8QV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C34 | C33 | sing | 1.47Å | 1.46Å | |
C33 | C32 | trip | 1.17Å | 1.24Å | |
C32 | C22 | sing | 1.43Å | 1.42Å | |
C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
C23 | N24 | sing | 1.32Å | 1.32Å | Aromatic |
C21 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
N24 | C25 | doub | 1.32Å | 1.34Å | Aromatic |
C8 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C1 | sing | 1.48Å | 1.41Å | |
N20 | C18 | sing | 1.37Å | 1.34Å | |
C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | N19 | doub | 1.30Å | 1.35Å | |
C18 | O17 | sing | 1.35Å | 1.37Å | |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
N19 | C7 | sing | 1.47Å | 1.47Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
O17 | C16 | sing | 1.44Å | 1.45Å | |
C5 | C7 | sing | 1.50Å | 1.54Å | |
C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
C7 | C16 | sing | 1.54Å | 1.54Å | |
C7 | C14 | sing | 1.50Å | 1.55Å | |
C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | O9 | sing | 1.35Å | 1.37Å | |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
O9 | C10 | sing | 1.35Å | 1.36Å | |
C15 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
C31 | C30 | sing | 1.53Å | 1.40Å | |
C31 | C26 | sing | 1.50Å | 1.41Å | |
C13 | C26 | sing | 1.48Å | 1.41Å | |
C13 | N12 | doub | 1.33Å | 1.36Å | Aromatic |
C11 | N12 | sing | 1.32Å | 1.32Å | Aromatic |
C30 | O29 | sing | 1.43Å | 1.45Å | |
C26 | C27 | doub | 1.32Å | 1.54Å | |
C27 | C28 | sing | 1.50Å | 1.53Å | |
O29 | C28 | sing | 1.43Å | 1.46Å | |
C27 | H1 | sing | 1.08Å | 1.08Å | |
C28 | H2 | sing | 1.09Å | 1.10Å | |
C30 | H3 | sing | 1.09Å | 1.10Å | |
C30 | H4 | sing | 1.09Å | 1.10Å | |
C31 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.09Å | 1.10Å | |
N20 | H10 | sing | 0.97Å | 1.00Å | |
N20 | H11 | sing | 0.97Å | 1.00Å | |
C6 | H12 | sing | 1.08Å | 1.08Å | |
C3 | H13 | sing | 1.08Å | 1.08Å | |
C2 | H14 | sing | 1.08Å | 1.08Å | |
C21 | H15 | sing | 1.08Å | 1.08Å | |
C25 | H16 | sing | 1.08Å | 1.08Å | |
C23 | H17 | sing | 1.08Å | 1.08Å | |
C34 | H18 | sing | 1.09Å | 1.10Å | |
C34 | H19 | sing | 1.09Å | 1.10Å | |
C34 | H20 | sing | 1.09Å | 1.10Å | |
C28 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C34 | C33 | C32 | 179.0° | 179.9° |
C33 | C34 | H18 | 109.5° | 109.5° |
C33 | C34 | H19 | 109.5° | 109.4° |
C33 | C34 | H20 | 109.5° | 109.4° |
C33 | C32 | C22 | 179.7° | 179.9° |
C32 | C22 | C23 | 119.1° | 120.5° |
C32 | C22 | C21 | 121.2° | 120.5° |
C23 | C22 | C21 | 119.6° | 119.0° |
C22 | C23 | N24 | 120.1° | 120.8° |
C22 | C23 | H17 | 119.9° | 119.5° |
C22 | C21 | C8 | 118.7° | 118.2° |
C22 | C21 | H15 | 120.6° | 121.0° |
C23 | N24 | C25 | 121.9° | 122.0° |
N24 | C23 | H17 | 119.9° | 119.6° |
C21 | C8 | C25 | 118.2° | 119.1° |
C21 | C8 | C1 | 120.8° | 120.5° |
C8 | C21 | H15 | 120.6° | 120.9° |
N24 | C25 | C8 | 121.3° | 120.9° |
N24 | C25 | H16 | 119.3° | 119.5° |
C25 | C8 | C1 | 120.9° | 120.5° |
C8 | C25 | H16 | 119.3° | 119.6° |
C8 | C1 | C6 | 119.5° | 120.1° |
C8 | C1 | C2 | 121.0° | 120.1° |
N20 | C18 | N19 | 125.8° | 123.1° |
N20 | C18 | O17 | 120.8° | 123.1° |
C18 | N20 | H10 | 120.0° | 120.0° |
C18 | N20 | H11 | 120.0° | 120.0° |
C6 | C1 | C2 | 119.6° | 119.8° |
C1 | C6 | C5 | 121.3° | 120.2° |
C1 | C6 | H12 | 119.4° | 119.9° |
C1 | C2 | C3 | 119.8° | 119.9° |
C1 | C2 | H14 | 120.1° | 120.1° |
N19 | C18 | O17 | 113.2° | 113.8° |
C18 | N19 | C7 | 109.7° | 108.2° |
C18 | O17 | C16 | 108.2° | 107.8° |
C6 | C5 | C7 | 119.8° | 119.6° |
C6 | C5 | C4 | 119.0° | 119.9° |
C5 | C6 | H12 | 119.4° | 119.9° |
N19 | C7 | C5 | 113.7° | 110.8° |
N19 | C7 | C16 | 103.2° | 102.6° |
N19 | C7 | C14 | 106.4° | 111.0° |
C2 | C3 | C4 | 120.8° | 120.4° |
C2 | C3 | H13 | 119.6° | 119.8° |
C3 | C2 | H14 | 120.1° | 120.0° |
O17 | C16 | C7 | 105.6° | 101.2° |
O17 | C16 | H8 | 110.4° | 111.0° |
O17 | C16 | H9 | 110.4° | 111.1° |
C7 | C5 | C4 | 121.2° | 120.4° |
C5 | C7 | C16 | 108.7° | 110.2° |
C5 | C7 | C14 | 110.8° | 111.5° |
C5 | C4 | C3 | 119.6° | 119.9° |
C5 | C4 | O9 | 122.8° | 120.9° |
C16 | C7 | C14 | 113.8° | 110.4° |
C7 | C16 | H8 | 110.5° | 111.1° |
C7 | C16 | H9 | 110.5° | 111.1° |
C7 | C14 | C15 | 121.5° | 120.6° |
C7 | C14 | C10 | 121.6° | 120.6° |
C3 | C4 | O9 | 117.6° | 119.2° |
C4 | C3 | H13 | 119.6° | 119.8° |
C4 | O9 | C10 | 121.5° | 120.5° |
C15 | C14 | C10 | 116.9° | 118.7° |
C14 | C15 | C13 | 120.8° | 119.0° |
C14 | C15 | H6 | 119.6° | 120.5° |
C14 | C10 | O9 | 122.2° | 120.9° |
C14 | C10 | C11 | 120.3° | 119.1° |
O9 | C10 | C11 | 117.5° | 120.0° |
C15 | C13 | C26 | 121.5° | 119.7° |
C15 | C13 | N12 | 119.5° | 120.5° |
C13 | C15 | H6 | 119.6° | 120.5° |
C10 | C11 | N12 | 120.6° | 120.8° |
C10 | C11 | H7 | 119.7° | 119.6° |
C30 | C31 | C26 | 119.3° | 109.6° |
C31 | C30 | O29 | 118.3° | 108.4° |
C31 | C30 | H3 | 107.2° | 109.7° |
C31 | C30 | H4 | 107.2° | 109.8° |
C30 | C31 | H5 | 106.9° | 109.4° |
C30 | C31 | H22 | 107.0° | 109.5° |
C31 | C26 | C13 | 120.3° | 118.8° |
C31 | C26 | C27 | 118.4° | 122.3° |
C26 | C31 | H5 | 107.0° | 109.5° |
C26 | C31 | H22 | 106.9° | 109.3° |
C26 | C13 | N12 | 119.1° | 119.8° |
C13 | C26 | C27 | 121.3° | 118.8° |
C13 | N12 | C11 | 121.9° | 121.7° |
N12 | C11 | H7 | 119.7° | 119.6° |
C30 | O29 | C28 | 110.9° | 113.1° |
O29 | C30 | H3 | 107.2° | 109.7° |
O29 | C30 | H4 | 107.2° | 109.7° |
C26 | C27 | C28 | 115.1° | 122.6° |
C26 | C27 | H1 | 122.4° | 118.7° |
C27 | C28 | O29 | 118.3° | 110.1° |
C28 | C27 | H1 | 122.4° | 118.7° |
C27 | C28 | H2 | 107.2° | 109.4° |
C27 | C28 | H21 | 107.2° | 109.4° |
O29 | C28 | H2 | 107.2° | 109.4° |
O29 | C28 | H21 | 107.2° | 109.3° |
H2 | C28 | H21 | 109.4° | 109.3° |
H3 | C30 | H4 | 109.4° | 109.6° |
H5 | C31 | H22 | 109.5° | 109.4° |
H8 | C16 | H9 | 109.5° | 110.9° |
H10 | N20 | H11 | 120.0° | 120.0° |
H18 | C34 | H19 | 109.4° | 109.5° |
H18 | C34 | H20 | 109.5° | 109.5° |
H19 | C34 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C34 | C33 | C32 | C22 | 170.9° | 177.6° |
C33 | C34 | H18 | H19 | 120.0° | 120.0° |
C33 | C34 | H18 | H20 | 120.0° | 120.0° |
C33 | C34 | H19 | H20 | 120.0° | 119.9° |
C33 | C32 | C22 | C23 | 163.8° | 23.3° |
C33 | C32 | C22 | C21 | 16.9° | 157.4° |
C32 | C33 | C34 | H18 | 180.0° | 20.8° |
C32 | C33 | C34 | H19 | 60.0° | 140.9° |
C32 | C33 | C34 | H20 | 60.0° | 99.2° |
C32 | C22 | C23 | C21 | 179.3° | 179.3° |
C32 | C22 | C23 | N24 | 179.9° | 180.0° |
C32 | C22 | C21 | C8 | 180.0° | 179.7° |
C32 | C22 | C21 | H15 | 0.0° | 0.2° |
C32 | C22 | C23 | H17 | 0.1° | 0.6° |
C22 | C23 | N24 | H17 | 180.0° | 179.4° |
C23 | C22 | C21 | C8 | 0.7° | 0.4° |
C22 | C23 | N24 | C25 | 0.5° | 0.5° |
C23 | C22 | C21 | H15 | 179.3° | 179.5° |
C21 | C22 | C23 | N24 | 0.7° | 0.7° |
C22 | C21 | C8 | H15 | 180.0° | 179.9° |
C22 | C21 | C8 | C25 | 0.5° | 0.0° |
C22 | C21 | C8 | C1 | 179.0° | 179.8° |
C21 | C22 | C23 | H17 | 179.3° | 179.9° |
C23 | N24 | C25 | C8 | 1.8° | 0.0° |
C23 | N24 | C25 | H16 | 178.2° | 180.0° |
C21 | C8 | C25 | N24 | 1.8° | 0.2° |
C21 | C8 | C25 | C1 | 178.4° | 179.7° |
C21 | C8 | C1 | C6 | 41.2° | 179.7° |
C21 | C8 | C1 | C2 | 139.1° | 0.3° |
C21 | C8 | C25 | H16 | 178.2° | 179.7° |
N24 | C25 | C8 | H16 | 180.0° | 180.0° |
N24 | C25 | C8 | C1 | 179.8° | 180.0° |
C25 | N24 | C23 | H17 | 179.5° | 179.9° |
C25 | C8 | C1 | C6 | 137.2° | 0.0° |
C25 | C8 | C1 | C2 | 42.5° | 180.0° |
C25 | C8 | C21 | H15 | 179.5° | 180.0° |
C8 | C1 | C6 | C2 | 179.7° | 180.0° |
C8 | C1 | C6 | C5 | 179.8° | 180.0° |
C8 | C1 | C2 | C3 | 179.8° | 179.8° |
C8 | C1 | C6 | H12 | 0.2° | 0.1° |
C8 | C1 | C2 | H14 | 0.3° | 0.1° |
C1 | C8 | C21 | H15 | 1.0° | 0.3° |
C1 | C8 | C25 | H16 | 0.2° | 0.0° |
N20 | C18 | N19 | O17 | 176.0° | 179.9° |
N20 | C18 | N19 | C7 | 173.9° | 179.5° |
N20 | C18 | O17 | C16 | 173.6° | 163.1° |
C18 | N20 | H10 | H11 | 180.0° | 179.9° |
C1 | C6 | C5 | H12 | 180.0° | 179.9° |
C6 | C1 | C2 | C3 | 0.1° | 0.2° |
C1 | C6 | C5 | C7 | 179.6° | 179.9° |
C1 | C6 | C5 | C4 | 0.5° | 0.2° |
C6 | C1 | C2 | H14 | 179.9° | 179.9° |
C2 | C1 | C6 | C5 | 0.5° | 0.0° |
C1 | C2 | C3 | H14 | 180.0° | 179.7° |
C1 | C2 | C3 | C4 | 0.2° | 0.3° |
C2 | C1 | C6 | H12 | 179.5° | 179.9° |
C1 | C2 | C3 | H13 | 179.8° | 179.9° |
N19 | C18 | O17 | C16 | 2.6° | 16.9° |
C18 | N19 | C7 | C5 | 118.3° | 132.4° |
C18 | N19 | C7 | C16 | 0.7° | 14.7° |
C18 | N19 | C7 | C14 | 119.4° | 103.2° |
N19 | C18 | N20 | H10 | 0.0° | 0.0° |
N19 | C18 | N20 | H11 | 180.0° | 180.0° |
O17 | C18 | N19 | C7 | 2.1° | 0.4° |
C18 | O17 | C16 | C7 | 1.9° | 24.2° |
C18 | O17 | C16 | H8 | 117.5° | 93.8° |
C18 | O17 | C16 | H9 | 121.3° | 142.3° |
O17 | C18 | N20 | H10 | 175.7° | 179.9° |
O17 | C18 | N20 | H11 | 4.3° | 0.1° |
C6 | C5 | C7 | N19 | 59.7° | 72.6° |
C6 | C5 | C7 | C4 | 179.1° | 179.7° |
C6 | C5 | C7 | C16 | 54.7° | 40.2° |
C6 | C5 | C7 | C14 | 179.5° | 163.3° |
C6 | C5 | C4 | C3 | 0.2° | 0.2° |
C6 | C5 | C4 | O9 | 179.7° | 179.8° |
N19 | C7 | C16 | O17 | 0.7° | 23.0° |
N19 | C7 | C5 | C16 | 114.4° | 112.9° |
N19 | C7 | C5 | C14 | 119.8° | 124.1° |
N19 | C7 | C5 | C4 | 121.3° | 107.7° |
N19 | C7 | C16 | C14 | 114.9° | 118.3° |
N19 | C7 | C14 | C15 | 54.3° | 72.7° |
N19 | C7 | C14 | C10 | 124.0° | 107.5° |
N19 | C7 | C16 | H8 | 118.6° | 95.0° |
N19 | C7 | C16 | H9 | 120.1° | 141.0° |
C2 | C3 | C4 | C5 | 0.2° | 0.1° |
C2 | C3 | C4 | H13 | 180.0° | 179.9° |
C2 | C3 | C4 | O9 | 179.3° | 179.6° |
O17 | C16 | C7 | C5 | 120.3° | 141.0° |
O17 | C16 | C7 | H8 | 119.4° | 117.9° |
O17 | C16 | C7 | H9 | 119.4° | 118.1° |
O17 | C16 | C7 | C14 | 115.6° | 95.4° |
O17 | C16 | H8 | H9 | 121.8° | 124.1° |
C5 | C7 | C16 | C14 | 124.0° | 123.6° |
C7 | C5 | C4 | C3 | 179.3° | 179.9° |
C7 | C5 | C4 | O9 | 1.3° | 0.5° |
C5 | C7 | C14 | C15 | 178.4° | 163.3° |
C5 | C7 | C14 | C10 | 0.1° | 16.5° |
C5 | C7 | C16 | H8 | 120.3° | 23.0° |
C5 | C7 | C16 | H9 | 1.0° | 101.0° |
C7 | C5 | C6 | H12 | 0.4° | 0.2° |
C4 | C5 | C7 | C16 | 124.3° | 139.4° |
C4 | C5 | C7 | C14 | 1.5° | 16.4° |
C5 | C4 | C3 | O9 | 179.5° | 179.6° |
C5 | C4 | O9 | C10 | 0.7° | 19.6° |
C4 | C5 | C6 | H12 | 179.5° | 179.9° |
C5 | C4 | C3 | H13 | 179.8° | 179.9° |
C16 | C7 | C14 | C15 | 58.7° | 40.4° |
C16 | C7 | C14 | C10 | 123.0° | 139.5° |
C7 | C16 | H8 | H9 | 121.8° | 124.1° |
C7 | C14 | C15 | C10 | 178.4° | 179.9° |
C7 | C14 | C10 | O9 | 2.1° | 0.3° |
C7 | C14 | C15 | C13 | 179.4° | 179.8° |
C7 | C14 | C10 | C11 | 179.1° | 179.9° |
C7 | C14 | C15 | H6 | 0.6° | 0.1° |
C14 | C7 | C16 | H8 | 3.7° | 146.7° |
C14 | C7 | C16 | H9 | 125.0° | 22.7° |
C3 | C4 | O9 | C10 | 178.7° | 160.7° |
C4 | C3 | C2 | H14 | 179.7° | 180.0° |
C4 | O9 | C10 | C14 | 2.5° | 19.5° |
C4 | O9 | C10 | C11 | 178.7° | 160.8° |
O9 | C4 | C3 | H13 | 0.7° | 0.3° |
C15 | C14 | C10 | O9 | 179.6° | 179.9° |
C14 | C15 | C13 | H6 | 180.0° | 179.9° |
C15 | C14 | C10 | C11 | 0.8° | 0.2° |
C14 | C15 | C13 | C26 | 179.7° | 180.0° |
C14 | C15 | C13 | N12 | 1.6° | 0.3° |
C14 | C10 | O9 | C11 | 178.8° | 179.7° |
C10 | C14 | C15 | C13 | 1.0° | 0.1° |
C14 | C10 | C11 | N12 | 1.1° | 0.2° |
C10 | C14 | C15 | H6 | 179.0° | 180.0° |
C14 | C10 | C11 | H7 | 178.9° | 179.8° |
O9 | C10 | C11 | N12 | 180.0° | 179.9° |
O9 | C10 | C11 | H7 | 0.0° | 0.1° |
C15 | C13 | C26 | C31 | 7.5° | 179.7° |
C15 | C13 | C26 | N12 | 178.7° | 179.7° |
C15 | C13 | N12 | C11 | 1.9° | 0.2° |
C15 | C13 | C26 | C27 | 172.7° | 0.1° |
C10 | C11 | N12 | C13 | 1.7° | 0.0° |
C10 | C11 | N12 | H7 | 180.0° | 180.0° |
C30 | C31 | C26 | H5 | 121.4° | 120.1° |
C30 | C31 | C26 | H22 | 121.4° | 120.0° |
C30 | C31 | C26 | C13 | 178.4° | 163.3° |
C31 | C30 | O29 | H3 | 121.3° | 119.7° |
C31 | C30 | O29 | H4 | 121.3° | 119.9° |
C30 | C31 | C26 | C27 | 1.4° | 16.3° |
C31 | C30 | O29 | C28 | 53.3° | 68.7° |
C31 | C30 | H3 | H4 | 116.0° | 120.6° |
C30 | C31 | H5 | H22 | 115.6° | 119.9° |
C31 | C26 | C13 | C27 | 179.8° | 179.6° |
C31 | C26 | C13 | N12 | 171.2° | 0.1° |
C26 | C31 | C30 | O29 | 37.0° | 48.0° |
C31 | C26 | C27 | C28 | 14.1° | 0.1° |
C31 | C26 | C27 | H1 | 165.9° | 179.8° |
C26 | C31 | C30 | H3 | 84.3° | 71.8° |
C26 | C31 | C30 | H4 | 158.3° | 167.7° |
C26 | C31 | H5 | H22 | 115.5° | 119.8° |
C26 | C13 | N12 | C11 | 179.3° | 179.9° |
C13 | C26 | C27 | C28 | 166.0° | 179.7° |
C13 | C26 | C27 | H1 | 13.9° | 0.6° |
C13 | C26 | C31 | H5 | 60.2° | 43.2° |
C26 | C13 | C15 | H6 | 0.3° | 0.1° |
C13 | C26 | C31 | H22 | 57.0° | 76.6° |
N12 | C13 | C26 | C27 | 8.6° | 179.6° |
N12 | C13 | C15 | H6 | 178.4° | 179.8° |
C13 | N12 | C11 | H7 | 178.3° | 180.0° |
C30 | O29 | C28 | C27 | 35.0° | 50.5° |
C30 | O29 | C28 | H2 | 156.2° | 69.8° |
O29 | C30 | H3 | H4 | 116.0° | 120.4° |
O29 | C30 | C31 | H5 | 84.4° | 168.1° |
C30 | O29 | C28 | H21 | 86.3° | 170.6° |
O29 | C30 | C31 | H22 | 158.4° | 72.0° |
C26 | C27 | C28 | H1 | 180.0° | 179.7° |
C26 | C27 | C28 | O29 | 3.9° | 15.4° |
C26 | C27 | C28 | H2 | 125.2° | 104.8° |
C27 | C26 | C31 | H5 | 120.0° | 136.4° |
C26 | C27 | C28 | H21 | 117.4° | 135.5° |
C27 | C26 | C31 | H22 | 122.8° | 103.7° |
C27 | C28 | O29 | H2 | 121.3° | 120.2° |
C27 | C28 | O29 | H21 | 121.3° | 120.1° |
C27 | C28 | H2 | H21 | 116.0° | 119.7° |
O29 | C28 | C27 | H1 | 176.0° | 164.4° |
O29 | C28 | H2 | H21 | 116.0° | 119.6° |
C28 | O29 | C30 | H3 | 68.0° | 51.0° |
C28 | O29 | C30 | H4 | 174.6° | 171.4° |
H1 | C27 | C28 | H2 | 54.8° | 75.4° |
H1 | C27 | C28 | H21 | 62.7° | 44.3° |
H3 | C30 | C31 | H5 | 154.4° | 48.4° |
H3 | C30 | C31 | H22 | 37.1° | 168.3° |
H4 | C30 | C31 | H5 | 36.9° | 72.1° |
H4 | C30 | C31 | H22 | 80.3° | 47.8° |
H13 | C3 | C2 | H14 | 0.2° | 0.2° |
H18 | C34 | H19 | H20 | 120.0° | 120.0° |