AVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | O28 | sing | 1.43Å | 1.42Å | |
| O28 | C16 | sing | 1.36Å | 1.39Å | |
| C16 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.51Å | 1.48Å | |
| C14 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.36Å | Aromatic |
| C13 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | N19 | doub | 1.30Å | 1.30Å | |
| C20 | N18 | sing | 1.36Å | 1.35Å | |
| N19 | C8 | sing | 1.34Å | 1.37Å | |
| C11 | C10 | sing | 1.48Å | 1.51Å | |
| C23 | N18 | sing | 1.46Å | 1.47Å | |
| C23 | C24 | sing | 1.51Å | 1.48Å | |
| N18 | C17 | sing | 1.36Å | 1.33Å | |
| C8 | C10 | doub | 1.46Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | N9 | sing | 1.31Å | 1.33Å | Aromatic |
| C24 | O26 | doub | 1.21Å | 1.27Å | |
| C24 | O25 | sing | 1.34Å | 1.24Å | |
| C17 | C7 | sing | 1.46Å | 1.42Å | |
| C17 | O21 | doub | 1.22Å | 1.34Å | |
| N9 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C1 | doub | 1.46Å | 1.48Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | F27 | sing | 1.35Å | 1.36Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C29 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| O25 | H14 | sing | 0.97Å | 0.95Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | O28 | C16 | 115.6° | 117.0° |
| O28 | C29 | H6 | 109.5° | 109.5° |
| O28 | C29 | H15 | 109.5° | 109.5° |
| O28 | C29 | H16 | 109.5° | 109.5° |
| O28 | C16 | C14 | 122.8° | 120.0° |
| O28 | C16 | C15 | 119.4° | 119.9° |
| C14 | C16 | C15 | 117.7° | 120.1° |
| C16 | C14 | C12 | 122.2° | 120.1° |
| C16 | C14 | H7 | 118.9° | 119.9° |
| C16 | C15 | C13 | 120.3° | 120.1° |
| C16 | C15 | H5 | 119.8° | 119.9° |
| C22 | C20 | N19 | 119.5° | 118.3° |
| C22 | C20 | N18 | 117.7° | 118.4° |
| C20 | C22 | H9 | 109.5° | 109.5° |
| C20 | C22 | H10 | 109.5° | 109.5° |
| C20 | C22 | H11 | 109.4° | 109.4° |
| C14 | C12 | C11 | 120.4° | 119.9° |
| C12 | C14 | H7 | 118.9° | 120.0° |
| C14 | C12 | H8 | 119.8° | 120.0° |
| C15 | C13 | C11 | 120.5° | 120.0° |
| C15 | C13 | H4 | 119.7° | 120.0° |
| C13 | C15 | H5 | 119.9° | 120.0° |
| C12 | C11 | C13 | 118.6° | 119.8° |
| C12 | C11 | C10 | 122.0° | 120.1° |
| C11 | C12 | H8 | 119.8° | 120.1° |
| C13 | C11 | C10 | 118.5° | 120.1° |
| C11 | C13 | H4 | 119.7° | 120.0° |
| N19 | C20 | N18 | 122.8° | 123.4° |
| C20 | N19 | C8 | 117.6° | 121.6° |
| C20 | N18 | C23 | 123.0° | 119.8° |
| C20 | N18 | C17 | 122.1° | 120.4° |
| N19 | C8 | C10 | 117.2° | 122.6° |
| N19 | C8 | C7 | 122.2° | 119.1° |
| C11 | C10 | C8 | 125.3° | 119.6° |
| C11 | C10 | N9 | 111.1° | 119.6° |
| N18 | C23 | C24 | 114.1° | 109.5° |
| C23 | N18 | C17 | 114.4° | 119.8° |
| N18 | C23 | H12 | 108.3° | 109.5° |
| N18 | C23 | H13 | 108.3° | 109.5° |
| C23 | C24 | O26 | 114.6° | 120.0° |
| C23 | C24 | O25 | 118.7° | 120.0° |
| C24 | C23 | H12 | 108.3° | 109.5° |
| C24 | C23 | H13 | 108.3° | 109.4° |
| N18 | C17 | C7 | 118.3° | 117.1° |
| N18 | C17 | O21 | 120.6° | 121.4° |
| C10 | C8 | C7 | 120.4° | 118.4° |
| C8 | C10 | N9 | 122.9° | 120.8° |
| C8 | C7 | C17 | 115.7° | 118.5° |
| C8 | C7 | C1 | 114.7° | 118.2° |
| C10 | N9 | C2 | 119.6° | 123.3° |
| O26 | C24 | O25 | 126.8° | 119.9° |
| C24 | O25 | H14 | 109.5° | 117.0° |
| C7 | C17 | O21 | 121.0° | 121.4° |
| C17 | C7 | C1 | 129.5° | 123.3° |
| N9 | C2 | C1 | 122.3° | 120.8° |
| N9 | C2 | C4 | 116.6° | 120.4° |
| C7 | C1 | C2 | 120.0° | 118.5° |
| C7 | C1 | C3 | 122.3° | 121.7° |
| C1 | C2 | C4 | 121.0° | 118.8° |
| C2 | C1 | C3 | 117.7° | 119.8° |
| C2 | C4 | C6 | 119.4° | 120.0° |
| C2 | C4 | H3 | 120.3° | 120.0° |
| C1 | C3 | C5 | 120.0° | 119.8° |
| C1 | C3 | H1 | 120.0° | 120.1° |
| C4 | C6 | C5 | 119.4° | 121.0° |
| C4 | C6 | H2 | 120.3° | 119.5° |
| C6 | C4 | H3 | 120.3° | 120.0° |
| C3 | C5 | C6 | 122.4° | 120.6° |
| C3 | C5 | F27 | 119.1° | 119.7° |
| C5 | C3 | H1 | 120.0° | 120.1° |
| C6 | C5 | F27 | 118.5° | 119.7° |
| C5 | C6 | H2 | 120.3° | 119.5° |
| H6 | C29 | H15 | 109.5° | 109.4° |
| H6 | C29 | H16 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.4° | 109.4° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | O28 | C16 | C14 | 10.0° | 180.0° |
| C29 | O28 | C16 | C15 | 166.2° | 0.3° |
| O28 | C29 | H6 | H15 | 120.0° | 120.0° |
| O28 | C29 | H6 | H16 | 120.0° | 120.1° |
| O28 | C29 | H15 | H16 | 120.0° | 120.1° |
| O28 | C16 | C14 | C15 | 176.2° | 179.7° |
| O28 | C16 | C14 | C12 | 178.0° | 180.0° |
| O28 | C16 | C15 | C13 | 179.0° | 179.7° |
| O28 | C16 | C15 | H5 | 1.0° | 0.3° |
| C16 | O28 | C29 | H6 | 180.0° | 60.0° |
| O28 | C16 | C14 | H7 | 2.0° | 0.3° |
| C16 | O28 | C29 | H15 | 60.0° | 60.0° |
| C16 | O28 | C29 | H16 | 60.0° | 180.0° |
| C16 | C14 | C12 | H7 | 180.0° | 179.8° |
| C14 | C16 | C15 | C13 | 4.7° | 0.0° |
| C16 | C14 | C12 | C11 | 2.4° | 0.6° |
| C14 | C16 | C15 | H5 | 175.3° | 180.0° |
| C16 | C14 | C12 | H8 | 177.6° | 180.0° |
| C15 | C16 | C14 | C12 | 1.7° | 0.3° |
| C16 | C15 | C13 | H5 | 180.0° | 180.0° |
| C16 | C15 | C13 | C11 | 3.6° | 0.0° |
| C16 | C15 | C13 | H4 | 176.4° | 179.9° |
| C15 | C16 | C14 | H7 | 178.3° | 180.0° |
| C22 | C20 | N19 | N18 | 178.0° | 179.9° |
| C22 | C20 | N19 | C8 | 173.7° | 180.0° |
| C22 | C20 | N18 | C23 | 3.8° | 0.1° |
| C22 | C20 | N18 | C17 | 175.6° | 180.0° |
| C20 | C22 | H9 | H10 | 120.0° | 120.1° |
| C20 | C22 | H9 | H11 | 120.0° | 119.9° |
| C20 | C22 | H10 | H11 | 120.0° | 120.0° |
| C14 | C12 | C11 | H8 | 180.0° | 179.5° |
| C14 | C12 | C11 | C13 | 3.5° | 0.6° |
| C14 | C12 | C11 | C10 | 173.2° | 179.7° |
| C15 | C13 | C11 | C12 | 0.6° | 0.3° |
| C15 | C13 | C11 | H4 | 180.0° | 179.9° |
| C15 | C13 | C11 | C10 | 170.7° | 180.0° |
| C12 | C11 | C13 | C10 | 170.1° | 179.7° |
| C12 | C11 | C10 | C8 | 137.3° | 35.3° |
| C12 | C11 | C10 | N9 | 51.7° | 144.7° |
| C12 | C11 | C13 | H4 | 179.4° | 179.8° |
| C11 | C12 | C14 | H7 | 177.6° | 179.7° |
| C13 | C11 | C10 | C8 | 53.0° | 145.0° |
| C13 | C11 | C10 | N9 | 118.0° | 35.0° |
| C11 | C13 | C15 | H5 | 176.4° | 180.0° |
| C13 | C11 | C12 | H8 | 176.5° | 180.0° |
| N19 | C20 | N18 | C23 | 178.1° | 180.0° |
| N19 | C20 | N18 | C17 | 6.3° | 0.1° |
| C20 | N19 | C8 | C10 | 174.1° | 180.0° |
| C20 | N19 | C8 | C7 | 10.5° | 0.0° |
| N19 | C20 | C22 | H9 | 0.0° | 0.1° |
| N19 | C20 | C22 | H10 | 120.0° | 120.0° |
| N19 | C20 | C22 | H11 | 120.0° | 120.0° |
| N18 | C20 | N19 | C8 | 4.3° | 0.1° |
| C20 | N18 | C23 | C17 | 172.4° | 179.9° |
| C20 | N18 | C23 | C24 | 82.2° | 90.1° |
| C20 | N18 | C17 | C7 | 10.4° | 0.1° |
| C20 | N18 | C17 | O21 | 173.2° | 179.9° |
| N18 | C20 | C22 | H9 | 178.1° | 180.0° |
| N18 | C20 | C22 | H10 | 61.9° | 59.9° |
| N18 | C20 | C22 | H11 | 58.1° | 60.1° |
| C20 | N18 | C23 | H12 | 157.1° | 149.9° |
| C20 | N18 | C23 | H13 | 38.4° | 29.9° |
| N19 | C8 | C10 | C11 | 5.3° | 0.0° |
| N19 | C8 | C10 | C7 | 175.5° | 180.0° |
| N19 | C8 | C10 | N9 | 175.3° | 179.9° |
| N19 | C8 | C7 | C17 | 6.2° | 0.0° |
| N19 | C8 | C7 | C1 | 176.3° | 180.0° |
| C11 | C10 | C8 | N9 | 170.0° | 180.0° |
| C11 | C10 | C8 | C7 | 170.2° | 180.0° |
| C11 | C10 | N9 | C2 | 172.9° | 180.0° |
| C10 | C11 | C13 | H4 | 9.3° | 0.1° |
| C10 | C11 | C12 | H8 | 6.8° | 0.3° |
| N18 | C23 | C24 | H12 | 120.7° | 120.0° |
| N18 | C23 | C24 | H13 | 120.7° | 120.0° |
| N18 | C23 | C24 | O26 | 170.9° | 0.0° |
| N18 | C23 | C24 | O25 | 9.0° | 180.0° |
| C23 | N18 | C17 | C7 | 177.2° | 180.0° |
| C23 | N18 | C17 | O21 | 0.8° | 0.1° |
| N18 | C23 | H12 | H13 | 117.9° | 120.0° |
| C24 | C23 | N18 | C17 | 90.1° | 90.1° |
| C23 | C24 | O26 | O25 | 179.9° | 180.0° |
| C24 | C23 | H12 | H13 | 117.9° | 120.0° |
| C23 | C24 | O25 | H14 | 179.9° | 180.0° |
| N18 | C17 | C7 | C8 | 4.1° | 0.1° |
| N18 | C17 | C7 | O21 | 176.4° | 179.9° |
| N18 | C17 | C7 | C1 | 173.0° | 179.9° |
| C17 | N18 | C23 | H12 | 30.6° | 30.0° |
| C17 | N18 | C23 | H13 | 149.2° | 150.0° |
| C10 | C8 | C7 | C17 | 178.5° | 180.0° |
| C8 | C10 | N9 | C2 | 1.6° | 0.1° |
| C10 | C8 | C7 | C1 | 1.0° | 0.0° |
| C7 | C8 | C10 | N9 | 0.2° | 0.0° |
| C8 | C7 | C17 | C1 | 177.1° | 180.0° |
| C8 | C7 | C17 | O21 | 179.5° | 180.0° |
| C8 | C7 | C1 | C2 | 0.9° | 0.0° |
| C8 | C7 | C1 | C3 | 178.5° | 179.9° |
| C10 | N9 | C2 | C1 | 1.7° | 0.1° |
| C10 | N9 | C2 | C4 | 179.3° | 179.8° |
| O26 | C24 | C23 | H12 | 50.2° | 120.0° |
| O26 | C24 | C23 | H13 | 68.4° | 120.0° |
| O26 | C24 | O25 | H14 | 0.0° | 0.0° |
| O25 | C24 | C23 | H12 | 129.7° | 60.0° |
| O25 | C24 | C23 | H13 | 111.7° | 60.0° |
| C17 | C7 | C1 | C2 | 177.9° | 180.0° |
| C17 | C7 | C1 | C3 | 1.4° | 0.0° |
| O21 | C17 | C7 | C1 | 3.5° | 0.0° |
| N9 | C2 | C1 | C7 | 0.5° | 0.1° |
| N9 | C2 | C1 | C4 | 177.4° | 179.9° |
| N9 | C2 | C1 | C3 | 179.8° | 179.9° |
| N9 | C2 | C4 | C6 | 179.8° | 179.9° |
| N9 | C2 | C4 | H3 | 0.2° | 0.1° |
| C7 | C1 | C2 | C3 | 179.4° | 180.0° |
| C7 | C1 | C2 | C4 | 177.9° | 179.8° |
| C7 | C1 | C3 | C5 | 178.9° | 179.9° |
| C7 | C1 | C3 | H1 | 1.1° | 0.1° |
| C1 | C2 | C4 | C6 | 2.2° | 0.2° |
| C2 | C1 | C3 | C5 | 1.8° | 0.1° |
| C2 | C1 | C3 | H1 | 178.2° | 179.9° |
| C1 | C2 | C4 | H3 | 177.8° | 179.8° |
| C4 | C2 | C1 | C3 | 2.8° | 0.2° |
| C2 | C4 | C6 | H3 | 180.0° | 180.0° |
| C2 | C4 | C6 | C5 | 0.6° | 0.0° |
| C2 | C4 | C6 | H2 | 179.3° | 180.0° |
| C1 | C3 | C5 | H1 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.3° | 0.3° |
| C1 | C3 | C5 | F27 | 177.6° | 180.0° |
| C4 | C6 | C5 | C3 | 0.3° | 0.3° |
| C4 | C6 | C5 | H2 | 180.0° | 180.0° |
| C4 | C6 | C5 | F27 | 178.2° | 179.9° |
| C3 | C5 | C6 | F27 | 177.9° | 179.6° |
| C3 | C5 | C6 | H2 | 179.7° | 179.7° |
| C6 | C5 | C3 | H1 | 179.7° | 179.7° |
| C5 | C6 | C4 | H3 | 179.4° | 179.9° |
| F27 | C5 | C3 | H1 | 2.4° | 0.0° |
| F27 | C5 | C6 | H2 | 1.8° | 0.1° |
| H2 | C6 | C4 | H3 | 0.7° | 0.0° |
| H4 | C13 | C15 | H5 | 3.6° | 0.1° |
| H6 | C29 | H15 | H16 | 120.0° | 119.9° |
| H7 | C14 | C12 | H8 | 2.4° | 0.2° |
| H9 | C22 | H10 | H11 | 120.0° | 119.9° |
