RQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C21 | sing | 1.37Å | 1.32Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.34Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.41Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C28 | sing | 1.47Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C28 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| C27 | C26 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | O15 | sing | 1.43Å | 1.41Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.47Å | 1.53Å | |
| O15 | C14 | sing | 1.35Å | 1.42Å | |
| C04 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | N07 | sing | 1.35Å | 1.34Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N06 | doub | 1.30Å | 1.32Å | Aromatic |
| N07 | N06 | sing | 1.40Å | 1.36Å | Aromatic |
| N07 | C08 | sing | 1.40Å | 1.33Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| N22 | H20 | sing | 0.97Å | 1.00Å | |
| O01 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N22 | C23 | 110.6° | 109.9° |
| N22 | C21 | C20 | 107.8° | 109.9° |
| N22 | C21 | H5 | 126.1° | 125.0° |
| C21 | N22 | H20 | 124.7° | 125.1° |
| N22 | C23 | C24 | 132.3° | 133.5° |
| N22 | C23 | C28 | 108.3° | 107.1° |
| C23 | N22 | H20 | 124.7° | 125.0° |
| C21 | C20 | C28 | 107.0° | 107.0° |
| C21 | C20 | C19 | 127.5° | 126.5° |
| C20 | C21 | H5 | 126.1° | 125.0° |
| C24 | C23 | C28 | 119.4° | 119.3° |
| C23 | C24 | C25 | 120.1° | 119.8° |
| C23 | C24 | H6 | 120.0° | 120.1° |
| C23 | C28 | C20 | 106.3° | 106.0° |
| C23 | C28 | C27 | 120.5° | 119.9° |
| C24 | C25 | C26 | 120.3° | 120.7° |
| C25 | C24 | H6 | 119.9° | 120.1° |
| C24 | C25 | H18 | 119.9° | 119.7° |
| C28 | C20 | C19 | 125.5° | 126.5° |
| C20 | C28 | C27 | 133.2° | 134.0° |
| C20 | C19 | C18 | 111.7° | 109.5° |
| C20 | C19 | H16 | 108.9° | 109.5° |
| C20 | C19 | H17 | 108.9° | 109.5° |
| C28 | C27 | C26 | 120.0° | 119.8° |
| C28 | C27 | H19 | 120.0° | 120.1° |
| C19 | C18 | C17 | 115.6° | 109.5° |
| C19 | C18 | H14 | 107.9° | 109.4° |
| C19 | C18 | H15 | 107.9° | 109.5° |
| C18 | C19 | H16 | 108.9° | 109.5° |
| C18 | C19 | H17 | 108.9° | 109.4° |
| C18 | C17 | C16 | 112.4° | 109.5° |
| C18 | C17 | H3 | 108.7° | 109.4° |
| C18 | C17 | H4 | 108.8° | 109.4° |
| C17 | C18 | H14 | 107.9° | 109.5° |
| C17 | C18 | H15 | 107.9° | 109.5° |
| C17 | C16 | O15 | 110.3° | 109.5° |
| C16 | C17 | H3 | 108.7° | 109.5° |
| C16 | C17 | H4 | 108.7° | 109.5° |
| C17 | C16 | H12 | 109.3° | 109.5° |
| C17 | C16 | H13 | 109.2° | 109.5° |
| C25 | C26 | C27 | 119.7° | 120.5° |
| C25 | C26 | H7 | 120.1° | 119.7° |
| C26 | C25 | H18 | 119.9° | 119.6° |
| O03 | C02 | O01 | 119.9° | 120.0° |
| O03 | C02 | C04 | 120.3° | 120.0° |
| C27 | C26 | H7 | 120.2° | 119.7° |
| C26 | C27 | H19 | 120.0° | 120.1° |
| C16 | O15 | C14 | 120.0° | 117.0° |
| O15 | C16 | H12 | 109.2° | 109.5° |
| O15 | C16 | H13 | 109.3° | 109.4° |
| O01 | C02 | C04 | 119.7° | 120.0° |
| C02 | O01 | H21 | 109.5° | 117.0° |
| C02 | C04 | C14 | 127.3° | 126.5° |
| C02 | C04 | C05 | 125.4° | 126.5° |
| O15 | C14 | C04 | 122.4° | 126.4° |
| O15 | C14 | N07 | 130.6° | 126.4° |
| C14 | C04 | C05 | 107.3° | 107.0° |
| C04 | C14 | N07 | 107.0° | 107.1° |
| C04 | C05 | N06 | 107.5° | 108.2° |
| C04 | C05 | H8 | 126.2° | 125.9° |
| C14 | N07 | N06 | 108.3° | 108.5° |
| C14 | N07 | C08 | 130.1° | 125.8° |
| C10 | C09 | C08 | 120.4° | 119.9° |
| C09 | C10 | C11 | 119.8° | 120.1° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H9 | 119.8° | 120.0° |
| C09 | C08 | N07 | 119.0° | 120.0° |
| C09 | C08 | C13 | 119.7° | 119.9° |
| C08 | C09 | H9 | 119.8° | 120.0° |
| C05 | N06 | N07 | 109.9° | 109.1° |
| N06 | C05 | H8 | 126.3° | 125.8° |
| N06 | N07 | C08 | 121.5° | 125.8° |
| N07 | C08 | C13 | 121.2° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.2° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| C08 | C13 | C12 | 119.8° | 119.9° |
| C08 | C13 | H2 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | H10 | 120.0° | 119.9° |
| C11 | C12 | H11 | 119.8° | 120.0° |
| C12 | C13 | H2 | 120.1° | 120.1° |
| C13 | C12 | H11 | 119.8° | 119.9° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N22 | C23 | H20 | 180.0° | 179.8° |
| N22 | C21 | C20 | H5 | 180.0° | 180.0° |
| C21 | N22 | C23 | C24 | 179.9° | 179.9° |
| C21 | N22 | C23 | C28 | 0.1° | 0.4° |
| N22 | C21 | C20 | C28 | 0.2° | 0.0° |
| N22 | C21 | C20 | C19 | 179.8° | 179.8° |
| C23 | N22 | C21 | C20 | 0.1° | 0.2° |
| N22 | C23 | C24 | C28 | 179.8° | 179.5° |
| N22 | C23 | C24 | C25 | 180.0° | 179.5° |
| N22 | C23 | C28 | C20 | 0.2° | 0.4° |
| N22 | C23 | C28 | C27 | 180.0° | 179.7° |
| C23 | N22 | C21 | H5 | 179.9° | 179.7° |
| N22 | C23 | C24 | H6 | 0.0° | 0.5° |
| C21 | C20 | C28 | C23 | 0.2° | 0.2° |
| C21 | C20 | C28 | C19 | 180.0° | 179.7° |
| C21 | C20 | C28 | C27 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 86.1° | 94.7° |
| C21 | C20 | C19 | H16 | 34.2° | 25.3° |
| C21 | C20 | C19 | H17 | 153.6° | 145.4° |
| C20 | C21 | N22 | H20 | 179.9° | 180.0° |
| C23 | C24 | C25 | H6 | 180.0° | 180.0° |
| C24 | C23 | C28 | C20 | 180.0° | 180.0° |
| C24 | C23 | C28 | C27 | 0.2° | 0.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H18 | 180.0° | 180.0° |
| C24 | C23 | N22 | H20 | 0.1° | 0.2° |
| C28 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C28 | C20 | C27 | 179.7° | 180.0° |
| C23 | C28 | C20 | C19 | 179.7° | 180.0° |
| C23 | C28 | C27 | C26 | 0.0° | 0.0° |
| C28 | C23 | C24 | H6 | 179.8° | 180.0° |
| C23 | C28 | C27 | H19 | 180.0° | 180.0° |
| C28 | C23 | N22 | H20 | 179.9° | 179.8° |
| C24 | C25 | C26 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H7 | 179.8° | 180.0° |
| C28 | C20 | C19 | C18 | 93.9° | 85.0° |
| C20 | C28 | C27 | C26 | 179.8° | 180.0° |
| C28 | C20 | C21 | H5 | 179.8° | 180.0° |
| C28 | C20 | C19 | H16 | 145.8° | 155.0° |
| C28 | C20 | C19 | H17 | 26.4° | 34.9° |
| C20 | C28 | C27 | H19 | 0.2° | 0.0° |
| C19 | C20 | C28 | C27 | 0.0° | 0.0° |
| C20 | C19 | C18 | H16 | 120.3° | 120.0° |
| C20 | C19 | C18 | H17 | 120.3° | 120.0° |
| C20 | C19 | C18 | C17 | 36.0° | 180.0° |
| C19 | C20 | C21 | H5 | 0.2° | 0.3° |
| C20 | C19 | C18 | H14 | 84.9° | 60.0° |
| C20 | C19 | C18 | H15 | 156.9° | 60.0° |
| C20 | C19 | H16 | H17 | 119.0° | 120.1° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C28 | C27 | C26 | H19 | 180.0° | 180.0° |
| C28 | C27 | C26 | H7 | 179.9° | 180.0° |
| C19 | C18 | C17 | H14 | 120.9° | 119.9° |
| C19 | C18 | C17 | H15 | 120.9° | 120.0° |
| C19 | C18 | C17 | C16 | 83.4° | 180.0° |
| C19 | C18 | C17 | H3 | 37.0° | 60.0° |
| C19 | C18 | C17 | H4 | 156.2° | 60.0° |
| C19 | C18 | H14 | H15 | 117.2° | 120.0° |
| C18 | C19 | H16 | H17 | 119.0° | 119.9° |
| C18 | C17 | C16 | H3 | 120.4° | 120.0° |
| C18 | C17 | C16 | H4 | 120.5° | 120.0° |
| C18 | C17 | C16 | O15 | 126.8° | 180.0° |
| C18 | C17 | H3 | H4 | 118.7° | 119.9° |
| C18 | C17 | C16 | H12 | 6.6° | 60.0° |
| C18 | C17 | C16 | H13 | 113.1° | 60.0° |
| C17 | C18 | H14 | H15 | 117.2° | 120.1° |
| C17 | C18 | C19 | H16 | 156.3° | 59.9° |
| C17 | C18 | C19 | H17 | 84.4° | 60.0° |
| C17 | C16 | O15 | H12 | 120.1° | 120.0° |
| C17 | C16 | O15 | H13 | 120.1° | 120.0° |
| C17 | C16 | O15 | C14 | 93.9° | 175.2° |
| C16 | C17 | H3 | H4 | 118.7° | 120.0° |
| C17 | C16 | H12 | H13 | 119.6° | 120.0° |
| C16 | C17 | C18 | H14 | 155.7° | 60.1° |
| C16 | C17 | C18 | H15 | 37.5° | 60.0° |
| C25 | C26 | C27 | H7 | 180.0° | 180.0° |
| C26 | C25 | C24 | H6 | 180.0° | 180.0° |
| C25 | C26 | C27 | H19 | 179.9° | 180.0° |
| O03 | C02 | O01 | C04 | 179.7° | 180.0° |
| O03 | C02 | C04 | C14 | 18.2° | 0.0° |
| O03 | C02 | C04 | C05 | 161.0° | 179.7° |
| O03 | C02 | O01 | H21 | 0.0° | 0.0° |
| C27 | C26 | C25 | H18 | 179.9° | 180.0° |
| C16 | O15 | C14 | C04 | 148.1° | 95.5° |
| C16 | O15 | C14 | N07 | 33.6° | 84.5° |
| O15 | C16 | C17 | H3 | 112.8° | 60.0° |
| O15 | C16 | C17 | H4 | 6.3° | 60.0° |
| O15 | C16 | H12 | H13 | 119.6° | 119.9° |
| O01 | C02 | C04 | C14 | 162.1° | 180.0° |
| O01 | C02 | C04 | C05 | 18.7° | 0.3° |
| C02 | C04 | C14 | O15 | 1.2° | 0.0° |
| C02 | C04 | C14 | C05 | 179.4° | 179.7° |
| C02 | C04 | C14 | N07 | 179.9° | 180.0° |
| C02 | C04 | C05 | N06 | 179.9° | 180.0° |
| C02 | C04 | C05 | H8 | 0.0° | 0.0° |
| C04 | C02 | O01 | H21 | 179.7° | 180.0° |
| O15 | C14 | C04 | N07 | 178.7° | 180.0° |
| O15 | C14 | C04 | C05 | 179.4° | 179.8° |
| O15 | C14 | N07 | N06 | 179.2° | 179.8° |
| O15 | C14 | N07 | C08 | 1.9° | 0.1° |
| C14 | O15 | C16 | H12 | 26.3° | 64.8° |
| C14 | O15 | C16 | H13 | 146.0° | 55.2° |
| C14 | C04 | C05 | N06 | 0.6° | 0.2° |
| C04 | C14 | N07 | N06 | 0.7° | 0.2° |
| C04 | C14 | N07 | C08 | 179.6° | 179.9° |
| C14 | C04 | C05 | H8 | 179.4° | 179.8° |
| C05 | C04 | C14 | N07 | 0.8° | 0.2° |
| C04 | C05 | N06 | H8 | 180.0° | 180.0° |
| C04 | C05 | N06 | N07 | 0.1° | 0.1° |
| C14 | N07 | C08 | C09 | 92.4° | 42.1° |
| C14 | N07 | N06 | C05 | 0.3° | 0.0° |
| C14 | N07 | N06 | C08 | 179.0° | 179.8° |
| C14 | N07 | C08 | C13 | 89.0° | 138.7° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | N07 | 179.6° | 179.7° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | C13 | 1.0° | 0.5° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C09 | C10 | C11 | H10 | 179.9° | 179.8° |
| C09 | C08 | N07 | N06 | 86.4° | 138.2° |
| C09 | C08 | N07 | C13 | 178.6° | 179.2° |
| C08 | C09 | C10 | C11 | 0.6° | 0.1° |
| C09 | C08 | C13 | C12 | 0.8° | 0.8° |
| C08 | C09 | C10 | H1 | 179.4° | 179.7° |
| C09 | C08 | C13 | H2 | 179.2° | 179.7° |
| C05 | N06 | N07 | C08 | 179.3° | 179.8° |
| N06 | N07 | C08 | C13 | 92.3° | 41.0° |
| N07 | N06 | C05 | H8 | 179.8° | 179.9° |
| N07 | C08 | C13 | C12 | 179.4° | 180.0° |
| N07 | C08 | C13 | H2 | 0.6° | 0.5° |
| N07 | C08 | C09 | H9 | 0.4° | 0.3° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C09 | H9 | 179.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.5° |
| C08 | C13 | C12 | C11 | 0.3° | 0.5° |
| C08 | C13 | C12 | H2 | 180.0° | 179.5° |
| C13 | C08 | C09 | H9 | 179.1° | 179.5° |
| C08 | C13 | C12 | H11 | 179.7° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.5° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C12 | C13 | H2 | 179.7° | 180.0° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| H1 | C10 | C09 | H9 | 0.6° | 0.2° |
| H1 | C10 | C11 | H10 | 0.1° | 0.0° |
| H2 | C13 | C12 | H11 | 0.3° | 0.5° |
| H3 | C17 | C16 | H12 | 127.0° | 60.0° |
| H3 | C17 | C16 | H13 | 7.3° | 180.0° |
| H3 | C17 | C18 | H14 | 83.9° | 179.9° |
| H3 | C17 | C18 | H15 | 157.9° | 60.0° |
| H4 | C17 | C16 | H12 | 113.8° | 180.0° |
| H4 | C17 | C16 | H13 | 126.4° | 60.0° |
| H4 | C17 | C18 | H14 | 35.3° | 60.0° |
| H4 | C17 | C18 | H15 | 82.9° | 180.0° |
| H5 | C21 | N22 | H20 | 0.1° | 0.1° |
| H6 | C24 | C25 | H18 | 0.0° | 0.0° |
| H7 | C26 | C25 | H18 | 0.1° | 0.0° |
| H7 | C26 | C27 | H19 | 0.1° | 0.0° |
| H10 | C11 | C12 | H11 | 0.0° | 0.5° |
| H14 | C18 | C19 | H16 | 35.4° | 60.0° |
| H14 | C18 | C19 | H17 | 154.7° | 180.0° |
| H15 | C18 | C19 | H16 | 82.8° | 180.0° |
| H15 | C18 | C19 | H17 | 36.5° | 60.0° |
