XBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C26 | C24 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| O22 | C14 | sing | 1.36Å | 1.36Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| F21 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.47Å | 1.46Å | |
| C12 | N11 | sing | 1.36Å | 1.36Å | |
| O19 | C18 | doub | 1.22Å | 1.21Å | |
| C18 | N20 | sing | 1.35Å | 1.35Å | |
| N11 | C10 | doub | 1.30Å | 1.30Å | |
| N20 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | S8 | sing | 1.81Å | 1.81Å | |
| S8 | C5 | sing | 1.81Å | 1.81Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C7 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N20 | H19 | sing | 0.97Å | 1.00Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C26 | C24 | 60.1° | 60.0° |
| C26 | C25 | C24 | 59.9° | 60.0° |
| C25 | C26 | H11 | 120.0° | 117.5° |
| C25 | C26 | H12 | 120.0° | 117.5° |
| C26 | C25 | H22 | 120.0° | 117.5° |
| C26 | C25 | H23 | 120.0° | 117.5° |
| C26 | C24 | C25 | 60.0° | 60.0° |
| C26 | C24 | C23 | 117.2° | 117.5° |
| C26 | C24 | H10 | 116.8° | 117.5° |
| C24 | C26 | H11 | 120.0° | 117.5° |
| C24 | C26 | H12 | 120.0° | 117.5° |
| C25 | C24 | C23 | 117.1° | 117.5° |
| C25 | C24 | H10 | 116.8° | 117.5° |
| C24 | C25 | H22 | 120.0° | 117.5° |
| C24 | C25 | H23 | 120.0° | 117.5° |
| C24 | C23 | O22 | 110.8° | 109.5° |
| C23 | C24 | H10 | 116.8° | 115.5° |
| C24 | C23 | H20 | 109.1° | 109.5° |
| C24 | C23 | H21 | 109.1° | 109.5° |
| C23 | O22 | C14 | 117.8° | 117.0° |
| O22 | C23 | H20 | 109.2° | 109.5° |
| O22 | C23 | H21 | 109.1° | 109.5° |
| O22 | C14 | C15 | 119.5° | 119.6° |
| O22 | C14 | C13 | 120.0° | 119.6° |
| C14 | C15 | C16 | 120.5° | 120.4° |
| C15 | C14 | C13 | 120.5° | 120.7° |
| C14 | C15 | H9 | 119.8° | 119.8° |
| C15 | C16 | F21 | 121.0° | 120.2° |
| C15 | C16 | C17 | 119.4° | 119.5° |
| C16 | C15 | H9 | 119.8° | 119.8° |
| C14 | C13 | C12 | 119.9° | 119.7° |
| C14 | C13 | H8 | 120.1° | 120.1° |
| F21 | C16 | C17 | 119.7° | 120.3° |
| C16 | C17 | C12 | 120.8° | 120.1° |
| C16 | C17 | C18 | 121.8° | 121.8° |
| C13 | C12 | C17 | 119.0° | 119.4° |
| C13 | C12 | N11 | 121.3° | 121.6° |
| C12 | C13 | H8 | 120.1° | 120.1° |
| C12 | C17 | C18 | 117.4° | 118.0° |
| C17 | C12 | N11 | 119.7° | 119.0° |
| C17 | C18 | O19 | 120.9° | 121.3° |
| C17 | C18 | N20 | 117.6° | 117.4° |
| C12 | N11 | C10 | 121.3° | 121.6° |
| O19 | C18 | N20 | 121.4° | 121.3° |
| C18 | N20 | C10 | 121.1° | 120.6° |
| C18 | N20 | H19 | 119.5° | 119.7° |
| N11 | C10 | N20 | 122.8° | 123.4° |
| N11 | C10 | C9 | 118.3° | 118.4° |
| N20 | C10 | C9 | 118.9° | 118.3° |
| C10 | N20 | H19 | 119.5° | 119.7° |
| C10 | C9 | S8 | 107.1° | 109.5° |
| C10 | C9 | H17 | 110.1° | 109.4° |
| C10 | C9 | H18 | 110.0° | 109.5° |
| C9 | S8 | C5 | 104.2° | 103.0° |
| S8 | C9 | H17 | 110.0° | 109.4° |
| S8 | C9 | H18 | 110.1° | 109.5° |
| S8 | C5 | C6 | 105.9° | 109.5° |
| S8 | C5 | C4 | 109.7° | 109.5° |
| S8 | C5 | H3 | 107.8° | 109.5° |
| C6 | C5 | C4 | 110.8° | 109.5° |
| C5 | C6 | C7 | 109.7° | 109.4° |
| C6 | C5 | H3 | 111.3° | 109.5° |
| C5 | C6 | H4 | 109.4° | 109.5° |
| C5 | C6 | H5 | 109.4° | 109.4° |
| C5 | C4 | C3 | 112.5° | 109.5° |
| C5 | C4 | H1 | 108.7° | 109.4° |
| C5 | C4 | H2 | 108.7° | 109.4° |
| C4 | C5 | H3 | 111.2° | 109.4° |
| C6 | C7 | C2 | 107.1° | 109.5° |
| C7 | C6 | H4 | 109.4° | 109.5° |
| C7 | C6 | H5 | 109.4° | 109.5° |
| C6 | C7 | H6 | 110.0° | 109.4° |
| C6 | C7 | H7 | 110.1° | 109.5° |
| C4 | C3 | C2 | 112.1° | 109.5° |
| C3 | C4 | H1 | 108.7° | 109.5° |
| C3 | C4 | H2 | 108.7° | 109.5° |
| C4 | C3 | H15 | 108.8° | 109.5° |
| C4 | C3 | H16 | 108.8° | 109.4° |
| C7 | C2 | C3 | 108.1° | 109.5° |
| C7 | C2 | O1 | 107.1° | 109.5° |
| C2 | C7 | H6 | 110.1° | 109.5° |
| C2 | C7 | H7 | 110.1° | 109.5° |
| C7 | C2 | H14 | 109.8° | 109.5° |
| C3 | C2 | O1 | 110.8° | 109.4° |
| C3 | C2 | H14 | 109.7° | 109.5° |
| C2 | C3 | H15 | 108.8° | 109.5° |
| C2 | C3 | H16 | 108.8° | 109.5° |
| C2 | O1 | H13 | 109.5° | 114.0° |
| O1 | C2 | H14 | 111.3° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H11 | C26 | H12 | 109.5° | 115.6° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C26 | C24 | H11 | 109.5° | 107.4° |
| C25 | C26 | C24 | H12 | 109.5° | 107.5° |
| C26 | C25 | C24 | H22 | 109.5° | 107.5° |
| C26 | C25 | C24 | H23 | 109.5° | 107.5° |
| C25 | C26 | C24 | C23 | 107.1° | 107.5° |
| C25 | C26 | C24 | H10 | 106.9° | 107.5° |
| C25 | C26 | H11 | H12 | 144.7° | 145.7° |
| C26 | C25 | H22 | H23 | 144.8° | 145.7° |
| C26 | C24 | C23 | H10 | 146.0° | 145.7° |
| C26 | C24 | C23 | O22 | 46.0° | 175.1° |
| C24 | C26 | H11 | H12 | 144.7° | 145.7° |
| C26 | C24 | C23 | H20 | 166.2° | 64.9° |
| C26 | C24 | C23 | H21 | 74.2° | 55.1° |
| C25 | C24 | C23 | H10 | 145.7° | 145.6° |
| C25 | C24 | C23 | O22 | 114.4° | 116.2° |
| C25 | C24 | C23 | H20 | 125.4° | 3.8° |
| C25 | C24 | C23 | H21 | 5.8° | 123.7° |
| C24 | C25 | H22 | H23 | 144.8° | 145.7° |
| C24 | C23 | O22 | H20 | 120.2° | 120.0° |
| C24 | C23 | O22 | H21 | 120.2° | 120.0° |
| C24 | C23 | O22 | C14 | 153.7° | 180.0° |
| C23 | C24 | C26 | H11 | 2.4° | 145.0° |
| C23 | C24 | C26 | H12 | 143.4° | 0.0° |
| C24 | C23 | H20 | H21 | 119.4° | 120.0° |
| C23 | C24 | C25 | H22 | 143.3° | 0.0° |
| C23 | C24 | C25 | H23 | 2.2° | 145.0° |
| C23 | O22 | C14 | C15 | 142.9° | 0.0° |
| C23 | O22 | C14 | C13 | 36.6° | 179.9° |
| O22 | C23 | C24 | H10 | 100.0° | 29.4° |
| O22 | C23 | H20 | H21 | 119.4° | 120.0° |
| O22 | C14 | C15 | C13 | 179.5° | 179.9° |
| O22 | C14 | C15 | C16 | 179.8° | 180.0° |
| O22 | C14 | C13 | C12 | 179.8° | 180.0° |
| O22 | C14 | C13 | H8 | 0.2° | 0.0° |
| O22 | C14 | C15 | H9 | 0.2° | 0.1° |
| C14 | O22 | C23 | H20 | 33.5° | 60.0° |
| C14 | O22 | C23 | H21 | 86.1° | 60.0° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | F21 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C15 | C14 | C13 | H8 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.1° |
| C15 | C16 | F21 | C17 | 179.9° | 179.9° |
| C15 | C16 | C17 | C12 | 0.2° | 0.1° |
| C15 | C16 | C17 | C18 | 179.5° | 179.7° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.3° | 0.1° |
| C14 | C13 | C12 | N11 | 179.4° | 180.0° |
| C13 | C14 | C15 | H9 | 179.7° | 180.0° |
| F21 | C16 | C17 | C12 | 179.8° | 180.0° |
| F21 | C16 | C17 | C18 | 0.4° | 0.3° |
| F21 | C16 | C15 | H9 | 0.2° | 0.1° |
| C16 | C17 | C12 | C13 | 0.2° | 0.0° |
| C16 | C17 | C12 | C18 | 179.8° | 179.7° |
| C16 | C17 | C12 | N11 | 179.3° | 180.0° |
| C16 | C17 | C18 | O19 | 0.5° | 0.3° |
| C16 | C17 | C18 | N20 | 178.4° | 180.0° |
| C17 | C16 | C15 | H9 | 179.8° | 180.0° |
| C13 | C12 | C17 | N11 | 179.1° | 180.0° |
| C13 | C12 | C17 | C18 | 179.5° | 179.8° |
| C13 | C12 | N11 | C10 | 178.4° | 180.0° |
| C12 | C17 | C18 | O19 | 179.7° | 180.0° |
| C12 | C17 | C18 | N20 | 1.3° | 0.3° |
| C17 | C12 | N11 | C10 | 0.7° | 0.0° |
| C17 | C12 | C13 | H8 | 179.7° | 180.0° |
| C18 | C17 | C12 | N11 | 0.4° | 0.3° |
| C17 | C18 | O19 | N20 | 178.9° | 179.7° |
| C17 | C18 | N20 | C10 | 1.2° | 0.0° |
| C17 | C18 | N20 | H19 | 178.8° | 180.0° |
| C12 | N11 | C10 | N20 | 1.0° | 0.3° |
| C12 | N11 | C10 | C9 | 179.1° | 179.9° |
| N11 | C12 | C13 | H8 | 0.7° | 0.0° |
| O19 | C18 | N20 | C10 | 179.9° | 179.7° |
| O19 | C18 | N20 | H19 | 0.1° | 0.3° |
| C18 | N20 | C10 | N11 | 0.0° | 0.3° |
| C18 | N20 | C10 | H19 | 180.0° | 180.0° |
| C18 | N20 | C10 | C9 | 179.9° | 179.9° |
| N11 | C10 | N20 | C9 | 179.9° | 179.6° |
| N11 | C10 | C9 | S8 | 77.8° | 0.1° |
| N11 | C10 | C9 | H17 | 41.8° | 120.0° |
| N11 | C10 | C9 | H18 | 162.5° | 119.9° |
| N11 | C10 | N20 | H19 | 179.9° | 179.7° |
| N20 | C10 | C9 | S8 | 102.2° | 179.7° |
| N20 | C10 | C9 | H17 | 138.1° | 60.3° |
| N20 | C10 | C9 | H18 | 17.4° | 59.7° |
| C10 | C9 | S8 | H17 | 119.6° | 119.9° |
| C10 | C9 | S8 | H18 | 119.6° | 120.0° |
| C10 | C9 | S8 | C5 | 155.2° | 180.0° |
| C10 | C9 | H17 | H18 | 121.1° | 120.0° |
| C9 | C10 | N20 | H19 | 0.1° | 0.1° |
| C9 | S8 | C5 | C6 | 78.6° | 175.0° |
| C9 | S8 | C5 | C4 | 161.8° | 65.0° |
| C9 | S8 | C5 | H3 | 40.6° | 55.0° |
| S8 | C9 | H17 | H18 | 121.1° | 120.0° |
| S8 | C5 | C6 | C4 | 118.9° | 120.0° |
| S8 | C5 | C6 | H3 | 116.9° | 120.0° |
| S8 | C5 | C4 | H3 | 119.1° | 120.0° |
| S8 | C5 | C6 | C7 | 176.6° | 180.0° |
| S8 | C5 | C4 | C3 | 165.4° | 180.0° |
| S8 | C5 | C4 | H1 | 74.1° | 60.0° |
| S8 | C5 | C4 | H2 | 45.0° | 60.0° |
| S8 | C5 | C6 | H4 | 56.5° | 60.0° |
| S8 | C5 | C6 | H5 | 63.4° | 60.0° |
| C5 | S8 | C9 | H17 | 85.2° | 60.0° |
| C5 | S8 | C9 | H18 | 35.5° | 60.0° |
| C6 | C5 | C4 | H3 | 124.3° | 120.0° |
| C5 | C6 | C7 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | H5 | 120.0° | 119.9° |
| C6 | C5 | C4 | C3 | 48.8° | 60.0° |
| C5 | C6 | C7 | C2 | 66.7° | 60.0° |
| C6 | C5 | C4 | H1 | 169.3° | 180.0° |
| C6 | C5 | C4 | H2 | 71.6° | 60.0° |
| C5 | C6 | H4 | H5 | 119.9° | 120.0° |
| C5 | C6 | C7 | H6 | 173.7° | 180.0° |
| C5 | C6 | C7 | H7 | 53.0° | 60.0° |
| C4 | C5 | C6 | C7 | 57.7° | 60.0° |
| C5 | C4 | C3 | H1 | 120.5° | 120.0° |
| C5 | C4 | C3 | H2 | 120.5° | 120.0° |
| C5 | C4 | C3 | C2 | 49.6° | 60.0° |
| C5 | C4 | H1 | H2 | 118.6° | 120.0° |
| C4 | C5 | C6 | H4 | 62.4° | 60.0° |
| C4 | C5 | C6 | H5 | 177.7° | 180.0° |
| C5 | C4 | C3 | H15 | 70.8° | 60.0° |
| C5 | C4 | C3 | H16 | 170.0° | 180.0° |
| C6 | C7 | C2 | H6 | 119.6° | 120.0° |
| C6 | C7 | C2 | H7 | 119.6° | 120.1° |
| C6 | C7 | C2 | C3 | 65.8° | 60.0° |
| C6 | C7 | C2 | O1 | 174.8° | 180.0° |
| C7 | C6 | C5 | H3 | 66.5° | 60.0° |
| C7 | C6 | H4 | H5 | 119.9° | 120.0° |
| C6 | C7 | H6 | H7 | 121.1° | 120.0° |
| C6 | C7 | C2 | H14 | 53.9° | 60.0° |
| C4 | C3 | C2 | C7 | 58.0° | 60.0° |
| C4 | C3 | C2 | H15 | 120.4° | 120.0° |
| C4 | C3 | C2 | H16 | 120.4° | 120.0° |
| C4 | C3 | C2 | O1 | 175.1° | 180.0° |
| C3 | C4 | H1 | H2 | 118.6° | 120.0° |
| C3 | C4 | C5 | H3 | 75.4° | 60.0° |
| C4 | C3 | C2 | H14 | 61.7° | 60.0° |
| C4 | C3 | H15 | H16 | 118.8° | 120.0° |
| C7 | C2 | C3 | O1 | 117.1° | 120.0° |
| C7 | C2 | C3 | H14 | 119.7° | 120.0° |
| C7 | C2 | O1 | H14 | 120.0° | 120.0° |
| C2 | C7 | C6 | H4 | 53.4° | 59.9° |
| C2 | C7 | C6 | H5 | 173.3° | 180.0° |
| C2 | C7 | H6 | H7 | 121.1° | 120.0° |
| C7 | C2 | O1 | H13 | 180.0° | 180.0° |
| C7 | C2 | C3 | H15 | 62.4° | 60.0° |
| C7 | C2 | C3 | H16 | 178.4° | 180.0° |
| C3 | C2 | O1 | H14 | 122.3° | 120.0° |
| C2 | C3 | C4 | H1 | 170.1° | 179.9° |
| C2 | C3 | C4 | H2 | 70.8° | 60.0° |
| C3 | C2 | C7 | H6 | 174.6° | 180.0° |
| C3 | C2 | C7 | H7 | 53.9° | 60.0° |
| C3 | C2 | O1 | H13 | 62.3° | 60.0° |
| C2 | C3 | H15 | H16 | 118.8° | 120.1° |
| O1 | C2 | C7 | H6 | 55.2° | 60.0° |
| O1 | C2 | C7 | H7 | 65.6° | 60.0° |
| O1 | C2 | C3 | H15 | 54.7° | 60.0° |
| O1 | C2 | C3 | H16 | 64.5° | 60.0° |
| H1 | C4 | C5 | H3 | 45.1° | 60.0° |
| H1 | C4 | C3 | H15 | 49.7° | 60.0° |
| H1 | C4 | C3 | H16 | 69.5° | 60.0° |
| H2 | C4 | C5 | H3 | 164.1° | 180.0° |
| H2 | C4 | C3 | H15 | 168.8° | 180.0° |
| H2 | C4 | C3 | H16 | 49.6° | 60.1° |
| H3 | C5 | C6 | H4 | 173.4° | 180.0° |
| H3 | C5 | C6 | H5 | 53.5° | 60.0° |
| H4 | C6 | C7 | H6 | 66.3° | 60.0° |
| H4 | C6 | C7 | H7 | 173.0° | 180.0° |
| H5 | C6 | C7 | H6 | 53.7° | 60.0° |
| H5 | C6 | C7 | H7 | 67.0° | 59.9° |
| H6 | C7 | C2 | H14 | 65.7° | 60.0° |
| H7 | C7 | C2 | H14 | 173.5° | 180.0° |
| H10 | C24 | C26 | H11 | 143.6° | 0.0° |
| H10 | C24 | C26 | H12 | 2.6° | 145.0° |
| H10 | C24 | C23 | H20 | 20.3° | 149.4° |
| H10 | C24 | C23 | H21 | 139.9° | 90.6° |
| H10 | C24 | C25 | H22 | 2.5° | 145.0° |
| H10 | C24 | C25 | H23 | 143.5° | 0.0° |
| H11 | C26 | C25 | H22 | 141.1° | 145.0° |
| H11 | C26 | C25 | H23 | 0.0° | 0.0° |
| H12 | C26 | C25 | H22 | 0.1° | 0.0° |
| H12 | C26 | C25 | H23 | 141.0° | 145.0° |
| H13 | O1 | C2 | H14 | 60.0° | 60.0° |
| H14 | C2 | C3 | H15 | 177.9° | 180.0° |
| H14 | C2 | C3 | H16 | 58.7° | 60.0° |
