XQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.40Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | N14 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.53Å | |
| C18 | C19 | sing | 1.42Å | 1.43Å | Aromatic |
| N14 | C19 | sing | 1.36Å | 1.32Å | Aromatic |
| N14 | N13 | sing | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | N20 | doub | 1.33Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| N20 | C12 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | N11 | sing | 1.39Å | 1.46Å | |
| N11 | C10 | sing | 1.40Å | 1.46Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | N05 | sing | 1.40Å | 1.46Å | |
| N05 | C03 | sing | 1.35Å | 1.46Å | |
| O04 | C03 | doub | 1.21Å | 1.18Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| N05 | H18 | sing | 0.97Å | 1.00Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.6° | 120.3° |
| C16 | C17 | C18 | 120.4° | 119.4° |
| C16 | C17 | H2 | 119.8° | 120.3° |
| C17 | C16 | H14 | 120.2° | 119.9° |
| C16 | C15 | N14 | 119.5° | 121.0° |
| C16 | C15 | H1 | 120.3° | 119.5° |
| C15 | C16 | H14 | 120.2° | 119.8° |
| C17 | C18 | C21 | 118.9° | 120.6° |
| C17 | C18 | C19 | 119.6° | 118.9° |
| C18 | C17 | H2 | 119.8° | 120.3° |
| C15 | N14 | C19 | 121.6° | 120.8° |
| C15 | N14 | N13 | 129.8° | 133.0° |
| N14 | C15 | H1 | 120.3° | 119.5° |
| C21 | C18 | C19 | 121.5° | 120.6° |
| C18 | C21 | C22 | 119.7° | 120.2° |
| C18 | C21 | C26 | 120.3° | 120.1° |
| C18 | C19 | N14 | 119.3° | 119.7° |
| C18 | C19 | N20 | 132.9° | 132.7° |
| C19 | N14 | N13 | 108.7° | 106.3° |
| N14 | C19 | N20 | 107.8° | 107.6° |
| N14 | N13 | C12 | 108.1° | 107.1° |
| C21 | C22 | C23 | 120.0° | 119.9° |
| C22 | C21 | C26 | 120.0° | 119.7° |
| C21 | C22 | H3 | 120.0° | 120.1° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C23 | C22 | H3 | 120.0° | 120.0° |
| C22 | C23 | H15 | 120.0° | 119.9° |
| C21 | C26 | C25 | 119.9° | 119.9° |
| C21 | C26 | H5 | 120.1° | 120.1° |
| C19 | N20 | C12 | 107.8° | 109.6° |
| C23 | C24 | C25 | 120.0° | 120.3° |
| C23 | C24 | H4 | 120.0° | 119.8° |
| C24 | C23 | H15 | 120.0° | 120.0° |
| N13 | C12 | N20 | 107.7° | 109.4° |
| N13 | C12 | N11 | 123.8° | 125.3° |
| C26 | C25 | C24 | 120.1° | 120.1° |
| C25 | C26 | H5 | 120.1° | 120.0° |
| C26 | C25 | H16 | 119.9° | 120.0° |
| C25 | C24 | H4 | 120.0° | 119.9° |
| C24 | C25 | H16 | 119.9° | 119.9° |
| N20 | C12 | N11 | 128.4° | 125.3° |
| C12 | N11 | C10 | 126.0° | 120.0° |
| C12 | N11 | H19 | 117.0° | 120.0° |
| N11 | C10 | C09 | 123.4° | 120.0° |
| N11 | C10 | C27 | 117.4° | 120.1° |
| C10 | N11 | H19 | 117.0° | 120.0° |
| C09 | C10 | C27 | 119.2° | 119.9° |
| C10 | C09 | C08 | 119.8° | 120.0° |
| C10 | C09 | H13 | 120.1° | 120.0° |
| C10 | C27 | C06 | 121.5° | 119.9° |
| C10 | C27 | H17 | 119.3° | 120.0° |
| C09 | C08 | C07 | 120.5° | 120.2° |
| C09 | C08 | H12 | 119.8° | 119.9° |
| C08 | C09 | H13 | 120.1° | 120.0° |
| C27 | C06 | C07 | 119.4° | 119.9° |
| C27 | C06 | N05 | 118.6° | 120.0° |
| C06 | C27 | H17 | 119.3° | 120.1° |
| C08 | C07 | C06 | 119.6° | 120.1° |
| C08 | C07 | H11 | 120.2° | 120.0° |
| C07 | C08 | H12 | 119.8° | 119.9° |
| C07 | C06 | N05 | 121.9° | 120.0° |
| C06 | C07 | H11 | 120.2° | 119.9° |
| C06 | N05 | C03 | 122.1° | 120.0° |
| C06 | N05 | H18 | 119.0° | 120.0° |
| N05 | C03 | O04 | 121.1° | 120.0° |
| N05 | C03 | C02 | 119.6° | 120.0° |
| C03 | N05 | H18 | 118.9° | 120.0° |
| O04 | C03 | C02 | 119.3° | 120.0° |
| C03 | C02 | C01 | 110.9° | 109.5° |
| C03 | C02 | H9 | 109.1° | 109.5° |
| C03 | C02 | H10 | 109.1° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C01 | C02 | H9 | 109.1° | 109.5° |
| C01 | C02 | H10 | 109.1° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H9 | C02 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | H2 | 180.0° | 179.6° |
| C17 | C16 | C15 | N14 | 0.2° | 0.1° |
| C16 | C17 | C18 | C21 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 0.5° | 0.4° |
| C17 | C16 | C15 | H1 | 179.8° | 179.7° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | N14 | H1 | 180.0° | 179.7° |
| C16 | C15 | N14 | C19 | 0.1° | 0.3° |
| C16 | C15 | N14 | N13 | 179.9° | 179.8° |
| C15 | C16 | C17 | H2 | 179.5° | 179.7° |
| C17 | C18 | C21 | C19 | 179.4° | 180.0° |
| C17 | C18 | C19 | N14 | 0.4° | 0.6° |
| C17 | C18 | C21 | C22 | 41.9° | 114.7° |
| C17 | C18 | C21 | C26 | 137.3° | 65.0° |
| C17 | C18 | C19 | N20 | 179.9° | 179.9° |
| C18 | C17 | C16 | H14 | 179.5° | 180.0° |
| C15 | N14 | C19 | C18 | 0.1° | 0.6° |
| C15 | N14 | C19 | N13 | 180.0° | 180.0° |
| C15 | N14 | C19 | N20 | 179.9° | 179.8° |
| C15 | N14 | N13 | C12 | 179.8° | 180.0° |
| N14 | C15 | C16 | H14 | 179.8° | 180.0° |
| C21 | C18 | C19 | N14 | 179.8° | 179.4° |
| C18 | C21 | C22 | C26 | 179.3° | 179.7° |
| C18 | C21 | C22 | C23 | 179.7° | 179.7° |
| C21 | C18 | C19 | N20 | 0.5° | 0.0° |
| C18 | C21 | C26 | C25 | 179.7° | 179.8° |
| C21 | C18 | C17 | H2 | 0.1° | 0.0° |
| C18 | C21 | C22 | H3 | 0.3° | 0.3° |
| C18 | C21 | C26 | H5 | 0.2° | 0.3° |
| C18 | C19 | N14 | N20 | 179.8° | 179.6° |
| C18 | C19 | N14 | N13 | 179.8° | 179.5° |
| C19 | C18 | C21 | C22 | 138.7° | 65.3° |
| C19 | C18 | C21 | C26 | 42.0° | 115.0° |
| C18 | C19 | N20 | C12 | 180.0° | 179.3° |
| C19 | C18 | C17 | H2 | 179.5° | 180.0° |
| C19 | N14 | N13 | C12 | 0.2° | 0.0° |
| N14 | C19 | N20 | C12 | 0.3° | 0.2° |
| C19 | N14 | C15 | H1 | 179.9° | 180.0° |
| N13 | N14 | C19 | N20 | 0.0° | 0.1° |
| N14 | N13 | C12 | N20 | 0.4° | 0.2° |
| N14 | N13 | C12 | N11 | 179.6° | 180.0° |
| N13 | N14 | C15 | H1 | 0.1° | 0.1° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C26 | C25 | 0.5° | 0.0° |
| C22 | C21 | C26 | H5 | 179.5° | 180.0° |
| C21 | C22 | C23 | H15 | 179.8° | 180.0° |
| C23 | C22 | C21 | C26 | 0.4° | 0.0° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H4 | 180.0° | 180.0° |
| C21 | C26 | C25 | H5 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 0.3° | 0.1° |
| C26 | C21 | C22 | H3 | 179.6° | 180.0° |
| C21 | C26 | C25 | H16 | 179.7° | 180.0° |
| C19 | N20 | C12 | N13 | 0.4° | 0.3° |
| C19 | N20 | C12 | N11 | 179.5° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H4 | 180.0° | 180.0° |
| C24 | C23 | C22 | H3 | 179.8° | 180.0° |
| C23 | C24 | C25 | H16 | 180.0° | 180.0° |
| N13 | C12 | N20 | N11 | 179.1° | 179.8° |
| N13 | C12 | N11 | C10 | 155.5° | 5.4° |
| N13 | C12 | N11 | H19 | 24.5° | 174.7° |
| C26 | C25 | C24 | H16 | 180.0° | 180.0° |
| C26 | C25 | C24 | H4 | 180.0° | 180.0° |
| C24 | C25 | C26 | H5 | 179.7° | 180.0° |
| C25 | C24 | C23 | H15 | 180.0° | 180.0° |
| N20 | C12 | N11 | C10 | 25.5° | 174.9° |
| N20 | C12 | N11 | H19 | 154.5° | 5.1° |
| C12 | N11 | C10 | H19 | 180.0° | 180.0° |
| C12 | N11 | C10 | C09 | 1.1° | 146.0° |
| C12 | N11 | C10 | C27 | 179.5° | 34.3° |
| N11 | C10 | C09 | C27 | 179.4° | 179.8° |
| N11 | C10 | C09 | C08 | 179.8° | 179.8° |
| N11 | C10 | C27 | C06 | 179.7° | 179.7° |
| N11 | C10 | C09 | H13 | 0.2° | 0.3° |
| N11 | C10 | C27 | H17 | 0.3° | 0.2° |
| C10 | C09 | C08 | H13 | 180.0° | 179.9° |
| C09 | C10 | C27 | C06 | 0.9° | 0.0° |
| C10 | C09 | C08 | C07 | 0.3° | 0.1° |
| C10 | C09 | C08 | H12 | 179.8° | 180.0° |
| C09 | C10 | C27 | H17 | 179.1° | 180.0° |
| C09 | C10 | N11 | H19 | 178.9° | 34.1° |
| C27 | C10 | C09 | C08 | 0.4° | 0.0° |
| C10 | C27 | C06 | H17 | 180.0° | 179.9° |
| C10 | C27 | C06 | C07 | 0.5° | 0.0° |
| C10 | C27 | C06 | N05 | 179.0° | 180.0° |
| C27 | C10 | C09 | H13 | 179.6° | 180.0° |
| C27 | C10 | N11 | H19 | 0.5° | 145.7° |
| C09 | C08 | C07 | H12 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.6° | 0.1° |
| C09 | C08 | C07 | H11 | 179.4° | 179.9° |
| C27 | C06 | C07 | C08 | 0.2° | 0.1° |
| C27 | C06 | C07 | N05 | 179.5° | 180.0° |
| C27 | C06 | N05 | C03 | 56.1° | 145.3° |
| C27 | C06 | C07 | H11 | 179.8° | 180.0° |
| C27 | C06 | N05 | H18 | 123.9° | 34.6° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | N05 | 179.7° | 180.0° |
| C07 | C08 | C09 | H13 | 179.7° | 180.0° |
| C07 | C06 | N05 | C03 | 124.4° | 34.6° |
| C06 | C07 | C08 | H12 | 179.4° | 180.0° |
| C07 | C06 | C27 | H17 | 179.4° | 179.9° |
| C07 | C06 | N05 | H18 | 55.6° | 145.5° |
| C06 | N05 | C03 | H18 | 180.0° | 179.9° |
| C06 | N05 | C03 | O04 | 1.3° | 5.6° |
| C06 | N05 | C03 | C02 | 179.0° | 174.4° |
| N05 | C06 | C07 | H11 | 0.3° | 0.0° |
| N05 | C06 | C27 | H17 | 1.1° | 0.0° |
| N05 | C03 | O04 | C02 | 179.7° | 180.0° |
| N05 | C03 | C02 | C01 | 110.4° | 180.0° |
| N05 | C03 | C02 | H9 | 129.4° | 60.0° |
| N05 | C03 | C02 | H10 | 9.9° | 60.0° |
| O04 | C03 | C02 | C01 | 69.9° | 0.0° |
| O04 | C03 | C02 | H9 | 50.3° | 120.0° |
| O04 | C03 | C02 | H10 | 169.9° | 120.0° |
| O04 | C03 | N05 | H18 | 178.7° | 174.3° |
| C03 | C02 | C01 | H9 | 120.2° | 120.0° |
| C03 | C02 | C01 | H10 | 120.2° | 120.0° |
| C03 | C02 | C01 | H6 | 180.0° | 60.0° |
| C03 | C02 | C01 | H7 | 60.0° | 60.0° |
| C03 | C02 | C01 | H8 | 60.0° | 180.0° |
| C03 | C02 | H9 | H10 | 119.4° | 120.0° |
| C02 | C03 | N05 | H18 | 1.0° | 5.7° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | H9 | H10 | 119.4° | 120.0° |
| H1 | C15 | C16 | H14 | 0.2° | 0.3° |
| H2 | C17 | C16 | H14 | 0.5° | 0.3° |
| H3 | C22 | C23 | H15 | 0.2° | 0.0° |
| H4 | C24 | C23 | H15 | 0.0° | 0.0° |
| H4 | C24 | C25 | H16 | 0.0° | 0.0° |
| H5 | C26 | C25 | H16 | 0.3° | 0.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | C02 | H9 | 59.8° | 60.0° |
| H6 | C01 | C02 | H10 | 59.8° | 180.0° |
| H7 | C01 | C02 | H9 | 179.8° | 180.0° |
| H7 | C01 | C02 | H10 | 60.2° | 60.0° |
| H8 | C01 | C02 | H9 | 60.2° | 60.0° |
| H8 | C01 | C02 | H10 | 179.8° | 60.0° |
| H11 | C07 | C08 | H12 | 0.6° | 0.0° |
| H12 | C08 | C09 | H13 | 0.3° | 0.1° |
