L7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | S | sing | 1.81Å | 1.66Å | |
| N2 | S | sing | 1.66Å | 1.63Å | |
| N2 | C12 | sing | 1.47Å | 1.48Å | |
| N2 | C11 | sing | 1.47Å | 1.48Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| F | C3 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C5 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C6 | doub | 1.40Å | 1.50Å | Aromatic |
| C9 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C | C6 | sing | 1.48Å | 1.49Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.35Å | |
| C7 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | S | N2 | 110.5° | 104.4° |
| C13 | S | O1 | 107.3° | 110.5° |
| C13 | S | O | 108.9° | 110.5° |
| S | C13 | H1 | 109.5° | 109.5° |
| S | C13 | H2 | 109.5° | 109.5° |
| S | C13 | H3 | 109.5° | 109.5° |
| S | N2 | C12 | 116.4° | 136.1° |
| S | N2 | C11 | 115.9° | 136.0° |
| N2 | S | O1 | 109.2° | 104.3° |
| N2 | S | O | 112.8° | 104.3° |
| C12 | N2 | C11 | 89.7° | 87.9° |
| N2 | C12 | C10 | 91.8° | 88.1° |
| N2 | C12 | H6 | 113.7° | 113.4° |
| N2 | C12 | H7 | 113.7° | 113.4° |
| N2 | C11 | C10 | 91.7° | 88.0° |
| N2 | C11 | H4 | 113.7° | 113.5° |
| N2 | C11 | H5 | 113.7° | 113.5° |
| O1 | S | O | 107.9° | 121.1° |
| C12 | C10 | C11 | 86.3° | 83.4° |
| C12 | C10 | C9 | 114.2° | 114.3° |
| C10 | C12 | H6 | 113.7° | 113.4° |
| C10 | C12 | H7 | 113.7° | 113.5° |
| C12 | C10 | H8 | 111.9° | 114.0° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | C | 120.0° | 119.9° |
| C4 | C5 | H12 | 120.0° | 120.0° |
| C5 | C4 | H13 | 119.7° | 120.0° |
| C4 | C3 | F | 120.5° | 119.9° |
| C4 | C3 | C2 | 119.4° | 120.1° |
| C3 | C4 | H13 | 119.8° | 119.9° |
| F | C3 | C2 | 120.1° | 119.9° |
| C11 | C10 | C9 | 117.5° | 114.2° |
| C10 | C11 | H4 | 113.7° | 113.4° |
| C10 | C11 | H5 | 113.7° | 113.5° |
| C11 | C10 | H8 | 111.9° | 114.2° |
| C10 | C9 | C6 | 123.0° | 120.4° |
| C10 | C9 | N1 | 120.4° | 120.5° |
| C9 | C10 | H8 | 112.5° | 113.5° |
| C5 | C | C6 | 120.2° | 120.1° |
| C5 | C | C1 | 119.5° | 119.8° |
| C | C5 | H12 | 120.0° | 120.1° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | H14 | 119.9° | 119.9° |
| C6 | C9 | N1 | 116.6° | 119.0° |
| C9 | C6 | C | 123.6° | 120.8° |
| C9 | C6 | C7 | 118.3° | 118.3° |
| C9 | N1 | C8 | 121.5° | 120.9° |
| C6 | C | C1 | 120.3° | 120.1° |
| C | C6 | C7 | 118.2° | 120.8° |
| C | C1 | C2 | 120.5° | 119.9° |
| C | C1 | H15 | 119.8° | 120.0° |
| C1 | C2 | H14 | 120.0° | 119.9° |
| C2 | C1 | H15 | 119.8° | 120.1° |
| C6 | C7 | N | 120.5° | 119.0° |
| C6 | C7 | H11 | 119.7° | 120.5° |
| N1 | C8 | N | 122.0° | 121.9° |
| N1 | C8 | N3 | 118.9° | 119.1° |
| N | C8 | N3 | 119.1° | 119.1° |
| C8 | N | C7 | 121.1° | 120.9° |
| C8 | N3 | H9 | 109.5° | 120.0° |
| C8 | N3 | H10 | 109.5° | 120.0° |
| N | C7 | H11 | 119.8° | 120.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.4° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 112.8° |
| H6 | C12 | H7 | 109.5° | 112.8° |
| H9 | N3 | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | S | N2 | O1 | 117.8° | 116.1° |
| C13 | S | N2 | O | 122.2° | 116.0° |
| C13 | S | N2 | C12 | 85.3° | 90.0° |
| C13 | S | N2 | C11 | 171.2° | 89.7° |
| C13 | S | O1 | O | 117.2° | 131.5° |
| S | C13 | H1 | H2 | 120.0° | 120.0° |
| S | C13 | H1 | H3 | 120.0° | 120.0° |
| S | C13 | H2 | H3 | 120.0° | 120.0° |
| S | N2 | C12 | C11 | 119.0° | 179.8° |
| N2 | S | O1 | O | 123.0° | 116.8° |
| S | N2 | C12 | C10 | 124.0° | 152.8° |
| S | N2 | C11 | C10 | 124.4° | 152.9° |
| N2 | S | C13 | H1 | 180.0° | 60.0° |
| N2 | S | C13 | H2 | 60.0° | 60.0° |
| N2 | S | C13 | H3 | 60.0° | 180.0° |
| S | N2 | C11 | H4 | 7.5° | 92.4° |
| S | N2 | C11 | H5 | 118.7° | 38.1° |
| S | N2 | C12 | H6 | 119.1° | 38.0° |
| S | N2 | C12 | H7 | 7.1° | 92.3° |
| C12 | N2 | S | O1 | 156.9° | 26.0° |
| C12 | N2 | S | O | 36.9° | 154.0° |
| N2 | C12 | C10 | H6 | 116.9° | 114.8° |
| N2 | C12 | C10 | H7 | 116.9° | 114.8° |
| C12 | N2 | C11 | C10 | 5.0° | 26.9° |
| N2 | C12 | C10 | C9 | 123.5° | 139.5° |
| C12 | N2 | C11 | H4 | 111.9° | 87.9° |
| C12 | N2 | C11 | H5 | 121.9° | 141.7° |
| N2 | C12 | H6 | H7 | 128.4° | 130.7° |
| N2 | C12 | C10 | H8 | 107.3° | 87.7° |
| C11 | N2 | S | O1 | 53.4° | 154.3° |
| C11 | N2 | S | O | 66.7° | 26.4° |
| N2 | C11 | C10 | H4 | 116.9° | 114.8° |
| N2 | C11 | C10 | H5 | 116.9° | 114.8° |
| N2 | C11 | C10 | C9 | 120.3° | 139.6° |
| N2 | C11 | H4 | H5 | 128.4° | 130.8° |
| C11 | N2 | C12 | H6 | 121.9° | 141.7° |
| C11 | N2 | C12 | H7 | 111.9° | 87.9° |
| N2 | C11 | C10 | H8 | 107.3° | 87.5° |
| O1 | S | C13 | H1 | 61.0° | 51.6° |
| O1 | S | C13 | H2 | 179.0° | 171.7° |
| O1 | S | C13 | H3 | 59.0° | 68.4° |
| O | S | C13 | H1 | 55.6° | 171.6° |
| O | S | C13 | H2 | 64.5° | 51.6° |
| O | S | C13 | H3 | 175.5° | 68.4° |
| C12 | C10 | C11 | C9 | 115.5° | 113.8° |
| C12 | C10 | C11 | H8 | 112.2° | 113.3° |
| C12 | C10 | C9 | H8 | 129.0° | 133.0° |
| C12 | C10 | C9 | C6 | 112.6° | 146.2° |
| C12 | C10 | C9 | N1 | 66.9° | 34.0° |
| C12 | C10 | C11 | H4 | 112.0° | 88.9° |
| C12 | C10 | C11 | H5 | 121.7° | 140.7° |
| C10 | C12 | H6 | H7 | 128.4° | 130.7° |
| C5 | C4 | C3 | H13 | 180.0° | 180.0° |
| C5 | C4 | C3 | F | 179.6° | 180.0° |
| C4 | C5 | C | H12 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C | C6 | 179.6° | 180.0° |
| C4 | C5 | C | C1 | 0.8° | 0.3° |
| C4 | C3 | F | C2 | 179.7° | 180.0° |
| C3 | C4 | C5 | C | 0.3° | 0.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C3 | C4 | C5 | H12 | 179.7° | 180.0° |
| C4 | C3 | C2 | H14 | 179.9° | 180.0° |
| F | C3 | C2 | C1 | 179.7° | 179.8° |
| F | C3 | C4 | H13 | 0.4° | 0.0° |
| F | C3 | C2 | H14 | 0.3° | 0.0° |
| C11 | C10 | C9 | H8 | 132.1° | 133.2° |
| C11 | C10 | C9 | C6 | 148.5° | 120.0° |
| C11 | C10 | C9 | N1 | 32.1° | 59.7° |
| C10 | C11 | H4 | H5 | 128.4° | 130.8° |
| C11 | C10 | C12 | H6 | 121.8° | 140.7° |
| C11 | C10 | C12 | H7 | 112.0° | 88.9° |
| C10 | C9 | C6 | N1 | 179.5° | 179.8° |
| C10 | C9 | C6 | C | 0.2° | 0.0° |
| C10 | C9 | C6 | C7 | 179.9° | 179.8° |
| C10 | C9 | N1 | C8 | 179.9° | 180.0° |
| C9 | C10 | C11 | H4 | 3.4° | 24.9° |
| C9 | C10 | C11 | H5 | 122.8° | 105.6° |
| C9 | C10 | C12 | H6 | 119.6° | 105.7° |
| C9 | C10 | C12 | H7 | 6.6° | 24.7° |
| C5 | C | C6 | C9 | 59.0° | 49.7° |
| C5 | C | C6 | C1 | 178.7° | 179.7° |
| C5 | C | C1 | C2 | 1.0° | 0.5° |
| C5 | C | C6 | C7 | 121.1° | 130.4° |
| C | C5 | C4 | H13 | 179.7° | 180.0° |
| C5 | C | C1 | H15 | 179.0° | 179.8° |
| C3 | C2 | C1 | C | 0.6° | 0.5° |
| C3 | C2 | C1 | H14 | 180.0° | 179.8° |
| C2 | C3 | C4 | H13 | 179.9° | 179.9° |
| C3 | C2 | C1 | H15 | 179.4° | 179.8° |
| C9 | C6 | C | C7 | 179.9° | 179.9° |
| C9 | C6 | C | C1 | 122.3° | 130.0° |
| C6 | C9 | N1 | C8 | 0.4° | 0.2° |
| C9 | C6 | C7 | N | 0.2° | 0.4° |
| C6 | C9 | C10 | H8 | 16.4° | 13.2° |
| C9 | C6 | C7 | H11 | 179.8° | 179.8° |
| N1 | C9 | C6 | C | 179.7° | 179.7° |
| N1 | C9 | C6 | C7 | 0.4° | 0.4° |
| C9 | N1 | C8 | N | 0.2° | 0.0° |
| C9 | N1 | C8 | N3 | 179.8° | 180.0° |
| N1 | C9 | C10 | H8 | 164.2° | 167.1° |
| C6 | C | C1 | C2 | 179.7° | 179.8° |
| C | C6 | C7 | N | 179.9° | 179.8° |
| C | C6 | C7 | H11 | 0.1° | 0.1° |
| C6 | C | C5 | H12 | 0.4° | 0.0° |
| C6 | C | C1 | H15 | 0.3° | 0.0° |
| C | C1 | C2 | H15 | 180.0° | 179.7° |
| C1 | C | C6 | C7 | 57.6° | 49.8° |
| C1 | C | C5 | H12 | 179.2° | 179.8° |
| C | C1 | C2 | H14 | 179.4° | 179.7° |
| C6 | C7 | N | C8 | 0.1° | 0.2° |
| C6 | C7 | N | H11 | 180.0° | 179.9° |
| N1 | C8 | N | N3 | 180.0° | 180.0° |
| N1 | C8 | N | C7 | 0.1° | 0.0° |
| N1 | C8 | N3 | H9 | 0.0° | 0.0° |
| N1 | C8 | N3 | H10 | 120.0° | 180.0° |
| N | C8 | N3 | H9 | 180.0° | 180.0° |
| N | C8 | N3 | H10 | 60.0° | 0.0° |
| C8 | N | C7 | H11 | 179.9° | 180.0° |
| N3 | C8 | N | C7 | 179.9° | 180.0° |
| C8 | N3 | H9 | H10 | 120.0° | 180.0° |
| H1 | C13 | H2 | H3 | 119.9° | 120.0° |
| H4 | C11 | C10 | H8 | 135.8° | 157.8° |
| H5 | C11 | C10 | H8 | 9.6° | 27.3° |
| H6 | C12 | C10 | H8 | 9.6° | 27.1° |
| H7 | C12 | C10 | H8 | 135.8° | 157.5° |
| H12 | C5 | C4 | H13 | 0.3° | 0.0° |
| H14 | C2 | C1 | H15 | 0.6° | 0.0° |
