S26
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C4 | sing | 1.74Å | 1.79Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.49Å | Aromatic |
| C1 | N7 | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | S9 | sing | 1.76Å | 1.68Å | Aromatic |
| C19 | C18 | doub | 1.33Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| N7 | C8 | doub | 1.29Å | 1.36Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.75Å | Aromatic |
| C20 | C16 | doub | 1.33Å | 1.39Å | Aromatic |
| C8 | S9 | sing | 1.76Å | 1.75Å | Aromatic |
| C8 | N11 | sing | 1.38Å | 1.34Å | |
| C16 | S17 | sing | 1.76Å | 1.74Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | N11 | sing | 1.47Å | 1.50Å | |
| C15 | C14 | sing | 1.51Å | 1.48Å | |
| N11 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O21 | doub | 1.21Å | 1.28Å | |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C14 | C23 | sing | 1.47Å | 1.49Å | |
| C14 | C13 | doub | 1.35Å | 1.47Å | |
| C13 | O22 | sing | 1.35Å | 1.48Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| O22 | H6 | sing | 0.97Å | 0.95Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | O1 | sing | 1.35Å | 40.60Å | |
| O1 | C9 | sing | 1.45Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C23 | O2 | doub | 1.22Å | 40.60Å | |
| C9 | H3 | sing | 1.09Å | 0.00Å | |
| C9 | H4 | sing | 1.09Å | 0.00Å | |
| C10 | H5 | sing | 1.09Å | 0.00Å | |
| C10 | H12 | sing | 1.09Å | 0.00Å | |
| C10 | H13 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C4 | C5 | 118.1° | 120.0° |
| CL | C4 | C3 | 120.2° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.6° |
| C5 | C4 | C3 | 121.6° | 120.0° |
| C4 | C5 | H1 | 119.4° | 119.7° |
| C5 | C6 | C1 | 120.4° | 120.5° |
| C6 | C5 | H1 | 119.3° | 119.7° |
| C5 | C6 | H2 | 119.8° | 119.8° |
| C4 | C3 | C2 | 118.3° | 120.2° |
| C4 | C3 | H11 | 120.8° | 119.9° |
| C6 | C1 | C2 | 117.6° | 118.3° |
| C6 | C1 | N7 | 132.4° | 128.7° |
| C1 | C6 | H2 | 119.8° | 119.8° |
| C3 | C2 | C1 | 120.8° | 120.5° |
| C3 | C2 | S9 | 126.3° | 131.2° |
| C2 | C3 | H11 | 120.9° | 119.9° |
| C2 | C1 | N7 | 110.0° | 112.9° |
| C1 | C2 | S9 | 112.9° | 108.4° |
| C1 | N7 | C8 | 112.8° | 117.9° |
| C2 | S9 | C8 | 89.6° | 90.4° |
| C18 | C19 | C20 | 116.6° | 114.9° |
| C19 | C18 | S17 | 107.6° | 109.6° |
| C18 | C19 | H9 | 121.7° | 122.6° |
| C19 | C18 | H10 | 126.2° | 125.2° |
| C19 | C20 | C16 | 111.0° | 114.9° |
| C19 | C20 | H8 | 124.5° | 122.6° |
| C20 | C19 | H9 | 121.7° | 122.5° |
| N7 | C8 | S9 | 114.6° | 110.4° |
| N7 | C8 | N11 | 116.3° | 124.8° |
| C18 | S17 | C16 | 93.3° | 91.0° |
| S17 | C18 | H10 | 126.2° | 125.2° |
| C20 | C16 | S17 | 111.5° | 109.6° |
| C20 | C16 | C15 | 124.0° | 125.2° |
| C16 | C20 | H8 | 124.5° | 122.5° |
| S9 | C8 | N11 | 128.9° | 124.8° |
| C8 | N11 | C15 | 126.3° | 126.0° |
| C8 | N11 | C12 | 116.9° | 126.1° |
| S17 | C16 | C15 | 124.5° | 125.2° |
| C16 | C15 | N11 | 109.0° | 110.1° |
| C16 | C15 | C14 | 111.3° | 110.4° |
| C16 | C15 | H7 | 112.8° | 110.1° |
| N11 | C15 | C14 | 97.5° | 106.2° |
| C15 | N11 | C12 | 116.7° | 107.9° |
| N11 | C15 | H7 | 112.5° | 110.1° |
| C15 | C14 | C23 | 119.1° | 126.6° |
| C15 | C14 | C13 | 114.4° | 106.8° |
| C14 | C15 | H7 | 112.8° | 109.8° |
| N11 | C12 | O21 | 128.4° | 125.0° |
| N11 | C12 | C13 | 107.9° | 109.9° |
| O21 | C12 | C13 | 123.7° | 125.0° |
| C12 | C13 | C14 | 103.4° | 109.2° |
| C12 | C13 | O22 | 128.1° | 125.4° |
| C23 | C14 | C13 | 126.5° | 126.6° |
| C14 | C23 | O1 | 98.7° | 120.0° |
| C14 | C23 | O2 | 98.7° | 120.0° |
| C14 | C13 | O22 | 128.5° | 125.4° |
| C13 | O22 | H6 | 109.5° | 114.0° |
| C23 | O1 | C9 | 90.0° | 117.0° |
| O1 | C23 | O2 | 0.0° | 120.0° |
| O1 | C9 | C10 | 90.0° | 109.5° |
| O1 | C9 | H3 | 90.0° | 109.5° |
| O1 | C9 | H4 | 90.0° | 109.5° |
| C10 | C9 | H3 | 90.0° | 109.5° |
| C10 | C9 | H4 | 90.0° | 109.4° |
| C9 | C10 | H5 | 90.0° | 109.5° |
| C9 | C10 | H12 | 90.0° | 109.5° |
| C9 | C10 | H13 | 90.0° | 109.5° |
| H3 | C9 | H4 | 90.0° | 109.5° |
| H5 | C10 | H12 | 90.0° | 109.4° |
| H5 | C10 | H13 | 90.0° | 109.5° |
| H12 | C10 | H13 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C4 | C5 | C3 | 179.6° | 179.7° |
| CL | C4 | C5 | C6 | 179.6° | 179.7° |
| CL | C4 | C3 | C2 | 180.0° | 179.7° |
| CL | C4 | C5 | H1 | 0.4° | 0.3° |
| CL | C4 | C3 | H11 | 0.0° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H2 | 179.4° | 180.0° |
| C5 | C4 | C3 | H11 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | N7 | 179.8° | 180.0° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | S9 | 179.9° | 180.0° |
| C3 | C4 | C5 | H1 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | N7 | 179.9° | 180.0° |
| C6 | C1 | C2 | S9 | 179.9° | 180.0° |
| C6 | C1 | N7 | C8 | 178.7° | 180.0° |
| C1 | C6 | C5 | H1 | 179.4° | 180.0° |
| C3 | C2 | C1 | S9 | 179.8° | 180.0° |
| C3 | C2 | C1 | N7 | 179.8° | 180.0° |
| C3 | C2 | S9 | C8 | 178.8° | 180.0° |
| C2 | C1 | N7 | C8 | 1.4° | 0.0° |
| C1 | C2 | S9 | C8 | 1.0° | 0.0° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | H11 | 179.9° | 180.0° |
| N7 | C1 | C2 | S9 | 0.0° | 0.0° |
| C1 | N7 | C8 | S9 | 2.3° | 0.0° |
| C1 | N7 | C8 | N11 | 177.7° | 180.0° |
| N7 | C1 | C6 | H2 | 0.2° | 0.0° |
| C2 | S9 | C8 | N7 | 1.9° | 0.0° |
| C2 | S9 | C8 | N11 | 176.6° | 180.0° |
| S9 | C2 | C3 | H11 | 0.1° | 0.0° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C19 | C18 | S17 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | C16 | 1.6° | 0.0° |
| C19 | C18 | S17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | H8 | 178.4° | 180.0° |
| C20 | C19 | C18 | S17 | 1.0° | 0.0° |
| C19 | C20 | C16 | H8 | 180.0° | 180.0° |
| C19 | C20 | C16 | S17 | 1.5° | 0.0° |
| C19 | C20 | C16 | C15 | 179.9° | 179.7° |
| C20 | C19 | C18 | H10 | 179.0° | 180.0° |
| N7 | C8 | S9 | N11 | 174.7° | 179.9° |
| N7 | C8 | N11 | C15 | 18.8° | 0.1° |
| N7 | C8 | N11 | C12 | 157.9° | 179.5° |
| C18 | S17 | C16 | C20 | 0.9° | 0.0° |
| C18 | S17 | C16 | C15 | 179.2° | 179.7° |
| S17 | C18 | C19 | H9 | 179.0° | 180.0° |
| C20 | C16 | S17 | C15 | 178.4° | 179.7° |
| C20 | C16 | C15 | N11 | 150.9° | 140.3° |
| C20 | C16 | C15 | C14 | 102.7° | 102.8° |
| C20 | C16 | C15 | H7 | 25.2° | 18.7° |
| C16 | C20 | C19 | H9 | 178.3° | 180.0° |
| S9 | C8 | N11 | C15 | 166.5° | 180.0° |
| S9 | C8 | N11 | C12 | 16.7° | 0.4° |
| C8 | N11 | C15 | C16 | 67.6° | 60.4° |
| C8 | N11 | C15 | C12 | 176.8° | 179.7° |
| C8 | N11 | C15 | C14 | 176.8° | 180.0° |
| C8 | N11 | C12 | O21 | 3.0° | 0.1° |
| C8 | N11 | C12 | C13 | 177.3° | 179.9° |
| C8 | N11 | C15 | H7 | 58.2° | 61.1° |
| S17 | C16 | C15 | N11 | 27.3° | 40.1° |
| S17 | C16 | C15 | C14 | 79.1° | 76.9° |
| S17 | C16 | C15 | H7 | 153.0° | 161.6° |
| S17 | C16 | C20 | H8 | 178.5° | 180.0° |
| C16 | S17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C15 | N11 | C14 | 115.6° | 119.6° |
| C16 | C15 | N11 | H7 | 125.8° | 121.6° |
| C16 | C15 | C14 | H7 | 127.9° | 121.6° |
| C16 | C15 | N11 | C12 | 115.6° | 119.2° |
| C16 | C15 | C14 | C23 | 65.8° | 60.8° |
| C16 | C15 | C14 | C13 | 113.6° | 119.0° |
| C15 | C16 | C20 | H8 | 0.1° | 0.3° |
| N11 | C15 | C14 | H7 | 118.3° | 119.0° |
| C15 | N11 | C12 | O21 | 179.9° | 179.8° |
| C15 | N11 | C12 | C13 | 0.2° | 0.2° |
| N11 | C15 | C14 | C23 | 179.6° | 179.9° |
| N11 | C15 | C14 | C13 | 0.1° | 0.3° |
| C14 | C15 | N11 | C12 | 0.1° | 0.3° |
| C15 | C14 | C13 | C12 | 0.3° | 0.2° |
| C15 | C14 | C23 | C13 | 179.4° | 179.7° |
| C15 | C14 | C13 | O22 | 179.4° | 179.8° |
| C15 | C14 | C23 | O1 | 100.6° | 0.2° |
| C15 | C14 | C23 | O2 | 100.6° | 179.7° |
| N11 | C12 | O21 | C13 | 179.6° | 180.0° |
| N11 | C12 | C13 | C14 | 0.3° | 0.0° |
| N11 | C12 | C13 | O22 | 179.4° | 180.0° |
| C12 | N11 | C15 | H7 | 118.5° | 119.2° |
| O21 | C12 | C13 | C14 | 180.0° | 180.0° |
| O21 | C12 | C13 | O22 | 0.3° | 0.0° |
| C12 | C13 | C14 | C23 | 179.7° | 180.0° |
| C12 | C13 | C14 | O22 | 179.6° | 180.0° |
| C12 | C13 | O22 | H6 | 180.0° | 0.0° |
| C23 | C14 | C13 | O22 | 0.0° | 0.0° |
| C23 | C14 | C15 | H7 | 62.1° | 60.8° |
| C14 | C23 | O1 | O2 | 90.0° | 179.9° |
| C14 | C23 | O1 | C9 | 90.0° | 180.0° |
| C14 | C13 | O22 | H6 | 0.4° | 180.0° |
| C13 | C14 | C15 | H7 | 118.5° | 119.4° |
| C13 | C14 | C23 | O1 | 78.8° | 180.0° |
| C13 | C14 | C23 | O2 | 78.8° | 0.0° |
| H1 | C5 | C6 | H2 | 0.6° | 0.1° |
| H8 | C20 | C19 | H9 | 1.7° | 0.0° |
| H9 | C19 | C18 | H10 | 1.0° | 0.0° |
| C23 | O1 | C9 | C10 | 90.0° | 180.0° |
| C23 | O1 | C9 | H3 | 90.0° | 60.0° |
| C23 | O1 | C9 | H4 | 90.0° | 60.1° |
| O1 | C9 | C10 | H3 | 90.0° | 120.1° |
| O1 | C9 | C10 | H4 | 90.0° | 120.0° |
| C9 | O1 | C23 | O2 | 90.0° | 0.1° |
| O1 | C9 | H3 | H4 | 90.0° | 120.0° |
| O1 | C9 | C10 | H5 | 90.0° | 59.9° |
| O1 | C9 | C10 | H12 | 90.0° | 60.0° |
| O1 | C9 | C10 | H13 | 90.0° | 180.0° |
| C10 | C9 | H3 | H4 | 90.0° | 119.9° |
| C9 | C10 | H5 | H12 | 90.0° | 120.0° |
| C9 | C10 | H5 | H13 | 90.0° | 120.1° |
| C9 | C10 | H12 | H13 | 90.0° | 120.0° |
| H3 | C9 | C10 | H5 | 90.0° | 180.0° |
| H3 | C9 | C10 | H12 | 90.0° | 60.0° |
| H3 | C9 | C10 | H13 | 90.0° | 59.9° |
| H4 | C9 | C10 | H5 | 90.0° | 60.0° |
| H4 | C9 | C10 | H12 | 90.0° | 180.0° |
| H4 | C9 | C10 | H13 | 90.0° | 60.0° |
| H5 | C10 | H12 | H13 | 90.0° | 120.0° |
