STJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.36Å | |
| C2 | F3 | sing | 1.40Å | 1.36Å | |
| C2 | F4 | sing | 1.40Å | 1.36Å | |
| C2 | O5 | sing | 1.43Å | 1.41Å | |
| O5 | C6 | sing | 1.36Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N16 | sing | 1.40Å | 1.35Å | |
| C12 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| N16 | C18 | sing | 1.39Å | 1.36Å | |
| C18 | N19 | doub | 1.33Å | 1.36Å | Aromatic |
| C18 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | N22 | doub | 1.32Å | 1.35Å | Aromatic |
| N22 | C23 | sing | 1.33Å | 1.36Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C26 | sing | 1.48Å | 1.48Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C34 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C36 | sing | 1.48Å | 1.52Å | |
| C30 | C32 | sing | 1.38Å | 1.41Å | Aromatic |
| C32 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | O37 | doub | 1.22Å | 1.22Å | |
| C36 | N38 | sing | 1.35Å | 1.35Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| N38 | HN38 | sing | 0.97Å | 1.00Å | |
| N38 | HN3A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | F3 | 111.4° | 109.5° |
| F1 | C2 | F4 | 110.3° | 109.4° |
| F1 | C2 | O5 | 106.3° | 109.5° |
| F3 | C2 | F4 | 109.9° | 109.5° |
| F3 | C2 | O5 | 109.4° | 109.5° |
| F4 | C2 | O5 | 109.3° | 109.4° |
| C2 | O5 | C6 | 119.7° | 117.0° |
| O5 | C6 | C7 | 121.2° | 120.0° |
| O5 | C6 | C14 | 119.2° | 120.0° |
| C7 | C6 | C14 | 119.6° | 120.0° |
| C6 | C7 | C9 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C6 | C14 | C12 | 120.2° | 120.0° |
| C6 | C14 | H14 | 119.9° | 120.0° |
| C7 | C9 | C11 | 120.7° | 120.0° |
| C9 | C7 | H7 | 120.0° | 120.0° |
| C7 | C9 | H9 | 119.7° | 120.0° |
| C9 | C11 | C12 | 119.0° | 119.9° |
| C9 | C11 | N16 | 124.7° | 120.1° |
| C11 | C9 | H9 | 119.6° | 120.0° |
| C12 | C11 | N16 | 116.3° | 120.0° |
| C11 | C12 | C14 | 120.6° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C11 | N16 | C18 | 129.4° | 120.0° |
| C11 | N16 | HN16 | 115.3° | 120.0° |
| C14 | C12 | H12 | 119.7° | 120.0° |
| C12 | C14 | H14 | 119.9° | 119.9° |
| N16 | C18 | N19 | 123.1° | 120.5° |
| N16 | C18 | C24 | 117.5° | 120.5° |
| C18 | N16 | HN16 | 115.3° | 120.0° |
| N19 | C18 | C24 | 119.4° | 119.0° |
| C18 | N19 | C20 | 121.3° | 120.9° |
| C18 | C24 | C23 | 118.7° | 118.2° |
| C18 | C24 | H24 | 120.6° | 120.9° |
| N19 | C20 | N22 | 120.0° | 122.0° |
| N19 | C20 | H20 | 120.0° | 119.0° |
| C20 | N22 | C23 | 121.3° | 120.9° |
| N22 | C20 | H20 | 120.0° | 119.0° |
| N22 | C23 | C24 | 119.3° | 119.0° |
| N22 | C23 | C26 | 119.1° | 120.5° |
| C24 | C23 | C26 | 121.6° | 120.5° |
| C23 | C24 | H24 | 120.6° | 120.9° |
| C23 | C26 | C27 | 117.3° | 120.0° |
| C23 | C26 | C34 | 123.2° | 120.0° |
| C27 | C26 | C34 | 119.4° | 119.9° |
| C26 | C27 | C29 | 121.5° | 119.7° |
| C26 | C27 | H27 | 119.2° | 120.2° |
| C26 | C34 | C32 | 119.6° | 120.1° |
| C26 | C34 | H34 | 120.2° | 119.9° |
| C27 | C29 | C30 | 119.3° | 119.8° |
| C27 | C29 | C36 | 115.3° | 120.1° |
| C29 | C27 | H27 | 119.2° | 120.1° |
| C30 | C29 | C36 | 125.4° | 120.1° |
| C29 | C30 | C32 | 119.6° | 120.1° |
| C29 | C30 | H30 | 120.2° | 119.9° |
| C29 | C36 | O37 | 117.0° | 120.0° |
| C29 | C36 | N38 | 122.2° | 120.0° |
| C30 | C32 | C34 | 120.5° | 120.3° |
| C32 | C30 | H30 | 120.2° | 120.0° |
| C30 | C32 | H32 | 119.8° | 119.9° |
| C34 | C32 | H32 | 119.8° | 119.9° |
| C32 | C34 | H34 | 120.2° | 119.9° |
| O37 | C36 | N38 | 120.8° | 120.0° |
| C36 | N38 | HN38 | 120.0° | 120.0° |
| C36 | N38 | HN3A | 120.0° | 120.0° |
| HN38 | N38 | HN3A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | F3 | F4 | 122.7° | 120.0° |
| F1 | C2 | F3 | O5 | 117.3° | 120.1° |
| F1 | C2 | F4 | O5 | 116.5° | 120.0° |
| F1 | C2 | O5 | C6 | 179.6° | 60.0° |
| F3 | C2 | F4 | O5 | 120.2° | 120.0° |
| F3 | C2 | O5 | C6 | 60.0° | 60.1° |
| F4 | C2 | O5 | C6 | 60.5° | 180.0° |
| C2 | O5 | C6 | C7 | 95.0° | 180.0° |
| C2 | O5 | C6 | C14 | 86.2° | 0.2° |
| O5 | C6 | C7 | C14 | 178.8° | 179.8° |
| O5 | C6 | C7 | C9 | 179.1° | 180.0° |
| O5 | C6 | C14 | C12 | 179.3° | 179.8° |
| O5 | C6 | C7 | H7 | 0.9° | 0.0° |
| O5 | C6 | C14 | H14 | 0.6° | 0.0° |
| C6 | C7 | C9 | H7 | 180.0° | 180.0° |
| C6 | C7 | C9 | C11 | 0.7° | 0.0° |
| C7 | C6 | C14 | C12 | 0.5° | 0.4° |
| C6 | C7 | C9 | H9 | 179.3° | 180.0° |
| C7 | C6 | C14 | H14 | 179.4° | 179.8° |
| C14 | C6 | C7 | C9 | 0.3° | 0.2° |
| C6 | C14 | C12 | C11 | 0.2° | 0.4° |
| C6 | C14 | C12 | H14 | 180.0° | 179.8° |
| C14 | C6 | C7 | H7 | 179.6° | 179.8° |
| C6 | C14 | C12 | H12 | 179.8° | 179.7° |
| C7 | C9 | C11 | H9 | 180.0° | 180.0° |
| C7 | C9 | C11 | C12 | 1.4° | 0.0° |
| C7 | C9 | C11 | N16 | 179.3° | 180.0° |
| C9 | C11 | C12 | N16 | 178.1° | 180.0° |
| C9 | C11 | C12 | C14 | 1.2° | 0.2° |
| C9 | C11 | N16 | C18 | 9.6° | 32.8° |
| C11 | C9 | C7 | H7 | 179.4° | 180.0° |
| C9 | C11 | C12 | H12 | 178.8° | 179.9° |
| C9 | C11 | N16 | HN16 | 170.4° | 147.1° |
| C11 | C12 | C14 | H12 | 180.0° | 179.9° |
| C12 | C11 | N16 | C18 | 172.4° | 147.3° |
| C12 | C11 | C9 | H9 | 178.6° | 180.0° |
| C11 | C12 | C14 | H14 | 179.8° | 179.8° |
| C12 | C11 | N16 | HN16 | 7.6° | 32.8° |
| N16 | C11 | C12 | C14 | 179.3° | 179.8° |
| C11 | N16 | C18 | HN16 | 180.0° | 179.9° |
| C11 | N16 | C18 | N19 | 3.6° | 6.1° |
| C11 | N16 | C18 | C24 | 176.8° | 174.3° |
| N16 | C11 | C9 | H9 | 0.7° | 0.0° |
| N16 | C11 | C12 | H12 | 0.7° | 0.1° |
| N16 | C18 | N19 | C24 | 179.6° | 179.7° |
| N16 | C18 | N19 | C20 | 179.8° | 180.0° |
| N16 | C18 | C24 | C23 | 179.8° | 179.7° |
| N16 | C18 | C24 | H24 | 0.2° | 0.0° |
| C18 | N19 | C20 | N22 | 0.3° | 0.0° |
| N19 | C18 | C24 | C23 | 0.6° | 0.6° |
| N19 | C18 | N16 | HN16 | 176.4° | 174.0° |
| C18 | N19 | C20 | H20 | 179.7° | 180.0° |
| N19 | C18 | C24 | H24 | 179.4° | 179.7° |
| C24 | C18 | N19 | C20 | 0.5° | 0.3° |
| C18 | C24 | C23 | N22 | 0.4° | 0.5° |
| C18 | C24 | C23 | H24 | 180.0° | 179.7° |
| C18 | C24 | C23 | C26 | 179.7° | 179.7° |
| C24 | C18 | N16 | HN16 | 3.2° | 5.7° |
| N19 | C20 | N22 | H20 | 180.0° | 180.0° |
| N19 | C20 | N22 | C23 | 0.1° | 0.0° |
| C20 | N22 | C23 | C24 | 0.2° | 0.2° |
| C20 | N22 | C23 | C26 | 179.5° | 180.0° |
| N22 | C23 | C24 | C26 | 179.3° | 179.8° |
| N22 | C23 | C26 | C27 | 22.8° | 0.0° |
| N22 | C23 | C26 | C34 | 157.4° | 179.8° |
| C23 | N22 | C20 | H20 | 179.9° | 180.0° |
| N22 | C23 | C24 | H24 | 179.6° | 179.7° |
| C24 | C23 | C26 | C27 | 156.6° | 179.7° |
| C24 | C23 | C26 | C34 | 23.3° | 0.0° |
| C23 | C26 | C27 | C34 | 179.8° | 179.7° |
| C23 | C26 | C27 | C29 | 179.5° | 180.0° |
| C23 | C26 | C34 | C32 | 179.8° | 179.7° |
| C26 | C23 | C24 | H24 | 0.3° | 0.1° |
| C23 | C26 | C27 | H27 | 0.5° | 0.1° |
| C23 | C26 | C34 | H34 | 0.2° | 0.0° |
| C26 | C27 | C29 | H27 | 180.0° | 180.0° |
| C26 | C27 | C29 | C30 | 0.5° | 0.0° |
| C26 | C27 | C29 | C36 | 179.9° | 180.0° |
| C27 | C26 | C34 | C32 | 0.0° | 0.5° |
| C27 | C26 | C34 | H34 | 180.0° | 179.7° |
| C34 | C26 | C27 | C29 | 0.3° | 0.3° |
| C26 | C34 | C32 | C30 | 0.1° | 0.6° |
| C26 | C34 | C32 | H34 | 180.0° | 179.8° |
| C34 | C26 | C27 | H27 | 179.7° | 179.8° |
| C26 | C34 | C32 | H32 | 179.9° | 179.6° |
| C27 | C29 | C30 | C36 | 179.5° | 180.0° |
| C27 | C29 | C30 | C32 | 0.4° | 0.0° |
| C27 | C29 | C36 | O37 | 74.5° | 0.0° |
| C27 | C29 | C36 | N38 | 103.2° | 180.0° |
| C27 | C29 | C30 | H30 | 179.6° | 180.0° |
| C29 | C30 | C32 | H30 | 180.0° | 180.0° |
| C29 | C30 | C32 | C34 | 0.1° | 0.3° |
| C30 | C29 | C36 | O37 | 106.0° | 180.0° |
| C30 | C29 | C36 | N38 | 76.3° | 0.0° |
| C30 | C29 | C27 | H27 | 179.5° | 180.0° |
| C29 | C30 | C32 | H32 | 179.9° | 179.9° |
| C36 | C29 | C30 | C32 | 179.9° | 180.0° |
| C29 | C36 | O37 | N38 | 177.8° | 180.0° |
| C36 | C29 | C27 | H27 | 0.1° | 0.0° |
| C36 | C29 | C30 | H30 | 0.0° | 0.0° |
| C29 | C36 | N38 | HN38 | 177.6° | 0.1° |
| C29 | C36 | N38 | HN3A | 2.4° | 180.0° |
| C30 | C32 | C34 | H32 | 180.0° | 179.8° |
| C30 | C32 | C34 | H34 | 179.9° | 179.7° |
| C34 | C32 | C30 | H30 | 179.9° | 179.7° |
| O37 | C36 | N38 | HN38 | 0.0° | 180.0° |
| O37 | C36 | N38 | HN3A | 180.0° | 0.0° |
| C36 | N38 | HN38 | HN3A | 180.0° | 179.9° |
| H7 | C7 | C9 | H9 | 0.6° | 0.0° |
| H12 | C12 | C14 | H14 | 0.2° | 0.1° |
| H30 | C30 | C32 | H32 | 0.1° | 0.1° |
| H32 | C32 | C34 | H34 | 0.1° | 0.1° |
