LD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N10 | sing | 1.40Å | 1.39Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C12 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| O7 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | N10 | sing | 1.35Å | 1.37Å | |
| C9 | O11 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.50Å | 1.52Å | |
| C12 | N17 | doub | 1.29Å | 1.30Å | |
| C13 | S14 | sing | 1.81Å | 1.83Å | |
| C13 | C21 | sing | 1.51Å | 1.51Å | |
| S14 | C15 | sing | 1.76Å | 1.73Å | |
| C15 | N16 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | N18 | doub | 1.30Å | 1.31Å | Aromatic |
| N16 | N17 | sing | 1.39Å | 1.34Å | |
| N16 | C20 | sing | 1.36Å | 1.36Å | Aromatic |
| N18 | N19 | sing | 1.29Å | 1.37Å | Aromatic |
| N19 | C20 | doub | 1.31Å | 1.32Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.5° | 120.1° |
| C2 | C1 | O7 | 119.5° | 119.3° |
| C1 | C2 | C3 | 120.4° | 120.2° |
| C1 | C2 | N10 | 119.1° | 119.3° |
| C6 | C1 | O7 | 119.0° | 120.5° |
| C1 | C6 | C5 | 118.1° | 120.1° |
| C1 | C6 | H6 | 121.0° | 119.9° |
| C1 | O7 | C8 | 111.3° | 116.7° |
| C3 | C2 | N10 | 120.5° | 120.5° |
| C2 | C3 | C4 | 118.3° | 119.7° |
| C2 | C3 | H3 | 120.8° | 120.2° |
| C2 | N10 | C9 | 120.7° | 118.9° |
| C2 | N10 | HN10 | 119.7° | 120.6° |
| C3 | C4 | C5 | 120.9° | 119.8° |
| C3 | C4 | C12 | 117.8° | 120.1° |
| C4 | C3 | H3 | 120.8° | 120.1° |
| C5 | C4 | C12 | 121.3° | 120.1° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C4 | C5 | H5 | 119.6° | 119.9° |
| C4 | C12 | C13 | 117.7° | 117.3° |
| C4 | C12 | N17 | 116.4° | 117.2° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | H6 | 121.0° | 120.0° |
| O7 | C8 | C9 | 111.5° | 109.6° |
| O7 | C8 | H8 | 108.8° | 109.5° |
| O7 | C8 | H8A | 108.8° | 109.4° |
| C8 | C9 | N10 | 114.2° | 119.7° |
| C8 | C9 | O11 | 122.9° | 120.1° |
| C9 | C8 | H8 | 108.8° | 109.4° |
| C9 | C8 | H8A | 108.8° | 109.5° |
| N10 | C9 | O11 | 122.8° | 120.1° |
| C9 | N10 | HN10 | 119.6° | 120.5° |
| C13 | C12 | N17 | 125.6° | 125.5° |
| C12 | C13 | S14 | 114.1° | 110.7° |
| C12 | C13 | C21 | 111.0° | 109.2° |
| C12 | C13 | H13 | 106.8° | 109.2° |
| C12 | N17 | N16 | 119.7° | 122.8° |
| S14 | C13 | C21 | 114.2° | 109.2° |
| C13 | S14 | C15 | 98.9° | 98.3° |
| S14 | C13 | H13 | 103.0° | 109.3° |
| C13 | C21 | C22 | 122.4° | 120.0° |
| C13 | C21 | C26 | 118.4° | 120.0° |
| C21 | C13 | H13 | 106.8° | 109.2° |
| S14 | C15 | N16 | 121.3° | 121.7° |
| S14 | C15 | N18 | 127.7° | 130.6° |
| N16 | C15 | N18 | 111.0° | 107.6° |
| C15 | N16 | N17 | 130.0° | 123.0° |
| C15 | N16 | C20 | 104.7° | 105.5° |
| C15 | N18 | N19 | 106.8° | 109.5° |
| N17 | N16 | C20 | 125.3° | 131.5° |
| N16 | C20 | N19 | 109.8° | 107.1° |
| N16 | C20 | H20 | 125.1° | 126.4° |
| N18 | N19 | C20 | 107.8° | 110.3° |
| N19 | C20 | H20 | 125.1° | 126.4° |
| C22 | C21 | C26 | 119.2° | 120.0° |
| C21 | C22 | C23 | 121.0° | 120.0° |
| C21 | C22 | H22 | 119.5° | 120.0° |
| C21 | C26 | C25 | 119.9° | 120.0° |
| C21 | C26 | H26 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.3° | 120.0° |
| C23 | C22 | H22 | 119.5° | 120.0° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C24 | C23 | H23 | 120.3° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.6° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | H25 | 119.7° | 120.0° |
| C26 | C25 | H25 | 119.7° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| H8 | C8 | H8A | 110.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 179.4° | 179.8° |
| C1 | C2 | C3 | N10 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C2 | C1 | O7 | C8 | 37.7° | 32.9° |
| C1 | C2 | N10 | C9 | 18.6° | 16.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.5° | 179.9° |
| C1 | C2 | N10 | HN10 | 161.4° | 164.4° |
| C6 | C1 | C2 | C3 | 1.1° | 0.1° |
| C6 | C1 | C2 | N10 | 179.6° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | O7 | C8 | 143.0° | 146.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| O7 | C1 | C2 | C3 | 179.6° | 179.7° |
| O7 | C1 | C2 | N10 | 0.3° | 0.3° |
| O7 | C1 | C6 | C5 | 179.9° | 179.7° |
| C1 | O7 | C8 | C9 | 55.9° | 46.6° |
| O7 | C1 | C6 | H6 | 0.1° | 0.3° |
| C1 | O7 | C8 | H8 | 175.9° | 166.7° |
| C1 | O7 | C8 | H8A | 64.1° | 73.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | C12 | 178.3° | 180.0° |
| C3 | C2 | N10 | C9 | 160.7° | 164.1° |
| C3 | C2 | N10 | HN10 | 19.3° | 15.6° |
| N10 | C2 | C3 | C4 | 179.7° | 179.9° |
| C2 | N10 | C9 | C8 | 1.7° | 1.2° |
| C2 | N10 | C9 | HN10 | 180.0° | 179.6° |
| C2 | N10 | C9 | O11 | 179.8° | 178.5° |
| N10 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | C12 | 177.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C12 | C13 | 176.0° | 180.0° |
| C3 | C4 | C12 | N17 | 1.2° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C12 | C13 | 1.7° | 0.0° |
| C5 | C4 | C12 | N17 | 176.5° | 179.7° |
| C5 | C4 | C3 | H3 | 179.5° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C12 | C4 | C5 | C6 | 177.7° | 180.0° |
| C4 | C12 | C13 | N17 | 174.3° | 179.7° |
| C4 | C12 | C13 | S14 | 158.1° | 142.5° |
| C4 | C12 | C13 | C21 | 71.1° | 97.2° |
| C4 | C12 | N17 | N16 | 176.0° | 177.0° |
| C12 | C4 | C3 | H3 | 1.7° | 0.0° |
| C12 | C4 | C5 | H5 | 2.3° | 0.0° |
| C4 | C12 | C13 | H13 | 45.0° | 22.2° |
| O7 | C8 | C9 | H8 | 120.0° | 120.1° |
| O7 | C8 | C9 | H8A | 120.0° | 120.0° |
| O7 | C8 | C9 | N10 | 38.5° | 31.2° |
| O7 | C8 | C9 | O11 | 143.4° | 148.6° |
| O7 | C8 | H8 | H8A | 119.2° | 119.9° |
| C8 | C9 | N10 | O11 | 178.1° | 179.8° |
| C9 | C8 | H8 | H8A | 119.2° | 119.9° |
| C8 | C9 | N10 | HN10 | 178.3° | 178.4° |
| N10 | C9 | C8 | H8 | 158.5° | 151.3° |
| N10 | C9 | C8 | H8A | 81.5° | 88.8° |
| O11 | C9 | C8 | H8 | 23.4° | 28.5° |
| O11 | C9 | C8 | H8A | 96.6° | 91.4° |
| O11 | C9 | N10 | HN10 | 0.2° | 1.8° |
| C12 | C13 | S14 | C21 | 129.2° | 120.3° |
| C12 | C13 | S14 | H13 | 115.4° | 120.3° |
| C12 | C13 | C21 | H13 | 116.1° | 119.3° |
| C12 | C13 | S14 | C15 | 33.2° | 43.2° |
| C13 | C12 | N17 | N16 | 1.7° | 2.7° |
| C12 | C13 | C21 | C22 | 13.1° | 120.0° |
| C12 | C13 | C21 | C26 | 165.2° | 60.3° |
| N17 | C12 | C13 | S14 | 27.6° | 37.2° |
| N17 | C12 | C13 | C21 | 103.2° | 83.1° |
| C12 | N17 | N16 | C15 | 14.4° | 19.1° |
| C12 | N17 | N16 | C20 | 165.4° | 161.0° |
| N17 | C12 | C13 | H13 | 140.8° | 157.6° |
| S14 | C13 | C21 | H13 | 113.2° | 119.5° |
| C13 | S14 | C15 | N16 | 23.1° | 29.1° |
| C13 | S14 | C15 | N18 | 158.2° | 150.9° |
| S14 | C13 | C21 | C22 | 117.6° | 118.8° |
| S14 | C13 | C21 | C26 | 64.1° | 60.9° |
| C21 | C13 | S14 | C15 | 96.0° | 77.1° |
| C13 | C21 | C22 | C26 | 178.3° | 179.7° |
| C13 | C21 | C22 | C23 | 178.7° | 180.0° |
| C13 | C21 | C26 | C25 | 178.3° | 179.8° |
| C13 | C21 | C22 | H22 | 1.3° | 0.0° |
| C13 | C21 | C26 | H26 | 1.7° | 0.0° |
| S14 | C15 | N16 | N18 | 178.9° | 180.0° |
| S14 | C15 | N16 | N17 | 1.1° | 0.2° |
| S14 | C15 | N16 | C20 | 179.1° | 179.7° |
| S14 | C15 | N18 | N19 | 179.0° | 179.8° |
| C15 | S14 | C13 | H13 | 148.6° | 163.5° |
| C15 | N16 | N17 | C20 | 179.8° | 179.9° |
| N16 | C15 | N18 | N19 | 0.2° | 0.2° |
| C15 | N16 | C20 | N19 | 0.1° | 0.3° |
| C15 | N16 | C20 | H20 | 179.9° | 179.7° |
| N18 | C15 | N16 | N17 | 180.0° | 179.8° |
| N18 | C15 | N16 | C20 | 0.2° | 0.3° |
| C15 | N18 | N19 | C20 | 0.2° | 0.0° |
| N17 | N16 | C20 | N19 | 180.0° | 179.8° |
| N17 | N16 | C20 | H20 | 0.0° | 0.2° |
| N16 | C20 | N19 | N18 | 0.0° | 0.2° |
| N16 | C20 | N19 | H20 | 180.0° | 180.0° |
| N18 | N19 | C20 | H20 | 180.0° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C22 | C21 | C26 | C25 | 0.1° | 0.5° |
| C22 | C21 | C13 | H13 | 129.2° | 0.6° |
| C21 | C22 | C23 | H23 | 179.4° | 180.0° |
| C22 | C21 | C26 | H26 | 179.9° | 179.7° |
| C26 | C21 | C22 | C23 | 0.4° | 0.3° |
| C21 | C26 | C25 | C24 | 0.4° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.8° |
| C26 | C21 | C13 | H13 | 49.1° | 179.6° |
| C26 | C21 | C22 | H22 | 179.6° | 179.8° |
| C21 | C26 | C25 | H25 | 179.6° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.3° |
| C24 | C23 | C22 | H22 | 179.4° | 180.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C25 | C24 | C23 | H23 | 179.6° | 180.0° |
| C24 | C25 | C26 | H26 | 179.6° | 179.7° |
| C26 | C25 | C24 | H24 | 179.8° | 179.8° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.6° | 0.0° |
| H23 | C23 | C24 | H24 | 0.3° | 0.1° |
| H24 | C24 | C25 | H25 | 0.2° | 0.1° |
| H25 | C25 | C26 | H26 | 0.4° | 0.0° |
