D8V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| S | C7 | sing | 1.76Å | 1.72Å | Aromatic |
| S | C5 | sing | 1.71Å | 1.73Å | Aromatic |
| C10 | N2 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | doub | 1.34Å | 1.35Å | Aromatic |
| N2 | C11 | sing | 1.47Å | 1.49Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.54Å | |
| C6 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C12 | sing | 1.53Å | 1.53Å | |
| C8 | O | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.47Å | 1.43Å | |
| C1 | N | sing | 1.47Å | 1.56Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | trip | 1.17Å | 1.18Å | |
| N | C | sing | 1.47Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 1.01Å | 1.00Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| O | H14 | sing | 0.97Å | 0.95Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 112.0° | 109.3° |
| C9 | C10 | N2 | 110.2° | 109.5° |
| C10 | C9 | H6 | 108.8° | 109.5° |
| C10 | C9 | H7 | 108.8° | 109.5° |
| C9 | C10 | H8 | 109.3° | 109.5° |
| C9 | C10 | H9 | 109.3° | 109.5° |
| C9 | C8 | C6 | 114.6° | 109.5° |
| C9 | C8 | C12 | 109.9° | 109.1° |
| C9 | C8 | O | 109.7° | 109.6° |
| C8 | C9 | H6 | 108.8° | 109.5° |
| C8 | C9 | H7 | 108.9° | 109.5° |
| C7 | S | C5 | 88.5° | 90.3° |
| S | C7 | C6 | 110.6° | 107.9° |
| S | C7 | H3 | 124.7° | 126.0° |
| S | C5 | C4 | 121.1° | 124.9° |
| S | C5 | N1 | 114.9° | 110.2° |
| C10 | N2 | C11 | 111.4° | 111.2° |
| C10 | N2 | H4 | 109.0° | 111.0° |
| N2 | C10 | H8 | 109.3° | 109.5° |
| N2 | C10 | H9 | 109.3° | 109.4° |
| C7 | C6 | N1 | 115.3° | 114.5° |
| C7 | C6 | C8 | 123.5° | 122.7° |
| C6 | C7 | H3 | 124.7° | 126.1° |
| N2 | C11 | C12 | 109.9° | 109.5° |
| C11 | N2 | H4 | 109.0° | 111.0° |
| N2 | C11 | H10 | 109.4° | 109.4° |
| N2 | C11 | H11 | 109.4° | 109.5° |
| C4 | C5 | N1 | 123.9° | 124.9° |
| C5 | C4 | N | 107.4° | 109.5° |
| C5 | C4 | H1 | 110.0° | 109.5° |
| C5 | C4 | H2 | 110.0° | 109.4° |
| C5 | N1 | C6 | 110.7° | 117.1° |
| C4 | N | C1 | 112.4° | 111.0° |
| C4 | N | C | 111.6° | 111.0° |
| N | C4 | H1 | 110.0° | 109.5° |
| N | C4 | H2 | 110.0° | 109.5° |
| N1 | C6 | C8 | 121.1° | 122.7° |
| C6 | C8 | C12 | 108.2° | 109.5° |
| C6 | C8 | O | 105.5° | 109.6° |
| C12 | C8 | O | 108.7° | 109.5° |
| C8 | C12 | C11 | 111.9° | 109.3° |
| C8 | C12 | H12 | 108.9° | 109.5° |
| C8 | C12 | H13 | 108.9° | 109.5° |
| C8 | O | H14 | 109.5° | 114.0° |
| C2 | C1 | N | 108.0° | 109.5° |
| C1 | C2 | C3 | 176.3° | 180.0° |
| C2 | C1 | H19 | 109.9° | 109.5° |
| C2 | C1 | H20 | 109.9° | 109.4° |
| C1 | N | C | 111.5° | 111.0° |
| N | C1 | H19 | 109.8° | 109.5° |
| N | C1 | H20 | 109.8° | 109.5° |
| C12 | C11 | H10 | 109.4° | 109.5° |
| C12 | C11 | H11 | 109.3° | 109.4° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C11 | C12 | H13 | 108.8° | 109.5° |
| C2 | C3 | H21 | 180.0° | 180.0° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.4° |
| H19 | C1 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H6 | 120.4° | 119.9° |
| C10 | C9 | C8 | H7 | 120.4° | 120.0° |
| C9 | C10 | N2 | H8 | 120.1° | 120.1° |
| C9 | C10 | N2 | H9 | 120.1° | 120.0° |
| C9 | C10 | N2 | C11 | 59.2° | 61.7° |
| C10 | C9 | C8 | C6 | 174.7° | 177.5° |
| C10 | C9 | C8 | C12 | 52.7° | 57.7° |
| C10 | C9 | C8 | O | 66.8° | 62.3° |
| C9 | C10 | N2 | H4 | 179.5° | 174.1° |
| C10 | C9 | H6 | H7 | 118.8° | 120.1° |
| C9 | C10 | H8 | H9 | 119.6° | 120.0° |
| C8 | C9 | C10 | N2 | 55.7° | 59.2° |
| C9 | C8 | C6 | C7 | 111.5° | 65.5° |
| C9 | C8 | C6 | N1 | 71.1° | 114.7° |
| C9 | C8 | C6 | C12 | 123.0° | 119.6° |
| C9 | C8 | C6 | O | 120.8° | 120.2° |
| C9 | C8 | C12 | O | 120.1° | 120.0° |
| C9 | C8 | C12 | C11 | 53.3° | 57.7° |
| C8 | C9 | H6 | H7 | 118.9° | 120.1° |
| C8 | C9 | C10 | H8 | 64.4° | 179.3° |
| C8 | C9 | C10 | H9 | 175.8° | 60.8° |
| C9 | C8 | C12 | H12 | 67.1° | 62.2° |
| C9 | C8 | C12 | H13 | 173.7° | 177.6° |
| C9 | C8 | O | H14 | 180.0° | 60.2° |
| S | C7 | C6 | H3 | 180.0° | 179.8° |
| C7 | S | C5 | C4 | 176.2° | 180.0° |
| C7 | S | C5 | N1 | 0.7° | 0.3° |
| S | C7 | C6 | N1 | 0.5° | 0.1° |
| S | C7 | C6 | C8 | 177.1° | 179.8° |
| C5 | S | C7 | C6 | 0.1° | 0.2° |
| S | C5 | C4 | N1 | 176.6° | 179.7° |
| S | C5 | C4 | N | 58.0° | 90.3° |
| S | C5 | N1 | C6 | 1.0° | 0.3° |
| S | C5 | C4 | H1 | 61.6° | 29.7° |
| S | C5 | C4 | H2 | 177.7° | 149.7° |
| C5 | S | C7 | H3 | 179.9° | 180.0° |
| C10 | N2 | C11 | H4 | 120.3° | 124.2° |
| C10 | N2 | C11 | C12 | 59.7° | 61.7° |
| N2 | C10 | C9 | H6 | 64.6° | 179.1° |
| N2 | C10 | C9 | H7 | 176.1° | 60.8° |
| N2 | C10 | H8 | H9 | 119.7° | 119.9° |
| C10 | N2 | C11 | H10 | 60.4° | 58.3° |
| C10 | N2 | C11 | H11 | 179.8° | 178.3° |
| C7 | C6 | N1 | C5 | 1.0° | 0.1° |
| C7 | C6 | N1 | C8 | 177.6° | 179.9° |
| C7 | C6 | C8 | C12 | 11.5° | 174.9° |
| C7 | C6 | C8 | O | 127.7° | 54.7° |
| N2 | C11 | C12 | C8 | 57.0° | 59.2° |
| N2 | C11 | C12 | H10 | 120.1° | 119.9° |
| N2 | C11 | C12 | H11 | 120.1° | 120.1° |
| C11 | N2 | C10 | H8 | 60.9° | 178.2° |
| C11 | N2 | C10 | H9 | 179.3° | 58.3° |
| N2 | C11 | H10 | H11 | 119.8° | 120.0° |
| N2 | C11 | C12 | H12 | 63.4° | 60.8° |
| N2 | C11 | C12 | H13 | 177.4° | 179.1° |
| C5 | C4 | N | H1 | 119.7° | 120.0° |
| C5 | C4 | N | H2 | 119.7° | 120.0° |
| C4 | C5 | N1 | C6 | 175.7° | 180.0° |
| C5 | C4 | N | C1 | 114.5° | 170.0° |
| C5 | C4 | N | C | 119.4° | 66.0° |
| C5 | C4 | H1 | H2 | 121.0° | 120.0° |
| N1 | C5 | C4 | N | 118.6° | 90.0° |
| C5 | N1 | C6 | C8 | 176.6° | 180.0° |
| N1 | C5 | C4 | H1 | 121.8° | 150.0° |
| N1 | C5 | C4 | H2 | 1.1° | 30.0° |
| C4 | N | C1 | C2 | 114.5° | 170.0° |
| C4 | N | C1 | C | 126.1° | 124.0° |
| N | C4 | H1 | H2 | 121.0° | 120.0° |
| C4 | N | C | H16 | 180.0° | 60.0° |
| C4 | N | C | H17 | 60.0° | 180.0° |
| C4 | N | C | H18 | 60.0° | 60.0° |
| C4 | N | C1 | H19 | 125.8° | 49.9° |
| C4 | N | C1 | H20 | 5.3° | 70.0° |
| N1 | C6 | C8 | C12 | 165.9° | 5.0° |
| N1 | C6 | C8 | O | 49.7° | 125.1° |
| N1 | C6 | C7 | H3 | 179.5° | 179.9° |
| C6 | C8 | C12 | O | 114.2° | 120.2° |
| C6 | C8 | C12 | C11 | 179.1° | 177.5° |
| C8 | C6 | C7 | H3 | 2.9° | 0.1° |
| C6 | C8 | C9 | H6 | 54.3° | 62.5° |
| C6 | C8 | C9 | H7 | 64.9° | 57.6° |
| C6 | C8 | C12 | H12 | 58.7° | 57.6° |
| C6 | C8 | C12 | H13 | 60.5° | 62.6° |
| C6 | C8 | O | H14 | 56.0° | 59.9° |
| C8 | C12 | C11 | H12 | 120.4° | 120.0° |
| C8 | C12 | C11 | H13 | 120.4° | 119.9° |
| C12 | C8 | C9 | H6 | 67.7° | 177.6° |
| C12 | C8 | C9 | H7 | 173.0° | 62.3° |
| C8 | C12 | C11 | H10 | 63.1° | 60.8° |
| C8 | C12 | C11 | H11 | 177.1° | 179.2° |
| C8 | C12 | H12 | H13 | 118.9° | 120.1° |
| C12 | C8 | O | H14 | 59.8° | 179.9° |
| O | C8 | C12 | C11 | 66.8° | 62.3° |
| O | C8 | C9 | H6 | 172.8° | 57.7° |
| O | C8 | C9 | H7 | 53.5° | 177.8° |
| O | C8 | C12 | H12 | 172.9° | 177.8° |
| O | C8 | C12 | H13 | 53.6° | 57.6° |
| C2 | C1 | N | H19 | 119.8° | 120.0° |
| C2 | C1 | N | H20 | 119.8° | 120.0° |
| C2 | C1 | N | C | 119.4° | 66.0° |
| C2 | C1 | H19 | H20 | 120.7° | 120.0° |
| C1 | C2 | C3 | H21 | 7.4° | 78.6° |
| N | C1 | C2 | C3 | 24.6° | 39.0° |
| C1 | N | C4 | H1 | 5.2° | 50.0° |
| C1 | N | C4 | H2 | 125.8° | 70.0° |
| C1 | N | C | H16 | 53.4° | 176.1° |
| C1 | N | C | H17 | 66.6° | 56.0° |
| C1 | N | C | H18 | 173.4° | 64.0° |
| N | C1 | H19 | H20 | 120.7° | 120.0° |
| C12 | C11 | N2 | H4 | 180.0° | 174.1° |
| C12 | C11 | H10 | H11 | 119.8° | 119.9° |
| C11 | C12 | H12 | H13 | 118.9° | 120.1° |
| C3 | C2 | C1 | H19 | 95.2° | 159.1° |
| C3 | C2 | C1 | H20 | 144.3° | 81.0° |
| C | N | C4 | H1 | 121.0° | 174.0° |
| C | N | C4 | H2 | 0.3° | 54.0° |
| N | C | H16 | H17 | 120.0° | 120.1° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| C | N | C1 | H19 | 0.4° | 173.9° |
| C | N | C1 | H20 | 120.8° | 53.9° |
| H4 | N2 | C10 | H8 | 59.4° | 54.0° |
| H4 | N2 | C10 | H9 | 60.4° | 65.9° |
| H4 | N2 | C11 | H10 | 60.0° | 65.9° |
| H4 | N2 | C11 | H11 | 59.9° | 54.1° |
| H6 | C9 | C10 | H8 | 175.3° | 60.8° |
| H6 | C9 | C10 | H9 | 55.5° | 59.1° |
| H7 | C9 | C10 | H8 | 56.0° | 59.3° |
| H7 | C9 | C10 | H9 | 63.8° | 179.2° |
| H10 | C11 | C12 | H12 | 176.5° | 179.3° |
| H10 | C11 | C12 | H13 | 57.3° | 59.1° |
| H11 | C11 | C12 | H12 | 56.7° | 59.3° |
| H11 | C11 | C12 | H13 | 62.5° | 60.8° |
| H16 | C | H17 | H18 | 120.0° | 119.9° |
