RX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C9 | sing | 1.43Å | 1.35Å | |
| C9 | C6 | sing | 1.53Å | 1.56Å | |
| C8 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| S | C3 | sing | 1.76Å | 1.70Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.75Å | Aromatic |
| N | C5 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C1 | doub | 1.33Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| O | H14 | sing | 0.97Å | 0.95Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C9 | C6 | 108.2° | 109.5° |
| C9 | O | H14 | 109.5° | 114.0° |
| O | C9 | H17 | 109.8° | 109.5° |
| O | C9 | H18 | 109.8° | 109.4° |
| C9 | C6 | C8 | 113.2° | 109.5° |
| C9 | C6 | N | 106.1° | 109.5° |
| C9 | C6 | C7 | 105.1° | 109.5° |
| C6 | C9 | H17 | 109.8° | 109.5° |
| C6 | C9 | H18 | 109.8° | 109.5° |
| C8 | C6 | N | 109.6° | 109.5° |
| C8 | C6 | C7 | 110.3° | 109.4° |
| C6 | C8 | H6 | 109.5° | 109.5° |
| C6 | C8 | H7 | 109.5° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| N | C6 | C7 | 112.5° | 109.5° |
| C6 | N | C5 | 114.1° | 111.0° |
| C6 | N | H9 | 108.3° | 111.0° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C3 | S | C4 | 88.8° | 90.9° |
| S | C3 | C2 | 116.1° | 109.6° |
| S | C3 | H16 | 122.0° | 125.2° |
| S | C4 | C5 | 120.4° | 125.2° |
| S | C4 | C1 | 113.1° | 109.6° |
| N | C5 | C4 | 111.1° | 109.5° |
| N | C5 | H1 | 109.0° | 109.5° |
| N | C5 | H2 | 109.1° | 109.5° |
| C5 | N | H9 | 108.3° | 111.0° |
| C3 | C2 | C1 | 111.3° | 114.9° |
| C3 | C2 | H15 | 124.3° | 122.5° |
| C2 | C3 | H16 | 122.0° | 125.3° |
| C5 | C4 | C1 | 126.4° | 125.2° |
| C4 | C5 | H1 | 109.1° | 109.4° |
| C4 | C5 | H2 | 109.1° | 109.4° |
| C4 | C1 | C2 | 110.6° | 114.9° |
| C4 | C1 | C | 129.3° | 122.6° |
| C2 | C1 | C | 120.0° | 122.6° |
| C1 | C2 | H15 | 124.3° | 122.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H6 | C8 | H8 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.4° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C9 | C6 | H17 | 119.8° | 120.0° |
| O | C9 | C6 | H18 | 119.8° | 120.0° |
| O | C9 | C6 | C8 | 52.4° | 60.0° |
| O | C9 | C6 | N | 67.8° | 180.0° |
| O | C9 | C6 | C7 | 172.8° | 60.0° |
| O | C9 | H17 | H18 | 120.6° | 119.9° |
| C9 | C6 | C8 | N | 118.1° | 120.0° |
| C9 | C6 | C8 | C7 | 117.4° | 120.0° |
| C9 | C6 | N | C7 | 114.4° | 120.0° |
| C9 | C6 | N | C5 | 164.4° | 180.0° |
| C9 | C6 | C7 | H3 | 180.0° | 180.0° |
| C9 | C6 | C7 | H4 | 60.0° | 60.0° |
| C9 | C6 | C7 | H5 | 60.0° | 60.0° |
| C9 | C6 | C8 | H6 | 180.0° | 60.0° |
| C9 | C6 | C8 | H7 | 60.0° | 60.0° |
| C9 | C6 | C8 | H8 | 60.0° | 180.0° |
| C9 | C6 | N | H9 | 74.9° | 56.0° |
| C6 | C9 | O | H14 | 180.0° | 180.0° |
| C6 | C9 | H17 | H18 | 120.6° | 120.0° |
| C8 | C6 | N | C7 | 123.1° | 119.9° |
| C8 | C6 | N | C5 | 73.1° | 60.0° |
| C8 | C6 | C7 | H3 | 57.7° | 60.0° |
| C8 | C6 | C7 | H4 | 177.8° | 60.1° |
| C8 | C6 | C7 | H5 | 62.3° | 180.0° |
| C6 | C8 | H6 | H7 | 120.0° | 120.0° |
| C6 | C8 | H6 | H8 | 120.0° | 120.1° |
| C6 | C8 | H7 | H8 | 120.0° | 120.1° |
| C8 | C6 | N | H9 | 47.6° | 176.1° |
| C8 | C6 | C9 | H17 | 172.2° | 60.0° |
| C8 | C6 | C9 | H18 | 67.4° | 180.0° |
| C6 | N | C5 | H9 | 120.7° | 124.0° |
| C6 | N | C5 | C4 | 178.2° | 180.0° |
| C6 | N | C5 | H1 | 61.5° | 60.0° |
| C6 | N | C5 | H2 | 58.0° | 60.1° |
| N | C6 | C7 | H3 | 65.0° | 60.0° |
| N | C6 | C7 | H4 | 55.0° | 180.0° |
| N | C6 | C7 | H5 | 175.0° | 60.0° |
| N | C6 | C8 | H6 | 61.9° | 60.0° |
| N | C6 | C8 | H7 | 178.1° | 180.0° |
| N | C6 | C8 | H8 | 58.2° | 60.0° |
| N | C6 | C9 | H17 | 52.0° | 60.0° |
| N | C6 | C9 | H18 | 172.4° | 60.0° |
| C7 | C6 | N | C5 | 50.0° | 60.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C7 | C6 | C8 | H6 | 62.6° | 180.0° |
| C7 | C6 | C8 | H7 | 57.4° | 60.0° |
| C7 | C6 | C8 | H8 | 177.4° | 60.0° |
| C7 | C6 | N | H9 | 170.7° | 64.0° |
| C7 | C6 | C9 | H17 | 67.4° | 180.0° |
| C7 | C6 | C9 | H18 | 53.0° | 60.0° |
| S | C3 | C2 | H16 | 180.0° | 179.8° |
| C3 | S | C4 | C5 | 173.3° | 180.0° |
| C3 | S | C4 | C1 | 2.4° | 0.3° |
| S | C3 | C2 | C1 | 1.7° | 0.2° |
| S | C3 | C2 | H15 | 178.3° | 179.8° |
| S | C4 | C5 | N | 73.1° | 90.3° |
| C4 | S | C3 | C2 | 2.4° | 0.3° |
| S | C4 | C5 | C1 | 175.1° | 179.7° |
| S | C4 | C1 | C2 | 2.0° | 0.2° |
| S | C4 | C1 | C | 179.4° | 179.7° |
| S | C4 | C5 | H1 | 166.7° | 29.7° |
| S | C4 | C5 | H2 | 47.1° | 149.7° |
| C4 | S | C3 | H16 | 177.6° | 179.9° |
| N | C5 | C4 | H1 | 120.2° | 120.0° |
| N | C5 | C4 | H2 | 120.2° | 120.0° |
| N | C5 | C4 | C1 | 111.8° | 89.9° |
| N | C5 | H1 | H2 | 119.2° | 120.0° |
| C3 | C2 | C1 | C4 | 0.2° | 0.0° |
| C3 | C2 | C1 | H15 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.0° | 179.9° |
| C5 | C4 | C1 | C2 | 173.4° | 180.0° |
| C5 | C4 | C1 | C | 5.2° | 0.1° |
| C4 | C5 | H1 | H2 | 119.3° | 120.0° |
| C4 | C5 | N | H9 | 57.6° | 56.0° |
| C4 | C1 | C2 | C | 178.8° | 179.9° |
| C1 | C4 | C5 | H1 | 8.4° | 150.1° |
| C1 | C4 | C5 | H2 | 127.9° | 30.0° |
| C4 | C1 | C | H11 | 89.1° | 90.0° |
| C4 | C1 | C | H12 | 150.9° | 150.0° |
| C4 | C1 | C | H13 | 30.9° | 30.0° |
| C4 | C1 | C2 | H15 | 179.8° | 180.0° |
| C2 | C1 | C | H11 | 89.4° | 89.9° |
| C2 | C1 | C | H12 | 30.6° | 30.1° |
| C2 | C1 | C | H13 | 150.6° | 150.1° |
| C1 | C2 | C3 | H16 | 178.3° | 179.9° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C | C1 | C2 | H15 | 1.0° | 0.1° |
| H1 | C5 | N | H9 | 177.8° | 63.9° |
| H2 | C5 | N | H9 | 62.7° | 176.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H6 | C8 | H7 | H8 | 120.0° | 119.9° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | O | C9 | H17 | 60.2° | 60.0° |
| H14 | O | C9 | H18 | 60.2° | 60.0° |
| H15 | C2 | C3 | H16 | 1.7° | 0.1° |
