L40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.38Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| N10 | C8 | sing | 1.35Å | 1.33Å | |
| C29 | C27 | sing | 1.51Å | 1.49Å | |
| O28 | C27 | doub | 1.21Å | 1.21Å | |
| C27 | C4 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
| C3 | C7 | doub | 1.36Å | 1.49Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.47Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.49Å | |
| C8 | O9 | doub | 1.22Å | 1.21Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | S18 | sing | 1.76Å | 1.60Å | |
| C7 | N6 | sing | 1.38Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C26 | sing | 1.51Å | 1.50Å | |
| O19 | S18 | doub | 1.42Å | 1.44Å | |
| S18 | N21 | sing | 1.66Å | 1.62Å | |
| S18 | O20 | doub | 1.42Å | 1.43Å | |
| N21 | C22 | sing | 1.47Å | 1.45Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C29 | H7 | sing | 1.09Å | 1.10Å | |
| C29 | H8 | sing | 1.09Å | 1.10Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 116.2° | 120.0° |
| C17 | C16 | C11 | 123.7° | 120.1° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.5° |
| C16 | C17 | H23 | 109.5° | 109.5° |
| C1 | C2 | C3 | 105.3° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 110.5° | 109.5° |
| C1 | C2 | H14 | 110.5° | 109.5° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C15 | C16 | C11 | 120.1° | 119.9° |
| C16 | C15 | H1 | 119.6° | 119.9° |
| C15 | C14 | C13 | 119.5° | 120.2° |
| C14 | C15 | H1 | 119.6° | 120.0° |
| C15 | C14 | H2 | 120.3° | 119.9° |
| C16 | C11 | N10 | 120.2° | 120.1° |
| C16 | C11 | C12 | 118.0° | 119.9° |
| C2 | C3 | C4 | 129.0° | 126.5° |
| C2 | C3 | C7 | 127.4° | 126.5° |
| C3 | C2 | H13 | 110.5° | 109.5° |
| C3 | C2 | H14 | 110.5° | 109.4° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | S18 | 119.9° | 120.0° |
| C13 | C14 | H2 | 120.2° | 120.0° |
| N10 | C11 | C12 | 121.7° | 120.1° |
| C11 | N10 | C8 | 126.3° | 120.0° |
| C11 | N10 | H19 | 116.8° | 120.0° |
| C11 | C12 | C13 | 121.7° | 119.9° |
| C11 | C12 | H3 | 119.1° | 120.1° |
| N10 | C8 | C7 | 121.7° | 120.0° |
| N10 | C8 | O9 | 121.7° | 120.0° |
| C8 | N10 | H19 | 116.9° | 120.0° |
| C29 | C27 | O28 | 122.3° | 120.0° |
| C29 | C27 | C4 | 115.3° | 120.0° |
| C27 | C29 | H7 | 109.5° | 109.5° |
| C27 | C29 | H8 | 109.5° | 109.5° |
| C27 | C29 | H9 | 109.5° | 109.4° |
| O28 | C27 | C4 | 122.2° | 120.1° |
| C27 | C4 | C3 | 128.7° | 126.5° |
| C27 | C4 | C5 | 122.2° | 126.5° |
| C4 | C3 | C7 | 103.4° | 107.0° |
| C3 | C4 | C5 | 109.1° | 107.0° |
| C3 | C7 | C8 | 123.9° | 125.8° |
| C3 | C7 | N6 | 109.1° | 108.4° |
| C4 | C5 | N6 | 106.7° | 108.3° |
| C4 | C5 | C26 | 129.0° | 125.9° |
| C7 | C8 | O9 | 116.3° | 120.0° |
| C8 | C7 | N6 | 127.0° | 125.8° |
| C12 | C13 | S18 | 120.2° | 120.0° |
| C13 | C12 | H3 | 119.1° | 120.0° |
| C13 | S18 | O19 | 107.4° | 106.4° |
| C13 | S18 | N21 | 110.8° | 107.2° |
| C13 | S18 | O20 | 110.1° | 106.4° |
| C7 | N6 | C5 | 111.7° | 109.3° |
| C7 | N6 | H18 | 124.2° | 125.4° |
| N6 | C5 | C26 | 124.3° | 125.8° |
| C5 | N6 | H18 | 124.2° | 125.3° |
| C5 | C26 | H4 | 109.5° | 109.5° |
| C5 | C26 | H5 | 109.5° | 109.5° |
| C5 | C26 | H6 | 109.4° | 109.4° |
| O19 | S18 | N21 | 109.4° | 106.4° |
| O19 | S18 | O20 | 107.9° | 123.1° |
| N21 | S18 | O20 | 111.0° | 106.4° |
| S18 | N21 | C22 | 121.3° | 120.0° |
| S18 | N21 | H20 | 106.4° | 120.0° |
| N21 | C22 | H15 | 109.5° | 109.5° |
| N21 | C22 | H16 | 109.5° | 109.4° |
| N21 | C22 | H17 | 109.4° | 109.5° |
| C22 | N21 | H20 | 106.4° | 119.9° |
| H4 | C26 | H5 | 109.5° | 109.4° |
| H4 | C26 | H6 | 109.5° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.4° |
| H7 | C29 | H8 | 109.5° | 109.5° |
| H7 | C29 | H9 | 109.4° | 109.4° |
| H8 | C29 | H9 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H15 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| H21 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | C11 | 179.6° | 179.9° |
| C17 | C16 | C15 | C14 | 179.4° | 180.0° |
| C17 | C16 | C11 | N10 | 4.2° | 0.0° |
| C17 | C16 | C11 | C12 | 179.8° | 180.0° |
| C17 | C16 | C15 | H1 | 0.6° | 0.2° |
| C16 | C17 | H21 | H22 | 120.0° | 120.0° |
| C16 | C17 | H21 | H23 | 120.0° | 120.0° |
| C16 | C17 | H22 | H23 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 119.3° | 120.0° |
| C1 | C2 | C3 | H14 | 119.3° | 120.0° |
| C1 | C2 | C3 | C4 | 74.2° | 90.0° |
| C1 | C2 | C3 | C7 | 102.4° | 90.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H12 | 120.0° | 120.1° |
| C1 | C2 | H13 | H14 | 121.9° | 120.1° |
| C16 | C15 | C14 | H1 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C16 | C11 | N10 | 175.4° | 179.9° |
| C15 | C16 | C11 | C12 | 0.2° | 0.1° |
| C16 | C15 | C14 | H2 | 179.4° | 180.0° |
| C15 | C16 | C17 | H21 | 89.8° | 90.1° |
| C15 | C16 | C17 | H22 | 150.1° | 150.0° |
| C15 | C16 | C17 | H23 | 30.2° | 30.0° |
| C14 | C15 | C16 | C11 | 1.0° | 0.0° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | S18 | 179.9° | 180.0° |
| C16 | C11 | N10 | C12 | 175.4° | 180.0° |
| C16 | C11 | N10 | C8 | 171.6° | 145.9° |
| C16 | C11 | C12 | C13 | 0.9° | 0.1° |
| C11 | C16 | C15 | H1 | 179.0° | 179.7° |
| C16 | C11 | C12 | H3 | 179.1° | 180.0° |
| C16 | C11 | N10 | H19 | 8.4° | 34.1° |
| C11 | C16 | C17 | H21 | 89.8° | 90.0° |
| C11 | C16 | C17 | H22 | 30.2° | 29.9° |
| C11 | C16 | C17 | H23 | 150.2° | 149.9° |
| C2 | C3 | C4 | C27 | 4.2° | 0.3° |
| C2 | C3 | C4 | C7 | 177.3° | 180.0° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C2 | C3 | C7 | C8 | 3.8° | 0.1° |
| C2 | C3 | C7 | N6 | 179.2° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | H11 | 60.0° | 60.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C3 | C2 | H13 | H14 | 121.9° | 119.9° |
| C14 | C13 | C12 | C11 | 1.3° | 0.1° |
| C14 | C13 | C12 | S18 | 179.4° | 180.0° |
| C14 | C13 | S18 | O19 | 23.0° | 156.4° |
| C14 | C13 | S18 | N21 | 96.4° | 90.0° |
| C14 | C13 | S18 | O20 | 140.3° | 23.5° |
| C13 | C14 | C15 | H1 | 179.4° | 179.7° |
| C14 | C13 | C12 | H3 | 178.7° | 180.0° |
| C11 | N10 | C8 | H19 | 180.0° | 179.9° |
| C11 | N10 | C8 | C7 | 158.6° | 174.3° |
| C11 | N10 | C8 | O9 | 14.1° | 5.6° |
| N10 | C11 | C12 | C13 | 176.4° | 179.9° |
| N10 | C11 | C12 | H3 | 3.5° | 0.0° |
| C12 | C11 | N10 | C8 | 3.8° | 34.1° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | S18 | 179.3° | 180.0° |
| C12 | C11 | N10 | H19 | 176.1° | 145.8° |
| N10 | C8 | C7 | C3 | 34.5° | 180.0° |
| N10 | C8 | C7 | O9 | 173.1° | 179.9° |
| N10 | C8 | C7 | N6 | 149.1° | 0.0° |
| C29 | C27 | O28 | C4 | 175.5° | 179.9° |
| C29 | C27 | C4 | C3 | 34.4° | 85.4° |
| C29 | C27 | C4 | C5 | 142.0° | 95.0° |
| C27 | C29 | H7 | H8 | 120.0° | 120.1° |
| C27 | C29 | H7 | H9 | 120.0° | 120.0° |
| C27 | C29 | H8 | H9 | 120.0° | 120.0° |
| O28 | C27 | C4 | C3 | 149.8° | 94.7° |
| O28 | C27 | C4 | C5 | 33.8° | 84.9° |
| O28 | C27 | C29 | H7 | 0.0° | 175.0° |
| O28 | C27 | C29 | H8 | 120.0° | 64.9° |
| O28 | C27 | C29 | H9 | 120.0° | 55.1° |
| C27 | C4 | C3 | C5 | 176.8° | 179.7° |
| C27 | C4 | C3 | C7 | 178.5° | 179.7° |
| C27 | C4 | C5 | N6 | 178.1° | 179.7° |
| C27 | C4 | C5 | C26 | 2.2° | 0.4° |
| C4 | C27 | C29 | H7 | 175.9° | 5.1° |
| C4 | C27 | C29 | H8 | 55.8° | 115.0° |
| C4 | C27 | C29 | H9 | 64.2° | 125.0° |
| C4 | C3 | C7 | C8 | 178.9° | 179.9° |
| C4 | C3 | C7 | N6 | 1.9° | 0.0° |
| C3 | C4 | C5 | N6 | 1.0° | 0.0° |
| C3 | C4 | C5 | C26 | 179.2° | 180.0° |
| C4 | C3 | C2 | H13 | 166.5° | 150.0° |
| C4 | C3 | C2 | H14 | 45.1° | 30.0° |
| C7 | C3 | C4 | C5 | 1.7° | 0.0° |
| C3 | C7 | C8 | N6 | 176.4° | 179.9° |
| C3 | C7 | C8 | O9 | 138.6° | 0.1° |
| C3 | C7 | N6 | C5 | 1.4° | 0.0° |
| C7 | C3 | C2 | H13 | 16.9° | 30.0° |
| C7 | C3 | C2 | H14 | 138.2° | 150.0° |
| C3 | C7 | N6 | H18 | 178.6° | 179.9° |
| C4 | C5 | N6 | C7 | 0.3° | 0.0° |
| C4 | C5 | N6 | C26 | 179.8° | 180.0° |
| C4 | C5 | C26 | H4 | 89.8° | 95.0° |
| C4 | C5 | C26 | H5 | 150.1° | 145.0° |
| C4 | C5 | C26 | H6 | 30.2° | 25.1° |
| C4 | C5 | N6 | H18 | 179.7° | 179.9° |
| C8 | C7 | N6 | C5 | 178.3° | 179.9° |
| C8 | C7 | N6 | H18 | 1.8° | 0.1° |
| C7 | C8 | N10 | H19 | 21.4° | 5.6° |
| O9 | C8 | C7 | N6 | 37.8° | 180.0° |
| O9 | C8 | N10 | H19 | 165.9° | 174.5° |
| C12 | C13 | S18 | O19 | 157.6° | 23.5° |
| C12 | C13 | S18 | N21 | 82.9° | 90.0° |
| C12 | C13 | S18 | O20 | 40.3° | 156.5° |
| C12 | C13 | C14 | H2 | 179.4° | 180.0° |
| C13 | S18 | O19 | N21 | 120.3° | 114.1° |
| C13 | S18 | O19 | O20 | 118.7° | 123.0° |
| C13 | S18 | N21 | O20 | 122.7° | 113.6° |
| C13 | S18 | N21 | C22 | 68.4° | 64.9° |
| S18 | C13 | C14 | H2 | 0.1° | 0.1° |
| S18 | C13 | C12 | H3 | 0.7° | 0.1° |
| C13 | S18 | N21 | H20 | 53.3° | 114.9° |
| C7 | N6 | C5 | H18 | 180.0° | 179.9° |
| C7 | N6 | C5 | C26 | 179.5° | 180.0° |
| N6 | C5 | C26 | H4 | 89.9° | 85.0° |
| N6 | C5 | C26 | H5 | 30.1° | 35.0° |
| N6 | C5 | C26 | H6 | 150.1° | 155.0° |
| C5 | C26 | H4 | H5 | 120.0° | 120.0° |
| C5 | C26 | H4 | H6 | 120.0° | 120.0° |
| C5 | C26 | H5 | H6 | 120.0° | 120.0° |
| C26 | C5 | N6 | H18 | 0.5° | 0.1° |
| O19 | S18 | N21 | O20 | 119.0° | 132.9° |
| O19 | S18 | N21 | C22 | 173.4° | 48.6° |
| O19 | S18 | N21 | H20 | 65.0° | 131.5° |
| S18 | N21 | C22 | H20 | 121.6° | 179.9° |
| S18 | N21 | C22 | H15 | 180.0° | 59.9° |
| S18 | N21 | C22 | H16 | 60.0° | 60.0° |
| S18 | N21 | C22 | H17 | 60.0° | 180.0° |
| O20 | S18 | N21 | C22 | 54.3° | 178.5° |
| O20 | S18 | N21 | H20 | 176.0° | 1.4° |
| N21 | C22 | H15 | H16 | 120.0° | 119.9° |
| N21 | C22 | H15 | H17 | 120.0° | 120.0° |
| N21 | C22 | H16 | H17 | 120.0° | 120.0° |
| H1 | C15 | C14 | H2 | 0.6° | 0.2° |
| H4 | C26 | H5 | H6 | 120.0° | 120.0° |
| H7 | C29 | H8 | H9 | 120.0° | 119.9° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C1 | C2 | H13 | 60.7° | 60.1° |
| H10 | C1 | C2 | H14 | 60.6° | 60.0° |
| H11 | C1 | C2 | H13 | 59.3° | 180.0° |
| H11 | C1 | C2 | H14 | 179.4° | 59.9° |
| H12 | C1 | C2 | H13 | 179.3° | 60.0° |
| H12 | C1 | C2 | H14 | 59.4° | 180.0° |
| H15 | C22 | H16 | H17 | 120.0° | 120.1° |
| H15 | C22 | N21 | H20 | 58.4° | 120.0° |
| H16 | C22 | N21 | H20 | 178.4° | 120.1° |
| H17 | C22 | N21 | H20 | 61.7° | 0.1° |
| H21 | C17 | H22 | H23 | 120.0° | 120.0° |
