QRX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C1 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
C1 | C7 | sing | 1.48Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
N4 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
C5 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
C7 | N8 | doub | 1.31Å | 1.33Å | Aromatic |
C7 | N11 | sing | 1.37Å | 1.33Å | Aromatic |
N8 | N9 | sing | 1.29Å | 1.24Å | Aromatic |
N9 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
C10 | N11 | sing | 1.35Å | 1.32Å | Aromatic |
C10 | C15 | sing | 1.51Å | 1.53Å | |
N11 | C12 | sing | 1.46Å | 1.47Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C15 | N16 | sing | 1.46Å | 1.47Å | |
N16 | C17 | sing | 1.40Å | 1.34Å | |
C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
C19 | C23 | sing | 1.48Å | 1.55Å | |
C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | N24 | sing | 1.35Å | 1.33Å | |
C23 | O25 | doub | 1.22Å | 1.23Å | |
N24 | C26 | sing | 1.46Å | 1.46Å | |
C26 | C27 | sing | 1.51Å | 1.53Å | |
C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
C27 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
C28 | F34 | sing | 1.35Å | 1.35Å | |
C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
C32 | F33 | sing | 1.35Å | 1.35Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C14 | H14B | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
N16 | HN16 | sing | 0.97Å | 1.00Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
N24 | HN24 | sing | 0.97Å | 1.00Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N6 | 117.5° | 118.8° |
C2 | C1 | C7 | 123.7° | 120.6° |
C1 | C2 | C3 | 119.2° | 118.3° |
C1 | C2 | H2 | 120.4° | 120.9° |
N6 | C1 | C7 | 118.8° | 120.6° |
C1 | N6 | C5 | 121.8° | 120.7° |
C1 | C7 | N8 | 125.0° | 126.5° |
C1 | C7 | N11 | 129.8° | 126.5° |
C2 | C3 | N4 | 119.9° | 119.2° |
C3 | C2 | H2 | 120.4° | 120.8° |
C2 | C3 | H3 | 120.0° | 120.4° |
C3 | N4 | C5 | 120.2° | 121.1° |
N4 | C3 | H3 | 120.1° | 120.4° |
N4 | C5 | N6 | 121.5° | 121.9° |
N4 | C5 | H5 | 119.2° | 119.1° |
N6 | C5 | H5 | 119.3° | 119.0° |
N8 | C7 | N11 | 105.2° | 107.0° |
C7 | N8 | N9 | 110.3° | 109.5° |
C7 | N11 | C10 | 108.5° | 105.9° |
C7 | N11 | C12 | 127.3° | 127.1° |
N8 | N9 | C10 | 109.8° | 110.0° |
N9 | C10 | N11 | 106.1° | 107.6° |
N9 | C10 | C15 | 127.4° | 126.2° |
N11 | C10 | C15 | 126.5° | 126.2° |
C10 | N11 | C12 | 124.2° | 127.0° |
C10 | C15 | N16 | 111.3° | 109.5° |
C10 | C15 | H15 | 108.9° | 109.4° |
C10 | C15 | H15A | 108.8° | 109.4° |
N11 | C12 | C13 | 108.8° | 109.5° |
N11 | C12 | H12 | 109.7° | 109.5° |
N11 | C12 | H12A | 109.7° | 109.5° |
C12 | C13 | C14 | 111.4° | 109.5° |
C13 | C12 | H12 | 109.7° | 109.5° |
C13 | C12 | H12A | 109.7° | 109.4° |
C12 | C13 | H13 | 108.8° | 109.5° |
C12 | C13 | H13A | 108.8° | 109.5° |
C14 | C13 | H13 | 108.8° | 109.5° |
C14 | C13 | H13A | 108.8° | 109.5° |
C13 | C14 | H14 | 109.5° | 109.4° |
C13 | C14 | H14A | 109.5° | 109.5° |
C13 | C14 | H14B | 109.5° | 109.5° |
C15 | N16 | C17 | 123.5° | 120.0° |
N16 | C15 | H15 | 108.9° | 109.5° |
N16 | C15 | H15A | 108.9° | 109.5° |
C15 | N16 | HN16 | 105.0° | 120.0° |
N16 | C17 | C18 | 117.6° | 120.0° |
N16 | C17 | C22 | 123.2° | 120.0° |
C17 | N16 | HN16 | 105.0° | 120.0° |
C18 | C17 | C22 | 119.2° | 120.0° |
C17 | C18 | C19 | 121.5° | 119.7° |
C17 | C18 | H18 | 119.2° | 120.1° |
C17 | C22 | C21 | 120.1° | 120.3° |
C17 | C22 | H22 | 120.0° | 119.9° |
C18 | C19 | C20 | 118.9° | 119.8° |
C18 | C19 | C23 | 119.1° | 120.1° |
C19 | C18 | H18 | 119.2° | 120.2° |
C20 | C19 | C23 | 121.9° | 120.1° |
C19 | C20 | C21 | 120.1° | 120.0° |
C19 | C20 | H20 | 119.9° | 120.0° |
C19 | C23 | N24 | 114.6° | 120.0° |
C19 | C23 | O25 | 121.6° | 120.0° |
C20 | C21 | C22 | 120.1° | 120.2° |
C21 | C20 | H20 | 120.0° | 120.0° |
C20 | C21 | H21 | 120.0° | 119.9° |
C22 | C21 | H21 | 119.9° | 119.9° |
C21 | C22 | H22 | 119.9° | 119.9° |
N24 | C23 | O25 | 123.7° | 120.0° |
C23 | N24 | C26 | 123.9° | 120.0° |
C23 | N24 | HN24 | 118.0° | 120.0° |
N24 | C26 | C27 | 107.7° | 109.4° |
C26 | N24 | HN24 | 118.1° | 120.0° |
N24 | C26 | H26 | 110.1° | 109.5° |
N24 | C26 | H26A | 110.1° | 109.5° |
C26 | C27 | C28 | 120.2° | 120.0° |
C26 | C27 | C32 | 122.3° | 120.0° |
C27 | C26 | H26 | 110.1° | 109.5° |
C27 | C26 | H26A | 110.1° | 109.4° |
C28 | C27 | C32 | 117.5° | 120.0° |
C27 | C28 | C29 | 121.7° | 120.0° |
C27 | C28 | F34 | 119.0° | 120.0° |
C27 | C32 | C31 | 121.2° | 120.0° |
C27 | C32 | F33 | 119.9° | 120.0° |
C29 | C28 | F34 | 119.3° | 120.0° |
C28 | C29 | C30 | 120.2° | 120.0° |
C28 | C29 | H29 | 120.0° | 120.0° |
C29 | C30 | C31 | 119.1° | 120.1° |
C30 | C29 | H29 | 119.9° | 120.0° |
C29 | C30 | H30 | 120.5° | 120.0° |
C30 | C31 | C32 | 120.3° | 120.0° |
C31 | C30 | H30 | 120.4° | 120.0° |
C30 | C31 | H31 | 119.8° | 120.0° |
C31 | C32 | F33 | 118.9° | 120.0° |
C32 | C31 | H31 | 119.8° | 120.0° |
H12 | C12 | H12A | 109.2° | 109.5° |
H13 | C13 | H13A | 110.1° | 109.4° |
H14 | C14 | H14A | 109.5° | 109.4° |
H14 | C14 | H14B | 109.4° | 109.5° |
H14A | C14 | H14B | 109.5° | 109.5° |
H15 | C15 | H15A | 110.1° | 109.4° |
H26 | C26 | H26A | 108.9° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N6 | C7 | 179.4° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | N4 | 0.9° | 0.1° |
C2 | C1 | N6 | C5 | 0.8° | 0.0° |
C2 | C1 | C7 | N8 | 151.4° | 0.0° |
C2 | C1 | C7 | N11 | 30.3° | 179.7° |
C1 | C2 | C3 | H3 | 179.0° | 180.0° |
N6 | C1 | C2 | C3 | 0.0° | 0.0° |
C1 | N6 | C5 | N4 | 0.6° | 0.0° |
N6 | C1 | C7 | N8 | 29.2° | 179.7° |
N6 | C1 | C7 | N11 | 149.1° | 0.5° |
N6 | C1 | C2 | H2 | 180.0° | 179.9° |
C1 | N6 | C5 | H5 | 179.3° | 180.0° |
C7 | C1 | C2 | C3 | 179.4° | 179.8° |
C7 | C1 | N6 | C5 | 179.8° | 179.7° |
C1 | C7 | N8 | N11 | 178.7° | 179.8° |
C1 | C7 | N8 | N9 | 179.0° | 180.0° |
C1 | C7 | N11 | C10 | 179.0° | 179.9° |
C1 | C7 | N11 | C12 | 1.7° | 0.0° |
C7 | C1 | C2 | H2 | 0.6° | 0.3° |
C2 | C3 | N4 | H3 | 180.0° | 179.9° |
C2 | C3 | N4 | C5 | 1.1° | 0.1° |
C3 | N4 | C5 | N6 | 0.4° | 0.0° |
N4 | C3 | C2 | H2 | 179.0° | 180.0° |
C3 | N4 | C5 | H5 | 179.6° | 180.0° |
N4 | C5 | N6 | H5 | 180.0° | 180.0° |
C5 | N4 | C3 | H3 | 178.8° | 180.0° |
C7 | N8 | N9 | C10 | 0.1° | 0.1° |
N8 | C7 | N11 | C10 | 0.4° | 0.3° |
N8 | C7 | N11 | C12 | 179.7° | 179.8° |
N11 | C7 | N8 | N9 | 0.3° | 0.2° |
C7 | N11 | C10 | N9 | 0.3° | 0.4° |
C7 | N11 | C10 | C12 | 179.3° | 179.9° |
C7 | N11 | C10 | C15 | 179.6° | 179.9° |
C7 | N11 | C12 | C13 | 74.5° | 90.0° |
C7 | N11 | C12 | H12 | 45.5° | 149.9° |
C7 | N11 | C12 | H12A | 165.5° | 30.0° |
N8 | N9 | C10 | N11 | 0.1° | 0.3° |
N8 | N9 | C10 | C15 | 179.8° | 180.0° |
N9 | C10 | N11 | C15 | 179.9° | 179.7° |
N9 | C10 | N11 | C12 | 179.6° | 179.7° |
N9 | C10 | C15 | N16 | 13.9° | 89.9° |
N9 | C10 | C15 | H15 | 133.9° | 150.0° |
N9 | C10 | C15 | H15A | 106.1° | 30.1° |
C10 | N11 | C12 | C13 | 104.7° | 89.8° |
N11 | C10 | C15 | N16 | 165.9° | 89.7° |
C10 | N11 | C12 | H12 | 135.3° | 30.2° |
C10 | N11 | C12 | H12A | 15.3° | 150.2° |
N11 | C10 | C15 | H15 | 45.9° | 30.4° |
N11 | C10 | C15 | H15A | 74.1° | 150.3° |
C15 | C10 | N11 | C12 | 0.2° | 0.0° |
C10 | C15 | N16 | H15 | 120.0° | 120.0° |
C10 | C15 | N16 | H15A | 120.0° | 120.0° |
C10 | C15 | N16 | C17 | 73.3° | 180.0° |
C10 | C15 | H15 | H15A | 119.2° | 119.9° |
C10 | C15 | N16 | HN16 | 166.8° | 0.0° |
N11 | C12 | C13 | H12 | 120.0° | 120.0° |
N11 | C12 | C13 | H12A | 120.0° | 120.0° |
N11 | C12 | C13 | C14 | 148.1° | 180.0° |
N11 | C12 | H12 | H12A | 120.3° | 120.0° |
N11 | C12 | C13 | H13 | 91.9° | 59.9° |
N11 | C12 | C13 | H13A | 28.1° | 60.0° |
C12 | C13 | C14 | H13 | 120.0° | 120.0° |
C12 | C13 | C14 | H13A | 120.0° | 120.0° |
C13 | C12 | H12 | H12A | 120.3° | 120.0° |
C12 | C13 | H13 | H13A | 119.2° | 119.9° |
C12 | C13 | C14 | H14 | 180.0° | 60.1° |
C12 | C13 | C14 | H14A | 60.0° | 180.0° |
C12 | C13 | C14 | H14B | 60.0° | 60.0° |
C14 | C13 | C12 | H12 | 28.1° | 60.0° |
C14 | C13 | C12 | H12A | 91.9° | 60.0° |
C14 | C13 | H13 | H13A | 119.2° | 120.0° |
C13 | C14 | H14 | H14A | 120.0° | 120.0° |
C13 | C14 | H14 | H14B | 120.0° | 120.1° |
C13 | C14 | H14A | H14B | 120.0° | 120.1° |
C15 | N16 | C17 | HN16 | 120.0° | 180.0° |
C15 | N16 | C17 | C18 | 173.8° | 180.0° |
C15 | N16 | C17 | C22 | 5.9° | 0.2° |
N16 | C15 | H15 | H15A | 119.3° | 120.0° |
N16 | C17 | C18 | C22 | 179.7° | 179.8° |
N16 | C17 | C18 | C19 | 179.8° | 180.0° |
N16 | C17 | C22 | C21 | 179.9° | 179.7° |
C17 | N16 | C15 | H15 | 46.7° | 60.0° |
C17 | N16 | C15 | H15A | 166.8° | 60.0° |
N16 | C17 | C18 | H18 | 0.3° | 0.0° |
N16 | C17 | C22 | H22 | 0.0° | 0.1° |
C17 | C18 | C19 | H18 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.5° | 0.0° |
C17 | C18 | C19 | C23 | 179.6° | 179.9° |
C18 | C17 | C22 | C21 | 0.4° | 0.5° |
C18 | C17 | N16 | HN16 | 53.8° | 0.0° |
C18 | C17 | C22 | H22 | 179.6° | 179.7° |
C22 | C17 | C18 | C19 | 0.5° | 0.3° |
C17 | C22 | C21 | C20 | 0.2° | 0.6° |
C17 | C22 | C21 | H22 | 180.0° | 179.8° |
C22 | C17 | N16 | HN16 | 125.9° | 179.8° |
C22 | C17 | C18 | H18 | 179.4° | 179.8° |
C17 | C22 | C21 | H21 | 179.8° | 179.7° |
C18 | C19 | C20 | C23 | 179.1° | 180.0° |
C18 | C19 | C20 | C21 | 0.2° | 0.1° |
C18 | C19 | C23 | N24 | 22.0° | 180.0° |
C18 | C19 | C23 | O25 | 155.8° | 0.1° |
C18 | C19 | C20 | H20 | 179.7° | 180.0° |
C19 | C20 | C21 | H20 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 0.1° | 0.3° |
C20 | C19 | C23 | N24 | 158.9° | 0.0° |
C20 | C19 | C23 | O25 | 23.2° | 180.0° |
C20 | C19 | C18 | H18 | 179.5° | 180.0° |
C19 | C20 | C21 | H21 | 179.9° | 179.9° |
C23 | C19 | C20 | C21 | 179.3° | 179.9° |
C19 | C23 | N24 | O25 | 177.8° | 179.9° |
C19 | C23 | N24 | C26 | 178.3° | 180.0° |
C23 | C19 | C18 | H18 | 0.4° | 0.0° |
C23 | C19 | C20 | H20 | 0.7° | 0.0° |
C19 | C23 | N24 | HN24 | 1.7° | 0.0° |
C20 | C21 | C22 | H21 | 180.0° | 179.7° |
C20 | C21 | C22 | H22 | 179.8° | 179.7° |
C22 | C21 | C20 | H20 | 179.9° | 179.8° |
C23 | N24 | C26 | HN24 | 180.0° | 179.9° |
C23 | N24 | C26 | C27 | 146.8° | 180.0° |
C23 | N24 | C26 | H26 | 93.2° | 60.1° |
C23 | N24 | C26 | H26A | 26.8° | 60.0° |
O25 | C23 | N24 | C26 | 0.4° | 0.0° |
O25 | C23 | N24 | HN24 | 179.6° | 179.9° |
N24 | C26 | C27 | H26 | 120.0° | 120.0° |
N24 | C26 | C27 | H26A | 120.0° | 120.0° |
N24 | C26 | C27 | C28 | 96.8° | 90.0° |
N24 | C26 | C27 | C32 | 82.6° | 90.3° |
N24 | C26 | H26 | H26A | 120.7° | 120.1° |
C26 | C27 | C28 | C32 | 179.4° | 179.7° |
C26 | C27 | C28 | C29 | 180.0° | 180.0° |
C26 | C27 | C28 | F34 | 0.7° | 0.0° |
C26 | C27 | C32 | C31 | 179.9° | 179.7° |
C26 | C27 | C32 | F33 | 0.2° | 0.1° |
C27 | C26 | N24 | HN24 | 33.2° | 0.0° |
C27 | C26 | H26 | H26A | 120.7° | 120.0° |
C27 | C28 | C29 | F34 | 179.4° | 180.0° |
C27 | C28 | C29 | C30 | 0.4° | 0.0° |
C28 | C27 | C32 | C31 | 0.5° | 0.5° |
C28 | C27 | C32 | F33 | 179.7° | 179.7° |
C28 | C27 | C26 | H26 | 23.2° | 30.0° |
C28 | C27 | C26 | H26A | 143.2° | 150.0° |
C27 | C28 | C29 | H29 | 179.6° | 180.0° |
C32 | C27 | C28 | C29 | 0.5° | 0.2° |
C32 | C27 | C28 | F34 | 179.9° | 179.8° |
C27 | C32 | C31 | C30 | 0.4° | 0.6° |
C27 | C32 | C31 | F33 | 179.8° | 179.8° |
C32 | C27 | C26 | H26 | 157.4° | 149.8° |
C32 | C27 | C26 | H26A | 37.4° | 29.8° |
C27 | C32 | C31 | H31 | 179.7° | 179.7° |
C28 | C29 | C30 | H29 | 180.0° | 180.0° |
C28 | C29 | C30 | C31 | 0.3° | 0.0° |
C28 | C29 | C30 | H30 | 179.7° | 180.0° |
F34 | C28 | C29 | C30 | 179.8° | 180.0° |
F34 | C28 | C29 | H29 | 0.2° | 0.0° |
C29 | C30 | C31 | H30 | 180.0° | 180.0° |
C29 | C30 | C31 | C32 | 0.2° | 0.3° |
C29 | C30 | C31 | H31 | 179.8° | 180.0° |
C30 | C31 | C32 | H31 | 180.0° | 179.7° |
C30 | C31 | C32 | F33 | 179.8° | 179.6° |
C31 | C30 | C29 | H29 | 179.7° | 179.9° |
C32 | C31 | C30 | H30 | 179.8° | 179.7° |
F33 | C32 | C31 | H31 | 0.2° | 0.0° |
H2 | C2 | C3 | H3 | 1.0° | 0.1° |
H12 | C12 | C13 | H13 | 148.1° | 179.9° |
H12 | C12 | C13 | H13A | 91.9° | 60.0° |
H12A | C12 | C13 | H13 | 28.0° | 60.1° |
H12A | C12 | C13 | H13A | 148.0° | 180.0° |
H13 | C13 | C14 | H14 | 60.0° | 60.0° |
H13 | C13 | C14 | H14A | 180.0° | 59.9° |
H13 | C13 | C14 | H14B | 60.0° | 180.0° |
H13A | C13 | C14 | H14 | 60.0° | 179.9° |
H13A | C13 | C14 | H14A | 60.0° | 60.0° |
H13A | C13 | C14 | H14B | 180.0° | 60.0° |
H14 | C14 | H14A | H14B | 119.9° | 120.0° |
H15 | C15 | N16 | HN16 | 73.2° | 120.0° |
H15A | C15 | N16 | HN16 | 46.8° | 120.0° |
H20 | C20 | C21 | H21 | 0.1° | 0.0° |
H21 | C21 | C22 | H22 | 0.2° | 0.1° |
HN24 | N24 | C26 | H26 | 86.8° | 120.0° |
HN24 | N24 | C26 | H26A | 153.2° | 119.9° |
H29 | C29 | C30 | H30 | 0.3° | 0.1° |
H30 | C30 | C31 | H31 | 0.2° | 0.0° |