D7Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | sing | 1.51Å | 1.50Å | |
| C43 | C41 | sing | 1.53Å | 1.50Å | |
| C43 | C46 | sing | 1.53Å | 1.49Å | |
| C38 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C38 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| O06 | C05 | doub | 1.21Å | 1.22Å | |
| C36 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | N07 | sing | 1.35Å | 1.38Å | |
| C41 | C46 | sing | 1.53Å | 1.50Å | |
| C41 | C08 | sing | 1.53Å | 1.52Å | |
| N07 | C40 | sing | 1.41Å | 1.42Å | |
| N07 | C08 | sing | 1.47Å | 1.48Å | |
| C40 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C34 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C10 | sing | 1.54Å | 1.52Å | |
| C31 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | N13 | sing | 1.40Å | 1.44Å | |
| C10 | N13 | sing | 1.47Å | 1.47Å | |
| N13 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| O30 | C27 | doub | 1.21Å | 1.22Å | |
| C26 | C27 | sing | 1.48Å | 1.49Å | |
| C26 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | O28 | sing | 1.35Å | 1.30Å | |
| C22 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | 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 | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| O28 | H13 | sing | 0.97Å | 0.95Å | |
| C32 | H14 | sing | 1.08Å | 1.08Å | |
| C34 | H15 | sing | 1.08Å | 1.08Å | |
| C36 | H16 | sing | 1.08Å | 1.08Å | |
| C38 | H17 | sing | 1.08Å | 1.08Å | |
| C41 | H18 | sing | 1.09Å | 1.10Å | |
| C43 | H19 | sing | 1.09Å | 1.10Å | |
| C43 | H20 | sing | 1.09Å | 1.10Å | |
| C46 | H21 | sing | 1.09Å | 1.10Å | |
| C46 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C05 | O06 | 120.6° | 120.0° |
| C01 | C05 | N07 | 118.8° | 120.0° |
| C05 | C01 | H6 | 109.5° | 109.5° |
| C05 | C01 | H7 | 109.5° | 109.5° |
| C05 | C01 | H8 | 109.5° | 109.4° |
| C41 | C43 | C46 | 60.3° | 60.0° |
| C43 | C41 | C46 | 59.5° | 60.0° |
| C43 | C41 | C08 | 118.6° | 117.5° |
| C43 | C41 | H18 | 116.6° | 117.5° |
| C41 | C43 | H19 | 119.9° | 117.5° |
| C41 | C43 | H20 | 119.9° | 117.5° |
| C43 | C46 | C41 | 60.2° | 60.0° |
| C46 | C43 | H19 | 119.9° | 117.5° |
| C46 | C43 | H20 | 119.9° | 117.5° |
| C43 | C46 | H21 | 120.0° | 117.5° |
| C43 | C46 | H22 | 120.0° | 117.5° |
| C36 | C38 | C40 | 119.8° | 119.9° |
| C38 | C36 | C34 | 120.6° | 120.1° |
| C38 | C36 | H16 | 119.7° | 120.0° |
| C36 | C38 | H17 | 120.1° | 120.0° |
| C38 | C40 | N07 | 122.9° | 119.4° |
| C38 | C40 | C31 | 119.6° | 120.3° |
| C40 | C38 | H17 | 120.1° | 120.0° |
| O06 | C05 | N07 | 120.6° | 120.0° |
| C36 | C34 | C32 | 120.5° | 120.2° |
| C36 | C34 | H15 | 119.8° | 119.9° |
| C34 | C36 | H16 | 119.7° | 120.0° |
| C05 | N07 | C40 | 126.0° | 121.2° |
| C05 | N07 | C08 | 117.6° | 121.2° |
| C46 | C41 | C08 | 117.8° | 117.5° |
| C46 | C41 | H18 | 116.5° | 117.4° |
| C41 | C46 | H21 | 119.9° | 117.5° |
| C41 | C46 | H22 | 120.0° | 117.5° |
| C41 | C08 | N07 | 112.4° | 109.9° |
| C41 | C08 | C10 | 114.6° | 109.9° |
| C41 | C08 | H9 | 106.5° | 110.0° |
| C08 | C41 | H18 | 116.1° | 115.6° |
| C40 | N07 | C08 | 116.4° | 117.6° |
| N07 | C40 | C31 | 117.4° | 120.3° |
| N07 | C08 | C10 | 109.4° | 107.2° |
| N07 | C08 | H9 | 107.0° | 109.9° |
| C40 | C31 | C32 | 119.9° | 119.3° |
| C40 | C31 | N13 | 119.5° | 121.9° |
| C34 | C32 | C31 | 119.6° | 120.2° |
| C34 | C32 | H14 | 120.2° | 119.9° |
| C32 | C34 | H15 | 119.7° | 119.8° |
| C08 | C10 | N13 | 117.0° | 109.1° |
| C08 | C10 | H1 | 107.5° | 109.5° |
| C08 | C10 | H2 | 107.5° | 109.6° |
| C10 | C08 | H9 | 106.5° | 109.9° |
| C32 | C31 | N13 | 120.6° | 118.8° |
| C31 | C32 | H14 | 120.2° | 119.9° |
| C31 | N13 | C10 | 118.7° | 113.0° |
| C31 | N13 | C14 | 119.1° | 111.0° |
| C10 | N13 | C14 | 112.5° | 111.0° |
| N13 | C10 | H1 | 107.6° | 109.6° |
| N13 | C10 | H2 | 107.6° | 109.5° |
| N13 | C14 | C17 | 112.7° | 109.4° |
| N13 | C14 | H10 | 108.7° | 109.5° |
| N13 | C14 | H11 | 108.7° | 109.5° |
| C14 | C17 | C18 | 119.6° | 120.0° |
| C14 | C17 | C26 | 121.6° | 120.1° |
| C17 | C14 | H10 | 108.6° | 109.5° |
| C17 | C14 | H11 | 108.7° | 109.4° |
| C17 | C18 | C20 | 120.9° | 120.1° |
| C18 | C17 | C26 | 118.8° | 119.9° |
| C17 | C18 | H12 | 119.6° | 119.9° |
| C18 | C20 | C22 | 120.1° | 120.3° |
| C18 | C20 | H3 | 120.0° | 119.8° |
| C20 | C18 | H12 | 119.5° | 119.9° |
| C17 | C26 | C27 | 122.0° | 120.1° |
| C17 | C26 | C24 | 119.7° | 119.7° |
| C20 | C22 | C24 | 120.2° | 120.2° |
| C22 | C20 | H3 | 119.9° | 119.9° |
| C20 | C22 | H4 | 119.9° | 119.9° |
| O30 | C27 | C26 | 122.0° | 120.0° |
| O30 | C27 | O28 | 123.3° | 120.0° |
| C27 | C26 | C24 | 118.3° | 120.1° |
| C26 | C27 | O28 | 114.7° | 120.0° |
| C26 | C24 | C22 | 120.3° | 119.8° |
| C26 | C24 | H5 | 119.8° | 120.1° |
| C27 | O28 | H13 | 109.5° | 117.0° |
| C24 | C22 | H4 | 119.9° | 119.9° |
| C22 | C24 | H5 | 119.9° | 120.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H19 | C43 | H20 | 109.5° | 115.6° |
| H21 | C46 | H22 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C05 | O06 | N07 | 179.4° | 180.0° |
| C01 | C05 | N07 | C40 | 1.3° | 174.7° |
| C01 | C05 | N07 | C08 | 179.2° | 5.3° |
| C05 | C01 | H6 | H7 | 120.0° | 120.1° |
| C05 | C01 | H6 | H8 | 120.0° | 119.9° |
| C05 | C01 | H7 | H8 | 120.0° | 119.9° |
| C41 | C43 | C46 | H19 | 109.5° | 107.5° |
| C41 | C43 | C46 | H20 | 109.6° | 107.5° |
| C43 | C41 | C46 | C08 | 108.5° | 107.5° |
| C43 | C41 | C46 | H18 | 106.6° | 107.5° |
| C43 | C41 | C08 | H18 | 146.5° | 145.8° |
| C43 | C41 | C08 | N07 | 90.5° | 137.0° |
| C43 | C41 | C08 | C10 | 143.9° | 19.3° |
| C43 | C41 | C08 | H9 | 26.4° | 101.9° |
| C41 | C43 | H19 | H20 | 144.6° | 145.6° |
| C41 | C43 | C46 | H21 | 109.5° | 107.5° |
| C41 | C43 | C46 | H22 | 109.5° | 107.5° |
| C46 | C43 | H19 | H20 | 144.6° | 145.7° |
| C43 | C46 | H21 | H22 | 144.7° | 145.7° |
| C36 | C38 | C40 | H17 | 180.0° | 180.0° |
| C38 | C36 | C34 | H16 | 180.0° | 180.0° |
| C36 | C38 | C40 | N07 | 179.6° | 179.8° |
| C36 | C38 | C40 | C31 | 2.3° | 0.2° |
| C38 | C36 | C34 | C32 | 0.3° | 0.2° |
| C38 | C36 | C34 | H15 | 179.7° | 179.9° |
| C40 | C38 | C36 | C34 | 1.2° | 0.0° |
| C38 | C40 | N07 | C05 | 40.2° | 11.4° |
| C38 | C40 | N07 | C31 | 177.3° | 180.0° |
| C38 | C40 | N07 | C08 | 139.3° | 168.7° |
| C38 | C40 | C31 | C32 | 2.6° | 0.3° |
| C38 | C40 | C31 | N13 | 179.6° | 179.6° |
| C40 | C38 | C36 | H16 | 178.8° | 180.0° |
| O06 | C05 | N07 | C40 | 179.3° | 5.3° |
| O06 | C05 | N07 | C08 | 0.2° | 174.6° |
| O06 | C05 | C01 | H6 | 0.0° | 127.0° |
| O06 | C05 | C01 | H7 | 120.0° | 6.9° |
| O06 | C05 | C01 | H8 | 120.0° | 113.0° |
| C36 | C34 | C32 | H15 | 180.0° | 180.0° |
| C36 | C34 | C32 | C31 | 0.5° | 0.0° |
| C36 | C34 | C32 | H14 | 179.5° | 179.9° |
| C34 | C36 | C38 | H17 | 178.8° | 180.0° |
| C05 | N07 | C08 | C41 | 103.6° | 19.5° |
| C05 | N07 | C40 | C08 | 179.5° | 180.0° |
| C05 | N07 | C40 | C31 | 142.5° | 168.6° |
| C05 | N07 | C08 | C10 | 128.0° | 139.0° |
| N07 | C05 | C01 | H6 | 179.4° | 53.0° |
| N07 | C05 | C01 | H7 | 59.4° | 173.1° |
| N07 | C05 | C01 | H8 | 60.6° | 66.9° |
| C05 | N07 | C08 | H9 | 13.0° | 101.6° |
| C46 | C41 | C08 | H18 | 145.0° | 145.6° |
| C46 | C41 | C08 | N07 | 159.0° | 68.4° |
| C46 | C41 | C08 | C10 | 75.4° | 49.3° |
| C46 | C41 | C08 | H9 | 42.2° | 170.5° |
| C41 | C46 | H21 | H22 | 144.6° | 145.7° |
| C41 | C08 | N07 | C40 | 76.0° | 160.4° |
| C41 | C08 | N07 | C10 | 128.4° | 119.4° |
| C41 | C08 | N07 | H9 | 116.6° | 121.2° |
| C41 | C08 | C10 | H9 | 117.5° | 121.2° |
| C41 | C08 | C10 | N13 | 97.8° | 178.8° |
| C41 | C08 | C10 | H1 | 141.1° | 58.9° |
| C41 | C08 | C10 | H2 | 23.3° | 61.3° |
| C08 | C41 | C43 | H19 | 2.4° | 0.0° |
| C08 | C41 | C43 | H20 | 143.3° | 145.0° |
| C08 | C41 | C46 | H21 | 1.0° | 145.0° |
| C08 | C41 | C46 | H22 | 142.0° | 0.0° |
| C40 | N07 | C08 | C10 | 52.5° | 41.0° |
| N07 | C40 | C31 | C32 | 180.0° | 179.7° |
| N07 | C40 | C31 | N13 | 2.2° | 0.5° |
| C40 | N07 | C08 | H9 | 167.5° | 78.4° |
| N07 | C40 | C38 | H17 | 0.5° | 0.2° |
| C08 | N07 | C40 | C31 | 37.9° | 11.3° |
| N07 | C08 | C10 | H9 | 115.3° | 119.4° |
| N07 | C08 | C10 | N13 | 29.4° | 61.8° |
| N07 | C08 | C10 | H1 | 91.7° | 178.3° |
| N07 | C08 | C10 | H2 | 150.5° | 58.2° |
| N07 | C08 | C41 | H18 | 56.0° | 77.2° |
| C40 | C31 | C32 | C34 | 1.7° | 0.2° |
| C40 | C31 | C32 | N13 | 177.8° | 179.9° |
| C40 | C31 | N13 | C10 | 24.3° | 22.9° |
| C40 | C31 | N13 | C14 | 167.7° | 148.4° |
| C40 | C31 | C32 | H14 | 178.3° | 179.9° |
| C31 | C40 | C38 | H17 | 177.7° | 179.8° |
| C34 | C32 | C31 | H14 | 180.0° | 180.0° |
| C34 | C32 | C31 | N13 | 179.5° | 179.7° |
| C32 | C34 | C36 | H16 | 179.7° | 179.9° |
| C08 | C10 | N13 | C31 | 6.5° | 53.5° |
| C08 | C10 | N13 | H1 | 121.1° | 119.9° |
| C08 | C10 | N13 | H2 | 121.1° | 120.0° |
| C08 | C10 | N13 | C14 | 152.2° | 179.0° |
| C08 | C10 | H1 | H2 | 116.6° | 120.2° |
| C10 | C08 | C41 | H18 | 69.7° | 165.0° |
| C32 | C31 | N13 | C10 | 157.9° | 157.2° |
| C32 | C31 | N13 | C14 | 14.5° | 31.7° |
| C31 | C32 | C34 | H15 | 179.5° | 180.0° |
| C31 | N13 | C10 | C14 | 145.7° | 125.5° |
| C31 | N13 | C14 | C17 | 108.0° | 169.3° |
| C31 | N13 | C10 | H1 | 127.6° | 173.4° |
| C31 | N13 | C10 | H2 | 114.6° | 66.4° |
| C31 | N13 | C14 | H10 | 131.5° | 49.3° |
| C31 | N13 | C14 | H11 | 12.4° | 70.8° |
| N13 | C31 | C32 | H14 | 0.5° | 0.3° |
| C10 | N13 | C14 | C17 | 106.4° | 64.1° |
| N13 | C10 | H1 | H2 | 116.6° | 120.2° |
| N13 | C10 | C08 | H9 | 144.7° | 57.6° |
| C10 | N13 | C14 | H10 | 14.0° | 175.9° |
| C10 | N13 | C14 | H11 | 133.1° | 55.8° |
| N13 | C14 | C17 | H10 | 120.5° | 120.0° |
| N13 | C14 | C17 | H11 | 120.5° | 119.9° |
| N13 | C14 | C17 | C18 | 16.7° | 88.3° |
| N13 | C14 | C17 | C26 | 163.0° | 91.4° |
| C14 | N13 | C10 | H1 | 86.7° | 61.1° |
| C14 | N13 | C10 | H2 | 31.1° | 59.1° |
| N13 | C14 | H10 | H11 | 118.5° | 120.0° |
| C14 | C17 | C18 | C26 | 179.7° | 179.7° |
| C14 | C17 | C18 | C20 | 179.7° | 179.7° |
| C14 | C17 | C26 | C27 | 0.3° | 0.1° |
| C14 | C17 | C26 | C24 | 179.8° | 180.0° |
| C17 | C14 | H10 | H11 | 118.5° | 120.0° |
| C14 | C17 | C18 | H12 | 0.3° | 0.3° |
| C17 | C18 | C20 | H12 | 180.0° | 180.0° |
| C17 | C18 | C20 | C22 | 0.1° | 0.0° |
| C18 | C17 | C26 | C27 | 180.0° | 179.7° |
| C18 | C17 | C26 | C24 | 0.0° | 0.2° |
| C17 | C18 | C20 | H3 | 179.9° | 179.8° |
| C18 | C17 | C14 | H10 | 137.2° | 31.7° |
| C18 | C17 | C14 | H11 | 103.8° | 151.7° |
| C20 | C18 | C17 | C26 | 0.0° | 0.0° |
| C18 | C20 | C22 | H3 | 180.0° | 179.8° |
| C18 | C20 | C22 | C24 | 0.0° | 0.2° |
| C18 | C20 | C22 | H4 | 180.0° | 179.8° |
| C17 | C26 | C27 | O30 | 58.9° | 5.6° |
| C17 | C26 | C27 | C24 | 180.0° | 179.9° |
| C17 | C26 | C27 | O28 | 120.7° | 174.4° |
| C17 | C26 | C24 | C22 | 0.1° | 0.5° |
| C17 | C26 | C24 | H5 | 179.9° | 180.0° |
| C26 | C17 | C14 | H10 | 42.5° | 148.6° |
| C26 | C17 | C14 | H11 | 76.5° | 28.5° |
| C26 | C17 | C18 | H12 | 180.0° | 180.0° |
| C20 | C22 | C24 | C26 | 0.1° | 0.5° |
| C20 | C22 | C24 | H4 | 180.0° | 180.0° |
| C20 | C22 | C24 | H5 | 179.9° | 180.0° |
| C22 | C20 | C18 | H12 | 179.9° | 180.0° |
| O30 | C27 | C26 | O28 | 179.6° | 180.0° |
| O30 | C27 | C26 | C24 | 121.1° | 174.5° |
| O30 | C27 | O28 | H13 | 0.0° | 0.0° |
| C27 | C26 | C24 | C22 | 179.9° | 179.5° |
| C27 | C26 | C24 | H5 | 0.1° | 0.1° |
| C26 | C27 | O28 | H13 | 179.6° | 179.9° |
| C24 | C26 | C27 | O28 | 59.4° | 5.5° |
| C26 | C24 | C22 | H5 | 180.0° | 179.5° |
| C26 | C24 | C22 | H4 | 179.9° | 179.5° |
| C24 | C22 | C20 | H3 | 180.0° | 180.0° |
| H1 | C10 | C08 | H9 | 23.6° | 62.3° |
| H2 | C10 | C08 | H9 | 94.2° | 177.5° |
| H3 | C20 | C22 | H4 | 0.0° | 0.0° |
| H3 | C20 | C18 | H12 | 0.1° | 0.2° |
| H4 | C22 | C24 | H5 | 0.1° | 0.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H9 | C08 | C41 | H18 | 172.8° | 43.9° |
| H14 | C32 | C34 | H15 | 0.5° | 0.1° |
| H15 | C34 | C36 | H16 | 0.3° | 0.1° |
| H16 | C36 | C38 | H17 | 1.2° | 0.0° |
| H18 | C41 | C43 | H19 | 143.9° | 145.1° |
| H18 | C41 | C43 | H20 | 3.0° | 0.1° |
| H18 | C41 | C46 | H21 | 143.9° | 0.0° |
| H18 | C41 | C46 | H22 | 2.9° | 145.0° |
| H19 | C43 | C46 | H21 | 0.1° | 145.0° |
| H19 | C43 | C46 | H22 | 140.9° | 0.0° |
| H20 | C43 | C46 | H21 | 141.0° | 0.0° |
| H20 | C43 | C46 | H22 | 0.0° | 145.0° |
