92L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | S20 | sing | 1.81Å | 1.78Å | |
| O21 | S20 | doub | 1.42Å | 1.40Å | |
| S20 | O22 | doub | 1.42Å | 1.41Å | |
| S20 | C11 | sing | 1.76Å | 1.76Å | |
| C10 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
| O16 | C7 | sing | 1.35Å | 1.42Å | |
| C8 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.50Å | |
| C13 | N17 | sing | 1.48Å | 1.41Å | |
| C7 | C5 | doub | 1.40Å | 1.32Å | |
| N17 | O19 | sing | 1.22Å | 1.36Å | |
| N17 | O18 | doub | 1.22Å | 1.15Å | |
| O15 | C4 | doub | 1.21Å | 1.21Å | |
| C5 | C4 | sing | 1.41Å | 1.50Å | |
| C5 | C6 | sing | 1.41Å | 1.44Å | |
| O14 | C6 | doub | 1.21Å | 1.14Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | sing | 1.51Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O16 | H12 | sing | 0.97Å | 0.95Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | S20 | O21 | 110.0° | 110.6° |
| C23 | S20 | O22 | 112.2° | 110.5° |
| C23 | S20 | C11 | 113.3° | 104.5° |
| S20 | C23 | H13 | 109.5° | 109.5° |
| S20 | C23 | H14 | 109.5° | 109.5° |
| S20 | C23 | H15 | 109.5° | 109.5° |
| O21 | S20 | O22 | 103.4° | 121.0° |
| O21 | S20 | C11 | 111.7° | 104.3° |
| O22 | S20 | C11 | 105.7° | 104.3° |
| S20 | C11 | C10 | 120.9° | 119.9° |
| S20 | C11 | C12 | 117.6° | 119.8° |
| C11 | C10 | C9 | 119.5° | 120.2° |
| C10 | C11 | C12 | 121.5° | 120.3° |
| C11 | C10 | H1 | 120.3° | 119.9° |
| C10 | C9 | C8 | 119.9° | 119.8° |
| C9 | C10 | H1 | 120.2° | 119.9° |
| C10 | C9 | H10 | 120.1° | 120.1° |
| C11 | C12 | C13 | 118.4° | 120.2° |
| C11 | C12 | H11 | 120.8° | 119.9° |
| C9 | C8 | C13 | 119.8° | 119.7° |
| C9 | C8 | C7 | 114.4° | 120.2° |
| C8 | C9 | H10 | 120.0° | 120.1° |
| C12 | C13 | C8 | 120.8° | 119.8° |
| C12 | C13 | N17 | 116.9° | 120.1° |
| C13 | C12 | H11 | 120.8° | 119.9° |
| O16 | C7 | C8 | 115.2° | 120.0° |
| O16 | C7 | C5 | 110.5° | 120.0° |
| C7 | O16 | H12 | 109.5° | 117.0° |
| C13 | C8 | C7 | 125.7° | 120.2° |
| C8 | C13 | N17 | 122.3° | 120.1° |
| C8 | C7 | C5 | 127.5° | 120.0° |
| C13 | N17 | O19 | 117.2° | 120.0° |
| C13 | N17 | O18 | 122.0° | 120.0° |
| C7 | C5 | C4 | 121.3° | 119.7° |
| C7 | C5 | C6 | 121.0° | 119.7° |
| O19 | N17 | O18 | 120.8° | 120.0° |
| O15 | C4 | C5 | 113.2° | 119.8° |
| O15 | C4 | C3 | 124.4° | 119.8° |
| C4 | C5 | C6 | 117.1° | 120.7° |
| C5 | C4 | C3 | 122.4° | 120.3° |
| C5 | C6 | O14 | 121.1° | 119.8° |
| C5 | C6 | C1 | 119.2° | 120.4° |
| O14 | C6 | C1 | 119.6° | 119.8° |
| C4 | C3 | C2 | 108.4° | 109.4° |
| C4 | C3 | H6 | 109.7° | 109.4° |
| C4 | C3 | H7 | 109.7° | 109.5° |
| C6 | C1 | C2 | 109.0° | 109.4° |
| C6 | C1 | H2 | 109.6° | 109.6° |
| C6 | C1 | H3 | 109.6° | 109.5° |
| C3 | C2 | C1 | 108.1° | 109.2° |
| C3 | C2 | H4 | 109.8° | 109.5° |
| C3 | C2 | H5 | 109.8° | 109.6° |
| C2 | C3 | H6 | 109.8° | 109.5° |
| C2 | C3 | H7 | 109.7° | 109.5° |
| C2 | C1 | H2 | 109.6° | 109.5° |
| C2 | C1 | H3 | 109.6° | 109.4° |
| C1 | C2 | H4 | 109.8° | 109.5° |
| C1 | C2 | H5 | 109.8° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | S20 | O21 | O22 | 120.0° | 131.5° |
| C23 | S20 | O21 | C11 | 126.7° | 111.8° |
| C23 | S20 | O22 | C11 | 124.0° | 111.7° |
| C23 | S20 | C11 | C10 | 99.8° | 90.0° |
| C23 | S20 | C11 | C12 | 80.1° | 90.0° |
| S20 | C23 | H13 | H14 | 120.0° | 120.0° |
| S20 | C23 | H13 | H15 | 120.0° | 120.0° |
| S20 | C23 | H14 | H15 | 120.0° | 120.0° |
| O21 | S20 | O22 | C11 | 117.5° | 116.7° |
| O21 | S20 | C11 | C10 | 25.1° | 153.9° |
| O21 | S20 | C11 | C12 | 154.9° | 26.1° |
| O21 | S20 | C23 | H13 | 180.0° | 171.6° |
| O21 | S20 | C23 | H14 | 60.0° | 51.6° |
| O21 | S20 | C23 | H15 | 60.0° | 68.4° |
| O22 | S20 | C11 | C10 | 136.9° | 26.1° |
| O22 | S20 | C11 | C12 | 43.2° | 154.0° |
| O22 | S20 | C23 | H13 | 65.5° | 51.7° |
| O22 | S20 | C23 | H14 | 54.5° | 171.6° |
| O22 | S20 | C23 | H15 | 174.5° | 68.4° |
| S20 | C11 | C10 | C12 | 179.9° | 179.9° |
| S20 | C11 | C10 | C9 | 179.0° | 180.0° |
| S20 | C11 | C12 | C13 | 178.8° | 180.0° |
| S20 | C11 | C10 | H1 | 0.9° | 0.3° |
| S20 | C11 | C12 | H11 | 1.2° | 0.0° |
| C11 | S20 | C23 | H13 | 54.1° | 59.9° |
| C11 | S20 | C23 | H14 | 174.1° | 60.0° |
| C11 | S20 | C23 | H15 | 65.9° | 180.0° |
| C11 | C10 | C9 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 1.1° | 0.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.1° |
| C11 | C10 | C9 | H10 | 178.9° | 180.0° |
| C10 | C11 | C12 | H11 | 178.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.1° |
| C10 | C9 | C8 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 1.6° | 0.0° |
| C10 | C9 | C8 | C7 | 177.6° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 1.7° | 0.0° |
| C11 | C12 | C13 | N17 | 179.9° | 179.9° |
| C12 | C11 | C10 | H1 | 179.1° | 179.8° |
| C9 | C8 | C13 | C12 | 1.9° | 0.0° |
| C9 | C8 | C7 | O16 | 72.9° | 65.4° |
| C9 | C8 | C13 | C7 | 175.5° | 180.0° |
| C9 | C8 | C13 | N17 | 179.9° | 180.0° |
| C9 | C8 | C7 | C5 | 75.2° | 114.7° |
| C8 | C9 | C10 | H1 | 178.9° | 179.7° |
| C12 | C13 | C8 | N17 | 178.2° | 180.0° |
| C12 | C13 | C8 | C7 | 177.4° | 180.0° |
| C12 | C13 | N17 | O19 | 151.7° | 6.0° |
| C12 | C13 | N17 | O18 | 29.4° | 173.9° |
| O16 | C7 | C8 | C13 | 102.8° | 114.6° |
| O16 | C7 | C8 | C5 | 148.1° | 180.0° |
| O16 | C7 | C5 | C4 | 24.4° | 6.5° |
| O16 | C7 | C5 | C6 | 165.6° | 173.4° |
| C13 | C8 | C7 | C5 | 109.1° | 65.4° |
| C8 | C13 | N17 | O19 | 30.1° | 173.9° |
| C8 | C13 | N17 | O18 | 148.8° | 6.1° |
| C13 | C8 | C9 | H10 | 178.4° | 179.9° |
| C8 | C13 | C12 | H11 | 178.4° | 180.0° |
| C7 | C8 | C13 | N17 | 4.4° | 0.1° |
| C8 | C7 | C5 | C4 | 173.7° | 173.5° |
| C8 | C7 | C5 | C6 | 16.3° | 6.6° |
| C7 | C8 | C9 | H10 | 2.5° | 0.0° |
| C8 | C7 | O16 | H12 | 176.2° | 0.0° |
| C13 | N17 | O19 | O18 | 178.9° | 180.0° |
| N17 | C13 | C12 | H11 | 0.1° | 0.0° |
| C7 | C5 | C4 | O15 | 4.3° | 0.1° |
| C7 | C5 | C4 | C6 | 170.4° | 179.9° |
| C7 | C5 | C6 | O14 | 14.0° | 0.0° |
| C7 | C5 | C4 | C3 | 176.2° | 179.9° |
| C7 | C5 | C6 | C1 | 166.3° | 179.9° |
| C5 | C7 | O16 | H12 | 22.8° | 180.0° |
| O15 | C4 | C5 | C3 | 179.5° | 180.0° |
| O15 | C4 | C5 | C6 | 174.7° | 179.8° |
| O15 | C4 | C3 | C2 | 158.0° | 150.2° |
| O15 | C4 | C3 | H6 | 82.1° | 30.3° |
| O15 | C4 | C3 | H7 | 38.2° | 89.8° |
| C4 | C5 | C6 | O14 | 175.6° | 179.9° |
| C4 | C5 | C6 | C1 | 4.1° | 0.2° |
| C5 | C4 | C3 | C2 | 21.4° | 29.8° |
| C5 | C4 | C3 | H6 | 98.5° | 149.8° |
| C5 | C4 | C3 | H7 | 141.3° | 90.2° |
| C5 | C6 | O14 | C1 | 179.7° | 179.9° |
| C6 | C5 | C4 | C3 | 5.8° | 0.2° |
| C5 | C6 | C1 | C2 | 40.4° | 29.8° |
| C5 | C6 | C1 | H2 | 160.3° | 90.2° |
| C5 | C6 | C1 | H3 | 79.5° | 149.8° |
| O14 | C6 | C1 | C2 | 139.3° | 150.3° |
| O14 | C6 | C1 | H2 | 19.4° | 89.7° |
| O14 | C6 | C1 | H3 | 100.7° | 30.4° |
| C4 | C3 | C2 | H6 | 119.9° | 119.9° |
| C4 | C3 | C2 | H7 | 119.9° | 120.0° |
| C4 | C3 | C2 | C1 | 56.9° | 58.8° |
| C4 | C3 | C2 | H4 | 176.7° | 61.1° |
| C4 | C3 | C2 | H5 | 63.0° | 178.8° |
| C4 | C3 | H6 | H7 | 120.5° | 120.1° |
| C6 | C1 | C2 | C3 | 67.9° | 58.8° |
| C6 | C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | C2 | H3 | 119.9° | 120.0° |
| C6 | C1 | H2 | H3 | 120.2° | 120.1° |
| C6 | C1 | C2 | H4 | 172.3° | 61.1° |
| C6 | C1 | C2 | H5 | 52.0° | 178.8° |
| C3 | C2 | C1 | H4 | 119.8° | 119.9° |
| C3 | C2 | C1 | H5 | 119.8° | 120.0° |
| C3 | C2 | C1 | H2 | 172.2° | 61.2° |
| C3 | C2 | C1 | H3 | 52.1° | 178.8° |
| C3 | C2 | H4 | H5 | 120.6° | 120.2° |
| C2 | C3 | H6 | H7 | 120.5° | 120.0° |
| C2 | C1 | H2 | H3 | 120.2° | 120.0° |
| C1 | C2 | H4 | H5 | 120.6° | 120.1° |
| C1 | C2 | C3 | H6 | 63.0° | 178.7° |
| C1 | C2 | C3 | H7 | 176.7° | 61.2° |
| H1 | C10 | C9 | H10 | 1.0° | 0.4° |
| H2 | C1 | C2 | H4 | 52.4° | 178.8° |
| H2 | C1 | C2 | H5 | 68.0° | 58.7° |
| H3 | C1 | C2 | H4 | 67.8° | 58.9° |
| H3 | C1 | C2 | H5 | 171.9° | 61.2° |
| H4 | C2 | C3 | H6 | 56.8° | 58.8° |
| H4 | C2 | C3 | H7 | 63.5° | 178.9° |
| H5 | C2 | C3 | H6 | 177.2° | 61.3° |
| H5 | C2 | C3 | H7 | 56.9° | 58.7° |
| H13 | C23 | H14 | H15 | 120.0° | 120.0° |
