1LT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.55Å | 1.51Å | |
| C5 | C4 | sing | 1.55Å | 1.52Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N3 | C8 | sing | 1.35Å | 1.33Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.35Å | 1.38Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C3 | sing | 1.35Å | 1.40Å | |
| N1 | C2 | sing | 1.39Å | 1.38Å | |
| C3 | O | doub | 1.22Å | 1.22Å | |
| N | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.75Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | C18 | sing | 1.53Å | 1.63Å | |
| F1 | C18 | sing | 1.40Å | 1.33Å | |
| C18 | F | sing | 1.40Å | 1.33Å | |
| C18 | F2 | sing | 1.40Å | 1.33Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 106.0° | 101.4° |
| C5 | C6 | C7 | 105.3° | 103.0° |
| C5 | C6 | H17 | 110.5° | 110.7° |
| C5 | C6 | H18 | 110.5° | 110.8° |
| C6 | C5 | H19 | 110.3° | 111.0° |
| C6 | C5 | H20 | 110.4° | 111.0° |
| C5 | C4 | N2 | 103.6° | 104.7° |
| C4 | C5 | H19 | 110.3° | 111.2° |
| C4 | C5 | H20 | 110.3° | 110.9° |
| C5 | C4 | H21 | 110.9° | 110.4° |
| C5 | C4 | H22 | 110.9° | 110.3° |
| C6 | C7 | N2 | 103.8° | 107.3° |
| C6 | C7 | C8 | 112.4° | 109.9° |
| C6 | C7 | H14 | 108.7° | 110.0° |
| C7 | C6 | H17 | 110.5° | 110.8° |
| C7 | C6 | H18 | 110.5° | 110.7° |
| C4 | N2 | C7 | 112.7° | 108.7° |
| C4 | N2 | C3 | 127.3° | 125.6° |
| N2 | C4 | H21 | 110.9° | 110.7° |
| N2 | C4 | H22 | 110.9° | 110.2° |
| N3 | C8 | C7 | 116.4° | 120.0° |
| N3 | C8 | O1 | 123.1° | 120.0° |
| C8 | N3 | H15 | 120.0° | 120.0° |
| C8 | N3 | H16 | 120.0° | 120.0° |
| C7 | N2 | C3 | 120.0° | 125.7° |
| N2 | C7 | C8 | 113.6° | 109.9° |
| N2 | C7 | H14 | 109.5° | 109.9° |
| N2 | C3 | N1 | 117.2° | 120.0° |
| N2 | C3 | O | 120.9° | 120.0° |
| C7 | C8 | O1 | 120.4° | 120.0° |
| C8 | C7 | H14 | 108.7° | 109.8° |
| C3 | N1 | C2 | 124.3° | 120.0° |
| N1 | C3 | O | 121.9° | 120.0° |
| C3 | N1 | H13 | 117.8° | 120.0° |
| N1 | C2 | N | 120.2° | 124.8° |
| N1 | C2 | S | 123.9° | 124.8° |
| C2 | N1 | H13 | 117.9° | 120.0° |
| C2 | N | C1 | 110.5° | 117.1° |
| N | C2 | S | 115.9° | 110.3° |
| N | C1 | C | 118.5° | 122.9° |
| N | C1 | C9 | 115.5° | 114.3° |
| C2 | S | C9 | 88.6° | 90.4° |
| C | C1 | C9 | 126.0° | 122.9° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C9 | S | 109.5° | 107.9° |
| C1 | C9 | C10 | 134.0° | 126.0° |
| S | C9 | C10 | 116.5° | 126.1° |
| C9 | C10 | C11 | 121.4° | 120.9° |
| C9 | C10 | C14 | 119.5° | 120.9° |
| C11 | C10 | C14 | 119.0° | 118.1° |
| C10 | C11 | C12 | 118.5° | 119.0° |
| C10 | C11 | H1 | 120.7° | 120.5° |
| C10 | C14 | C13 | 118.1° | 119.0° |
| C10 | C14 | H3 | 121.0° | 120.5° |
| C11 | C12 | N4 | 123.7° | 120.9° |
| C12 | C11 | H1 | 120.8° | 120.5° |
| C11 | C12 | H2 | 118.1° | 119.5° |
| C14 | C13 | N4 | 122.9° | 120.9° |
| C14 | C13 | C15 | 121.5° | 119.6° |
| C13 | C14 | H3 | 121.0° | 120.5° |
| C12 | N4 | C13 | 117.6° | 122.1° |
| N4 | C12 | H2 | 118.1° | 119.6° |
| N4 | C13 | C15 | 115.6° | 119.5° |
| C13 | C15 | C16 | 110.9° | 109.5° |
| C13 | C15 | C17 | 109.9° | 109.5° |
| C13 | C15 | C18 | 110.1° | 109.4° |
| C16 | C15 | C17 | 110.5° | 109.5° |
| C16 | C15 | C18 | 107.1° | 109.4° |
| C15 | C16 | H4 | 109.5° | 109.5° |
| C15 | C16 | H5 | 109.5° | 109.5° |
| C15 | C16 | H6 | 109.4° | 109.5° |
| C17 | C15 | C18 | 108.2° | 109.5° |
| C15 | C17 | H7 | 109.5° | 109.5° |
| C15 | C17 | H8 | 109.5° | 109.5° |
| C15 | C17 | H9 | 109.4° | 109.5° |
| C15 | C18 | F1 | 112.2° | 109.5° |
| C15 | C18 | F | 113.6° | 109.5° |
| C15 | C18 | F2 | 109.6° | 109.5° |
| F1 | C18 | F | 106.3° | 109.5° |
| F1 | C18 | F2 | 107.9° | 109.5° |
| F | C18 | F2 | 107.0° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H4 | C16 | H6 | 109.5° | 109.4° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H9 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H15 | N3 | H16 | 120.0° | 120.0° |
| H17 | C6 | H18 | 109.5° | 110.6° |
| H19 | C5 | H20 | 109.5° | 110.9° |
| H21 | C4 | H22 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H19 | 119.4° | 118.0° |
| C6 | C5 | C4 | H20 | 119.5° | 118.0° |
| C5 | C6 | C7 | H17 | 119.3° | 118.4° |
| C5 | C6 | C7 | H18 | 119.3° | 118.5° |
| C6 | C5 | C4 | N2 | 26.4° | 37.3° |
| C5 | C6 | C7 | N2 | 21.2° | 22.2° |
| C5 | C6 | C7 | C8 | 101.9° | 97.3° |
| C5 | C6 | C7 | H14 | 137.7° | 141.7° |
| C5 | C6 | H17 | H18 | 122.0° | 123.3° |
| C6 | C5 | H19 | H20 | 121.7° | 123.9° |
| C6 | C5 | C4 | H21 | 145.5° | 81.9° |
| C6 | C5 | C4 | H22 | 92.7° | 155.8° |
| C4 | C5 | C6 | C7 | 29.9° | 35.6° |
| C5 | C4 | N2 | H21 | 119.1° | 119.0° |
| C5 | C4 | N2 | H22 | 119.1° | 118.7° |
| C5 | C4 | N2 | C7 | 13.3° | 24.4° |
| C5 | C4 | N2 | C3 | 166.2° | 155.7° |
| C4 | C5 | C6 | H17 | 89.4° | 154.1° |
| C4 | C5 | C6 | H18 | 149.2° | 82.8° |
| C4 | C5 | H19 | H20 | 121.6° | 123.9° |
| C5 | C4 | H21 | H22 | 122.7° | 122.3° |
| C6 | C7 | N2 | C4 | 4.8° | 1.3° |
| C6 | C7 | C8 | N3 | 85.4° | 80.7° |
| C6 | C7 | N2 | C8 | 122.3° | 119.4° |
| C6 | C7 | N2 | H14 | 115.9° | 119.6° |
| C6 | C7 | N2 | C3 | 175.7° | 178.9° |
| C6 | C7 | C8 | H14 | 120.3° | 121.1° |
| C6 | C7 | C8 | O1 | 98.7° | 99.3° |
| C7 | C6 | H17 | H18 | 121.9° | 123.2° |
| C7 | C6 | C5 | H19 | 89.5° | 82.6° |
| C7 | C6 | C5 | H20 | 149.3° | 153.6° |
| C4 | N2 | C7 | C3 | 179.5° | 179.8° |
| C4 | N2 | C7 | C8 | 117.5° | 120.7° |
| C4 | N2 | C3 | N1 | 1.4° | 0.2° |
| C4 | N2 | C3 | O | 178.4° | 179.7° |
| C4 | N2 | C7 | H14 | 120.7° | 118.3° |
| N2 | C4 | C5 | H19 | 93.0° | 80.8° |
| N2 | C4 | C5 | H20 | 145.9° | 155.3° |
| N2 | C4 | H21 | H22 | 122.7° | 122.2° |
| N3 | C8 | C7 | N2 | 32.0° | 161.5° |
| N3 | C8 | C7 | O1 | 175.8° | 180.0° |
| N3 | C8 | C7 | H14 | 154.2° | 40.4° |
| C8 | N3 | H15 | H16 | 180.0° | 179.9° |
| N2 | C7 | C8 | H14 | 122.2° | 121.0° |
| N2 | C7 | C8 | O1 | 143.8° | 18.6° |
| C7 | N2 | C3 | N1 | 179.2° | 180.0° |
| C7 | N2 | C3 | O | 1.1° | 0.1° |
| N2 | C7 | C6 | H17 | 98.1° | 140.6° |
| N2 | C7 | C6 | H18 | 140.5° | 96.3° |
| C7 | N2 | C4 | H21 | 132.4° | 94.5° |
| C7 | N2 | C4 | H22 | 105.8° | 143.1° |
| C3 | N2 | C7 | C8 | 62.0° | 59.5° |
| N2 | C3 | N1 | O | 179.8° | 179.9° |
| N2 | C3 | N1 | C2 | 179.0° | 179.9° |
| N2 | C3 | N1 | H13 | 1.0° | 0.1° |
| C3 | N2 | C7 | H14 | 59.8° | 61.5° |
| C3 | N2 | C4 | H21 | 47.1° | 85.3° |
| C3 | N2 | C4 | H22 | 74.8° | 37.1° |
| C7 | C8 | N3 | H15 | 175.7° | 0.1° |
| C7 | C8 | N3 | H16 | 4.3° | 180.0° |
| C8 | C7 | C6 | H17 | 138.7° | 21.1° |
| C8 | C7 | C6 | H18 | 17.4° | 144.2° |
| O1 | C8 | C7 | H14 | 21.6° | 139.6° |
| O1 | C8 | N3 | H15 | 0.0° | 180.0° |
| O1 | C8 | N3 | H16 | 180.0° | 0.1° |
| C3 | N1 | C2 | H13 | 180.0° | 180.0° |
| C3 | N1 | C2 | N | 177.7° | 0.3° |
| C3 | N1 | C2 | S | 2.2° | 180.0° |
| C2 | N1 | C3 | O | 0.8° | 0.0° |
| N1 | C2 | N | S | 179.9° | 179.8° |
| N1 | C2 | N | C1 | 179.9° | 179.8° |
| N1 | C2 | S | C9 | 179.1° | 180.0° |
| O | C3 | N1 | H13 | 179.2° | 180.0° |
| C2 | N | C1 | C | 179.1° | 179.8° |
| C2 | N | C1 | C9 | 1.0° | 0.5° |
| N | C2 | S | C9 | 1.1° | 0.2° |
| N | C2 | N1 | H13 | 2.3° | 179.7° |
| C1 | N | C2 | S | 0.3° | 0.4° |
| N | C1 | C | C9 | 177.8° | 179.7° |
| N | C1 | C9 | S | 1.8° | 0.3° |
| N | C1 | C9 | C10 | 178.4° | 179.8° |
| N | C1 | C | H10 | 0.0° | 94.9° |
| N | C1 | C | H11 | 120.0° | 25.1° |
| N | C1 | C | H12 | 120.0° | 145.0° |
| C2 | S | C9 | C1 | 1.5° | 0.1° |
| C2 | S | C9 | C10 | 178.6° | 180.0° |
| S | C2 | N1 | H13 | 177.8° | 0.0° |
| C | C1 | C9 | S | 179.7° | 180.0° |
| C | C1 | C9 | C10 | 0.5° | 0.1° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C9 | S | C10 | 179.9° | 179.9° |
| C1 | C9 | C10 | C11 | 11.7° | 47.5° |
| C1 | C9 | C10 | C14 | 167.9° | 132.5° |
| C9 | C1 | C | H10 | 177.8° | 84.7° |
| C9 | C1 | C | H11 | 57.8° | 155.3° |
| C9 | C1 | C | H12 | 62.2° | 35.3° |
| S | C9 | C10 | C11 | 168.1° | 132.6° |
| S | C9 | C10 | C14 | 12.3° | 47.4° |
| C9 | C10 | C11 | C14 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 177.3° | 180.0° |
| C9 | C10 | C14 | C13 | 178.4° | 179.5° |
| C9 | C10 | C11 | H1 | 2.7° | 0.2° |
| C9 | C10 | C14 | H3 | 1.6° | 0.3° |
| C10 | C11 | C12 | H1 | 180.0° | 179.8° |
| C11 | C10 | C14 | C13 | 2.1° | 0.5° |
| C10 | C11 | C12 | N4 | 1.5° | 0.3° |
| C10 | C11 | C12 | H2 | 178.5° | 179.8° |
| C11 | C10 | C14 | H3 | 177.9° | 179.7° |
| C14 | C10 | C11 | C12 | 3.2° | 0.0° |
| C10 | C14 | C13 | H3 | 180.0° | 179.2° |
| C10 | C14 | C13 | N4 | 0.7° | 0.8° |
| C10 | C14 | C13 | C15 | 177.2° | 179.7° |
| C14 | C10 | C11 | H1 | 176.8° | 179.8° |
| C11 | C12 | N4 | H2 | 180.0° | 180.0° |
| C11 | C12 | N4 | C13 | 1.3° | 0.0° |
| C14 | C13 | N4 | C12 | 2.4° | 0.5° |
| C14 | C13 | N4 | C15 | 178.0° | 179.5° |
| C14 | C13 | C15 | C16 | 11.5° | 45.5° |
| C14 | C13 | C15 | C17 | 134.0° | 165.5° |
| C14 | C13 | C15 | C18 | 106.9° | 74.5° |
| C12 | N4 | C13 | C15 | 175.7° | 180.0° |
| N4 | C12 | C11 | H1 | 178.5° | 179.9° |
| N4 | C13 | C15 | C16 | 170.5° | 135.0° |
| N4 | C13 | C15 | C17 | 47.9° | 15.0° |
| N4 | C13 | C15 | C18 | 71.2° | 105.0° |
| C13 | N4 | C12 | H2 | 178.8° | 180.0° |
| N4 | C13 | C14 | H3 | 179.3° | 179.9° |
| C13 | C15 | C16 | C17 | 122.2° | 120.1° |
| C13 | C15 | C16 | C18 | 120.2° | 119.9° |
| C13 | C15 | C17 | C18 | 120.3° | 120.0° |
| C13 | C15 | C18 | F1 | 58.1° | 179.9° |
| C13 | C15 | C18 | F | 62.5° | 60.0° |
| C13 | C15 | C18 | F2 | 177.9° | 60.0° |
| C15 | C13 | C14 | H3 | 2.8° | 0.5° |
| C13 | C15 | C16 | H4 | 180.0° | 60.0° |
| C13 | C15 | C16 | H5 | 60.0° | 180.0° |
| C13 | C15 | C16 | H6 | 60.0° | 59.9° |
| C13 | C15 | C17 | H7 | 180.0° | 60.0° |
| C13 | C15 | C17 | H8 | 60.0° | 180.0° |
| C13 | C15 | C17 | H9 | 60.0° | 60.0° |
| C16 | C15 | C17 | C18 | 116.9° | 120.0° |
| C16 | C15 | C18 | F1 | 62.6° | 60.0° |
| C16 | C15 | C18 | F | 176.8° | 60.0° |
| C16 | C15 | C18 | F2 | 57.2° | 180.0° |
| C15 | C16 | H4 | H5 | 120.0° | 120.0° |
| C15 | C16 | H4 | H6 | 120.0° | 120.0° |
| C15 | C16 | H5 | H6 | 120.0° | 120.1° |
| C16 | C15 | C17 | H7 | 57.2° | 180.0° |
| C16 | C15 | C17 | H8 | 62.8° | 60.0° |
| C16 | C15 | C17 | H9 | 177.2° | 60.0° |
| C17 | C15 | C18 | F1 | 178.2° | 60.0° |
| C17 | C15 | C18 | F | 57.7° | 180.0° |
| C17 | C15 | C18 | F2 | 61.9° | 60.0° |
| C17 | C15 | C16 | H4 | 57.8° | 60.1° |
| C17 | C15 | C16 | H5 | 177.8° | 60.0° |
| C17 | C15 | C16 | H6 | 62.2° | 180.0° |
| C15 | C17 | H7 | H8 | 120.0° | 120.0° |
| C15 | C17 | H7 | H9 | 120.0° | 120.0° |
| C15 | C17 | H8 | H9 | 120.0° | 120.0° |
| C15 | C18 | F1 | F | 124.7° | 120.0° |
| C15 | C18 | F1 | F2 | 120.8° | 120.0° |
| C15 | C18 | F | F2 | 121.0° | 120.0° |
| C18 | C15 | C16 | H4 | 59.8° | 180.0° |
| C18 | C15 | C16 | H5 | 60.2° | 60.0° |
| C18 | C15 | C16 | H6 | 179.8° | 60.1° |
| C18 | C15 | C17 | H7 | 59.7° | 60.0° |
| C18 | C15 | C17 | H8 | 179.7° | 60.0° |
| C18 | C15 | C17 | H9 | 60.3° | 180.0° |
| F1 | C18 | F | F2 | 115.1° | 120.1° |
| H1 | C11 | C12 | H2 | 1.5° | 0.0° |
| H4 | C16 | H5 | H6 | 120.0° | 119.9° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H14 | C7 | C6 | H17 | 18.3° | 99.9° |
| H14 | C7 | C6 | H18 | 103.0° | 23.2° |
| H17 | C6 | C5 | H19 | 151.1° | 35.9° |
| H17 | C6 | C5 | H20 | 30.0° | 88.0° |
| H18 | C6 | C5 | H19 | 29.8° | 159.0° |
| H18 | C6 | C5 | H20 | 91.4° | 35.1° |
| H19 | C5 | C4 | H21 | 26.0° | 160.1° |
| H19 | C5 | C4 | H22 | 147.9° | 37.8° |
| H20 | C5 | C4 | H21 | 95.1° | 36.1° |
| H20 | C5 | C4 | H22 | 26.8° | 86.2° |
