XVA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F09 | C07 | sing | 1.40Å | 1.37Å | |
| F08 | C07 | sing | 1.40Å | 1.37Å | |
| C07 | C04 | sing | 1.51Å | 1.49Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| F12 | C12 | sing | 1.35Å | 1.35Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| F13 | C13 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | C11 | sing | 1.51Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C06 | N01 | sing | 1.32Å | 1.34Å | Aromatic |
| C06 | C21 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C23 | sing | 1.51Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | N25 | sing | 1.47Å | 1.48Å | |
| C26 | N25 | sing | 1.47Å | 1.47Å | |
| N25 | C27 | sing | 1.47Å | 1.47Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F09 | C07 | F08 | 108.7° | 109.5° |
| F09 | C07 | C04 | 107.7° | 109.5° |
| F09 | C07 | H3 | 110.2° | 109.5° |
| F08 | C07 | C04 | 111.4° | 109.5° |
| F08 | C07 | H3 | 110.1° | 109.5° |
| C07 | C04 | C03 | 121.9° | 120.7° |
| C07 | C04 | C05 | 118.6° | 120.7° |
| C04 | C07 | H3 | 108.5° | 109.4° |
| C03 | C04 | C05 | 119.5° | 118.5° |
| C04 | C03 | C02 | 117.7° | 119.1° |
| C04 | C03 | H1 | 121.1° | 120.5° |
| C04 | C05 | C06 | 121.0° | 119.3° |
| C04 | C05 | H2 | 119.5° | 120.4° |
| C03 | C02 | N02 | 121.8° | 119.7° |
| C03 | C02 | N01 | 120.7° | 120.6° |
| C02 | C03 | H1 | 121.2° | 120.5° |
| F12 | C12 | C13 | 119.6° | 120.0° |
| F12 | C12 | C11 | 119.8° | 120.1° |
| C05 | C06 | N01 | 118.4° | 120.9° |
| C05 | C06 | C21 | 122.0° | 119.6° |
| C06 | C05 | H2 | 119.5° | 120.3° |
| F13 | C13 | C12 | 120.4° | 120.0° |
| F13 | C13 | C14 | 119.6° | 120.1° |
| C13 | C12 | C11 | 120.6° | 119.9° |
| C12 | C13 | C14 | 120.0° | 119.9° |
| C12 | C11 | C22 | 117.5° | 120.0° |
| C12 | C11 | C16 | 118.9° | 120.0° |
| N02 | C02 | N01 | 117.5° | 119.8° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N02 | H21 | 109.4° | 120.1° |
| C02 | N01 | C06 | 122.7° | 121.7° |
| C11 | C22 | C21 | 120.7° | 109.4° |
| C22 | C11 | C16 | 123.7° | 120.0° |
| C11 | C22 | H8 | 106.6° | 109.5° |
| C11 | C22 | H9 | 106.6° | 109.4° |
| C22 | C21 | C06 | 100.3° | 109.5° |
| C22 | C21 | H6 | 111.7° | 109.5° |
| C22 | C21 | H7 | 111.7° | 109.4° |
| C21 | C22 | H8 | 106.6° | 109.4° |
| C21 | C22 | H9 | 106.6° | 109.5° |
| N01 | C06 | C21 | 119.5° | 119.6° |
| C06 | C21 | H6 | 111.7° | 109.5° |
| C06 | C21 | H7 | 111.7° | 109.5° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | H4 | 119.9° | 120.0° |
| C11 | C16 | C15 | 120.9° | 120.1° |
| C11 | C16 | H5 | 119.6° | 120.0° |
| C14 | C15 | C16 | 119.4° | 120.1° |
| C14 | C15 | C23 | 119.1° | 120.0° |
| C15 | C14 | H4 | 119.9° | 120.0° |
| C16 | C15 | C23 | 121.5° | 119.9° |
| C15 | C16 | H5 | 119.6° | 120.0° |
| C15 | C23 | C24 | 112.8° | 109.4° |
| C15 | C23 | H10 | 108.6° | 109.5° |
| C15 | C23 | H11 | 108.6° | 109.4° |
| C23 | C24 | N25 | 112.1° | 109.5° |
| C24 | C23 | H10 | 108.6° | 109.5° |
| C24 | C23 | H11 | 108.7° | 109.5° |
| C23 | C24 | H12 | 108.8° | 109.5° |
| C23 | C24 | H13 | 108.8° | 109.5° |
| C24 | N25 | C26 | 110.2° | 111.0° |
| C24 | N25 | C27 | 112.0° | 111.0° |
| N25 | C24 | H12 | 108.8° | 109.5° |
| N25 | C24 | H13 | 108.8° | 109.4° |
| C26 | N25 | C27 | 108.9° | 111.0° |
| N25 | C26 | H14 | 109.5° | 109.4° |
| N25 | C26 | H15 | 109.5° | 109.5° |
| N25 | C26 | H16 | 109.5° | 109.5° |
| N25 | C27 | H17 | 109.5° | 109.4° |
| N25 | C27 | H18 | 109.5° | 109.5° |
| N25 | C27 | H19 | 109.4° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.4° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.4° | 109.5° |
| H12 | C24 | H13 | 109.4° | 109.5° |
| H14 | C26 | H15 | 109.4° | 109.4° |
| H14 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H17 | C27 | H19 | 109.5° | 109.4° |
| H18 | C27 | H19 | 109.5° | 109.5° |
| H20 | N02 | H21 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F09 | C07 | F08 | C04 | 118.6° | 120.0° |
| F09 | C07 | F08 | H3 | 120.9° | 120.0° |
| F09 | C07 | C04 | H3 | 119.3° | 119.9° |
| F09 | C07 | C04 | C03 | 135.8° | 119.9° |
| F09 | C07 | C04 | C05 | 43.0° | 60.0° |
| F08 | C07 | C04 | H3 | 121.5° | 120.1° |
| F08 | C07 | C04 | C03 | 16.6° | 120.1° |
| F08 | C07 | C04 | C05 | 162.2° | 60.0° |
| C07 | C04 | C03 | C05 | 178.8° | 180.0° |
| C07 | C04 | C03 | C02 | 178.9° | 180.0° |
| C07 | C04 | C05 | C06 | 179.3° | 180.0° |
| C07 | C04 | C03 | H1 | 1.1° | 0.0° |
| C07 | C04 | C05 | H2 | 0.7° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C04 | C03 | C02 | N02 | 179.4° | 180.0° |
| C04 | C03 | C02 | N01 | 0.4° | 0.3° |
| C03 | C04 | C05 | H2 | 179.5° | 179.9° |
| C03 | C04 | C07 | H3 | 104.8° | 0.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.3° | 0.3° |
| C04 | C05 | C06 | C21 | 178.1° | 180.0° |
| C05 | C04 | C03 | H1 | 179.8° | 180.0° |
| C05 | C04 | C07 | H3 | 76.4° | 180.0° |
| C03 | C02 | N02 | N01 | 179.9° | 179.7° |
| C03 | C02 | N01 | C06 | 0.7° | 0.6° |
| C03 | C02 | N02 | H20 | 179.9° | 179.7° |
| C03 | C02 | N02 | H21 | 59.9° | 0.3° |
| F12 | C12 | C13 | F13 | 0.1° | 0.1° |
| F12 | C12 | C13 | C11 | 179.9° | 179.9° |
| F12 | C12 | C11 | C22 | 0.5° | 0.3° |
| F12 | C12 | C13 | C14 | 179.8° | 180.0° |
| F12 | C12 | C11 | C16 | 179.4° | 179.9° |
| C05 | C06 | N01 | C02 | 0.3° | 0.6° |
| C05 | C06 | C21 | C22 | 92.3° | 125.0° |
| C05 | C06 | N01 | C21 | 177.9° | 179.7° |
| C05 | C06 | C21 | H6 | 26.2° | 114.9° |
| C05 | C06 | C21 | H7 | 149.2° | 5.0° |
| F13 | C13 | C12 | C14 | 179.7° | 179.9° |
| F13 | C13 | C12 | C11 | 180.0° | 180.0° |
| F13 | C13 | C14 | C15 | 179.2° | 180.0° |
| F13 | C13 | C14 | H4 | 0.8° | 0.0° |
| C13 | C12 | C11 | C22 | 179.6° | 179.8° |
| C13 | C12 | C11 | C16 | 0.7° | 0.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | H4 | 179.4° | 180.0° |
| C12 | C11 | C22 | C16 | 178.8° | 179.8° |
| C12 | C11 | C22 | C21 | 166.1° | 79.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C16 | C15 | 0.5° | 0.1° |
| C12 | C11 | C16 | H5 | 179.6° | 179.9° |
| C12 | C11 | C22 | H8 | 44.5° | 40.2° |
| C12 | C11 | C22 | H9 | 72.3° | 160.3° |
| N02 | C02 | N01 | C06 | 179.2° | 179.7° |
| N02 | C02 | C03 | H1 | 0.6° | 0.0° |
| C02 | N02 | H20 | H21 | 120.0° | 180.0° |
| C02 | N01 | C06 | C21 | 177.6° | 179.7° |
| N01 | C02 | C03 | H1 | 179.6° | 179.7° |
| N01 | C02 | N02 | H20 | 0.0° | 0.0° |
| N01 | C02 | N02 | H21 | 120.0° | 180.0° |
| C11 | C22 | C21 | H8 | 121.6° | 120.0° |
| C11 | C22 | C21 | H9 | 121.6° | 119.9° |
| C11 | C22 | C21 | C06 | 162.6° | 180.0° |
| C22 | C11 | C16 | C15 | 179.3° | 179.7° |
| C22 | C11 | C16 | H5 | 0.8° | 0.1° |
| C11 | C22 | C21 | H6 | 78.9° | 60.0° |
| C11 | C22 | C21 | H7 | 44.1° | 60.0° |
| C11 | C22 | H8 | H9 | 114.9° | 120.0° |
| C22 | C21 | C06 | N01 | 85.5° | 54.7° |
| C22 | C21 | C06 | H6 | 118.5° | 120.1° |
| C22 | C21 | C06 | H7 | 118.5° | 120.0° |
| C21 | C22 | C11 | C16 | 15.1° | 100.1° |
| C22 | C21 | H6 | H7 | 124.3° | 120.0° |
| C21 | C22 | H8 | H9 | 114.9° | 120.0° |
| N01 | C06 | C05 | H2 | 179.7° | 179.8° |
| N01 | C06 | C21 | H6 | 156.0° | 65.3° |
| N01 | C06 | C21 | H7 | 33.0° | 174.7° |
| C21 | C06 | C05 | H2 | 1.9° | 0.1° |
| C06 | C21 | H6 | H7 | 124.3° | 120.0° |
| C06 | C21 | C22 | H8 | 41.0° | 60.0° |
| C06 | C21 | C22 | H9 | 75.8° | 60.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | C23 | 179.6° | 179.9° |
| C11 | C16 | C15 | C14 | 0.3° | 0.1° |
| C11 | C16 | C15 | H5 | 180.0° | 179.9° |
| C11 | C16 | C15 | C23 | 179.0° | 180.0° |
| C16 | C11 | C22 | H8 | 136.7° | 140.0° |
| C16 | C11 | C22 | H9 | 106.5° | 19.9° |
| C14 | C15 | C16 | C23 | 178.8° | 179.9° |
| C14 | C15 | C23 | C24 | 119.0° | 90.0° |
| C14 | C15 | C16 | H5 | 179.7° | 180.0° |
| C14 | C15 | C23 | H10 | 1.5° | 150.0° |
| C14 | C15 | C23 | H11 | 120.5° | 30.0° |
| C16 | C15 | C23 | C24 | 62.2° | 90.1° |
| C16 | C15 | C14 | H4 | 179.2° | 179.9° |
| C16 | C15 | C23 | H10 | 177.3° | 29.9° |
| C16 | C15 | C23 | H11 | 58.3° | 149.9° |
| C15 | C23 | C24 | H10 | 120.5° | 120.0° |
| C15 | C23 | C24 | H11 | 120.5° | 119.9° |
| C15 | C23 | C24 | N25 | 132.5° | 180.0° |
| C23 | C15 | C14 | H4 | 0.4° | 0.1° |
| C23 | C15 | C16 | H5 | 0.9° | 0.2° |
| C15 | C23 | H10 | H11 | 118.5° | 120.0° |
| C15 | C23 | C24 | H12 | 12.1° | 60.0° |
| C15 | C23 | C24 | H13 | 107.1° | 60.0° |
| C23 | C24 | N25 | H12 | 120.4° | 120.1° |
| C23 | C24 | N25 | H13 | 120.4° | 120.0° |
| C23 | C24 | N25 | C26 | 168.6° | 170.0° |
| C23 | C24 | N25 | C27 | 69.9° | 66.0° |
| C24 | C23 | H10 | H11 | 118.5° | 120.1° |
| C23 | C24 | H12 | H13 | 118.8° | 120.0° |
| C24 | N25 | C26 | C27 | 123.3° | 124.0° |
| N25 | C24 | C23 | H10 | 107.0° | 60.0° |
| N25 | C24 | C23 | H11 | 12.0° | 60.1° |
| N25 | C24 | H12 | H13 | 118.8° | 120.0° |
| C24 | N25 | C26 | H14 | 180.0° | 60.0° |
| C24 | N25 | C26 | H15 | 60.0° | 180.0° |
| C24 | N25 | C26 | H16 | 60.0° | 60.0° |
| C24 | N25 | C27 | H17 | 180.0° | 60.0° |
| C24 | N25 | C27 | H18 | 60.0° | 180.0° |
| C24 | N25 | C27 | H19 | 60.0° | 60.0° |
| C26 | N25 | C24 | H12 | 48.2° | 49.9° |
| C26 | N25 | C24 | H13 | 71.0° | 70.0° |
| N25 | C26 | H14 | H15 | 120.0° | 120.0° |
| N25 | C26 | H14 | H16 | 120.0° | 120.0° |
| N25 | C26 | H15 | H16 | 120.0° | 120.0° |
| C26 | N25 | C27 | H17 | 57.8° | 176.0° |
| C26 | N25 | C27 | H18 | 62.2° | 56.0° |
| C26 | N25 | C27 | H19 | 177.8° | 64.0° |
| C27 | N25 | C24 | H12 | 169.7° | 174.0° |
| C27 | N25 | C24 | H13 | 50.5° | 54.0° |
| C27 | N25 | C26 | H14 | 56.7° | 64.0° |
| C27 | N25 | C26 | H15 | 176.7° | 56.0° |
| C27 | N25 | C26 | H16 | 63.3° | 176.0° |
| N25 | C27 | H17 | H18 | 120.0° | 120.0° |
| N25 | C27 | H17 | H19 | 120.0° | 119.9° |
| N25 | C27 | H18 | H19 | 119.9° | 120.0° |
| H6 | C21 | C22 | H8 | 159.5° | 60.0° |
| H6 | C21 | C22 | H9 | 42.7° | 179.9° |
| H7 | C21 | C22 | H8 | 77.5° | 180.0° |
| H7 | C21 | C22 | H9 | 165.6° | 60.0° |
| H10 | C23 | C24 | H12 | 132.6° | 179.9° |
| H10 | C23 | C24 | H13 | 13.4° | 59.9° |
| H11 | C23 | C24 | H12 | 108.5° | 60.0° |
| H11 | C23 | C24 | H13 | 132.4° | 180.0° |
| H14 | C26 | H15 | H16 | 120.0° | 120.0° |
| H17 | C27 | H18 | H19 | 120.0° | 120.0° |
