AVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| F11 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| F34 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C9 | sing | 1.48Å | 1.55Å | |
| N12 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O28 | doub | 1.21Å | 1.23Å | |
| O27 | C13 | doub | 1.22Å | 1.22Å | |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | N14 | sing | 1.35Å | 1.33Å | |
| N14 | C15 | sing | 1.40Å | 1.35Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | O29 | sing | 1.36Å | 1.37Å | |
| C18 | C24 | sing | 1.47Å | 1.58Å | |
| O25 | C24 | doub | 1.22Å | 1.26Å | |
| C24 | O26 | sing | 1.35Å | 1.28Å | |
| O29 | C30 | sing | 1.43Å | 1.41Å | |
| F33 | C30 | sing | 1.40Å | 1.31Å | |
| C30 | F31 | sing | 1.40Å | 1.31Å | |
| C30 | F32 | sing | 1.40Å | 1.32Å | |
| C5 | CL10 | sing | 1.74Å | 1.70Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | F11 | 119.5° | 119.9° |
| C2 | C1 | C6 | 119.8° | 120.2° |
| C1 | C2 | C3 | 121.4° | 120.1° |
| C1 | C2 | F34 | 116.4° | 119.9° |
| F11 | C1 | C6 | 120.7° | 119.9° |
| C1 | C6 | C5 | 118.8° | 120.1° |
| C1 | C6 | H6 | 120.6° | 120.0° |
| C3 | C2 | F34 | 122.2° | 120.0° |
| C2 | C3 | C4 | 119.0° | 119.9° |
| C2 | C3 | H3 | 120.5° | 120.1° |
| C4 | C3 | H3 | 120.5° | 120.1° |
| C3 | C4 | C9 | 119.9° | 120.1° |
| C3 | C4 | C5 | 118.4° | 119.7° |
| C4 | C9 | N12 | 115.3° | 120.0° |
| C4 | C9 | O28 | 120.4° | 120.0° |
| C9 | C4 | C5 | 121.7° | 120.1° |
| N12 | C9 | O28 | 124.3° | 120.0° |
| C9 | N12 | C13 | 125.2° | 120.0° |
| C9 | N12 | HN12 | 117.4° | 120.0° |
| O27 | C13 | N12 | 120.0° | 120.0° |
| O27 | C13 | N14 | 120.1° | 120.1° |
| N12 | C13 | N14 | 119.8° | 119.9° |
| C13 | N12 | HN12 | 117.4° | 120.1° |
| C13 | N14 | C15 | 124.5° | 120.0° |
| C13 | N14 | HN14 | 117.8° | 120.0° |
| N14 | C15 | C16 | 126.5° | 120.0° |
| N14 | C15 | C20 | 115.1° | 119.9° |
| C15 | N14 | HN14 | 117.7° | 120.0° |
| C16 | C15 | C20 | 118.4° | 120.1° |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C15 | C20 | C19 | 121.1° | 120.0° |
| C15 | C20 | O29 | 121.2° | 120.0° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | C18 | 121.0° | 120.0° |
| C16 | C17 | H17 | 119.5° | 120.0° |
| C20 | C19 | C18 | 121.7° | 119.9° |
| C20 | C19 | H19 | 119.2° | 120.1° |
| C19 | C20 | O29 | 117.7° | 120.0° |
| C18 | C19 | H19 | 119.2° | 120.1° |
| C19 | C18 | C24 | 116.6° | 120.1° |
| C19 | C18 | C17 | 117.6° | 119.9° |
| C20 | O29 | C30 | 119.5° | 117.0° |
| C18 | C24 | O25 | 119.1° | 120.0° |
| C18 | C24 | O26 | 118.1° | 120.1° |
| C24 | C18 | C17 | 125.8° | 120.0° |
| O25 | C24 | O26 | 122.8° | 120.0° |
| C24 | O26 | HO26 | 109.5° | 117.0° |
| O29 | C30 | F33 | 108.0° | 109.5° |
| O29 | C30 | F31 | 110.1° | 109.5° |
| O29 | C30 | F32 | 109.9° | 109.5° |
| F33 | C30 | F31 | 109.7° | 109.5° |
| F33 | C30 | F32 | 109.9° | 109.4° |
| F31 | C30 | F32 | 109.3° | 109.5° |
| CL10 | C5 | C6 | 115.2° | 120.0° |
| CL10 | C5 | C4 | 122.2° | 120.1° |
| C6 | C5 | C4 | 122.6° | 119.9° |
| C5 | C6 | H6 | 120.6° | 119.9° |
| C18 | C17 | H17 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | F11 | C6 | 180.0° | 179.7° |
| C1 | C2 | C3 | F34 | 178.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | H6 | 178.8° | 180.0° |
| F11 | C1 | C2 | C3 | 178.7° | 179.7° |
| F11 | C1 | C2 | F34 | 0.2° | 0.3° |
| F11 | C1 | C6 | C5 | 178.8° | 179.7° |
| F11 | C1 | C6 | H6 | 1.2° | 0.3° |
| C6 | C1 | C2 | C3 | 1.3° | 0.0° |
| C6 | C1 | C2 | F34 | 179.9° | 180.0° |
| C1 | C6 | C5 | CL10 | 180.0° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C9 | 178.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| F34 | C2 | C3 | C4 | 179.3° | 180.0° |
| F34 | C2 | C3 | H3 | 0.7° | 0.0° |
| C3 | C4 | C9 | C5 | 178.2° | 180.0° |
| C3 | C4 | C9 | N12 | 50.9° | 0.0° |
| C3 | C4 | C9 | O28 | 127.9° | 180.0° |
| C3 | C4 | C5 | CL10 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| H3 | C3 | C4 | C9 | 1.4° | 0.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| C4 | C9 | N12 | O28 | 178.8° | 180.0° |
| C4 | C9 | N12 | C13 | 180.0° | 180.0° |
| C9 | C4 | C5 | CL10 | 1.0° | 0.0° |
| C9 | C4 | C5 | C6 | 178.7° | 180.0° |
| C4 | C9 | N12 | HN12 | 0.1° | 0.0° |
| C9 | N12 | C13 | O27 | 179.1° | 0.0° |
| C9 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C9 | N12 | C13 | N14 | 0.7° | 179.9° |
| N12 | C9 | C4 | C5 | 130.9° | 180.0° |
| O28 | C9 | N12 | C13 | 1.2° | 0.0° |
| O28 | C9 | C4 | C5 | 50.3° | 0.0° |
| O28 | C9 | N12 | HN12 | 178.8° | 180.0° |
| O27 | C13 | N12 | N14 | 178.4° | 180.0° |
| O27 | C13 | N14 | C15 | 5.3° | 4.5° |
| O27 | C13 | N12 | HN12 | 0.9° | 180.0° |
| O27 | C13 | N14 | HN14 | 174.7° | 175.5° |
| N12 | C13 | N14 | C15 | 176.4° | 175.5° |
| N12 | C13 | N14 | HN14 | 3.6° | 4.5° |
| C13 | N14 | C15 | HN14 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 42.9° | 34.8° |
| C13 | N14 | C15 | C20 | 134.7° | 145.4° |
| N14 | C13 | N12 | HN12 | 179.3° | 0.0° |
| N14 | C15 | C16 | C20 | 177.5° | 179.8° |
| N14 | C15 | C16 | C17 | 178.2° | 179.7° |
| N14 | C15 | C16 | H16 | 1.8° | 0.2° |
| N14 | C15 | C20 | C19 | 177.8° | 179.8° |
| N14 | C15 | C20 | O29 | 0.3° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.0° | 0.0° |
| C16 | C15 | C20 | O29 | 177.5° | 180.0° |
| C16 | C15 | N14 | HN14 | 137.1° | 145.2° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H17 | 179.5° | 179.9° |
| C20 | C15 | C16 | C17 | 0.7° | 0.0° |
| C20 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C20 | C19 | O29 | 177.5° | 180.0° |
| C15 | C20 | C19 | C18 | 0.8° | 0.0° |
| C15 | C20 | C19 | H19 | 179.2° | 180.0° |
| C15 | C20 | O29 | C30 | 98.4° | 180.0° |
| C20 | C15 | N14 | HN14 | 45.3° | 34.5° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | C24 | 179.7° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| H16 | C16 | C17 | C18 | 179.5° | 180.0° |
| H16 | C16 | C17 | H17 | 0.5° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C24 | 179.6° | 180.0° |
| C19 | C20 | O29 | C30 | 84.1° | 0.0° |
| C20 | C19 | C18 | C17 | 0.9° | 0.0° |
| C18 | C19 | C20 | O29 | 178.4° | 180.0° |
| C19 | C18 | C24 | C17 | 179.4° | 180.0° |
| C19 | C18 | C24 | O25 | 165.8° | 0.0° |
| C19 | C18 | C24 | O26 | 12.4° | 180.0° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| H19 | C19 | C20 | O29 | 1.7° | 0.0° |
| H19 | C19 | C18 | C24 | 0.4° | 0.1° |
| H19 | C19 | C18 | C17 | 179.1° | 180.0° |
| C20 | O29 | C30 | F33 | 165.4° | 60.0° |
| C20 | O29 | C30 | F31 | 45.7° | 60.0° |
| C20 | O29 | C30 | F32 | 74.7° | 180.0° |
| C18 | C24 | O25 | O26 | 178.1° | 180.0° |
| C24 | C18 | C17 | H17 | 0.3° | 0.1° |
| C18 | C24 | O26 | HO26 | 178.1° | 179.9° |
| O25 | C24 | C18 | C17 | 13.6° | 180.0° |
| O25 | C24 | O26 | HO26 | 0.0° | 0.1° |
| O26 | C24 | C18 | C17 | 168.2° | 0.0° |
| O29 | C30 | F33 | F31 | 120.0° | 120.0° |
| O29 | C30 | F33 | F32 | 119.9° | 120.0° |
| O29 | C30 | F31 | F32 | 120.8° | 120.0° |
| F33 | C30 | F31 | F32 | 120.5° | 120.0° |
| CL10 | C5 | C6 | C4 | 179.7° | 180.0° |
| CL10 | C5 | C6 | H6 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
