2QT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | C19 | sing | 1.54Å | 1.52Å | |
C20 | C21 | sing | 1.55Å | 1.50Å | |
C19 | N18 | sing | 1.48Å | 1.46Å | |
C21 | C22 | sing | 1.55Å | 1.52Å | |
C22 | N18 | sing | 1.49Å | 1.46Å | |
N18 | C17 | sing | 1.47Å | 1.46Å | |
C17 | C15 | sing | 1.51Å | 1.52Å | |
C15 | N14 | sing | 1.35Å | 1.35Å | |
C15 | O16 | doub | 1.21Å | 1.23Å | |
N14 | C9 | sing | 1.40Å | 1.42Å | |
C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
C1 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
C7 | C6 | sing | 1.48Å | 1.48Å | |
C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | F13 | sing | 1.35Å | 1.36Å | |
C3 | N26 | doub | 1.34Å | 1.37Å | Aromatic |
C3 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
N26 | C25 | sing | 1.31Å | 1.33Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C4 | C23 | doub | 1.42Å | 1.45Å | Aromatic |
C25 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
C23 | N24 | sing | 1.33Å | 1.33Å | Aromatic |
C23 | N27 | sing | 1.38Å | 1.35Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
N14 | H7 | sing | 0.97Å | 1.00Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C20 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.08Å | 1.08Å | |
N27 | H20 | sing | 0.97Å | 1.00Å | |
N27 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C20 | C21 | 105.9° | 105.1° |
C20 | C19 | N18 | 103.9° | 107.0° |
C20 | C19 | H11 | 110.8° | 109.9° |
C20 | C19 | H12 | 110.9° | 110.0° |
C19 | C20 | H13 | 110.4° | 110.3° |
C19 | C20 | H14 | 110.3° | 110.3° |
C20 | C21 | C22 | 105.2° | 102.9° |
C21 | C20 | H13 | 110.3° | 110.3° |
C21 | C20 | H14 | 110.4° | 110.3° |
C20 | C21 | H15 | 110.5° | 110.7° |
C20 | C21 | H16 | 110.5° | 110.7° |
C19 | N18 | C22 | 104.2° | 105.9° |
C19 | N18 | C17 | 118.2° | 111.0° |
N18 | C19 | H11 | 110.8° | 109.9° |
N18 | C19 | H12 | 110.8° | 109.9° |
C21 | C22 | N18 | 103.7° | 103.2° |
C22 | C21 | H15 | 110.6° | 110.7° |
C22 | C21 | H16 | 110.5° | 110.7° |
C21 | C22 | H17 | 110.9° | 110.7° |
C21 | C22 | H18 | 110.9° | 110.7° |
C22 | N18 | C17 | 114.3° | 111.0° |
N18 | C22 | H17 | 110.9° | 110.7° |
N18 | C22 | H18 | 110.9° | 110.6° |
N18 | C17 | C15 | 112.4° | 109.5° |
N18 | C17 | H8 | 108.7° | 109.5° |
N18 | C17 | H9 | 108.7° | 109.5° |
C17 | C15 | N14 | 114.5° | 120.0° |
C17 | C15 | O16 | 121.2° | 120.0° |
C15 | C17 | H8 | 108.8° | 109.5° |
C15 | C17 | H9 | 108.7° | 109.5° |
N14 | C15 | O16 | 124.3° | 120.0° |
C15 | N14 | C9 | 127.4° | 120.0° |
C15 | N14 | H7 | 116.3° | 120.0° |
N14 | C9 | C8 | 120.5° | 120.0° |
N14 | C9 | C10 | 119.4° | 120.0° |
C9 | N14 | H7 | 116.3° | 120.0° |
C8 | C9 | C10 | 120.1° | 120.0° |
C9 | C8 | C7 | 120.7° | 119.9° |
C9 | C8 | H4 | 119.6° | 120.1° |
C9 | C10 | C11 | 117.9° | 120.2° |
C9 | C10 | H5 | 121.0° | 119.9° |
C8 | C7 | C6 | 121.6° | 120.1° |
C8 | C7 | C12 | 118.6° | 119.8° |
C7 | C8 | H4 | 119.6° | 120.0° |
C2 | C1 | C6 | 121.6° | 120.9° |
C1 | C2 | C3 | 120.6° | 119.9° |
C2 | C1 | H1 | 119.2° | 119.5° |
C1 | C2 | H2 | 119.7° | 120.0° |
C1 | C6 | C7 | 121.9° | 119.7° |
C1 | C6 | C5 | 118.1° | 120.4° |
C6 | C1 | H1 | 119.2° | 119.6° |
C10 | C11 | C12 | 123.5° | 120.1° |
C10 | C11 | F13 | 118.4° | 119.9° |
C11 | C10 | H5 | 121.0° | 119.9° |
C2 | C3 | N26 | 119.1° | 121.8° |
C2 | C3 | C4 | 118.4° | 119.6° |
C3 | C2 | H2 | 119.7° | 120.1° |
C6 | C7 | C12 | 119.7° | 120.0° |
C7 | C6 | C5 | 120.0° | 119.8° |
C7 | C12 | C11 | 119.1° | 120.0° |
C7 | C12 | H6 | 120.5° | 120.0° |
C6 | C5 | C4 | 122.4° | 119.4° |
C6 | C5 | H3 | 118.8° | 120.3° |
C12 | C11 | F13 | 118.0° | 119.9° |
C11 | C12 | H6 | 120.5° | 120.0° |
N26 | C3 | C4 | 122.5° | 118.6° |
C3 | N26 | C25 | 115.1° | 120.6° |
C3 | C4 | C5 | 118.6° | 119.7° |
C3 | C4 | C23 | 115.6° | 118.2° |
N26 | C25 | N24 | 127.8° | 123.0° |
N26 | C25 | H19 | 116.1° | 118.5° |
C5 | C4 | C23 | 125.8° | 122.0° |
C4 | C5 | H3 | 118.8° | 120.3° |
C4 | C23 | N24 | 120.7° | 118.2° |
C4 | C23 | N27 | 120.5° | 120.9° |
C25 | N24 | C23 | 118.1° | 121.5° |
N24 | C25 | H19 | 116.1° | 118.5° |
N24 | C23 | N27 | 118.5° | 120.9° |
C23 | N27 | H20 | 109.5° | 120.0° |
C23 | N27 | H21 | 109.5° | 120.0° |
H8 | C17 | H9 | 109.5° | 109.4° |
H11 | C19 | H12 | 109.5° | 109.9° |
H13 | C20 | H14 | 109.5° | 110.4° |
H15 | C21 | H16 | 109.5° | 110.7° |
H17 | C22 | H18 | 109.5° | 110.7° |
H20 | N27 | H21 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C20 | C21 | H13 | 119.4° | 118.9° |
C19 | C20 | C21 | H14 | 119.4° | 118.9° |
C20 | C19 | N18 | H11 | 119.1° | 119.3° |
C20 | C19 | N18 | H12 | 119.1° | 119.5° |
C19 | C20 | C21 | C22 | 2.9° | 22.0° |
C20 | C19 | N18 | C22 | 39.0° | 25.3° |
C20 | C19 | N18 | C17 | 167.1° | 145.9° |
C20 | C19 | H11 | H12 | 122.6° | 121.3° |
C19 | C20 | H13 | H14 | 121.7° | 122.2° |
C19 | C20 | C21 | H15 | 122.2° | 140.3° |
C19 | C20 | C21 | H16 | 116.4° | 96.4° |
C21 | C20 | C19 | N18 | 21.8° | 1.2° |
C20 | C21 | C22 | H15 | 119.3° | 118.4° |
C20 | C21 | C22 | H16 | 119.3° | 118.4° |
C20 | C21 | C22 | N18 | 26.5° | 37.4° |
C21 | C20 | C19 | H11 | 140.9° | 118.1° |
C21 | C20 | C19 | H12 | 97.3° | 120.7° |
C21 | C20 | H13 | H14 | 121.6° | 122.1° |
C20 | C21 | H15 | H16 | 122.0° | 123.2° |
C20 | C21 | C22 | H17 | 92.5° | 155.8° |
C20 | C21 | C22 | H18 | 145.6° | 81.0° |
C19 | N18 | C22 | C21 | 40.9° | 39.2° |
C19 | N18 | C22 | C17 | 130.5° | 120.5° |
C19 | N18 | C17 | C15 | 138.8° | 170.0° |
C19 | N18 | C17 | H8 | 18.3° | 70.0° |
C19 | N18 | C17 | H9 | 100.8° | 50.0° |
N18 | C19 | H11 | H12 | 122.5° | 121.2° |
N18 | C19 | C20 | H13 | 141.2° | 120.1° |
N18 | C19 | C20 | H14 | 97.6° | 117.7° |
C19 | N18 | C22 | H17 | 78.2° | 157.7° |
C19 | N18 | C22 | H18 | 160.0° | 79.2° |
C21 | C22 | N18 | H17 | 119.1° | 118.5° |
C21 | C22 | N18 | H18 | 119.1° | 118.4° |
C21 | C22 | N18 | C17 | 171.4° | 159.7° |
C22 | C21 | C20 | H13 | 116.6° | 96.9° |
C22 | C21 | C20 | H14 | 122.3° | 140.9° |
C22 | C21 | H15 | H16 | 122.0° | 123.2° |
C21 | C22 | H17 | H18 | 122.7° | 123.1° |
C22 | N18 | C17 | C15 | 98.0° | 72.6° |
C22 | N18 | C17 | H8 | 141.5° | 47.4° |
C22 | N18 | C17 | H9 | 22.4° | 167.4° |
C22 | N18 | C19 | H11 | 158.1° | 94.0° |
C22 | N18 | C19 | H12 | 80.2° | 144.8° |
N18 | C22 | C21 | H15 | 145.9° | 155.8° |
N18 | C22 | C21 | H16 | 92.8° | 81.0° |
N18 | C22 | H17 | H18 | 122.7° | 123.0° |
N18 | C17 | C15 | H8 | 120.4° | 120.0° |
N18 | C17 | C15 | H9 | 120.4° | 120.1° |
N18 | C17 | C15 | N14 | 147.1° | 180.0° |
N18 | C17 | C15 | O16 | 31.7° | 0.0° |
N18 | C17 | H8 | H9 | 118.6° | 120.0° |
C17 | N18 | C19 | H11 | 73.8° | 26.5° |
C17 | N18 | C19 | H12 | 48.0° | 94.6° |
C17 | N18 | C22 | H17 | 52.4° | 81.8° |
C17 | N18 | C22 | H18 | 69.5° | 41.3° |
C17 | C15 | N14 | O16 | 178.8° | 180.0° |
C17 | C15 | N14 | C9 | 170.4° | 175.4° |
C17 | C15 | N14 | H7 | 9.6° | 4.6° |
C15 | C17 | H8 | H9 | 118.7° | 119.9° |
C15 | N14 | C9 | H7 | 180.0° | 180.0° |
C15 | N14 | C9 | C8 | 129.0° | 144.9° |
C15 | N14 | C9 | C10 | 49.0° | 35.1° |
N14 | C15 | C17 | H8 | 26.7° | 60.0° |
N14 | C15 | C17 | H9 | 92.4° | 60.0° |
O16 | C15 | N14 | C9 | 8.4° | 4.6° |
O16 | C15 | N14 | H7 | 171.6° | 175.4° |
O16 | C15 | C17 | H8 | 152.2° | 120.0° |
O16 | C15 | C17 | H9 | 88.7° | 120.1° |
N14 | C9 | C8 | C10 | 178.0° | 180.0° |
N14 | C9 | C8 | C7 | 178.5° | 180.0° |
N14 | C9 | C10 | C11 | 176.2° | 180.0° |
N14 | C9 | C8 | H4 | 1.5° | 0.0° |
N14 | C9 | C10 | H5 | 3.8° | 0.0° |
C9 | C8 | C7 | H4 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 1.8° | 0.0° |
C9 | C8 | C7 | C6 | 178.0° | 180.0° |
C9 | C8 | C7 | C12 | 1.8° | 0.2° |
C8 | C9 | C10 | H5 | 178.2° | 180.0° |
C8 | C9 | N14 | H7 | 51.0° | 35.1° |
C10 | C9 | C8 | C7 | 0.5° | 0.0° |
C9 | C10 | C11 | H5 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 2.9° | 0.2° |
C9 | C10 | C11 | F13 | 173.2° | 180.0° |
C10 | C9 | C8 | H4 | 179.5° | 180.0° |
C10 | C9 | N14 | H7 | 131.0° | 144.9° |
C8 | C7 | C6 | C1 | 14.5° | 0.3° |
C8 | C7 | C6 | C12 | 176.2° | 179.7° |
C8 | C7 | C6 | C5 | 164.1° | 179.8° |
C8 | C7 | C12 | C11 | 0.8° | 0.5° |
C8 | C7 | C12 | H6 | 179.2° | 179.7° |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C2 | C1 | C6 | C7 | 176.9° | 180.0° |
C2 | C1 | C6 | C5 | 4.5° | 0.0° |
C1 | C2 | C3 | N26 | 179.1° | 180.0° |
C1 | C2 | C3 | C4 | 1.6° | 0.0° |
C6 | C1 | C2 | C3 | 2.7° | 0.0° |
C1 | C6 | C7 | C5 | 178.7° | 180.0° |
C1 | C6 | C7 | C12 | 161.7° | 180.0° |
C1 | C6 | C5 | C4 | 1.8° | 0.0° |
C6 | C1 | C2 | H2 | 177.3° | 180.0° |
C1 | C6 | C5 | H3 | 178.2° | 180.0° |
C10 | C11 | C12 | C7 | 1.6° | 0.5° |
C10 | C11 | C12 | F13 | 176.1° | 179.8° |
C10 | C11 | C12 | H6 | 178.4° | 179.7° |
C2 | C3 | N26 | C4 | 179.2° | 180.0° |
C2 | C3 | N26 | C25 | 179.2° | 180.0° |
C2 | C3 | C4 | C5 | 4.1° | 0.0° |
C2 | C3 | C4 | C23 | 175.6° | 180.0° |
C3 | C2 | C1 | H1 | 177.3° | 179.7° |
C6 | C7 | C12 | C11 | 177.1° | 179.8° |
C7 | C6 | C5 | C4 | 179.4° | 180.0° |
C7 | C6 | C1 | H1 | 3.2° | 0.3° |
C7 | C6 | C5 | H3 | 0.6° | 0.0° |
C6 | C7 | C8 | H4 | 2.0° | 0.0° |
C6 | C7 | C12 | H6 | 2.9° | 0.0° |
C12 | C7 | C6 | C5 | 19.7° | 0.0° |
C7 | C12 | C11 | H6 | 180.0° | 179.8° |
C7 | C12 | C11 | F13 | 174.5° | 179.7° |
C12 | C7 | C8 | H4 | 178.2° | 179.8° |
C6 | C5 | C4 | C3 | 2.4° | 0.0° |
C6 | C5 | C4 | H3 | 180.0° | 180.0° |
C6 | C5 | C4 | C23 | 177.2° | 180.0° |
C5 | C6 | C1 | H1 | 175.5° | 179.7° |
C12 | C11 | C10 | H5 | 177.2° | 179.8° |
F13 | C11 | C10 | H5 | 6.8° | 0.0° |
F13 | C11 | C12 | H6 | 5.5° | 0.1° |
N26 | C3 | C4 | C5 | 176.7° | 180.0° |
N26 | C3 | C4 | C23 | 3.6° | 0.0° |
C3 | N26 | C25 | N24 | 2.6° | 0.0° |
N26 | C3 | C2 | H2 | 0.9° | 0.0° |
C3 | N26 | C25 | H19 | 177.4° | 180.0° |
C4 | C3 | N26 | C25 | 0.0° | 0.0° |
C3 | C4 | C5 | C23 | 179.6° | 180.0° |
C3 | C4 | C23 | N24 | 5.2° | 0.0° |
C3 | C4 | C23 | N27 | 169.0° | 180.0° |
C4 | C3 | C2 | H2 | 178.3° | 180.0° |
C3 | C4 | C5 | H3 | 177.6° | 180.0° |
N26 | C25 | N24 | H19 | 180.0° | 180.0° |
N26 | C25 | N24 | C23 | 1.1° | 0.0° |
C5 | C4 | C23 | N24 | 175.1° | 180.0° |
C5 | C4 | C23 | N27 | 10.7° | 0.1° |
C4 | C23 | N24 | C25 | 3.1° | 0.0° |
C4 | C23 | N24 | N27 | 174.3° | 179.9° |
C23 | C4 | C5 | H3 | 2.8° | 0.0° |
C4 | C23 | N27 | H20 | 174.4° | 0.1° |
C4 | C23 | N27 | H21 | 65.6° | 180.0° |
C25 | N24 | C23 | N27 | 171.2° | 179.9° |
C23 | N24 | C25 | H19 | 178.9° | 180.0° |
N24 | C23 | N27 | H20 | 0.0° | 180.0° |
N24 | C23 | N27 | H21 | 120.0° | 0.1° |
C23 | N27 | H20 | H21 | 120.0° | 179.9° |
H1 | C1 | C2 | H2 | 2.7° | 0.3° |
H11 | C19 | C20 | H13 | 99.7° | 0.7° |
H11 | C19 | C20 | H14 | 21.5° | 123.0° |
H12 | C19 | C20 | H13 | 22.1° | 120.5° |
H12 | C19 | C20 | H14 | 143.3° | 1.8° |
H13 | C20 | C21 | H15 | 2.8° | 21.4° |
H13 | C20 | C21 | H16 | 124.1° | 144.7° |
H14 | C20 | C21 | H15 | 118.3° | 100.8° |
H14 | C20 | C21 | H16 | 3.0° | 22.5° |
H15 | C21 | C22 | H17 | 26.8° | 85.8° |
H15 | C21 | C22 | H18 | 95.1° | 37.4° |
H16 | C21 | C22 | H17 | 148.2° | 37.5° |
H16 | C21 | C22 | H18 | 26.3° | 160.6° |