L7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.44Å | |
| C13 | N4 | sing | 1.46Å | 1.47Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| S | N4 | sing | 1.66Å | 1.63Å | |
| S | N3 | sing | 1.66Å | 1.62Å | |
| N4 | C14 | sing | 1.47Å | 1.48Å | |
| C11 | N3 | sing | 1.48Å | 1.47Å | |
| C11 | C10 | sing | 1.54Å | 1.52Å | |
| N3 | C12 | sing | 1.48Å | 1.48Å | |
| C12 | C10 | sing | 1.54Å | 1.51Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| F | C2 | sing | 1.35Å | 1.34Å | |
| C | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C9 | C6 | sing | 1.40Å | 1.48Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.35Å | |
| C8 | N | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O | 108.6° | 123.2° |
| O1 | S | N4 | 111.1° | 106.4° |
| O1 | S | N3 | 111.3° | 106.4° |
| C13 | N4 | S | 110.9° | 120.0° |
| C13 | N4 | C14 | 109.6° | 120.0° |
| N4 | C13 | H16 | 109.5° | 109.5° |
| N4 | C13 | H17 | 109.5° | 109.5° |
| N4 | C13 | H18 | 109.5° | 109.5° |
| O | S | N4 | 109.3° | 106.4° |
| O | S | N3 | 109.4° | 106.4° |
| N4 | S | N3 | 107.1° | 107.2° |
| S | N4 | C14 | 113.2° | 120.0° |
| S | N3 | C11 | 119.0° | 134.4° |
| S | N3 | C12 | 119.0° | 134.5° |
| N4 | C14 | H13 | 109.5° | 109.4° |
| N4 | C14 | H14 | 109.5° | 109.4° |
| N4 | C14 | H15 | 109.5° | 109.5° |
| N3 | C11 | C10 | 87.3° | 86.0° |
| C11 | N3 | C12 | 90.6° | 91.1° |
| N3 | C11 | H11 | 114.7° | 113.8° |
| N3 | C11 | H12 | 114.7° | 113.8° |
| C11 | C10 | C12 | 87.8° | 86.4° |
| C11 | C10 | C9 | 110.1° | 113.7° |
| C11 | C10 | H8 | 114.4° | 113.7° |
| C10 | C11 | H11 | 114.7° | 113.7° |
| C10 | C11 | H12 | 114.7° | 113.9° |
| N3 | C12 | C10 | 87.3° | 86.1° |
| N3 | C12 | H9 | 114.7° | 113.8° |
| N3 | C12 | H10 | 114.7° | 113.9° |
| C12 | C10 | C9 | 112.3° | 113.7° |
| C12 | C10 | H8 | 114.5° | 113.8° |
| C10 | C12 | H9 | 114.7° | 113.8° |
| C10 | C12 | H10 | 114.7° | 113.8° |
| C | C1 | C2 | 119.5° | 120.1° |
| C1 | C | C5 | 119.4° | 119.9° |
| C | C1 | H1 | 120.2° | 119.9° |
| C1 | C | H4 | 120.3° | 120.1° |
| C1 | C2 | F | 119.8° | 119.9° |
| C1 | C2 | C3 | 121.0° | 120.2° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C10 | C9 | N2 | 120.6° | 120.5° |
| C10 | C9 | C6 | 122.5° | 120.5° |
| C9 | C10 | H8 | 114.8° | 112.9° |
| F | C2 | C3 | 119.2° | 119.9° |
| C | C5 | C6 | 120.5° | 120.1° |
| C | C5 | C4 | 120.9° | 119.8° |
| C5 | C | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C2 | C3 | H2 | 120.2° | 120.0° |
| N2 | C9 | C6 | 116.9° | 119.1° |
| C9 | N2 | C8 | 121.5° | 120.8° |
| C9 | C6 | C5 | 119.7° | 120.9° |
| C9 | C6 | C7 | 118.5° | 118.3° |
| C6 | C5 | C4 | 118.6° | 120.1° |
| C5 | C6 | C7 | 121.8° | 120.8° |
| C5 | C4 | C3 | 119.5° | 119.9° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| N2 | C8 | N1 | 119.4° | 119.0° |
| N2 | C8 | N | 121.1° | 121.9° |
| C4 | C3 | H2 | 120.2° | 120.0° |
| C3 | C4 | H3 | 120.2° | 120.0° |
| C6 | C7 | N | 120.1° | 119.1° |
| C6 | C7 | H7 | 119.9° | 120.4° |
| N1 | C8 | N | 119.4° | 119.1° |
| C8 | N1 | H5 | 109.5° | 120.0° |
| C8 | N1 | H6 | 109.5° | 120.0° |
| C8 | N | C7 | 121.9° | 120.8° |
| N | C7 | H7 | 120.0° | 120.5° |
| H5 | N1 | H6 | 109.5° | 120.0° |
| H9 | C12 | H10 | 109.5° | 113.0° |
| H11 | C11 | H12 | 109.5° | 113.1° |
| H13 | C14 | H14 | 109.4° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H18 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | N4 | C13 | 32.8° | 23.6° |
| O1 | S | O | N4 | 121.4° | 122.9° |
| O1 | S | O | N3 | 121.7° | 123.0° |
| O1 | S | N4 | N3 | 121.8° | 113.5° |
| O1 | S | N4 | C14 | 90.8° | 156.5° |
| O1 | S | N3 | C11 | 15.4° | 156.4° |
| O1 | S | N3 | C12 | 124.1° | 23.5° |
| C13 | N4 | S | O | 87.0° | 156.5° |
| C13 | N4 | S | C14 | 123.7° | 180.0° |
| C13 | N4 | S | N3 | 154.6° | 90.0° |
| C13 | N4 | C14 | H13 | 180.0° | 90.0° |
| C13 | N4 | C14 | H14 | 60.0° | 30.0° |
| C13 | N4 | C14 | H15 | 60.0° | 150.0° |
| N4 | C13 | H16 | H17 | 120.0° | 120.1° |
| N4 | C13 | H16 | H18 | 120.0° | 120.0° |
| N4 | C13 | H17 | H18 | 120.0° | 120.0° |
| O | S | N4 | N3 | 118.4° | 113.6° |
| O | S | N4 | C14 | 149.3° | 23.5° |
| O | S | N3 | C11 | 104.7° | 23.4° |
| O | S | N3 | C12 | 4.1° | 156.5° |
| N4 | S | N3 | C11 | 137.0° | 90.2° |
| N4 | S | N3 | C12 | 114.2° | 90.0° |
| S | N4 | C14 | H13 | 55.6° | 90.0° |
| S | N4 | C14 | H14 | 64.4° | 150.0° |
| S | N4 | C14 | H15 | 175.6° | 30.0° |
| S | N4 | C13 | H16 | 180.0° | 89.9° |
| S | N4 | C13 | H17 | 60.0° | 150.0° |
| S | N4 | C13 | H18 | 60.0° | 30.0° |
| N3 | S | N4 | C14 | 31.0° | 90.0° |
| S | N3 | C11 | C12 | 124.0° | 179.9° |
| S | N3 | C11 | C10 | 144.2° | 155.3° |
| S | N3 | C12 | C10 | 144.2° | 155.3° |
| S | N3 | C12 | H9 | 99.8° | 41.0° |
| S | N3 | C12 | H10 | 28.2° | 90.4° |
| S | N3 | C11 | H11 | 28.2° | 90.5° |
| S | N3 | C11 | H12 | 99.8° | 41.0° |
| N4 | C14 | H13 | H14 | 120.0° | 119.9° |
| N4 | C14 | H13 | H15 | 120.0° | 120.0° |
| N4 | C14 | H14 | H15 | 120.0° | 120.0° |
| C14 | N4 | C13 | H16 | 54.2° | 90.0° |
| C14 | N4 | C13 | H17 | 65.7° | 30.0° |
| C14 | N4 | C13 | H18 | 174.3° | 150.0° |
| N3 | C11 | C10 | H11 | 116.0° | 114.2° |
| N3 | C11 | C10 | H12 | 116.0° | 114.3° |
| N3 | C11 | C10 | C12 | 19.7° | 23.5° |
| N3 | C11 | C10 | C9 | 93.2° | 137.9° |
| N3 | C11 | C10 | H8 | 135.7° | 90.9° |
| C11 | N3 | C12 | H9 | 136.2° | 138.8° |
| C11 | N3 | C12 | H10 | 95.8° | 89.8° |
| N3 | C11 | H11 | H12 | 130.6° | 131.8° |
| C11 | C10 | C12 | C9 | 110.8° | 114.4° |
| C11 | C10 | C12 | H8 | 115.9° | 114.4° |
| C11 | C10 | C9 | H8 | 130.9° | 131.6° |
| C11 | C10 | C9 | N2 | 52.4° | 38.7° |
| C11 | C10 | C9 | C6 | 126.6° | 141.2° |
| C11 | C10 | C12 | H9 | 135.6° | 137.9° |
| C11 | C10 | C12 | H10 | 96.4° | 90.9° |
| C10 | C11 | H11 | H12 | 130.6° | 131.9° |
| N3 | C12 | C10 | H9 | 116.0° | 114.3° |
| N3 | C12 | C10 | H10 | 116.0° | 114.4° |
| N3 | C12 | C10 | C9 | 91.2° | 138.0° |
| N3 | C12 | C10 | H8 | 135.5° | 90.8° |
| N3 | C12 | H9 | H10 | 130.6° | 131.8° |
| C12 | N3 | C11 | H11 | 95.9° | 89.6° |
| C12 | N3 | C11 | H12 | 136.2° | 138.9° |
| C12 | C10 | C9 | H8 | 133.1° | 131.6° |
| C12 | C10 | C9 | N2 | 43.7° | 58.1° |
| C12 | C10 | C9 | C6 | 137.4° | 122.0° |
| C10 | C12 | H9 | H10 | 130.6° | 131.7° |
| C12 | C10 | C11 | H11 | 96.3° | 90.7° |
| C12 | C10 | C11 | H12 | 135.7° | 137.8° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | F | 180.0° | 180.0° |
| C1 | C | C5 | H4 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.2° | 0.4° |
| C1 | C | C5 | C6 | 179.2° | 179.9° |
| C1 | C | C5 | C4 | 0.7° | 0.2° |
| C1 | C2 | F | C3 | 179.8° | 179.7° |
| C2 | C1 | C | C5 | 0.3° | 0.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.3° |
| C1 | C2 | C3 | H2 | 179.7° | 179.7° |
| C2 | C1 | C | H4 | 179.7° | 180.0° |
| C10 | C9 | N2 | C6 | 179.0° | 179.9° |
| C10 | C9 | C6 | C5 | 1.4° | 0.1° |
| C10 | C9 | N2 | C8 | 179.9° | 180.0° |
| C10 | C9 | C6 | C7 | 179.9° | 179.8° |
| C9 | C10 | C12 | H9 | 24.8° | 107.7° |
| C9 | C10 | C12 | H10 | 152.8° | 23.5° |
| C9 | C10 | C11 | H11 | 150.7° | 23.7° |
| C9 | C10 | C11 | H12 | 22.8° | 107.8° |
| F | C2 | C3 | C4 | 179.9° | 179.9° |
| F | C2 | C1 | H1 | 0.0° | 0.1° |
| F | C2 | C3 | H2 | 0.1° | 0.0° |
| C | C5 | C6 | C9 | 64.8° | 50.0° |
| C | C5 | C6 | C4 | 178.5° | 179.7° |
| C | C5 | C4 | C3 | 0.6° | 0.3° |
| C | C5 | C6 | C7 | 116.5° | 129.7° |
| C5 | C | C1 | H1 | 179.7° | 179.9° |
| C | C5 | C4 | H3 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.8° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| N2 | C9 | C6 | C5 | 179.6° | 180.0° |
| N2 | C9 | C6 | C7 | 0.9° | 0.3° |
| C9 | N2 | C8 | N1 | 179.8° | 180.0° |
| C9 | N2 | C8 | N | 0.3° | 0.0° |
| N2 | C9 | C10 | H8 | 176.8° | 170.3° |
| C9 | C6 | C5 | C7 | 178.7° | 179.7° |
| C9 | C6 | C5 | C4 | 113.8° | 130.3° |
| C6 | C9 | N2 | C8 | 0.9° | 0.0° |
| C9 | C6 | C7 | N | 0.4° | 0.6° |
| C9 | C6 | C7 | H7 | 179.6° | 179.7° |
| C6 | C9 | C10 | H8 | 4.3° | 9.6° |
| C6 | C5 | C4 | C3 | 179.1° | 180.0° |
| C5 | C6 | C7 | N | 179.1° | 179.7° |
| C6 | C5 | C4 | H3 | 0.9° | 0.1° |
| C6 | C5 | C | H4 | 0.8° | 0.0° |
| C5 | C6 | C7 | H7 | 0.9° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 64.9° | 50.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C | H4 | 179.3° | 179.7° |
| N2 | C8 | N1 | N | 179.9° | 180.0° |
| N2 | C8 | N | C7 | 0.2° | 0.2° |
| N2 | C8 | N1 | H5 | 0.0° | 0.1° |
| N2 | C8 | N1 | H6 | 120.0° | 180.0° |
| C6 | C7 | N | C8 | 0.2° | 0.5° |
| C6 | C7 | N | H7 | 180.0° | 179.8° |
| N1 | C8 | N | C7 | 179.7° | 179.7° |
| C8 | N1 | H5 | H6 | 120.0° | 179.9° |
| N | C8 | N1 | H5 | 179.9° | 180.0° |
| N | C8 | N1 | H6 | 60.1° | 0.1° |
| C8 | N | C7 | H7 | 179.9° | 179.7° |
| H1 | C1 | C | H4 | 0.3° | 0.2° |
| H2 | C3 | C4 | H3 | 0.0° | 0.1° |
| H8 | C10 | C12 | H9 | 108.5° | 23.5° |
| H8 | C10 | C12 | H10 | 19.5° | 154.7° |
| H8 | C10 | C11 | H11 | 19.7° | 154.8° |
| H8 | C10 | C11 | H12 | 108.3° | 23.3° |
| H13 | C14 | H14 | H15 | 120.0° | 120.1° |
| H16 | C13 | H17 | H18 | 120.0° | 119.9° |
