LD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | N10 | sing | 1.40Å | 1.38Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C12 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | N10 | sing | 1.35Å | 1.36Å | |
| C9 | O11 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | N17 | doub | 1.30Å | 1.29Å | |
| C13 | C21 | sing | 1.51Å | 1.49Å | |
| S14 | C15 | sing | 1.76Å | 1.75Å | |
| C15 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | N18 | doub | 1.31Å | 1.31Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.35Å | |
| N16 | C20 | sing | 1.37Å | 1.36Å | Aromatic |
| N18 | N19 | sing | 1.29Å | 1.37Å | Aromatic |
| N19 | C20 | doub | 1.30Å | 1.31Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.37Å | 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 | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| S14 | HS14 | sing | 1.41Å | 1.30Å | |
| 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 | 120.2° | 120.1° |
| C2 | C1 | O7 | 121.9° | 119.4° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | N10 | 119.9° | 119.2° |
| C6 | C1 | O7 | 117.8° | 120.5° |
| C1 | C6 | C5 | 119.6° | 120.1° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C1 | O7 | C8 | 114.5° | 116.7° |
| C3 | C2 | N10 | 119.3° | 120.7° |
| C2 | C3 | C4 | 118.9° | 119.7° |
| C2 | C3 | H3 | 120.6° | 120.1° |
| C2 | N10 | C9 | 121.6° | 119.0° |
| C2 | N10 | HN10 | 119.2° | 120.5° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C3 | C4 | C12 | 119.5° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.2° |
| C5 | C4 | C12 | 119.7° | 120.1° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C4 | C12 | C13 | 117.7° | 120.0° |
| C4 | C12 | N17 | 119.4° | 120.1° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 120.2° | 119.9° |
| O7 | C8 | C9 | 114.5° | 109.7° |
| O7 | C8 | H8 | 107.8° | 109.4° |
| O7 | C8 | H8A | 107.8° | 109.5° |
| C8 | C9 | N10 | 114.6° | 119.7° |
| C8 | C9 | O11 | 122.9° | 120.2° |
| C9 | C8 | H8 | 107.9° | 109.5° |
| C9 | C8 | H8A | 107.8° | 109.4° |
| N10 | C9 | O11 | 122.4° | 120.1° |
| C9 | N10 | HN10 | 119.2° | 120.5° |
| C13 | C12 | N17 | 122.7° | 120.0° |
| C12 | C13 | C21 | 117.7° | 109.5° |
| C12 | C13 | H13 | 106.8° | 109.5° |
| C12 | C13 | H13A | 106.8° | 109.5° |
| C12 | N17 | N16 | 118.7° | 120.0° |
| C13 | C21 | C22 | 121.7° | 120.0° |
| C13 | C21 | C26 | 118.0° | 120.0° |
| C21 | C13 | H13 | 106.8° | 109.5° |
| C21 | C13 | H13A | 106.8° | 109.5° |
| S14 | C15 | N16 | 124.9° | 126.5° |
| S14 | C15 | N18 | 124.7° | 126.5° |
| C15 | S14 | HS14 | 102.0° | 100.0° |
| N16 | C15 | N18 | 110.4° | 107.0° |
| C15 | N16 | N17 | 131.7° | 127.2° |
| C15 | N16 | C20 | 104.4° | 105.7° |
| C15 | N18 | N19 | 107.0° | 109.9° |
| N17 | N16 | C20 | 123.8° | 127.2° |
| N16 | C20 | N19 | 109.9° | 107.3° |
| N16 | C20 | H20 | 125.0° | 126.3° |
| N18 | N19 | C20 | 108.2° | 110.2° |
| N19 | C20 | H20 | 125.0° | 126.4° |
| C22 | C21 | C26 | 120.3° | 120.0° |
| C21 | C22 | C23 | 119.2° | 120.0° |
| C21 | C22 | H22 | 120.4° | 120.0° |
| C21 | C26 | C25 | 120.6° | 120.0° |
| C21 | C26 | H26 | 119.7° | 120.0° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C23 | C22 | H22 | 120.4° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.1° |
| C23 | C24 | C25 | 120.4° | 120.0° |
| C24 | C23 | H23 | 119.7° | 119.9° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | C26 | 119.0° | 120.0° |
| C25 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | H25 | 120.5° | 120.0° |
| C26 | C25 | H25 | 120.5° | 120.0° |
| C25 | C26 | H26 | 119.7° | 120.0° |
| H8 | C8 | H8A | 111.0° | 109.4° |
| H13 | C13 | H13A | 112.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 179.1° | 179.8° |
| C1 | C2 | C3 | N10 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | O7 | C8 | 22.5° | 33.0° |
| C1 | C2 | N10 | C9 | 1.7° | 16.0° |
| C1 | C2 | C3 | H3 | 178.6° | 179.9° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C1 | C2 | N10 | HN10 | 178.3° | 164.4° |
| C6 | C1 | C2 | C3 | 0.8° | 0.1° |
| C6 | C1 | C2 | N10 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | O7 | C8 | 158.4° | 146.9° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| O7 | C1 | C2 | C3 | 179.9° | 179.7° |
| O7 | C1 | C2 | N10 | 0.6° | 0.3° |
| O7 | C1 | C6 | C5 | 179.0° | 179.8° |
| C1 | O7 | C8 | C9 | 40.5° | 46.6° |
| O7 | C1 | C6 | H6 | 1.0° | 0.3° |
| C1 | O7 | C8 | H8 | 79.6° | 166.7° |
| C1 | O7 | C8 | H8A | 160.5° | 73.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| C2 | C3 | C4 | C12 | 179.3° | 180.0° |
| C3 | C2 | N10 | C9 | 177.8° | 164.0° |
| C3 | C2 | N10 | HN10 | 2.2° | 15.5° |
| N10 | C2 | C3 | C4 | 179.2° | 179.9° |
| C2 | N10 | C9 | C8 | 17.1° | 1.2° |
| C2 | N10 | C9 | HN10 | 180.0° | 179.5° |
| C2 | N10 | C9 | O11 | 166.2° | 178.6° |
| N10 | C2 | C3 | H3 | 0.8° | 0.1° |
| C3 | C4 | C5 | C12 | 178.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C12 | C13 | 2.3° | 180.0° |
| C3 | C4 | C12 | N17 | 177.0° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C12 | C13 | 176.0° | 0.0° |
| C5 | C4 | C12 | N17 | 1.4° | 180.0° |
| C5 | C4 | C3 | H3 | 179.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C12 | C4 | C5 | C6 | 178.4° | 180.0° |
| C4 | C12 | C13 | N17 | 174.5° | 180.0° |
| C4 | C12 | C13 | C21 | 99.6° | 91.0° |
| C4 | C12 | N17 | N16 | 177.4° | 173.8° |
| C12 | C4 | C3 | H3 | 0.7° | 0.0° |
| C12 | C4 | C5 | H5 | 1.6° | 0.0° |
| C4 | C12 | C13 | H13 | 140.4° | 29.0° |
| C4 | C12 | C13 | H13A | 20.4° | 149.0° |
| O7 | C8 | C9 | H8 | 120.0° | 120.0° |
| O7 | C8 | C9 | H8A | 120.0° | 120.1° |
| O7 | C8 | C9 | N10 | 38.3° | 31.2° |
| O7 | C8 | C9 | O11 | 145.1° | 148.5° |
| O7 | C8 | H8 | H8A | 117.9° | 119.9° |
| C8 | C9 | N10 | O11 | 176.6° | 179.7° |
| C9 | C8 | H8 | H8A | 117.9° | 119.9° |
| C8 | C9 | N10 | HN10 | 162.9° | 178.4° |
| N10 | C9 | C8 | H8 | 81.7° | 151.2° |
| N10 | C9 | C8 | H8A | 158.3° | 88.9° |
| O11 | C9 | C8 | H8 | 94.9° | 28.5° |
| O11 | C9 | C8 | H8A | 25.1° | 91.4° |
| O11 | C9 | N10 | HN10 | 13.8° | 1.9° |
| C12 | C13 | C21 | H13 | 120.0° | 120.0° |
| C12 | C13 | C21 | H13A | 120.0° | 120.0° |
| C13 | C12 | N17 | N16 | 3.0° | 6.3° |
| C12 | C13 | C21 | C22 | 31.0° | 91.7° |
| C12 | C13 | C21 | C26 | 149.9° | 88.6° |
| C12 | C13 | H13 | H13A | 116.6° | 120.0° |
| N17 | C12 | C13 | C21 | 85.9° | 89.0° |
| C12 | N17 | N16 | C15 | 44.3° | 127.3° |
| C12 | N17 | N16 | C20 | 138.8° | 52.7° |
| N17 | C12 | C13 | H13 | 34.0° | 151.0° |
| N17 | C12 | C13 | H13A | 154.0° | 31.0° |
| C13 | C21 | C22 | C26 | 179.1° | 179.7° |
| C13 | C21 | C22 | C23 | 178.9° | 180.0° |
| C13 | C21 | C26 | C25 | 178.5° | 179.8° |
| C21 | C13 | H13 | H13A | 116.6° | 120.0° |
| C13 | C21 | C22 | H22 | 1.1° | 0.0° |
| C13 | C21 | C26 | H26 | 1.5° | 0.0° |
| S14 | C15 | N16 | N18 | 179.2° | 179.8° |
| S14 | C15 | N16 | N17 | 2.7° | 0.0° |
| S14 | C15 | N16 | C20 | 179.9° | 180.0° |
| S14 | C15 | N18 | N19 | 179.8° | 180.0° |
| C15 | N16 | N17 | C20 | 176.9° | 180.0° |
| N16 | C15 | N18 | N19 | 0.6° | 0.2° |
| C15 | N16 | C20 | N19 | 0.6° | 0.2° |
| N16 | C15 | S14 | HS14 | 179.0° | 90.0° |
| C15 | N16 | C20 | H20 | 179.3° | 180.0° |
| N18 | C15 | N16 | N17 | 178.2° | 179.8° |
| N18 | C15 | N16 | C20 | 0.8° | 0.3° |
| C15 | N18 | N19 | C20 | 0.2° | 0.1° |
| N18 | C15 | S14 | HS14 | 0.0° | 90.3° |
| N17 | N16 | C20 | N19 | 178.3° | 179.8° |
| N17 | N16 | C20 | H20 | 1.7° | 0.1° |
| N16 | C20 | N19 | N18 | 0.3° | 0.1° |
| N16 | C20 | N19 | H20 | 180.0° | 179.8° |
| N18 | N19 | C20 | H20 | 179.7° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C21 | C26 | C25 | 0.6° | 0.5° |
| C22 | C21 | C13 | H13 | 150.9° | 28.3° |
| C22 | C21 | C13 | H13A | 89.1° | 148.3° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C22 | C21 | C26 | H26 | 179.4° | 179.7° |
| C26 | C21 | C22 | C23 | 0.3° | 0.3° |
| C21 | C26 | C25 | C24 | 0.5° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.7° |
| C26 | C21 | C13 | H13 | 29.9° | 151.4° |
| C26 | C21 | C13 | H13A | 90.1° | 31.4° |
| C26 | C21 | C22 | H22 | 179.8° | 179.7° |
| C21 | C26 | C25 | H25 | 179.4° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.2° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C24 | C25 | C26 | H26 | 179.4° | 179.8° |
| C26 | C25 | C24 | H24 | 179.8° | 179.8° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
| H25 | C25 | C26 | H26 | 0.6° | 0.0° |
