LSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.40Å | 1.39Å | |
| C1 | C25 | sing | 1.51Å | 1.47Å | |
| O2 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.43Å | |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.34Å | |
| C9 | C24 | sing | 1.48Å | 1.44Å | |
| C10 | C11 | sing | 1.47Å | 1.43Å | |
| C10 | C22 | sing | 1.51Å | 1.48Å | |
| C11 | C12 | doub | 1.40Å | 1.36Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | N17 | sing | 1.40Å | 1.43Å | |
| N17 | S18 | sing | 1.66Å | 1.66Å | |
| S18 | O19 | doub | 1.42Å | 1.40Å | |
| S18 | O20 | doub | 1.42Å | 1.40Å | |
| S18 | C21 | sing | 1.81Å | 1.71Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | C29 | sing | 1.41Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.36Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.36Å | Aromatic |
| C29 | O30 | sing | 1.36Å | 1.34Å | |
| O30 | C31 | sing | 1.43Å | 1.38Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C25 | 113.0° | 114.9° |
| C1 | O2 | C3 | 114.4° | 120.8° |
| O2 | C1 | H1 | 108.6° | 108.4° |
| O2 | C1 | H1A | 108.6° | 108.5° |
| C1 | C25 | C24 | 119.4° | 126.3° |
| C1 | C25 | C26 | 120.9° | 115.1° |
| C25 | C1 | H1 | 108.6° | 108.4° |
| C25 | C1 | H1A | 108.6° | 108.3° |
| O2 | C3 | C4 | 129.8° | 119.6° |
| O2 | C3 | C8 | 110.6° | 120.9° |
| C4 | C3 | C8 | 119.6° | 119.4° |
| C3 | C4 | C5 | 118.8° | 120.9° |
| C3 | C4 | C9 | 125.1° | 117.2° |
| C3 | C8 | C7 | 120.9° | 119.6° |
| C3 | C8 | H8 | 119.5° | 120.2° |
| C5 | C4 | C9 | 115.9° | 121.9° |
| C4 | C5 | C6 | 121.3° | 119.1° |
| C4 | C5 | H5 | 119.3° | 120.5° |
| C4 | C9 | C10 | 124.6° | 119.5° |
| C4 | C9 | C24 | 110.1° | 121.0° |
| C5 | C6 | C7 | 119.4° | 120.1° |
| C6 | C5 | H5 | 119.3° | 120.4° |
| C5 | C6 | H6 | 120.3° | 119.9° |
| C6 | C7 | C8 | 120.0° | 120.7° |
| C7 | C6 | H6 | 120.3° | 120.0° |
| C6 | C7 | H7 | 120.0° | 119.6° |
| C8 | C7 | H7 | 120.0° | 119.6° |
| C7 | C8 | H8 | 119.6° | 120.2° |
| C10 | C9 | C24 | 125.3° | 119.5° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | C22 | 125.5° | 120.0° |
| C9 | C24 | C25 | 115.7° | 123.7° |
| C9 | C24 | C29 | 124.7° | 116.4° |
| C11 | C10 | C22 | 113.7° | 120.0° |
| C10 | C11 | C12 | 118.1° | 120.1° |
| C10 | C11 | C16 | 122.5° | 120.2° |
| C10 | C22 | C23 | 112.9° | 109.5° |
| C10 | C22 | H22 | 108.6° | 109.5° |
| C10 | C22 | H22A | 108.6° | 109.5° |
| C12 | C11 | C16 | 119.4° | 119.7° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | C16 | C15 | 120.5° | 119.7° |
| C11 | C16 | H16 | 119.8° | 120.1° |
| C12 | C13 | C14 | 120.2° | 120.3° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | C15 | 119.4° | 120.3° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 120.3° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C14 | C15 | N17 | 121.5° | 120.0° |
| C15 | C14 | H14 | 120.3° | 119.9° |
| C16 | C15 | N17 | 118.4° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.1° |
| C15 | N17 | S18 | 121.0° | 120.0° |
| C15 | N17 | HN17 | 106.5° | 120.0° |
| N17 | S18 | O19 | 108.2° | 104.3° |
| N17 | S18 | O20 | 106.7° | 104.3° |
| N17 | S18 | C21 | 105.0° | 104.4° |
| S18 | N17 | HN17 | 106.5° | 120.0° |
| O19 | S18 | O20 | 120.7° | 121.1° |
| O19 | S18 | C21 | 107.5° | 110.5° |
| O20 | S18 | C21 | 107.6° | 110.6° |
| S18 | C21 | H21 | 109.5° | 109.5° |
| S18 | C21 | H21A | 109.4° | 109.4° |
| S18 | C21 | H21B | 109.5° | 109.5° |
| C23 | C22 | H22 | 108.6° | 109.5° |
| C23 | C22 | H22A | 108.6° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H23A | 109.5° | 109.5° |
| C22 | C23 | H23B | 109.4° | 109.4° |
| C25 | C24 | C29 | 119.6° | 119.8° |
| C24 | C25 | C26 | 119.7° | 118.6° |
| C24 | C29 | C28 | 120.4° | 120.5° |
| C24 | C29 | O30 | 119.2° | 119.7° |
| C25 | C26 | C27 | 120.7° | 121.5° |
| C25 | C26 | H26 | 119.6° | 119.3° |
| C26 | C27 | C28 | 119.1° | 120.2° |
| C27 | C26 | H26 | 119.6° | 119.2° |
| C26 | C27 | H27 | 120.5° | 119.9° |
| C27 | C28 | C29 | 120.4° | 119.4° |
| C28 | C27 | H27 | 120.4° | 120.0° |
| C27 | C28 | H28 | 119.8° | 120.3° |
| C28 | C29 | O30 | 120.4° | 119.8° |
| C29 | C28 | H28 | 119.8° | 120.3° |
| C29 | O30 | C31 | 104.2° | 117.0° |
| O30 | C31 | H31 | 109.5° | 109.5° |
| O30 | C31 | H31A | 109.5° | 109.5° |
| O30 | C31 | H31B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 108.1° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.4° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| H31 | C31 | H31A | 109.5° | 109.4° |
| H31 | C31 | H31B | 109.4° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C25 | H1 | 120.5° | 121.5° |
| O2 | C1 | C25 | H1A | 120.5° | 121.4° |
| C1 | O2 | C3 | C4 | 1.3° | 72.3° |
| C1 | O2 | C3 | C8 | 179.1° | 107.4° |
| O2 | C1 | C25 | C24 | 79.0° | 11.9° |
| O2 | C1 | C25 | C26 | 101.6° | 168.2° |
| O2 | C1 | H1 | H1A | 118.4° | 117.4° |
| C25 | C1 | O2 | C3 | 59.5° | 70.0° |
| C1 | C25 | C24 | C9 | 1.8° | 0.3° |
| C1 | C25 | C24 | C26 | 179.4° | 179.9° |
| C1 | C25 | C24 | C29 | 179.0° | 179.7° |
| C1 | C25 | C26 | C27 | 179.1° | 179.9° |
| C25 | C1 | H1 | H1A | 118.4° | 117.2° |
| C1 | C25 | C26 | H26 | 0.9° | 0.2° |
| O2 | C3 | C4 | C8 | 177.6° | 179.7° |
| O2 | C3 | C4 | C5 | 179.7° | 178.3° |
| O2 | C3 | C4 | C9 | 4.5° | 3.2° |
| O2 | C3 | C8 | C7 | 179.9° | 178.8° |
| C3 | O2 | C1 | H1 | 61.0° | 51.4° |
| C3 | O2 | C1 | H1A | 180.0° | 168.6° |
| O2 | C3 | C8 | H8 | 0.1° | 1.2° |
| C3 | C4 | C5 | C9 | 175.7° | 178.5° |
| C3 | C4 | C5 | C6 | 1.6° | 1.0° |
| C4 | C3 | C8 | C7 | 2.0° | 0.9° |
| C3 | C4 | C9 | C10 | 126.7° | 120.1° |
| C3 | C4 | C9 | C24 | 53.8° | 59.8° |
| C3 | C4 | C5 | H5 | 178.4° | 179.0° |
| C4 | C3 | C8 | H8 | 178.0° | 179.1° |
| C8 | C3 | C4 | C5 | 2.7° | 1.4° |
| C8 | C3 | C4 | C9 | 177.9° | 177.1° |
| C3 | C8 | C7 | C6 | 0.2° | 0.1° |
| C3 | C8 | C7 | H8 | 180.0° | 179.9° |
| C3 | C8 | C7 | H7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C4 | C9 | C10 | 58.0° | 58.4° |
| C5 | C4 | C9 | C24 | 121.6° | 121.6° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C9 | C4 | C5 | C6 | 177.3° | 177.4° |
| C4 | C9 | C10 | C24 | 179.5° | 179.9° |
| C4 | C9 | C10 | C11 | 177.3° | 168.2° |
| C4 | C9 | C10 | C22 | 0.4° | 11.9° |
| C4 | C9 | C24 | C25 | 65.5° | 42.5° |
| C4 | C9 | C24 | C29 | 111.7° | 137.5° |
| C9 | C4 | C5 | H5 | 2.7° | 2.5° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.5° |
| C5 | C6 | C7 | H7 | 179.1° | 179.6° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C8 | C7 | C6 | H6 | 179.1° | 179.5° |
| C9 | C10 | C11 | C22 | 178.0° | 180.0° |
| C9 | C10 | C11 | C12 | 118.8° | 53.6° |
| C9 | C10 | C11 | C16 | 61.4° | 126.7° |
| C9 | C10 | C22 | C23 | 126.7° | 95.3° |
| C10 | C9 | C24 | C25 | 115.0° | 137.4° |
| C10 | C9 | C24 | C29 | 67.9° | 42.6° |
| C9 | C10 | C22 | H22 | 112.8° | 144.6° |
| C9 | C10 | C22 | H22A | 6.2° | 24.6° |
| C24 | C9 | C10 | C11 | 2.2° | 11.8° |
| C24 | C9 | C10 | C22 | 179.9° | 168.2° |
| C9 | C24 | C25 | C29 | 177.3° | 180.0° |
| C9 | C24 | C25 | C26 | 178.8° | 179.8° |
| C9 | C24 | C29 | C28 | 177.7° | 179.9° |
| C9 | C24 | C29 | O30 | 2.0° | 0.1° |
| C10 | C11 | C12 | C16 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C10 | C11 | C16 | C15 | 179.2° | 179.8° |
| C11 | C10 | C22 | C23 | 55.5° | 84.6° |
| C10 | C11 | C12 | H12 | 0.9° | 0.1° |
| C10 | C11 | C16 | H16 | 0.8° | 0.0° |
| C11 | C10 | C22 | H22 | 65.1° | 35.4° |
| C11 | C10 | C22 | H22A | 176.0° | 155.4° |
| C22 | C10 | C11 | C12 | 59.2° | 126.5° |
| C22 | C10 | C11 | C16 | 120.7° | 53.2° |
| C10 | C22 | C23 | H22 | 120.5° | 120.0° |
| C10 | C22 | C23 | H22A | 120.5° | 120.0° |
| C10 | C22 | H22 | H22A | 118.4° | 120.0° |
| C10 | C22 | C23 | H23 | 180.0° | 177.4° |
| C10 | C22 | C23 | H23A | 60.0° | 62.6° |
| C10 | C22 | C23 | H23B | 60.0° | 57.4° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 0.1° |
| C12 | C11 | C16 | C15 | 1.0° | 0.5° |
| C11 | C12 | C13 | H13 | 179.3° | 180.0° |
| C12 | C11 | C16 | H16 | 179.0° | 179.7° |
| C16 | C11 | C12 | C13 | 1.0° | 0.3° |
| C11 | C16 | C15 | C14 | 0.5° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | N17 | 178.9° | 179.7° |
| C16 | C11 | C12 | H12 | 178.9° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C13 | C14 | C15 | N17 | 178.5° | 180.0° |
| C14 | C13 | C12 | H12 | 179.3° | 180.0° |
| C14 | C15 | C16 | N17 | 178.3° | 179.7° |
| C14 | C15 | N17 | S18 | 77.1° | 45.0° |
| C15 | C14 | C13 | H13 | 179.7° | 179.9° |
| C14 | C15 | C16 | H16 | 179.5° | 179.7° |
| C14 | C15 | N17 | HN17 | 44.5° | 135.1° |
| C16 | C15 | N17 | S18 | 104.6° | 134.7° |
| C16 | C15 | C14 | H14 | 179.8° | 179.8° |
| C16 | C15 | N17 | HN17 | 133.8° | 45.2° |
| C15 | N17 | S18 | HN17 | 121.6° | 180.0° |
| C15 | N17 | S18 | O19 | 75.5° | 178.9° |
| C15 | N17 | S18 | O20 | 55.8° | 51.1° |
| C15 | N17 | S18 | C21 | 169.9° | 65.0° |
| N17 | C15 | C14 | H14 | 1.6° | 0.1° |
| N17 | C15 | C16 | H16 | 1.2° | 0.0° |
| N17 | S18 | O19 | O20 | 123.2° | 116.8° |
| N17 | S18 | O19 | C21 | 113.0° | 111.7° |
| N17 | S18 | O20 | C21 | 112.3° | 111.7° |
| N17 | S18 | C21 | H21 | 180.0° | 60.0° |
| N17 | S18 | C21 | H21A | 60.0° | 180.0° |
| N17 | S18 | C21 | H21B | 60.0° | 60.1° |
| O19 | S18 | O20 | C21 | 123.8° | 131.5° |
| O19 | S18 | N17 | HN17 | 162.9° | 1.1° |
| O19 | S18 | C21 | H21 | 64.9° | 51.6° |
| O19 | S18 | C21 | H21A | 175.1° | 68.4° |
| O19 | S18 | C21 | H21B | 55.1° | 171.7° |
| O20 | S18 | N17 | HN17 | 65.8° | 129.0° |
| O20 | S18 | C21 | H21 | 66.6° | 171.6° |
| O20 | S18 | C21 | H21A | 53.4° | 68.3° |
| O20 | S18 | C21 | H21B | 173.4° | 51.6° |
| C21 | S18 | N17 | HN17 | 48.3° | 114.9° |
| S18 | C21 | H21 | H21A | 120.0° | 120.0° |
| S18 | C21 | H21 | H21B | 120.0° | 120.0° |
| S18 | C21 | H21A | H21B | 120.0° | 119.9° |
| C23 | C22 | H22 | H22A | 118.4° | 120.0° |
| C22 | C23 | H23 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23B | 120.0° | 120.0° |
| C22 | C23 | H23A | H23B | 120.0° | 120.0° |
| C24 | C25 | C26 | C27 | 1.5° | 0.1° |
| C25 | C24 | C29 | C28 | 0.6° | 0.1° |
| C25 | C24 | C29 | O30 | 179.0° | 179.9° |
| C24 | C25 | C1 | H1 | 41.5° | 109.6° |
| C24 | C25 | C1 | H1A | 160.5° | 133.3° |
| C24 | C25 | C26 | H26 | 178.6° | 179.9° |
| C29 | C24 | C25 | C26 | 1.5° | 0.2° |
| C24 | C29 | C28 | C27 | 0.3° | 0.0° |
| C24 | C29 | C28 | O30 | 179.6° | 180.0° |
| C24 | C29 | O30 | C31 | 170.7° | 180.0° |
| C24 | C29 | C28 | H28 | 179.7° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.5° | 0.1° |
| C26 | C25 | C1 | H1 | 137.9° | 70.3° |
| C26 | C25 | C1 | H1A | 18.9° | 46.8° |
| C25 | C26 | C27 | H27 | 179.5° | 179.9° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.4° | 0.2° |
| C26 | C27 | C28 | H28 | 179.6° | 179.8° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | O30 | 179.9° | 179.9° |
| C28 | C27 | C26 | H26 | 179.5° | 180.0° |
| C28 | C29 | O30 | C31 | 9.7° | 0.0° |
| C29 | C28 | C27 | H27 | 179.6° | 179.9° |
| O30 | C29 | C28 | H28 | 0.0° | 0.1° |
| C29 | O30 | C31 | H31 | 180.0° | 60.0° |
| C29 | O30 | C31 | H31A | 60.0° | 60.0° |
| C29 | O30 | C31 | H31B | 60.0° | 180.0° |
| O30 | C31 | H31 | H31A | 120.0° | 120.0° |
| O30 | C31 | H31 | H31B | 120.0° | 120.0° |
| O30 | C31 | H31A | H31B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.9° | 0.4° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| H12 | C12 | C13 | H13 | 0.7° | 0.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H22 | C22 | C23 | H23 | 59.5° | 57.4° |
| H22 | C22 | C23 | H23A | 179.5° | 177.4° |
| H22 | C22 | C23 | H23B | 60.5° | 62.6° |
| H22A | C22 | C23 | H23 | 59.5° | 62.6° |
| H22A | C22 | C23 | H23A | 60.5° | 57.4° |
| H22A | C22 | C23 | H23B | 179.5° | 177.4° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| H26 | C26 | C27 | H27 | 0.5° | 0.0° |
| H27 | C27 | C28 | H28 | 0.4° | 0.1° |
| H31 | C31 | H31A | H31B | 119.9° | 120.0° |
