.6° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 110.0° |
| H8 | C4 | H7 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C13 | C5 | H15 | 119.5° | 118.6° |
| C2 | C13 | C5 | H16 | 119.5° | 118.7° |
| C13 | C2 | C3 | C4 | 6.2° | 0.0° |
| C2 | C13 | C5 | C4 | 32.8° | 37.9° |
| C13 | C2 | C3 | S1 | 120.6° | 119.3° |
| C13 | C2 | C3 | H4 | 119.2° | 119.3° |
| C13 | C2 | S1 | H4 | 120.0° | 121.3° |
| C2 | C13 | C5 | N1 | 84.1° | 156.3° |
| C13 | C2 | S1 | C1 | 65.5° | 180.0° |
| C13 | C2 | S1 | O1 | 178.2° | 65.5° |
| C13 | C2 | S1 | O2 | 48.8° | 65.5° |
| C2 | C13 | H15 | H16 | 121.4° | 122.6° |
| C13 | C2 | C3 | H5 | 126.0° | 119.3° |
| C13 | C2 | C3 | H6 | 113.6° | 119.3° |
| C2 | C13 | C5 | H9 | 151.0° | 80.4° |
| C13 | C5 | C4 | C3 | 28.3° | 38.0° |
| C13 | C5 | C4 | N1 | 120.0° | 118.3° |
| C13 | C5 | C4 | H9 | 118.2° | 118.3° |
| C5 | C13 | C2 | C3 | 24.1° | 23.6° |
| C5 | C13 | C2 | S1 | 99.0° | 142.9° |
| C13 | C5 | N1 | H9 | 124.2° | 123.3° |
| C13 | C5 | N1 | C6 | 164.5° | 155.0° |
| C5 | C13 | H15 | H16 | 121.4° | 122.7° |
| C5 | C13 | C2 | H4 | 143.2° | 95.7° |
| C13 | C5 | C4 | H8 | 91.1° | 156.6° |
| C13 | C5 | C4 | H7 | 147.7° | 80.7° |
| C13 | C5 | N1 | H10 | 15.5° | 25.0° |
| C3 | C4 | C5 | H8 | 119.4° | 118.7° |
| C3 | C4 | C5 | H7 | 119.4° | 118.7° |
| C4 | C3 | C2 | H5 | 119.8° | 119.3° |
| C4 | C3 | C2 | H6 | 119.8° | 119.3° |
| C4 | C3 | C2 | S1 | 114.3° | 119.2° |
| C3 | C4 | C5 | N1 | 91.7° | 156.2° |
| C4 | C3 | C2 | H4 | 125.4° | 119.3° |
| C4 | C3 | H5 | H6 | 120.6° | 121.4° |
| C3 | C4 | H8 | H7 | 121.8° | 122.6° |
| C3 | C4 | C5 | H9 | 146.5° | 80.3° |
| C5 | C4 | C3 | C2 | 13.8° | 23.7° |
| C4 | C5 | N1 | H9 | 121.1° | 123.4° |
| C4 | C5 | N1 | C6 | 80.8° | 91.7° |
| C4 | C5 | C13 | H15 | 152.3° | 80.7° |
| C4 | C5 | C13 | H16 | 86.7° | 156.6° |
| C5 | C4 | C3 | H5 | 106.0° | 95.7° |
| C5 | C4 | C3 | H6 | 133.6° | 142.9° |
| C5 | C4 | H8 | H7 | 121.8° | 122.6° |
| C4 | C5 | N1 | H10 | 99.2° | 88.3° |
| C3 | C2 | S1 | H4 | 122.3° | 121.5° |
| C3 | C2 | S1 | C1 | 176.8° | 62.8° |
| C3 | C2 | S1 | O1 | 64.1° | 51.6° |
| C3 | C2 | S1 | O2 | 68.9° | 177.3° |
| C3 | C2 | C13 | H15 | 143.7° | 95.1° |
| C3 | C2 | C13 | H16 | 95.4° | 142.2° |
| C2 | C3 | H5 | H6 | 120.6° | 121.4° |
| C2 | C3 | C4 | H8 | 105.6° | 142.3° |
| C2 | C3 | C4 | H7 | 133.1° | 95.0° |
| C2 | S1 | C1 | O1 | 114.6° | 114.5° |
| C2 | S1 | C1 | O2 | 116.3° | 114.5° |
| C2 | S1 | O1 | O2 | 128.5° | 125.0° |
| S1 | C2 | C13 | H15 | 20.5° | 24.2° |
| S1 | C2 | C13 | H16 | 141.5° | 98.4° |
| C2 | S1 | C1 | H1 | 180.0° | 60.0° |
| C2 | S1 | C1 | H3 | 60.0° | 180.0° |
| C2 | S1 | C1 | H2 | 60.0° | 60.0° |
| S1 | C2 | C3 | H5 | 5.5° | 121.4° |
| S1 | C2 | C3 | H6 | 125.8° | 0.0° |
| C5 | N1 | C6 | H10 | 180.0° | 180.0° |
| C5 | N1 | C6 | O3 | 0.4° | 0.0° |
| C5 | N1 | C6 | C7 | 178.9° | 180.0° |
| N1 | C5 | C13 | H15 | 35.4° | 37.6° |
| N1 | C5 | C13 | H16 | 156.3° | 85.1° |
| N1 | C5 | C4 | H8 | 148.9° | 85.1° |
| N1 | C5 | C4 | H7 | 27.7° | 37.6° |
| C1 | S1 | O1 | O2 | 122.6° | 124.9° |
| S1 | C1 | H1 | H3 | 120.0° | 120.0° |
| S1 | C1 | H1 | H2 | 120.0° | 120.0° |
| S1 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | S1 | C2 | H4 | 54.5° | 58.7° |
| O1 | S1 | C1 | H1 | 65.4° | 174.5° |
| O1 | S1 | C1 | H3 | 54.6° | 65.5° |
| O1 | S1 | C1 | H2 | 174.6° | 54.6° |
| O1 | S1 | C2 | H4 | 58.2° | 173.1° |
| O2 | S1 | C1 | H1 | 63.7° | 54.5° |
| O2 | S1 | C1 | H3 | 176.3° | 65.5° |
| O2 | S1 | C1 | H2 | 56.3° | 174.5° |
| O2 | S1 | C2 | H4 | 168.8° | 55.8° |
| N1 | C6 | O3 | C7 | 179.2° | 180.0° |
| N1 | C6 | C7 | N2 | 22.8° | 0.0° |
| N1 | C6 | C7 | C12 | 156.3° | 180.0° |
| C6 | N1 | C5 | H9 | 40.2° | 31.7° |
| O3 | C6 | C7 | N2 | 157.9° | 179.9° |
| O3 | C6 | C7 | C12 | 22.9° | 0.1° |
| O3 | C6 | N1 | H10 | 179.6° | 180.0° |
| C6 | C7 | N2 | C12 | 179.2° | 180.0° |
| C6 | C7 | N2 | C8 | 179.7° | 180.0° |
| C6 | C7 | C12 | C11 | 0.8° | 0.0° |
| C6 | C7 | C12 | C9 | 179.5° | 180.0° |
| C7 | C6 | N1 | H10 | 1.2° | 0.0° |
| N2 | C7 | C12 | C11 | 180.0° | 180.0° |
| N2 | C7 | C12 | C9 | 0.3° | 0.0° |
| C7 | N2 | C8 | N3 | 0.6° | 0.0° |
| C7 | N2 | C8 | H11 | 179.4° | 180.0° |
| C12 | C7 | N2 | C8 | 0.5° | 0.0° |
| C7 | C12 | C11 | C9 | 179.7° | 180.0° |
| C7 | C12 | C11 | C10 | 179.8° | 180.0° |
| C7 | C12 | C9 | N3 | 0.2° | 0.0° |
| C7 | C12 | C9 | N4 | 179.7° | 180.0° |
| C7 | C12 | C11 | H14 | 0.2° | 0.2° |
| N2 | C8 | N3 | H11 | 180.0° | 180.0° |
| N2 | C8 | N3 | C9 | 0.5° | 0.1° |
| C12 | C11 | C10 | H14 | 180.0° | 179.8° |
| C12 | C11 | C10 | N4 | 0.9° | 0.0° |
| C11 | C12 | C9 | N3 | 180.0° | 180.0° |
| C11 | C12 | C9 | N4 | 0.0° | 0.0° |
| C12 | C11 | C10 | H13 | 179.1° | 179.9° |
| C10 | C11 | C12 | C9 | 0.5° | 0.0° |
| C11 | C10 | N4 | H13 | 180.0° | 179.9° |
| C11 | C10 | N4 | C9 | 1.0° | 0.0° |
| C11 | C10 | N4 | H12 | 179.1° | 180.0° |
| C12 | C9 | N3 | C8 | 0.3° | 0.0° |
| C12 | C9 | N4 | C10 | 0.6° | 0.0° |
| C12 | C9 | N3 | N4 | 179.9° | 180.0° |
| C9 | C12 | C11 | H14 | 179.5° | 179.8° |
| C12 | C9 | N4 | H12 | 179.4° | 180.0° |
| C8 | N3 | C9 | N4 | 179.7° | 180.0° |
| C10 | N4 | C9 | N3 | 179.4° | 180.0° |
| C10 | N4 | C9 | H12 | 180.0° | 180.0° |
| N4 | C10 | C11 | H14 | 179.1° | 179.8° |
| C9 | N3 | C8 | H11 | 179.5° | 180.0° |
| N3 | C9 | N4 | H12 | 0.5° | 0.0° |
| C9 | N4 | C10 | H13 | 179.0° | 179.9° |
| H15 | C13 | C2 | H4 | 97.2° | 145.6° |
| H15 | C13 | C5 | H9 | 89.5° | 161.0° |
| H16 | C13 | C2 | H4 | 23.7° | 22.9° |
| H16 | C13 | C5 | H9 | 31.5° | 38.3° |
| H14 | C11 | C10 | H13 | 0.9° | 0.1° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H13 | C10 | N4 | H12 | 0.9° | 0.1° |
| H4 | C2 | C3 | H5 | 114.8° | 0.1° |
| H4 | C2 | C3 | H6 | 5.6° | 121.4° |
| H5 | C3 | C4 | H8 | 134.6° | 23.0° |
| H5 | C3 | C4 | H7 | 13.4° | 145.6° |
| H6 | C3 | C4 | H8 | 14.3° | 98.4° |
| H6 | C3 | C4 | H7 | 107.0° | 24.2° |
| H8 | C4 | C5 | H9 | 27.1° | 38.3° |
| H7 | C4 | C5 | H9 | 94.1° | 161.0° |
| H9 | C5 | N1 | H10 | 139.7° | 148.3° |
