7XB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C29 | sing | 1.35Å | 1.36Å | |
| F28 | C27 | sing | 1.35Å | 1.36Å | |
| C29 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| F32 | C31 | sing | 1.35Å | 1.39Å | |
| C31 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.53Å | |
| C24 | N23 | sing | 1.47Å | 1.44Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| N23 | C10 | sing | 1.37Å | 1.46Å | |
| N23 | C34 | sing | 1.35Å | 1.45Å | |
| N11 | C10 | sing | 1.36Å | 1.45Å | |
| N11 | C12 | sing | 1.40Å | 1.48Å | |
| O35 | C34 | doub | 1.22Å | 1.19Å | |
| C10 | N09 | doub | 1.32Å | 1.44Å | |
| C34 | N06 | sing | 1.35Å | 1.44Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| N09 | C07 | sing | 1.34Å | 1.44Å | |
| N06 | C07 | sing | 1.35Å | 1.45Å | |
| N06 | C05 | sing | 1.47Å | 1.46Å | |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.42Å | |
| C07 | O08 | doub | 1.22Å | 1.19Å | |
| C05 | C03 | sing | 1.51Å | 1.47Å | |
| O17 | C18 | sing | 1.43Å | 1.41Å | |
| O04 | C03 | doub | 1.21Å | 1.17Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| F20 | C18 | sing | 1.40Å | 1.37Å | |
| C18 | F19 | sing | 1.40Å | 1.38Å | |
| N02 | C01 | sing | 1.46Å | 1.43Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| N02 | H8 | sing | 0.97Å | 1.00Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C29 | C27 | 116.9° | 120.1° |
| F30 | C29 | C31 | 121.4° | 120.0° |
| F28 | C27 | C29 | 120.6° | 120.0° |
| F28 | C27 | C26 | 119.0° | 120.0° |
| C27 | C29 | C31 | 121.7° | 119.9° |
| C29 | C27 | C26 | 120.4° | 119.9° |
| C29 | C31 | F32 | 121.4° | 120.0° |
| C29 | C31 | C33 | 117.6° | 120.0° |
| C27 | C26 | C25 | 119.1° | 120.0° |
| C27 | C26 | H17 | 120.4° | 119.9° |
| F32 | C31 | C33 | 120.9° | 120.0° |
| C31 | C33 | C25 | 120.4° | 120.0° |
| C31 | C33 | H18 | 119.8° | 120.0° |
| C26 | C25 | C33 | 120.8° | 120.1° |
| C26 | C25 | C24 | 115.4° | 120.0° |
| C25 | C26 | H17 | 120.5° | 120.0° |
| C33 | C25 | C24 | 123.8° | 119.9° |
| C25 | C33 | H18 | 119.8° | 120.0° |
| C25 | C24 | N23 | 107.0° | 109.5° |
| C25 | C24 | H15 | 110.1° | 109.4° |
| C25 | C24 | H16 | 110.1° | 109.5° |
| C24 | N23 | C10 | 120.8° | 120.2° |
| C24 | N23 | C34 | 118.9° | 120.2° |
| N23 | C24 | H15 | 110.1° | 109.4° |
| N23 | C24 | H16 | 110.1° | 109.5° |
| C14 | C13 | C12 | 124.2° | 120.0° |
| C14 | C13 | C15 | 116.0° | 120.0° |
| C13 | C14 | H1 | 109.5° | 109.5° |
| C13 | C14 | H2 | 109.5° | 109.5° |
| C13 | C14 | H3 | 109.4° | 109.4° |
| C10 | N23 | C34 | 120.2° | 119.6° |
| N23 | C10 | N11 | 123.5° | 120.0° |
| N23 | C10 | N09 | 120.1° | 120.0° |
| N23 | C34 | O35 | 121.2° | 120.3° |
| N23 | C34 | N06 | 118.5° | 119.5° |
| C10 | N11 | C12 | 118.8° | 120.0° |
| N11 | C10 | N09 | 116.4° | 120.0° |
| C10 | N11 | H11 | 120.6° | 120.0° |
| N11 | C12 | C13 | 121.6° | 120.0° |
| N11 | C12 | C22 | 118.8° | 120.0° |
| C12 | N11 | H11 | 120.6° | 119.9° |
| O35 | C34 | N06 | 120.2° | 120.2° |
| C10 | N09 | C07 | 119.7° | 120.5° |
| C34 | N06 | C07 | 121.5° | 119.9° |
| C34 | N06 | C05 | 122.3° | 120.0° |
| C12 | C13 | C15 | 119.8° | 120.0° |
| C13 | C12 | C22 | 119.6° | 120.0° |
| C13 | C15 | C16 | 120.9° | 120.0° |
| C13 | C15 | H4 | 119.5° | 120.0° |
| C12 | C22 | C21 | 119.9° | 120.0° |
| C12 | C22 | H14 | 120.1° | 120.0° |
| C15 | C16 | C21 | 119.1° | 120.1° |
| C15 | C16 | O17 | 116.1° | 120.0° |
| C16 | C15 | H4 | 119.6° | 120.0° |
| C22 | C21 | C16 | 120.7° | 120.0° |
| C22 | C21 | H13 | 119.7° | 120.0° |
| C21 | C22 | H14 | 120.0° | 120.0° |
| N09 | C07 | N06 | 120.0° | 120.4° |
| N09 | C07 | O08 | 119.9° | 119.8° |
| C07 | N06 | C05 | 116.0° | 120.1° |
| N06 | C07 | O08 | 120.1° | 119.8° |
| N06 | C05 | C03 | 118.9° | 109.4° |
| N06 | C05 | H9 | 107.1° | 109.4° |
| N06 | C05 | H10 | 107.0° | 109.5° |
| C21 | C16 | O17 | 124.8° | 120.0° |
| C16 | C21 | H13 | 119.7° | 120.0° |
| C16 | O17 | C18 | 117.8° | 117.0° |
| C05 | C03 | O04 | 115.7° | 120.0° |
| C05 | C03 | N02 | 118.7° | 120.0° |
| C03 | C05 | H9 | 107.1° | 109.5° |
| C03 | C05 | H10 | 107.0° | 109.5° |
| O17 | C18 | F20 | 109.0° | 109.4° |
| O17 | C18 | F19 | 108.4° | 109.5° |
| O17 | C18 | H12 | 108.9° | 109.5° |
| O04 | C03 | N02 | 125.4° | 120.0° |
| C03 | N02 | C01 | 120.4° | 120.0° |
| C03 | N02 | H8 | 119.8° | 120.0° |
| F20 | C18 | F19 | 111.7° | 109.5° |
| F20 | C18 | H12 | 109.5° | 109.4° |
| F19 | C18 | H12 | 109.3° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| C01 | N02 | H8 | 119.8° | 120.0° |
| H1 | C14 | H2 | 109.4° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C29 | C27 | F28 | 0.4° | 0.1° |
| F30 | C29 | C27 | C31 | 180.0° | 179.9° |
| F30 | C29 | C27 | C26 | 179.3° | 180.0° |
| F30 | C29 | C31 | F32 | 0.7° | 0.0° |
| F30 | C29 | C31 | C33 | 179.7° | 179.7° |
| F28 | C27 | C29 | C26 | 179.8° | 179.9° |
| F28 | C27 | C29 | C31 | 179.5° | 180.0° |
| F28 | C27 | C26 | C25 | 179.3° | 180.0° |
| F28 | C27 | C26 | H17 | 0.7° | 0.1° |
| C27 | C29 | C31 | F32 | 179.2° | 179.9° |
| C27 | C29 | C31 | C33 | 0.4° | 0.2° |
| C29 | C27 | C26 | C25 | 0.9° | 0.1° |
| C29 | C27 | C26 | H17 | 179.1° | 180.0° |
| C31 | C29 | C27 | C26 | 0.7° | 0.1° |
| C29 | C31 | F32 | C33 | 179.6° | 179.7° |
| C29 | C31 | C33 | C25 | 0.2° | 0.5° |
| C29 | C31 | C33 | H18 | 179.7° | 180.0° |
| C27 | C26 | C25 | H17 | 180.0° | 179.9° |
| C27 | C26 | C25 | C33 | 0.8° | 0.2° |
| C27 | C26 | C25 | C24 | 179.3° | 180.0° |
| F32 | C31 | C33 | C25 | 179.4° | 179.8° |
| F32 | C31 | C33 | H18 | 0.7° | 0.3° |
| C31 | C33 | C25 | C26 | 0.5° | 0.5° |
| C31 | C33 | C25 | H18 | 180.0° | 179.5° |
| C31 | C33 | C25 | C24 | 179.7° | 179.7° |
| C26 | C25 | C33 | C24 | 179.8° | 179.8° |
| C26 | C25 | C24 | N23 | 173.8° | 89.9° |
| C26 | C25 | C24 | H15 | 66.6° | 30.0° |
| C26 | C25 | C24 | H16 | 54.2° | 150.0° |
| C26 | C25 | C33 | H18 | 179.5° | 180.0° |
| C33 | C25 | C24 | N23 | 6.1° | 90.3° |
| C33 | C25 | C24 | H15 | 113.6° | 149.7° |
| C33 | C25 | C24 | H16 | 125.7° | 29.8° |
| C33 | C25 | C26 | H17 | 179.2° | 179.7° |
| C25 | C24 | N23 | H15 | 119.6° | 120.0° |
| C25 | C24 | N23 | H16 | 119.6° | 120.1° |
| C25 | C24 | N23 | C10 | 89.9° | 90.0° |
| C25 | C24 | N23 | C34 | 87.9° | 90.0° |
| C25 | C24 | H15 | H16 | 121.1° | 120.0° |
| C24 | C25 | C26 | H17 | 0.6° | 0.1° |
| C24 | C25 | C33 | H18 | 0.3° | 0.2° |
| C24 | N23 | C10 | C34 | 177.8° | 180.0° |
| C24 | N23 | C10 | N11 | 0.7° | 0.2° |
| C24 | N23 | C34 | O35 | 1.4° | 0.0° |
| C24 | N23 | C10 | N09 | 179.0° | 179.9° |
| C24 | N23 | C34 | N06 | 179.6° | 179.9° |
| N23 | C24 | H15 | H16 | 121.1° | 120.0° |
| C14 | C13 | C12 | N11 | 0.1° | 0.3° |
| C14 | C13 | C12 | C15 | 179.4° | 180.0° |
| C14 | C13 | C12 | C22 | 179.1° | 180.0° |
| C14 | C13 | C15 | C16 | 179.6° | 180.0° |
| C13 | C14 | H1 | H2 | 120.0° | 120.0° |
| C13 | C14 | H1 | H3 | 120.0° | 119.9° |
| C13 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | C13 | C15 | H4 | 0.4° | 0.0° |
| N23 | C10 | N11 | N09 | 179.7° | 179.7° |
| N23 | C10 | N11 | C12 | 179.5° | 173.6° |
| C10 | N23 | C34 | O35 | 179.2° | 180.0° |
| C10 | N23 | C34 | N06 | 2.6° | 0.0° |
| N23 | C10 | N09 | C07 | 0.3° | 0.3° |
| N23 | C10 | N11 | H11 | 0.5° | 6.5° |
| C10 | N23 | C24 | H15 | 29.7° | 150.0° |
| C10 | N23 | C24 | H16 | 150.4° | 30.1° |
| C34 | N23 | C10 | N11 | 178.5° | 179.7° |
| N23 | C34 | O35 | N06 | 178.1° | 179.9° |
| C34 | N23 | C10 | N09 | 1.2° | 0.0° |
| N23 | C34 | N06 | C07 | 2.6° | 0.3° |
| N23 | C34 | N06 | C05 | 176.9° | 179.8° |
| C34 | N23 | C24 | H15 | 152.5° | 30.0° |
| C34 | N23 | C24 | H16 | 31.7° | 149.9° |
| C10 | N11 | C12 | H11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 63.8° | 147.6° |
| C10 | N11 | C12 | C22 | 117.2° | 32.7° |
| N11 | C10 | N09 | C07 | 180.0° | 180.0° |
| C12 | N11 | C10 | N09 | 0.8° | 6.1° |
| N11 | C12 | C13 | C22 | 179.0° | 179.7° |
| N11 | C12 | C13 | C15 | 179.4° | 179.7° |
| N11 | C12 | C22 | C21 | 179.9° | 179.7° |
| N11 | C12 | C22 | H14 | 0.1° | 0.3° |
| O35 | C34 | N06 | C07 | 179.2° | 179.8° |
| O35 | C34 | N06 | C05 | 4.9° | 0.3° |
| C10 | N09 | C07 | N06 | 0.3° | 0.6° |
| C10 | N09 | C07 | O08 | 180.0° | 179.4° |
| N09 | C10 | N11 | H11 | 179.2° | 173.8° |
| C34 | N06 | C07 | N09 | 1.2° | 0.5° |
| C34 | N06 | C07 | C05 | 174.6° | 179.5° |
| C34 | N06 | C07 | O08 | 178.6° | 179.4° |
| C34 | N06 | C05 | C03 | 62.3° | 89.5° |
| C34 | N06 | C05 | H9 | 59.1° | 150.6° |
| C34 | N06 | C05 | H10 | 176.4° | 30.5° |
| C12 | C13 | C15 | C16 | 0.1° | 0.1° |
| C13 | C12 | C22 | C21 | 0.9° | 0.0° |
| C12 | C13 | C14 | H1 | 89.7° | 90.0° |
| C12 | C13 | C14 | H2 | 150.3° | 150.0° |
| C12 | C13 | C14 | H3 | 30.3° | 30.0° |
| C12 | C13 | C15 | H4 | 179.9° | 180.0° |
| C13 | C12 | N11 | H11 | 116.2° | 32.4° |
| C13 | C12 | C22 | H14 | 179.1° | 180.0° |
| C15 | C13 | C12 | C22 | 0.3° | 0.0° |
| C13 | C15 | C16 | H4 | 180.0° | 179.9° |
| C13 | C15 | C16 | C21 | 0.1° | 0.1° |
| C13 | C15 | C16 | O17 | 179.7° | 180.0° |
| C15 | C13 | C14 | H1 | 89.7° | 90.0° |
| C15 | C13 | C14 | H2 | 30.2° | 30.0° |
| C15 | C13 | C14 | H3 | 150.3° | 150.0° |
| C12 | C22 | C21 | H14 | 180.0° | 180.0° |
| C12 | C22 | C21 | C16 | 1.0° | 0.0° |
| C22 | C12 | N11 | H11 | 62.8° | 147.3° |
| C12 | C22 | C21 | H13 | 179.0° | 180.0° |
| C15 | C16 | C21 | C22 | 0.5° | 0.0° |
| C15 | C16 | C21 | O17 | 179.6° | 180.0° |
| C15 | C16 | O17 | C18 | 174.7° | 180.0° |
| C15 | C16 | C21 | H13 | 179.5° | 180.0° |
| C22 | C21 | C16 | H13 | 180.0° | 180.0° |
| C22 | C21 | C16 | O17 | 179.1° | 180.0° |
| N09 | C07 | N06 | O08 | 179.7° | 180.0° |
| N09 | C07 | N06 | C05 | 175.8° | 180.0° |
| C07 | N06 | C05 | C03 | 123.1° | 90.0° |
| C07 | N06 | C05 | H9 | 115.5° | 30.0° |
| C07 | N06 | C05 | H10 | 1.8° | 150.0° |
| C05 | N06 | C07 | O08 | 3.9° | 0.0° |
| N06 | C05 | C03 | H9 | 121.4° | 120.0° |
| N06 | C05 | C03 | H10 | 121.3° | 120.0° |
| N06 | C05 | C03 | O04 | 147.4° | 0.0° |
| N06 | C05 | C03 | N02 | 37.2° | 180.0° |
| N06 | C05 | H9 | H10 | 115.7° | 120.0° |
| C21 | C16 | O17 | C18 | 5.7° | 0.0° |
| C21 | C16 | C15 | H4 | 179.9° | 180.0° |
| C16 | C21 | C22 | H14 | 179.0° | 180.0° |
| C16 | O17 | C18 | F20 | 154.0° | 60.0° |
| C16 | O17 | C18 | F19 | 84.2° | 60.0° |
| O17 | C16 | C15 | H4 | 0.3° | 0.1° |
| C16 | O17 | C18 | H12 | 34.6° | 180.0° |
| O17 | C16 | C21 | H13 | 1.0° | 0.0° |
| C05 | C03 | O04 | N02 | 175.0° | 180.0° |
| C05 | C03 | N02 | C01 | 179.8° | 180.0° |
| C05 | C03 | N02 | H8 | 0.2° | 0.0° |
| C03 | C05 | H9 | H10 | 115.7° | 120.0° |
| O17 | C18 | F20 | F19 | 119.7° | 120.1° |
| O17 | C18 | F20 | H12 | 119.0° | 120.0° |
| O17 | C18 | F19 | H12 | 118.6° | 120.1° |
| O04 | C03 | N02 | C01 | 4.9° | 0.0° |
| O04 | C03 | N02 | H8 | 175.1° | 180.0° |
| O04 | C03 | C05 | H9 | 26.0° | 120.0° |
| O04 | C03 | C05 | H10 | 91.3° | 120.0° |
| C03 | N02 | C01 | H8 | 180.0° | 180.0° |
| C03 | N02 | C01 | H5 | 180.0° | 180.0° |
| C03 | N02 | C01 | H6 | 60.0° | 60.0° |
| C03 | N02 | C01 | H7 | 60.0° | 60.0° |
| N02 | C03 | C05 | H9 | 158.6° | 60.0° |
| N02 | C03 | C05 | H10 | 84.1° | 60.0° |
| F20 | C18 | F19 | H12 | 121.3° | 119.9° |
| N02 | C01 | H5 | H6 | 120.0° | 120.1° |
| N02 | C01 | H5 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H5 | C01 | N02 | H8 | 0.0° | 0.0° |
| H6 | C01 | N02 | H8 | 120.0° | 120.0° |
| H7 | C01 | N02 | H8 | 120.0° | 120.0° |
| H13 | C21 | C22 | H14 | 1.0° | 0.0° |
