SD9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.49Å | |
| C3 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.47Å | 1.46Å | |
| C5 | S1 | sing | 1.81Å | 1.83Å | |
| C4 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| S1 | C6 | sing | 1.81Å | 1.81Å | |
| N4 | C8 | sing | 1.37Å | 1.30Å | |
| C8 | N3 | sing | 1.37Å | 1.33Å | |
| C8 | N5 | doub | 1.32Å | 1.31Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| N3 | C7 | sing | 1.47Å | 1.45Å | |
| N5 | C10 | sing | 1.35Å | 1.37Å | |
| C10 | N6 | trip | 1.14Å | 1.15Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N2 | 121.7° | 126.6° |
| C1 | C2 | C3 | 132.6° | 126.6° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| N2 | C2 | C3 | 105.7° | 106.8° |
| C2 | N2 | C4 | 107.8° | 107.2° |
| C2 | N2 | H13 | 126.1° | 126.4° |
| C2 | C3 | C5 | 129.1° | 126.0° |
| C2 | C3 | N1 | 109.3° | 108.0° |
| N2 | C4 | N1 | 111.4° | 108.7° |
| N2 | C4 | H3 | 124.3° | 125.7° |
| C4 | N2 | H13 | 126.1° | 126.4° |
| C5 | C3 | N1 | 121.6° | 126.0° |
| C3 | C5 | S1 | 115.8° | 109.5° |
| C3 | C5 | H4 | 107.9° | 109.5° |
| C3 | C5 | H5 | 107.9° | 109.5° |
| C3 | N1 | C4 | 105.9° | 109.3° |
| C9 | N4 | C8 | 118.8° | 120.0° |
| N4 | C9 | H14 | 109.5° | 109.4° |
| N4 | C9 | H15 | 109.5° | 109.5° |
| N4 | C9 | H16 | 109.5° | 109.5° |
| C9 | N4 | H1 | 120.6° | 120.0° |
| C5 | S1 | C6 | 102.7° | 103.0° |
| S1 | C5 | H4 | 107.8° | 109.4° |
| S1 | C5 | H5 | 107.9° | 109.5° |
| N1 | C4 | H3 | 124.3° | 125.7° |
| S1 | C6 | C7 | 111.5° | 109.5° |
| S1 | C6 | H6 | 109.0° | 109.5° |
| S1 | C6 | H7 | 108.9° | 109.5° |
| N4 | C8 | N3 | 126.5° | 120.0° |
| N4 | C8 | N5 | 122.7° | 120.0° |
| C8 | N4 | H1 | 120.6° | 120.0° |
| N3 | C8 | N5 | 110.7° | 120.0° |
| C8 | N3 | C7 | 125.8° | 120.0° |
| C8 | N3 | H2 | 117.1° | 120.0° |
| C8 | N5 | C10 | 110.3° | 120.0° |
| C6 | C7 | N3 | 112.2° | 109.5° |
| C7 | C6 | H6 | 109.0° | 109.5° |
| C7 | C6 | H7 | 109.0° | 109.4° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C7 | N3 | H2 | 117.1° | 120.0° |
| N3 | C7 | H8 | 108.8° | 109.5° |
| N3 | C7 | H9 | 108.8° | 109.4° |
| N5 | C10 | N6 | 164.2° | 180.0° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.4° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N2 | C3 | 179.2° | 179.9° |
| C1 | C2 | N2 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | C5 | 2.2° | 0.1° |
| C1 | C2 | C3 | N1 | 180.0° | 179.9° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | N2 | H13 | 0.2° | 0.1° |
| C2 | N2 | C4 | H13 | 180.0° | 179.9° |
| N2 | C2 | C3 | C5 | 178.7° | 180.0° |
| N2 | C2 | C3 | N1 | 0.9° | 0.0° |
| C2 | N2 | C4 | N1 | 0.1° | 0.0° |
| C2 | N2 | C4 | H3 | 179.9° | 180.0° |
| N2 | C2 | C1 | H10 | 90.4° | 90.0° |
| N2 | C2 | C1 | H11 | 149.6° | 150.1° |
| N2 | C2 | C1 | H12 | 29.6° | 30.1° |
| C3 | C2 | N2 | C4 | 0.6° | 0.1° |
| C2 | C3 | C5 | N1 | 177.5° | 179.9° |
| C2 | C3 | C5 | S1 | 104.9° | 90.0° |
| C2 | C3 | N1 | C4 | 0.9° | 0.0° |
| C2 | C3 | C5 | H4 | 16.0° | 150.0° |
| C2 | C3 | C5 | H5 | 134.2° | 30.0° |
| C3 | C2 | C1 | H10 | 90.6° | 89.9° |
| C3 | C2 | C1 | H11 | 29.4° | 30.0° |
| C3 | C2 | C1 | H12 | 149.4° | 150.0° |
| C3 | C2 | N2 | H13 | 179.4° | 180.0° |
| N2 | C4 | N1 | C3 | 0.5° | 0.0° |
| N2 | C4 | N1 | H3 | 180.0° | 180.0° |
| C3 | C5 | S1 | H4 | 120.9° | 120.0° |
| C3 | C5 | S1 | H5 | 120.9° | 120.0° |
| C5 | C3 | N1 | C4 | 178.8° | 179.9° |
| C3 | C5 | S1 | C6 | 67.5° | 180.0° |
| C3 | C5 | H4 | H5 | 117.1° | 120.1° |
| N1 | C3 | C5 | S1 | 77.5° | 90.0° |
| C3 | N1 | C4 | H3 | 179.5° | 180.0° |
| N1 | C3 | C5 | H4 | 161.6° | 29.9° |
| N1 | C3 | C5 | H5 | 43.4° | 150.0° |
| C9 | N4 | C8 | H1 | 180.0° | 180.0° |
| C9 | N4 | C8 | N3 | 66.0° | 5.1° |
| C9 | N4 | C8 | N5 | 115.8° | 174.9° |
| N4 | C9 | H14 | H15 | 120.0° | 120.0° |
| N4 | C9 | H14 | H16 | 120.0° | 120.0° |
| N4 | C9 | H15 | H16 | 120.0° | 120.0° |
| C5 | S1 | C6 | C7 | 160.5° | 180.0° |
| S1 | C5 | H4 | H5 | 117.1° | 120.0° |
| C5 | S1 | C6 | H6 | 79.2° | 60.0° |
| C5 | S1 | C6 | H7 | 40.2° | 60.0° |
| N1 | C4 | N2 | H13 | 179.9° | 180.0° |
| S1 | C6 | C7 | H6 | 120.3° | 120.0° |
| S1 | C6 | C7 | H7 | 120.3° | 120.0° |
| S1 | C6 | C7 | N3 | 29.4° | 180.0° |
| C6 | S1 | C5 | H4 | 171.6° | 60.0° |
| C6 | S1 | C5 | H5 | 53.4° | 60.0° |
| S1 | C6 | H6 | H7 | 119.1° | 120.0° |
| S1 | C6 | C7 | H8 | 149.8° | 60.0° |
| S1 | C6 | C7 | H9 | 91.0° | 60.0° |
| N4 | C8 | N3 | N5 | 178.4° | 180.0° |
| N4 | C8 | N3 | C7 | 53.6° | 174.2° |
| N4 | C8 | N5 | C10 | 161.9° | 172.9° |
| N4 | C8 | N3 | H2 | 126.4° | 5.9° |
| C8 | N4 | C9 | H14 | 180.0° | 55.1° |
| C8 | N4 | C9 | H15 | 60.0° | 65.0° |
| C8 | N4 | C9 | H16 | 60.0° | 175.1° |
| C8 | N3 | C7 | C6 | 128.1° | 173.0° |
| C8 | N3 | C7 | H2 | 180.0° | 180.0° |
| N3 | C8 | N5 | C10 | 16.6° | 7.1° |
| C8 | N3 | C7 | H8 | 111.5° | 66.9° |
| C8 | N3 | C7 | H9 | 7.6° | 53.0° |
| N3 | C8 | N4 | H1 | 114.0° | 174.9° |
| N5 | C8 | N3 | C7 | 124.8° | 5.8° |
| C8 | N5 | C10 | N6 | 35.1° | 169.7° |
| N5 | C8 | N3 | H2 | 55.2° | 174.2° |
| N5 | C8 | N4 | H1 | 64.2° | 5.1° |
| C6 | C7 | N3 | H8 | 120.4° | 120.0° |
| C6 | C7 | N3 | H9 | 120.4° | 120.0° |
| C6 | C7 | N3 | H2 | 51.9° | 7.0° |
| C7 | C6 | H6 | H7 | 119.1° | 120.0° |
| C6 | C7 | H8 | H9 | 118.8° | 120.0° |
| N3 | C7 | C6 | H6 | 90.9° | 60.0° |
| N3 | C7 | C6 | H7 | 149.7° | 60.0° |
| N3 | C7 | H8 | H9 | 118.7° | 120.0° |
| H2 | N3 | C7 | H8 | 68.5° | 113.0° |
| H2 | N3 | C7 | H9 | 172.4° | 127.0° |
| H3 | C4 | N2 | H13 | 0.1° | 0.0° |
| H6 | C6 | C7 | H8 | 29.5° | 180.0° |
| H6 | C6 | C7 | H9 | 148.7° | 60.0° |
| H7 | C6 | C7 | H8 | 89.9° | 60.0° |
| H7 | C6 | C7 | H9 | 29.3° | 180.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H14 | C9 | H15 | H16 | 120.0° | 120.1° |
| H14 | C9 | N4 | H1 | 0.0° | 125.0° |
| H15 | C9 | N4 | H1 | 120.0° | 115.0° |
| H16 | C9 | N4 | H1 | 120.0° | 5.0° |
