SAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C3 | sing | 1.35Å | 1.32Å | |
| C3 | C2 | sing | 1.38Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O8 | sing | 1.43Å | 1.44Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| O8 | C9 | sing | 1.36Å | 1.39Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C15 | sing | 1.47Å | 1.31Å | |
| C15 | N16 | doub | 1.29Å | 1.17Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | C17 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C19 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | O20 | doub | 1.21Å | 1.23Å | |
| C19 | N21 | sing | 1.35Å | 1.34Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N21 | H212 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C3 | C2 | 120.5° | 120.1° |
| F3 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.1° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C2 | C1 | C6 | 119.7° | 120.1° |
| C2 | C1 | C7 | 121.1° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C6 | C1 | C7 | 119.3° | 119.9° |
| C1 | C7 | O8 | 110.4° | 109.5° |
| C1 | C7 | H7C1 | 109.2° | 109.5° |
| C1 | C7 | H7C2 | 109.0° | 109.5° |
| O8 | C7 | H7C1 | 109.2° | 109.4° |
| O8 | C7 | H7C2 | 109.0° | 109.4° |
| C7 | O8 | C9 | 123.8° | 117.0° |
| H7C1 | C7 | H7C2 | 110.2° | 109.5° |
| O8 | C9 | C10 | 118.1° | 119.9° |
| O8 | C9 | C14 | 123.2° | 119.9° |
| C10 | C9 | C14 | 118.7° | 120.2° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C9 | C14 | C13 | 120.5° | 120.1° |
| C9 | C14 | H14 | 119.7° | 119.9° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| C10 | C11 | C12 | 121.4° | 119.9° |
| C10 | C11 | H11 | 119.3° | 120.0° |
| C12 | C11 | H11 | 119.3° | 120.1° |
| C11 | C12 | C13 | 118.1° | 119.8° |
| C11 | C12 | C15 | 117.5° | 120.1° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C14 | C13 | C12 | 120.6° | 119.9° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.1° |
| C13 | C12 | C15 | 124.5° | 120.1° |
| C12 | C15 | N16 | 116.8° | 120.0° |
| C12 | C15 | H15 | 121.6° | 120.0° |
| N16 | C15 | H15 | 121.6° | 120.0° |
| C15 | N16 | C17 | 120.3° | 120.0° |
| N16 | C17 | C18 | 110.5° | 109.4° |
| N16 | C17 | C19 | 111.9° | 109.5° |
| N16 | C17 | H17 | 106.7° | 109.5° |
| C18 | C17 | C19 | 108.1° | 109.5° |
| C18 | C17 | H17 | 110.6° | 109.4° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.4° | 109.5° |
| C19 | C17 | H17 | 109.1° | 109.5° |
| C17 | C19 | O20 | 119.3° | 120.0° |
| C17 | C19 | N21 | 119.1° | 120.0° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| O20 | C19 | N21 | 121.6° | 120.0° |
| C19 | N21 | H211 | 109.7° | 120.0° |
| C19 | N21 | H212 | 125.1° | 120.0° |
| H211 | N21 | H212 | 125.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C3 | C2 | C4 | 179.8° | 179.7° |
| F3 | C3 | C2 | C1 | 180.0° | 180.0° |
| F3 | C3 | C2 | H2 | 0.0° | 0.0° |
| F3 | C3 | C4 | C5 | 179.9° | 180.0° |
| F3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | C7 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.3° |
| C4 | C3 | C2 | H2 | 179.7° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | C7 | 179.9° | 179.9° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C2 | C1 | C7 | O8 | 44.8° | 90.0° |
| C2 | C1 | C7 | H7C1 | 75.2° | 150.0° |
| C2 | C1 | C7 | H7C2 | 164.4° | 30.0° |
| H2 | C2 | C1 | C6 | 180.0° | 180.0° |
| H2 | C2 | C1 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.8° |
| C5 | C6 | C1 | C7 | 179.6° | 179.8° |
| H5 | C5 | C6 | C1 | 179.6° | 179.8° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C1 | C7 | O8 | 135.1° | 90.0° |
| C6 | C1 | C7 | H7C1 | 104.9° | 30.0° |
| C6 | C1 | C7 | H7C2 | 15.5° | 150.1° |
| H6 | C6 | C1 | C7 | 0.4° | 0.0° |
| C1 | C7 | O8 | H7C1 | 120.0° | 120.1° |
| C1 | C7 | O8 | H7C2 | 119.6° | 120.0° |
| C1 | C7 | H7C1 | H7C2 | 119.6° | 120.0° |
| C1 | C7 | O8 | C9 | 171.3° | 180.0° |
| O8 | C7 | H7C1 | H7C2 | 119.6° | 119.9° |
| C7 | O8 | C9 | C10 | 169.7° | 180.0° |
| C7 | O8 | C9 | C14 | 10.2° | 0.3° |
| H7C1 | C7 | O8 | C9 | 51.3° | 60.0° |
| H7C2 | C7 | O8 | C9 | 69.1° | 60.0° |
| O8 | C9 | C10 | C14 | 179.9° | 179.7° |
| O8 | C9 | C10 | C11 | 180.0° | 180.0° |
| O8 | C9 | C10 | H10 | 0.0° | 0.0° |
| O8 | C9 | C14 | C13 | 179.6° | 179.9° |
| O8 | C9 | C14 | H14 | 0.4° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C14 | C13 | 0.3° | 0.2° |
| C10 | C9 | C14 | H14 | 179.7° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.2° |
| C14 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C14 | C13 | H14 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.5° | 0.1° |
| C9 | C14 | C13 | H13 | 179.5° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | C15 | 180.0° | 180.0° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.3° |
| C11 | C12 | C13 | C15 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 179.6° | 179.7° |
| C11 | C12 | C15 | N16 | 173.7° | 180.0° |
| C11 | C12 | C15 | H15 | 6.4° | 0.1° |
| H11 | C11 | C12 | C13 | 180.0° | 179.7° |
| H11 | C11 | C12 | C15 | 0.1° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C15 | 179.6° | 179.9° |
| H14 | C14 | C13 | C12 | 179.5° | 180.0° |
| H14 | C14 | C13 | H13 | 0.5° | 0.0° |
| C13 | C12 | C15 | N16 | 6.3° | 0.2° |
| C13 | C12 | C15 | H15 | 173.7° | 179.7° |
| H13 | C13 | C12 | C15 | 0.4° | 0.1° |
| C12 | C15 | N16 | H15 | 180.0° | 179.9° |
| C12 | C15 | N16 | C17 | 165.7° | 180.0° |
| C15 | N16 | C17 | C18 | 132.7° | 120.0° |
| C15 | N16 | C17 | C19 | 106.8° | 120.0° |
| C15 | N16 | C17 | H17 | 12.5° | 0.1° |
| H15 | C15 | N16 | C17 | 14.2° | 0.1° |
| N16 | C17 | C18 | C19 | 122.7° | 120.0° |
| N16 | C17 | C18 | H17 | 117.9° | 120.0° |
| N16 | C17 | C19 | H17 | 117.8° | 120.1° |
| N16 | C17 | C18 | H181 | 9.1° | 60.0° |
| N16 | C17 | C18 | H182 | 129.1° | 180.0° |
| N16 | C17 | C18 | H183 | 110.9° | 60.0° |
| N16 | C17 | C19 | O20 | 148.5° | 0.0° |
| N16 | C17 | C19 | N21 | 32.1° | 180.0° |
| C18 | C17 | C19 | H17 | 120.3° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.1° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C17 | C19 | O20 | 89.7° | 120.0° |
| C18 | C17 | C19 | N21 | 89.7° | 60.0° |
| C19 | C17 | C18 | H181 | 113.6° | 60.0° |
| C19 | C17 | C18 | H182 | 6.4° | 60.0° |
| C19 | C17 | C18 | H183 | 126.4° | 180.0° |
| C17 | C19 | O20 | N21 | 179.4° | 180.0° |
| C17 | C19 | N21 | H211 | 0.3° | 0.0° |
| C17 | C19 | N21 | H212 | 179.7° | 180.0° |
| H17 | C17 | C18 | H181 | 127.0° | 180.0° |
| H17 | C17 | C18 | H182 | 113.0° | 60.0° |
| H17 | C17 | C18 | H183 | 7.0° | 60.0° |
| H17 | C17 | C19 | O20 | 30.6° | 120.0° |
| H17 | C17 | C19 | N21 | 150.0° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| O20 | C19 | N21 | H211 | 179.7° | 179.9° |
| O20 | C19 | N21 | H212 | 0.3° | 0.0° |
| C19 | N21 | H211 | H212 | 180.0° | 179.9° |
