TJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C25 | sing | 1.53Å | 1.54Å | |
| C26 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | N8 | sing | 1.47Å | 1.48Å | |
| C25 | O21 | sing | 1.45Å | 1.45Å | |
| C20 | C3 | sing | 1.51Å | 1.51Å | |
| O21 | C7 | sing | 1.35Å | 1.34Å | |
| N8 | C12 | sing | 1.47Å | 1.47Å | |
| N8 | C6 | sing | 1.35Å | 1.38Å | |
| C12 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| O11 | C15 | sing | 1.44Å | 1.46Å | |
| O11 | C9 | sing | 1.37Å | 1.38Å | |
| C15 | O14 | sing | 1.44Å | 1.46Å | |
| C17 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.47Å | Aromatic |
| C3 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.47Å | 1.49Å | |
| C7 | O18 | doub | 1.22Å | 1.22Å | |
| C23 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | O14 | sing | 1.36Å | 1.37Å | |
| C10 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.49Å | |
| C6 | O13 | doub | 1.22Å | 1.24Å | |
| C1 | N4 | sing | 1.38Å | 1.31Å | Aromatic |
| C5 | N4 | sing | 1.34Å | 1.31Å | Aromatic |
| C5 | C22 | sing | 1.51Å | 1.52Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C25 | O21 | 106.3° | 109.5° |
| C27 | C25 | H16 | 110.3° | 109.5° |
| C27 | C25 | H17 | 110.3° | 109.4° |
| C25 | C27 | H21 | 109.5° | 109.5° |
| C25 | C27 | H22 | 109.5° | 109.5° |
| C25 | C27 | H23 | 109.4° | 109.4° |
| C26 | C24 | N8 | 109.7° | 109.5° |
| C26 | C24 | H14 | 109.4° | 109.5° |
| C26 | C24 | H15 | 109.4° | 109.4° |
| C24 | C26 | H18 | 109.5° | 109.5° |
| C24 | C26 | H19 | 109.5° | 109.5° |
| C24 | C26 | H20 | 109.5° | 109.5° |
| C24 | N8 | C12 | 117.0° | 120.0° |
| C24 | N8 | C6 | 124.0° | 120.0° |
| N8 | C24 | H14 | 109.4° | 109.5° |
| N8 | C24 | H15 | 109.4° | 109.4° |
| C25 | O21 | C7 | 119.2° | 117.0° |
| O21 | C25 | H16 | 110.3° | 109.5° |
| O21 | C25 | H17 | 110.2° | 109.5° |
| C20 | C3 | C2 | 124.2° | 126.5° |
| C20 | C3 | C1 | 128.5° | 126.5° |
| C3 | C20 | H7 | 109.5° | 109.4° |
| C3 | C20 | H8 | 109.5° | 109.5° |
| C3 | C20 | H9 | 109.5° | 109.4° |
| O21 | C7 | C2 | 121.8° | 120.0° |
| O21 | C7 | O18 | 119.2° | 120.0° |
| C12 | N8 | C6 | 118.6° | 120.0° |
| N8 | C12 | C17 | 117.3° | 109.5° |
| N8 | C12 | H1 | 107.5° | 109.5° |
| N8 | C12 | H2 | 107.5° | 109.4° |
| N8 | C6 | C1 | 127.4° | 120.0° |
| N8 | C6 | O13 | 120.4° | 120.0° |
| C12 | C17 | C16 | 114.8° | 119.9° |
| C12 | C17 | C23 | 123.6° | 120.0° |
| C17 | C12 | H1 | 107.5° | 109.5° |
| C17 | C12 | H2 | 107.5° | 109.5° |
| C17 | C16 | C9 | 116.6° | 120.0° |
| C16 | C17 | C23 | 121.6° | 120.1° |
| C17 | C16 | H5 | 121.7° | 120.0° |
| C16 | C9 | O11 | 125.1° | 131.6° |
| C16 | C9 | C10 | 122.2° | 119.8° |
| C9 | C16 | H5 | 121.7° | 120.0° |
| C15 | O11 | C9 | 96.5° | 105.5° |
| O11 | C15 | O14 | 111.9° | 103.8° |
| O11 | C15 | H3 | 108.8° | 110.6° |
| O11 | C15 | H4 | 108.8° | 110.7° |
| O11 | C9 | C10 | 112.7° | 108.6° |
| C15 | O14 | C10 | 97.1° | 105.5° |
| O14 | C15 | H3 | 108.9° | 110.6° |
| O14 | C15 | H4 | 108.9° | 110.5° |
| C17 | C23 | C19 | 121.0° | 120.1° |
| C17 | C23 | H13 | 119.5° | 119.9° |
| C2 | C3 | C1 | 107.0° | 107.0° |
| C3 | C2 | C7 | 125.5° | 126.5° |
| C3 | C2 | C5 | 103.3° | 107.0° |
| C3 | C1 | C6 | 128.5° | 125.8° |
| C3 | C1 | N4 | 106.4° | 108.3° |
| C9 | C10 | O14 | 111.6° | 108.6° |
| C9 | C10 | C19 | 122.2° | 119.8° |
| C2 | C7 | O18 | 119.0° | 120.0° |
| C7 | C2 | C5 | 130.9° | 126.5° |
| C23 | C19 | C10 | 116.4° | 120.1° |
| C23 | C19 | H6 | 121.8° | 120.0° |
| C19 | C23 | H13 | 119.5° | 120.0° |
| O14 | C10 | C19 | 126.1° | 131.6° |
| C10 | C19 | H6 | 121.8° | 120.0° |
| C2 | C5 | N4 | 109.4° | 108.4° |
| C2 | C5 | C22 | 129.2° | 125.8° |
| C1 | C6 | O13 | 112.1° | 119.9° |
| C6 | C1 | N4 | 123.8° | 125.9° |
| C1 | N4 | C5 | 113.3° | 109.2° |
| C1 | N4 | H24 | 123.4° | 125.4° |
| N4 | C5 | C22 | 121.0° | 125.8° |
| C5 | N4 | H24 | 123.3° | 125.4° |
| C5 | C22 | H10 | 109.5° | 109.5° |
| C5 | C22 | H11 | 109.5° | 109.4° |
| C5 | C22 | H12 | 109.5° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 110.5° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H7 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H18 | C26 | H19 | 109.5° | 109.5° |
| H18 | C26 | H20 | 109.5° | 109.5° |
| H19 | C26 | H20 | 109.5° | 109.4° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H21 | C27 | H23 | 109.5° | 109.4° |
| H22 | C27 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C25 | O21 | H16 | 119.5° | 120.0° |
| C27 | C25 | O21 | H17 | 119.5° | 119.9° |
| C27 | C25 | O21 | C7 | 162.9° | 180.0° |
| C27 | C25 | H16 | H17 | 121.5° | 120.0° |
| C25 | C27 | H21 | H22 | 120.0° | 120.1° |
| C25 | C27 | H21 | H23 | 120.0° | 119.9° |
| C25 | C27 | H22 | H23 | 120.0° | 120.0° |
| C26 | C24 | N8 | H14 | 120.0° | 120.1° |
| C26 | C24 | N8 | H15 | 120.0° | 119.9° |
| C26 | C24 | N8 | C12 | 83.1° | 95.6° |
| C26 | C24 | N8 | C6 | 103.6° | 84.3° |
| C26 | C24 | H14 | H15 | 119.9° | 120.0° |
| C24 | C26 | H18 | H19 | 120.0° | 120.0° |
| C24 | C26 | H18 | H20 | 120.0° | 120.0° |
| C24 | C26 | H19 | H20 | 120.0° | 120.0° |
| C24 | N8 | C12 | C6 | 173.7° | 179.9° |
| C24 | N8 | C12 | C17 | 96.3° | 90.0° |
| C24 | N8 | C6 | C1 | 4.1° | 5.2° |
| C24 | N8 | C6 | O13 | 179.0° | 174.9° |
| C24 | N8 | C12 | H1 | 24.8° | 30.0° |
| C24 | N8 | C12 | H2 | 142.6° | 150.0° |
| N8 | C24 | H14 | H15 | 119.9° | 120.0° |
| N8 | C24 | C26 | H18 | 180.0° | 179.9° |
| N8 | C24 | C26 | H19 | 60.0° | 60.0° |
| N8 | C24 | C26 | H20 | 60.0° | 60.0° |
| C25 | O21 | C7 | C2 | 160.7° | 180.0° |
| C25 | O21 | C7 | O18 | 20.3° | 0.0° |
| O21 | C25 | H16 | H17 | 121.5° | 120.0° |
| O21 | C25 | C27 | H21 | 180.0° | 60.1° |
| O21 | C25 | C27 | H22 | 60.0° | 60.0° |
| O21 | C25 | C27 | H23 | 60.0° | 180.0° |
| C20 | C3 | C2 | C1 | 174.7° | 179.9° |
| C20 | C3 | C2 | C7 | 2.3° | 0.0° |
| C20 | C3 | C2 | C5 | 177.3° | 179.9° |
| C20 | C3 | C1 | C6 | 12.2° | 0.1° |
| C20 | C3 | C1 | N4 | 179.1° | 180.0° |
| C3 | C20 | H7 | H8 | 120.0° | 120.0° |
| C3 | C20 | H7 | H9 | 120.0° | 119.9° |
| C3 | C20 | H8 | H9 | 120.0° | 120.0° |
| O21 | C7 | C2 | C3 | 6.8° | 89.9° |
| O21 | C7 | C2 | O18 | 179.1° | 180.0° |
| O21 | C7 | C2 | C5 | 179.6° | 90.0° |
| C7 | O21 | C25 | H16 | 77.6° | 60.0° |
| C7 | O21 | C25 | H17 | 43.4° | 60.0° |
| N8 | C12 | C17 | H1 | 121.1° | 120.0° |
| N8 | C12 | C17 | H2 | 121.1° | 120.0° |
| N8 | C12 | C17 | C16 | 165.3° | 90.0° |
| N8 | C12 | C17 | C23 | 17.2° | 90.1° |
| C12 | N8 | C6 | C1 | 177.3° | 174.9° |
| C12 | N8 | C6 | O13 | 7.8° | 5.1° |
| N8 | C12 | H1 | H2 | 116.4° | 119.9° |
| C12 | N8 | C24 | H14 | 36.9° | 144.3° |
| C12 | N8 | C24 | H15 | 156.8° | 24.3° |
| C6 | N8 | C12 | C17 | 90.0° | 90.0° |
| N8 | C6 | C1 | C3 | 49.3° | 76.9° |
| N8 | C6 | C1 | O13 | 175.3° | 180.0° |
| N8 | C6 | C1 | N4 | 145.8° | 103.3° |
| C6 | N8 | C12 | H1 | 148.9° | 150.0° |
| C6 | N8 | C12 | H2 | 31.1° | 30.0° |
| C6 | N8 | C24 | H14 | 136.4° | 35.7° |
| C6 | N8 | C24 | H15 | 16.5° | 155.7° |
| C12 | C17 | C16 | C23 | 177.6° | 179.9° |
| C12 | C17 | C16 | C9 | 179.4° | 180.0° |
| C12 | C17 | C23 | C19 | 179.4° | 180.0° |
| C17 | C12 | H1 | H2 | 116.4° | 120.1° |
| C12 | C17 | C16 | H5 | 0.5° | 0.0° |
| C12 | C17 | C23 | H13 | 0.7° | 0.1° |
| C17 | C16 | C9 | H5 | 180.0° | 180.0° |
| C17 | C16 | C9 | O11 | 179.9° | 180.0° |
| C17 | C16 | C9 | C10 | 1.8° | 0.0° |
| C16 | C17 | C23 | C19 | 1.9° | 0.1° |
| C16 | C17 | C12 | H1 | 44.1° | 150.0° |
| C16 | C17 | C12 | H2 | 73.6° | 30.0° |
| C16 | C17 | C23 | H13 | 178.1° | 180.0° |
| C16 | C9 | O11 | C15 | 162.7° | 162.7° |
| C16 | C9 | O11 | C10 | 178.4° | 180.0° |
| C9 | C16 | C17 | C23 | 1.8° | 0.1° |
| C16 | C9 | C10 | O14 | 179.2° | 180.0° |
| C16 | C9 | C10 | C19 | 2.0° | 0.0° |
| O11 | C15 | O14 | H3 | 120.3° | 118.6° |
| O11 | C15 | O14 | H4 | 120.3° | 118.7° |
| C15 | O11 | C9 | C10 | 18.9° | 17.3° |
| O11 | C15 | O14 | C10 | 31.3° | 27.1° |
| O11 | C15 | H3 | H4 | 118.9° | 122.9° |
| C9 | O11 | C15 | O14 | 31.5° | 27.1° |
| O11 | C9 | C10 | O14 | 0.8° | 0.0° |
| O11 | C9 | C10 | C19 | 179.6° | 180.0° |
| C9 | O11 | C15 | H3 | 88.9° | 91.5° |
| C9 | O11 | C15 | H4 | 151.8° | 145.7° |
| O11 | C9 | C16 | H5 | 0.1° | 0.0° |
| C15 | O14 | C10 | C9 | 17.8° | 17.3° |
| C15 | O14 | C10 | C19 | 160.9° | 162.7° |
| O14 | C15 | H3 | H4 | 118.9° | 122.7° |
| C17 | C23 | C19 | H13 | 180.0° | 179.9° |
| C17 | C23 | C19 | C10 | 1.9° | 0.0° |
| C23 | C17 | C12 | H1 | 138.3° | 29.9° |
| C23 | C17 | C12 | H2 | 104.0° | 150.0° |
| C23 | C17 | C16 | H5 | 178.2° | 179.9° |
| C17 | C23 | C19 | H6 | 178.1° | 180.0° |
| C3 | C2 | C7 | C5 | 173.7° | 179.9° |
| C3 | C2 | C7 | O18 | 172.3° | 90.0° |
| C2 | C3 | C1 | C6 | 173.4° | 179.8° |
| C2 | C3 | C1 | N4 | 6.4° | 0.0° |
| C3 | C2 | C5 | N4 | 6.5° | 0.0° |
| C3 | C2 | C5 | C22 | 179.1° | 180.0° |
| C2 | C3 | C20 | H7 | 93.0° | 90.0° |
| C2 | C3 | C20 | H8 | 147.0° | 150.0° |
| C2 | C3 | C20 | H9 | 27.0° | 30.0° |
| C1 | C3 | C2 | C7 | 177.0° | 179.9° |
| C1 | C3 | C2 | C5 | 8.0° | 0.0° |
| C3 | C1 | C6 | N4 | 164.9° | 179.8° |
| C3 | C1 | C6 | O13 | 135.4° | 103.0° |
| C3 | C1 | N4 | C5 | 2.5° | 0.0° |
| C1 | C3 | C20 | H7 | 93.5° | 90.1° |
| C1 | C3 | C20 | H8 | 26.5° | 29.9° |
| C1 | C3 | C20 | H9 | 146.5° | 150.0° |
| C3 | C1 | N4 | H24 | 177.5° | 180.0° |
| C9 | C10 | C19 | C23 | 1.9° | 0.0° |
| C9 | C10 | O14 | C19 | 178.8° | 179.9° |
| C10 | C9 | C16 | H5 | 178.2° | 180.0° |
| C9 | C10 | C19 | H6 | 178.1° | 180.0° |
| C7 | C2 | C5 | N4 | 178.8° | 179.9° |
| C7 | C2 | C5 | C22 | 6.2° | 0.1° |
| O18 | C7 | C2 | C5 | 1.4° | 90.0° |
| C23 | C19 | C10 | O14 | 179.5° | 180.0° |
| C23 | C19 | C10 | H6 | 180.0° | 180.0° |
| C10 | O14 | C15 | H3 | 89.1° | 91.4° |
| C10 | O14 | C15 | H4 | 151.6° | 145.8° |
| O14 | C10 | C19 | H6 | 0.6° | 0.0° |
| C10 | C19 | C23 | H13 | 178.1° | 179.9° |
| C2 | C5 | N4 | C1 | 2.9° | 0.0° |
| C2 | C5 | N4 | C22 | 173.3° | 180.0° |
| C2 | C5 | C22 | H10 | 85.3° | 90.0° |
| C2 | C5 | C22 | H11 | 154.7° | 150.0° |
| C2 | C5 | C22 | H12 | 34.7° | 30.0° |
| C2 | C5 | N4 | H24 | 177.1° | 180.0° |
| C6 | C1 | N4 | C5 | 170.2° | 179.8° |
| C6 | C1 | N4 | H24 | 9.7° | 0.2° |
| O13 | C6 | C1 | N4 | 29.5° | 76.8° |
| C1 | N4 | C5 | H24 | 180.0° | 180.0° |
| C1 | N4 | C5 | C22 | 176.2° | 180.0° |
| N4 | C5 | C22 | H10 | 86.5° | 90.0° |
| N4 | C5 | C22 | H11 | 33.5° | 30.1° |
| N4 | C5 | C22 | H12 | 153.5° | 150.0° |
| C5 | C22 | H10 | H11 | 120.0° | 120.0° |
| C5 | C22 | H10 | H12 | 120.0° | 120.0° |
| C5 | C22 | H11 | H12 | 120.0° | 120.0° |
| C22 | C5 | N4 | H24 | 3.9° | 0.0° |
| H6 | C19 | C23 | H13 | 1.9° | 0.1° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H14 | C24 | C26 | H18 | 60.0° | 60.0° |
| H14 | C24 | C26 | H19 | 60.0° | 60.0° |
| H14 | C24 | C26 | H20 | 180.0° | 180.0° |
| H15 | C24 | C26 | H18 | 59.9° | 60.0° |
| H15 | C24 | C26 | H19 | 180.0° | 180.0° |
| H15 | C24 | C26 | H20 | 60.1° | 60.0° |
| H16 | C25 | C27 | H21 | 60.5° | 59.9° |
| H16 | C25 | C27 | H22 | 59.5° | 180.0° |
| H16 | C25 | C27 | H23 | 179.5° | 59.9° |
| H17 | C25 | C27 | H21 | 60.5° | 180.0° |
| H17 | C25 | C27 | H22 | 179.5° | 59.9° |
| H17 | C25 | C27 | H23 | 59.5° | 60.1° |
| H18 | C26 | H19 | H20 | 120.0° | 120.0° |
| H21 | C27 | H22 | H23 | 120.0° | 120.0° |
