9C3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C6 | sing | 1.36Å | 1.37Å | |
| O21 | C16 | sing | 1.43Å | 1.40Å | |
| C8 | C7 | sing | 1.40Å | 1.42Å | |
| C8 | C10 | doub | 1.38Å | 1.34Å | |
| C7 | C9 | doub | 1.34Å | 1.33Å | |
| C6 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C1 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.44Å | |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C9 | N18 | sing | 1.37Å | 1.37Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C11 | N18 | sing | 1.37Å | 1.38Å | |
| C11 | N17 | doub | 1.31Å | 1.30Å | |
| N18 | C12 | sing | 1.47Å | 1.44Å | |
| N17 | S22 | sing | 1.65Å | 1.62Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| O19 | S22 | doub | 1.42Å | 1.46Å | |
| S22 | C13 | sing | 1.82Å | 1.77Å | |
| S22 | O20 | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O21 | C16 | 111.7° | 117.0° |
| O21 | C6 | C3 | 116.5° | 119.9° |
| O21 | C6 | C4 | 121.6° | 119.9° |
| O21 | C16 | C14 | 102.8° | 109.5° |
| O21 | C16 | C15 | 106.7° | 109.5° |
| O21 | C16 | H18 | 114.1° | 109.4° |
| C7 | C8 | C10 | 122.0° | 119.0° |
| C8 | C7 | C9 | 118.1° | 120.7° |
| C8 | C7 | H2 | 121.0° | 119.6° |
| C7 | C8 | H3 | 119.0° | 120.5° |
| C8 | C10 | C5 | 116.9° | 120.4° |
| C8 | C10 | C11 | 118.4° | 119.2° |
| C10 | C8 | H3 | 119.0° | 120.6° |
| C7 | C9 | N18 | 123.2° | 122.7° |
| C9 | C7 | H2 | 120.9° | 119.7° |
| C7 | C9 | H12 | 118.4° | 118.6° |
| C3 | C6 | C4 | 121.9° | 120.2° |
| C6 | C3 | C1 | 119.6° | 120.0° |
| C6 | C3 | H11 | 120.2° | 120.0° |
| C6 | C4 | C2 | 118.4° | 120.1° |
| C6 | C4 | H1 | 120.8° | 119.9° |
| C3 | C1 | C5 | 119.1° | 119.9° |
| C3 | C1 | H9 | 120.4° | 120.0° |
| C1 | C3 | H11 | 120.2° | 120.0° |
| C4 | C2 | C5 | 119.8° | 119.9° |
| C2 | C4 | H1 | 120.8° | 120.0° |
| C4 | C2 | H10 | 120.1° | 120.1° |
| C14 | C16 | C15 | 108.0° | 109.5° |
| C16 | C14 | H15 | 109.5° | 109.5° |
| C16 | C14 | H16 | 109.5° | 109.4° |
| C16 | C14 | H17 | 109.5° | 109.5° |
| C14 | C16 | H18 | 112.3° | 109.5° |
| C1 | C5 | C2 | 121.2° | 119.8° |
| C1 | C5 | C10 | 117.3° | 120.1° |
| C5 | C1 | H9 | 120.4° | 120.1° |
| C2 | C5 | C10 | 121.5° | 120.1° |
| C5 | C2 | H10 | 120.1° | 120.0° |
| C5 | C10 | C11 | 124.7° | 120.4° |
| C10 | C11 | N18 | 117.9° | 118.6° |
| C10 | C11 | N17 | 115.1° | 115.9° |
| C9 | N18 | C11 | 120.4° | 119.8° |
| C9 | N18 | C12 | 118.4° | 116.3° |
| N18 | C9 | H12 | 118.4° | 118.7° |
| C16 | C15 | H6 | 109.5° | 109.5° |
| C16 | C15 | H7 | 109.5° | 109.4° |
| C16 | C15 | H8 | 109.4° | 109.5° |
| C15 | C16 | H18 | 112.3° | 109.5° |
| N18 | C11 | N17 | 127.0° | 125.5° |
| C11 | N18 | C12 | 121.2° | 123.9° |
| C11 | N17 | S22 | 120.8° | 122.3° |
| N18 | C12 | C13 | 109.6° | 110.6° |
| N18 | C12 | H13 | 109.5° | 109.2° |
| N18 | C12 | H14 | 109.4° | 109.2° |
| N17 | S22 | O19 | 111.8° | 104.6° |
| N17 | S22 | C13 | 102.1° | 102.7° |
| N17 | S22 | O20 | 110.4° | 104.6° |
| C12 | C13 | S22 | 107.3° | 107.2° |
| C12 | C13 | H4 | 110.0° | 109.9° |
| C12 | C13 | H5 | 110.0° | 109.9° |
| C13 | C12 | H13 | 109.4° | 109.3° |
| C13 | C12 | H14 | 109.4° | 109.3° |
| O19 | S22 | C13 | 106.5° | 110.7° |
| O19 | S22 | O20 | 119.5° | 121.3° |
| C13 | S22 | O20 | 104.8° | 110.8° |
| S22 | C13 | H4 | 110.0° | 110.0° |
| S22 | C13 | H5 | 110.0° | 109.9° |
| H4 | C13 | H5 | 109.5° | 109.9° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H6 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.3° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C6 | C3 | C4 | 178.4° | 180.0° |
| O21 | C6 | C3 | C1 | 178.6° | 180.0° |
| O21 | C6 | C4 | C2 | 178.6° | 180.0° |
| C6 | O21 | C16 | C14 | 144.3° | 84.8° |
| C6 | O21 | C16 | C15 | 102.1° | 155.2° |
| O21 | C6 | C4 | H1 | 1.4° | 0.2° |
| O21 | C6 | C3 | H11 | 1.4° | 0.1° |
| C6 | O21 | C16 | H18 | 22.5° | 35.2° |
| C16 | O21 | C6 | C3 | 114.1° | 174.6° |
| C16 | O21 | C6 | C4 | 67.5° | 5.4° |
| O21 | C16 | C14 | C15 | 112.5° | 120.0° |
| O21 | C16 | C14 | H18 | 123.0° | 120.0° |
| O21 | C16 | C15 | H18 | 125.7° | 120.0° |
| O21 | C16 | C15 | H6 | 180.0° | 179.9° |
| O21 | C16 | C15 | H7 | 60.0° | 59.9° |
| O21 | C16 | C15 | H8 | 60.0° | 60.0° |
| O21 | C16 | C14 | H15 | 180.0° | 60.0° |
| O21 | C16 | C14 | H16 | 60.0° | 180.0° |
| O21 | C16 | C14 | H17 | 60.0° | 60.1° |
| C7 | C8 | C10 | H3 | 180.0° | 179.9° |
| C8 | C7 | C9 | H2 | 180.0° | 179.7° |
| C7 | C8 | C10 | C5 | 179.1° | 179.9° |
| C7 | C8 | C10 | C11 | 0.6° | 0.1° |
| C8 | C7 | C9 | N18 | 0.3° | 0.0° |
| C8 | C7 | C9 | H12 | 179.6° | 179.9° |
| C10 | C8 | C7 | C9 | 0.5° | 0.6° |
| C8 | C10 | C5 | C1 | 48.0° | 65.0° |
| C8 | C10 | C5 | C2 | 131.0° | 114.5° |
| C8 | C10 | C5 | C11 | 179.6° | 180.0° |
| C8 | C10 | C11 | N18 | 1.8° | 1.4° |
| C8 | C10 | C11 | N17 | 178.0° | 177.7° |
| C10 | C8 | C7 | H2 | 179.5° | 179.7° |
| C7 | C9 | N18 | H12 | 180.0° | 180.0° |
| C7 | C9 | N18 | C11 | 0.9° | 1.4° |
| C7 | C9 | N18 | C12 | 179.1° | 177.4° |
| C9 | C7 | C8 | H3 | 179.5° | 179.5° |
| C6 | C3 | C1 | H11 | 180.0° | 180.0° |
| C3 | C6 | C4 | C2 | 0.3° | 0.0° |
| C6 | C3 | C1 | C5 | 0.0° | 0.3° |
| C3 | C6 | C4 | H1 | 179.7° | 179.8° |
| C6 | C3 | C1 | H9 | 180.0° | 179.7° |
| C4 | C6 | C3 | C1 | 0.2° | 0.0° |
| C6 | C4 | C2 | H1 | 180.0° | 179.8° |
| C6 | C4 | C2 | C5 | 0.1° | 0.3° |
| C6 | C4 | C2 | H10 | 179.9° | 179.7° |
| C4 | C6 | C3 | H11 | 179.8° | 180.0° |
| C3 | C1 | C5 | H9 | 180.0° | 180.0° |
| C3 | C1 | C5 | C2 | 0.2° | 0.6° |
| C3 | C1 | C5 | C10 | 179.2° | 180.0° |
| C4 | C2 | C5 | C1 | 0.1° | 0.6° |
| C4 | C2 | C5 | H10 | 180.0° | 180.0° |
| C4 | C2 | C5 | C10 | 179.1° | 180.0° |
| C14 | C16 | C15 | H18 | 124.4° | 120.0° |
| C14 | C16 | C15 | H6 | 70.1° | 60.0° |
| C14 | C16 | C15 | H7 | 49.9° | 180.0° |
| C14 | C16 | C15 | H8 | 169.9° | 60.1° |
| C16 | C14 | H15 | H16 | 120.0° | 120.0° |
| C16 | C14 | H15 | H17 | 120.0° | 120.0° |
| C16 | C14 | H16 | H17 | 120.0° | 120.0° |
| C1 | C5 | C2 | C10 | 179.0° | 179.4° |
| C1 | C5 | C10 | C11 | 132.4° | 115.1° |
| C1 | C5 | C2 | H10 | 179.9° | 179.4° |
| C5 | C1 | C3 | H11 | 180.0° | 179.7° |
| C2 | C5 | C10 | C11 | 48.6° | 65.5° |
| C5 | C2 | C4 | H1 | 179.9° | 179.9° |
| C2 | C5 | C1 | H9 | 179.8° | 179.4° |
| C5 | C10 | C11 | N18 | 177.8° | 178.6° |
| C5 | C10 | C11 | N17 | 2.5° | 2.3° |
| C5 | C10 | C8 | H3 | 0.9° | 0.2° |
| C10 | C5 | C1 | H9 | 0.7° | 0.0° |
| C10 | C5 | C2 | H10 | 0.9° | 0.0° |
| C10 | C11 | N18 | C9 | 1.9° | 2.0° |
| C10 | C11 | N18 | N17 | 179.7° | 179.0° |
| C10 | C11 | N18 | C12 | 178.1° | 176.7° |
| C10 | C11 | N17 | S22 | 178.7° | 180.0° |
| C11 | C10 | C8 | H3 | 179.4° | 179.8° |
| C9 | N18 | C11 | C12 | 180.0° | 178.7° |
| C9 | N18 | C11 | N17 | 177.7° | 177.0° |
| C9 | N18 | C12 | C13 | 143.0° | 144.7° |
| N18 | C9 | C7 | H2 | 179.7° | 179.7° |
| C9 | N18 | C12 | H13 | 22.9° | 24.4° |
| C9 | N18 | C12 | H14 | 97.0° | 95.0° |
| C16 | C15 | H6 | H7 | 120.0° | 120.0° |
| C16 | C15 | H6 | H8 | 120.0° | 120.0° |
| C16 | C15 | H7 | H8 | 120.0° | 119.9° |
| C15 | C16 | C14 | H15 | 67.4° | 180.0° |
| C15 | C16 | C14 | H16 | 172.5° | 60.0° |
| C15 | C16 | C14 | H17 | 52.6° | 60.0° |
| N18 | C11 | N17 | S22 | 1.0° | 0.9° |
| C11 | N18 | C12 | C13 | 37.0° | 36.6° |
| C11 | N18 | C9 | H12 | 179.1° | 178.6° |
| C11 | N18 | C12 | H13 | 157.0° | 156.8° |
| C11 | N18 | C12 | H14 | 83.0° | 83.7° |
| N17 | C11 | N18 | C12 | 2.3° | 4.3° |
| C11 | N17 | S22 | O19 | 88.9° | 139.6° |
| C11 | N17 | S22 | C13 | 24.6° | 23.9° |
| C11 | N17 | S22 | O20 | 135.6° | 91.9° |
| N18 | C12 | C13 | H13 | 120.0° | 120.3° |
| N18 | C12 | C13 | H14 | 120.0° | 120.3° |
| N18 | C12 | C13 | S22 | 61.9° | 57.4° |
| N18 | C12 | C13 | H4 | 57.8° | 176.8° |
| N18 | C12 | C13 | H5 | 178.5° | 62.1° |
| C12 | N18 | C9 | H12 | 0.9° | 2.6° |
| N18 | C12 | H13 | H14 | 120.0° | 119.4° |
| N17 | S22 | C13 | C12 | 54.7° | 50.6° |
| N17 | S22 | O19 | C13 | 110.7° | 110.0° |
| N17 | S22 | O19 | O20 | 131.0° | 117.5° |
| N17 | S22 | C13 | O20 | 115.2° | 111.2° |
| N17 | S22 | C13 | H4 | 64.9° | 170.0° |
| N17 | S22 | C13 | H5 | 174.4° | 68.8° |
| C12 | C13 | S22 | O19 | 62.6° | 161.8° |
| C12 | C13 | S22 | H4 | 119.7° | 119.4° |
| C12 | C13 | S22 | H5 | 119.7° | 119.4° |
| C12 | C13 | S22 | O20 | 169.9° | 60.6° |
| C12 | C13 | H4 | H5 | 121.0° | 121.1° |
| C13 | C12 | H13 | H14 | 119.9° | 119.5° |
| O19 | S22 | C13 | O20 | 127.5° | 137.6° |
| O19 | S22 | C13 | H4 | 177.7° | 78.8° |
| O19 | S22 | C13 | H5 | 57.1° | 42.4° |
| S22 | C13 | H4 | H5 | 121.0° | 121.2° |
| S22 | C13 | C12 | H13 | 178.1° | 177.6° |
| S22 | C13 | C12 | H14 | 58.1° | 62.9° |
| O20 | S22 | C13 | H4 | 50.2° | 58.8° |
| O20 | S22 | C13 | H5 | 70.5° | 179.9° |
| H1 | C4 | C2 | H10 | 0.1° | 0.1° |
| H2 | C7 | C8 | H3 | 0.5° | 0.2° |
| H2 | C7 | C9 | H12 | 0.3° | 0.3° |
| H4 | C13 | C12 | H13 | 62.3° | 62.9° |
| H4 | C13 | C12 | H14 | 177.8° | 56.6° |
| H5 | C13 | C12 | H13 | 58.4° | 58.2° |
| H5 | C13 | C12 | H14 | 61.5° | 177.7° |
| H6 | C15 | H7 | H8 | 120.0° | 120.1° |
| H6 | C15 | C16 | H18 | 54.3° | 60.0° |
| H7 | C15 | C16 | H18 | 174.3° | 60.0° |
| H8 | C15 | C16 | H18 | 65.7° | 179.9° |
| H9 | C1 | C3 | H11 | 0.0° | 0.3° |
| H15 | C14 | H16 | H17 | 120.0° | 120.1° |
| H15 | C14 | C16 | H18 | 57.0° | 60.0° |
| H16 | C14 | C16 | H18 | 63.0° | 60.0° |
| H17 | C14 | C16 | H18 | 177.0° | 180.0° |
