91S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.49Å | |
| O1 | C18 | doub | 1.21Å | 1.25Å | |
| C19 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | N3 | sing | 1.35Å | 1.31Å | |
| N3 | C15 | sing | 1.47Å | 1.51Å | |
| N3 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C14 | N2 | sing | 1.47Å | 1.40Å | |
| C17 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | C10 | sing | 1.38Å | 1.39Å | |
| CL | C7 | sing | 1.74Å | 1.79Å | |
| C8 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.42Å | 1.45Å | Aromatic |
| C10 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.42Å | 1.36Å | Aromatic |
| N | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| F | C4 | sing | 1.35Å | 1.37Å | |
| C6 | C13 | doub | 1.39Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | N1 | doub | 1.34Å | 1.37Å | Aromatic |
| C11 | N1 | sing | 1.31Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.47Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.37Å | |
| C5 | C | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C | O | sing | 1.36Å | 1.32Å | |
| C | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.35Å | Aromatic |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| O | H16 | sing | 0.97Å | 0.95Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 112.4° | 109.5° |
| C20 | C19 | H1 | 108.7° | 109.5° |
| C20 | C19 | H2 | 108.8° | 109.5° |
| C19 | C20 | H3 | 109.5° | 109.5° |
| C19 | C20 | H4 | 109.5° | 109.4° |
| C19 | C20 | H5 | 109.4° | 109.4° |
| O1 | C18 | C19 | 115.2° | 120.0° |
| O1 | C18 | N3 | 120.3° | 120.1° |
| C19 | C18 | N3 | 124.4° | 120.0° |
| C18 | C19 | H1 | 108.7° | 109.4° |
| C18 | C19 | H2 | 108.7° | 109.5° |
| C18 | N3 | C15 | 124.9° | 120.8° |
| C18 | N3 | C16 | 121.3° | 120.9° |
| C15 | N3 | C16 | 113.8° | 118.3° |
| N3 | C15 | C14 | 109.6° | 108.5° |
| N3 | C15 | H6 | 109.4° | 109.6° |
| N3 | C15 | H7 | 109.5° | 109.6° |
| N3 | C16 | C17 | 109.8° | 108.6° |
| N3 | C16 | H10 | 109.4° | 109.7° |
| N3 | C16 | H11 | 109.4° | 109.6° |
| C15 | C14 | N2 | 105.8° | 109.4° |
| C14 | C15 | H6 | 109.5° | 109.6° |
| C14 | C15 | H7 | 109.4° | 109.7° |
| C15 | C14 | H8 | 110.4° | 109.5° |
| C15 | C14 | H9 | 110.4° | 109.5° |
| C16 | C17 | N2 | 108.3° | 109.4° |
| C17 | C16 | H10 | 109.4° | 109.6° |
| C17 | C16 | H11 | 109.4° | 109.6° |
| C16 | C17 | H12 | 109.7° | 109.5° |
| C16 | C17 | H13 | 109.8° | 109.5° |
| C14 | N2 | C17 | 121.3° | 111.2° |
| C14 | N2 | C10 | 118.2° | 111.0° |
| N2 | C14 | H8 | 110.4° | 109.5° |
| N2 | C14 | H9 | 110.4° | 109.4° |
| C17 | N2 | C10 | 119.3° | 110.9° |
| N2 | C17 | H12 | 109.8° | 109.5° |
| N2 | C17 | H13 | 109.8° | 109.4° |
| N2 | C10 | C9 | 125.5° | 120.9° |
| N2 | C10 | N | 114.7° | 120.8° |
| CL | C7 | C8 | 118.6° | 119.6° |
| CL | C7 | C6 | 118.4° | 119.6° |
| C7 | C8 | C9 | 122.2° | 119.9° |
| C8 | C7 | C6 | 123.0° | 120.8° |
| C7 | C8 | H15 | 118.9° | 120.1° |
| C8 | C9 | C10 | 125.3° | 121.9° |
| C8 | C9 | C12 | 116.4° | 120.0° |
| C9 | C8 | H15 | 118.9° | 120.1° |
| C9 | C10 | N | 119.6° | 118.3° |
| C10 | C9 | C12 | 118.2° | 118.1° |
| C10 | N | C11 | 117.9° | 121.5° |
| C7 | C6 | C13 | 112.6° | 120.5° |
| C7 | C6 | C5 | 126.5° | 119.7° |
| C9 | C12 | C13 | 119.0° | 119.4° |
| C9 | C12 | N1 | 120.8° | 118.7° |
| N | C11 | N1 | 125.0° | 122.9° |
| N | C11 | H14 | 117.5° | 118.6° |
| F | C4 | C5 | 116.2° | 120.1° |
| F | C4 | C3 | 124.6° | 120.0° |
| C13 | C6 | C5 | 120.7° | 119.7° |
| C6 | C13 | C12 | 126.7° | 119.4° |
| C6 | C13 | F1 | 117.6° | 120.3° |
| C6 | C5 | C4 | 121.2° | 120.2° |
| C6 | C5 | C | 118.4° | 120.2° |
| C13 | C12 | N1 | 120.1° | 121.9° |
| C12 | C13 | F1 | 115.7° | 120.3° |
| C12 | N1 | C11 | 117.5° | 120.5° |
| N1 | C11 | H14 | 117.4° | 118.5° |
| C5 | C4 | C3 | 119.1° | 119.9° |
| C4 | C5 | C | 120.5° | 119.7° |
| C4 | C3 | C2 | 119.3° | 120.1° |
| C4 | C3 | H17 | 120.3° | 119.9° |
| C5 | C | O | 123.0° | 120.1° |
| C5 | C | C1 | 118.4° | 119.8° |
| C3 | C2 | C1 | 120.5° | 120.4° |
| C2 | C3 | H17 | 120.3° | 119.9° |
| C3 | C2 | H18 | 119.8° | 119.8° |
| O | C | C1 | 118.5° | 120.1° |
| C | O | H16 | 109.5° | 114.0° |
| C | C1 | C2 | 122.1° | 120.2° |
| C | C1 | H19 | 118.9° | 119.9° |
| C1 | C2 | H18 | 119.8° | 119.9° |
| C2 | C1 | H19 | 118.9° | 119.9° |
| H1 | C19 | H2 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.8° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.8° |
| H12 | C17 | H13 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | O1 | 53.1° | 0.0° |
| C20 | C19 | C18 | H1 | 120.4° | 120.0° |
| C20 | C19 | C18 | H2 | 120.4° | 120.0° |
| C20 | C19 | C18 | N3 | 123.1° | 179.7° |
| C20 | C19 | H1 | H2 | 118.7° | 120.0° |
| C19 | C20 | H3 | H4 | 120.0° | 120.0° |
| C19 | C20 | H3 | H5 | 120.0° | 120.0° |
| C19 | C20 | H4 | H5 | 120.0° | 119.9° |
| O1 | C18 | C19 | N3 | 176.2° | 179.7° |
| O1 | C18 | N3 | C15 | 0.2° | 0.0° |
| O1 | C18 | N3 | C16 | 177.1° | 179.7° |
| O1 | C18 | C19 | H1 | 173.5° | 120.0° |
| O1 | C18 | C19 | H2 | 67.4° | 120.0° |
| C19 | C18 | N3 | C15 | 176.1° | 179.7° |
| C19 | C18 | N3 | C16 | 6.9° | 0.5° |
| C18 | C19 | H1 | H2 | 118.7° | 120.0° |
| C18 | C19 | C20 | H3 | 180.0° | 180.0° |
| C18 | C19 | C20 | H4 | 60.0° | 60.0° |
| C18 | C19 | C20 | H5 | 60.0° | 60.0° |
| C18 | N3 | C15 | C16 | 177.2° | 179.7° |
| C18 | N3 | C15 | C14 | 142.8° | 128.9° |
| C18 | N3 | C16 | C17 | 156.0° | 128.8° |
| N3 | C18 | C19 | H1 | 2.7° | 59.7° |
| N3 | C18 | C19 | H2 | 116.5° | 60.2° |
| C18 | N3 | C15 | H6 | 22.8° | 111.5° |
| C18 | N3 | C15 | H7 | 97.2° | 9.1° |
| C18 | N3 | C16 | H10 | 35.9° | 9.1° |
| C18 | N3 | C16 | H11 | 84.0° | 111.5° |
| N3 | C15 | C14 | H6 | 120.0° | 119.7° |
| N3 | C15 | C14 | H7 | 120.0° | 119.7° |
| C15 | N3 | C16 | C17 | 26.7° | 50.9° |
| N3 | C15 | C14 | N2 | 64.7° | 53.8° |
| N3 | C15 | H6 | H7 | 120.0° | 120.5° |
| N3 | C15 | C14 | H8 | 54.7° | 173.8° |
| N3 | C15 | C14 | H9 | 175.9° | 66.2° |
| C15 | N3 | C16 | H10 | 146.8° | 170.6° |
| C15 | N3 | C16 | H11 | 93.3° | 68.8° |
| C16 | N3 | C15 | C14 | 34.4° | 50.9° |
| N3 | C16 | C17 | H10 | 120.0° | 119.8° |
| N3 | C16 | C17 | H11 | 120.0° | 119.7° |
| N3 | C16 | C17 | N2 | 59.1° | 53.9° |
| C16 | N3 | C15 | H6 | 154.4° | 68.8° |
| C16 | N3 | C15 | H7 | 85.6° | 170.6° |
| N3 | C16 | H10 | H11 | 119.8° | 120.5° |
| N3 | C16 | C17 | H12 | 60.8° | 66.1° |
| N3 | C16 | C17 | H13 | 178.9° | 173.8° |
| C15 | C14 | N2 | H8 | 119.4° | 120.0° |
| C15 | C14 | N2 | H9 | 119.4° | 119.9° |
| C15 | C14 | N2 | C17 | 32.2° | 63.3° |
| C15 | C14 | N2 | C10 | 134.8° | 172.7° |
| C14 | C15 | H6 | H7 | 119.9° | 120.5° |
| C15 | C14 | H8 | H9 | 121.7° | 120.1° |
| C16 | C17 | N2 | C14 | 28.3° | 63.3° |
| C16 | C17 | N2 | H12 | 119.8° | 119.9° |
| C16 | C17 | N2 | H13 | 119.8° | 120.0° |
| C16 | C17 | N2 | C10 | 164.9° | 172.7° |
| C17 | C16 | H10 | H11 | 119.8° | 120.4° |
| C16 | C17 | H12 | H13 | 120.6° | 120.1° |
| C14 | N2 | C17 | C10 | 166.8° | 124.0° |
| C14 | N2 | C10 | C9 | 29.0° | 118.3° |
| C14 | N2 | C10 | N | 155.6° | 62.0° |
| N2 | C14 | C15 | H6 | 175.3° | 65.9° |
| N2 | C14 | C15 | H7 | 55.3° | 173.5° |
| N2 | C14 | H8 | H9 | 121.7° | 120.0° |
| C14 | N2 | C17 | H12 | 91.5° | 56.6° |
| C14 | N2 | C17 | H13 | 148.1° | 176.7° |
| C17 | N2 | C10 | C9 | 163.7° | 117.6° |
| C17 | N2 | C10 | N | 11.6° | 62.1° |
| C17 | N2 | C14 | H8 | 87.2° | 176.7° |
| C17 | N2 | C14 | H9 | 151.6° | 56.6° |
| N2 | C17 | C16 | H10 | 179.1° | 173.6° |
| N2 | C17 | C16 | H11 | 61.0° | 65.8° |
| N2 | C17 | H12 | H13 | 120.6° | 120.0° |
| N2 | C10 | C9 | C8 | 2.7° | 0.0° |
| N2 | C10 | C9 | N | 175.2° | 179.7° |
| N2 | C10 | C9 | C12 | 174.4° | 179.7° |
| N2 | C10 | N | C11 | 174.0° | 180.0° |
| C10 | N2 | C14 | H8 | 105.9° | 52.7° |
| C10 | N2 | C14 | H9 | 15.3° | 67.3° |
| C10 | N2 | C17 | H12 | 75.3° | 67.4° |
| C10 | N2 | C17 | H13 | 45.1° | 52.7° |
| CL | C7 | C8 | C6 | 177.9° | 180.0° |
| CL | C7 | C8 | C9 | 179.0° | 180.0° |
| CL | C7 | C6 | C13 | 179.6° | 179.5° |
| CL | C7 | C6 | C5 | 5.0° | 0.0° |
| CL | C7 | C8 | H15 | 1.0° | 0.0° |
| C7 | C8 | C9 | H15 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C9 | C12 | 2.9° | 0.2° |
| C8 | C7 | C6 | C13 | 2.5° | 0.5° |
| C8 | C7 | C6 | C5 | 177.1° | 180.0° |
| C8 | C9 | C10 | C12 | 177.2° | 179.8° |
| C8 | C9 | C10 | N | 172.4° | 179.7° |
| C9 | C8 | C7 | C6 | 3.1° | 0.0° |
| C8 | C9 | C12 | C13 | 2.4° | 0.0° |
| C8 | C9 | C12 | N1 | 177.8° | 179.7° |
| C9 | C10 | N | C11 | 10.3° | 0.3° |
| C10 | C9 | C12 | C13 | 179.9° | 179.8° |
| C10 | C9 | C12 | N1 | 4.8° | 0.5° |
| C10 | C9 | C8 | H15 | 0.2° | 0.1° |
| N | C10 | C9 | C12 | 10.4° | 0.5° |
| C10 | N | C11 | N1 | 5.2° | 0.0° |
| C10 | N | C11 | H14 | 174.8° | 179.9° |
| C7 | C6 | C13 | C5 | 174.9° | 179.5° |
| C7 | C6 | C13 | C12 | 2.2° | 0.8° |
| C7 | C6 | C5 | C4 | 74.9° | 90.3° |
| C7 | C6 | C13 | F1 | 178.5° | 179.9° |
| C7 | C6 | C5 | C | 104.1° | 90.0° |
| C6 | C7 | C8 | H15 | 176.9° | 179.9° |
| C9 | C12 | C13 | C6 | 2.3° | 0.5° |
| C9 | C12 | C13 | N1 | 175.4° | 179.7° |
| C9 | C12 | N1 | C11 | 0.4° | 0.3° |
| C9 | C12 | C13 | F1 | 178.4° | 179.7° |
| C12 | C9 | C8 | H15 | 177.1° | 179.7° |
| N | C11 | N1 | C12 | 0.4° | 0.0° |
| N | C11 | N1 | H14 | 180.0° | 179.9° |
| F | C4 | C5 | C6 | 0.6° | 0.0° |
| F | C4 | C5 | C3 | 177.2° | 180.0° |
| F | C4 | C5 | C | 179.7° | 179.8° |
| F | C4 | C3 | C2 | 179.2° | 180.0° |
| F | C4 | C3 | H17 | 0.8° | 0.0° |
| C6 | C13 | C12 | F1 | 179.3° | 179.1° |
| C6 | C13 | C12 | N1 | 177.7° | 179.2° |
| C13 | C6 | C5 | C4 | 110.9° | 90.2° |
| C13 | C6 | C5 | C | 70.0° | 89.5° |
| C5 | C6 | C13 | C12 | 177.1° | 179.7° |
| C6 | C5 | C4 | C | 179.0° | 179.7° |
| C6 | C5 | C4 | C3 | 176.5° | 180.0° |
| C5 | C6 | C13 | F1 | 3.6° | 0.6° |
| C6 | C5 | C | O | 6.0° | 0.0° |
| C6 | C5 | C | C1 | 177.3° | 180.0° |
| C13 | C12 | N1 | C11 | 174.9° | 180.0° |
| N1 | C12 | C13 | F1 | 3.0° | 0.0° |
| C12 | N1 | C11 | H14 | 179.6° | 179.9° |
| C5 | C4 | C3 | C2 | 2.3° | 0.0° |
| C4 | C5 | C | O | 174.9° | 179.7° |
| C4 | C5 | C | C1 | 1.8° | 0.3° |
| C5 | C4 | C3 | H17 | 177.7° | 180.0° |
| C3 | C4 | C5 | C | 2.5° | 0.2° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.3° |
| C4 | C3 | C2 | H18 | 178.7° | 180.0° |
| C5 | C | O | C1 | 176.7° | 180.0° |
| C5 | C | C1 | C2 | 0.8° | 0.1° |
| C5 | C | O | H16 | 180.0° | 90.0° |
| C5 | C | C1 | H19 | 179.2° | 180.0° |
| C3 | C2 | C1 | C | 0.6° | 0.2° |
| C3 | C2 | C1 | H18 | 180.0° | 179.7° |
| C3 | C2 | C1 | H19 | 179.4° | 179.7° |
| O | C | C1 | C2 | 176.1° | 180.0° |
| O | C | C1 | H19 | 4.0° | 0.1° |
| C | C1 | C2 | H19 | 180.0° | 179.9° |
| C1 | C | O | H16 | 3.3° | 90.0° |
| C | C1 | C2 | H18 | 179.5° | 179.9° |
| C1 | C2 | C3 | H17 | 178.7° | 179.8° |
| H1 | C19 | C20 | H3 | 59.6° | 60.0° |
| H1 | C19 | C20 | H4 | 60.4° | 180.0° |
| H1 | C19 | C20 | H5 | 179.6° | 60.0° |
| H2 | C19 | C20 | H3 | 59.6° | 60.0° |
| H2 | C19 | C20 | H4 | 179.6° | 60.0° |
| H2 | C19 | C20 | H5 | 60.4° | 180.0° |
| H3 | C20 | H4 | H5 | 120.0° | 120.1° |
| H6 | C15 | C14 | H8 | 65.3° | 54.1° |
| H6 | C15 | C14 | H9 | 55.9° | 174.2° |
| H7 | C15 | C14 | H8 | 174.7° | 66.5° |
| H7 | C15 | C14 | H9 | 64.1° | 53.6° |
| H10 | C16 | C17 | H12 | 59.3° | 53.6° |
| H10 | C16 | C17 | H13 | 61.1° | 66.5° |
| H11 | C16 | C17 | H12 | 179.2° | 174.2° |
| H11 | C16 | C17 | H13 | 58.8° | 54.1° |
| H17 | C3 | C2 | H18 | 1.3° | 0.0° |
| H18 | C2 | C1 | H19 | 0.6° | 0.0° |
