52T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| O4 | C2 | sing | 1.36Å | 1.37Å | |
| O4 | C1 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.54Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | N1 | sing | 1.46Å | 1.48Å | |
| N2 | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.40Å | Aromatic |
| N1 | C11 | sing | 1.34Å | 1.31Å | Aromatic |
| N3 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.48Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| O1 | C10 | sing | 1.43Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | O2 | sing | 1.45Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| O2 | C16 | sing | 1.35Å | 1.44Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | N4 | sing | 1.35Å | 1.35Å | |
| C16 | O3 | doub | 1.21Å | 1.22Å | |
| N4 | C17 | sing | 1.46Å | 1.46Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C2 | 117.6° | 119.9° |
| C7 | C6 | C5 | 120.7° | 120.1° |
| C7 | C6 | H3 | 119.7° | 119.9° |
| C6 | C7 | H4 | 121.2° | 120.1° |
| C7 | C2 | O4 | 122.3° | 120.1° |
| C7 | C2 | C3 | 120.5° | 119.9° |
| C2 | C7 | H4 | 121.2° | 120.0° |
| C6 | C5 | C8 | 121.3° | 120.0° |
| C6 | C5 | C4 | 119.8° | 120.1° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C2 | O4 | C1 | 115.2° | 117.0° |
| O4 | C2 | C3 | 117.1° | 120.0° |
| O4 | C1 | H7 | 109.5° | 109.4° |
| O4 | C1 | H8 | 109.4° | 109.5° |
| O4 | C1 | H9 | 109.4° | 109.4° |
| C2 | C3 | C4 | 122.5° | 119.9° |
| C2 | C3 | H5 | 118.8° | 120.1° |
| C8 | C5 | C4 | 118.7° | 119.9° |
| C5 | C8 | N1 | 106.3° | 109.5° |
| C5 | C8 | H1 | 110.3° | 109.4° |
| C5 | C8 | H2 | 110.2° | 109.5° |
| C5 | C4 | C3 | 118.8° | 120.0° |
| C5 | C4 | H6 | 120.6° | 120.0° |
| C4 | C3 | H5 | 118.7° | 120.0° |
| C3 | C4 | H6 | 120.6° | 120.0° |
| C8 | N1 | N2 | 111.8° | 126.0° |
| C8 | N1 | C11 | 141.2° | 126.0° |
| N1 | C8 | H1 | 110.3° | 109.5° |
| N1 | C8 | H2 | 110.2° | 109.5° |
| N1 | N2 | N3 | 110.5° | 110.3° |
| N2 | N1 | C11 | 106.9° | 108.0° |
| N2 | N3 | C12 | 106.9° | 108.6° |
| N1 | C11 | C12 | 109.1° | 106.4° |
| N1 | C11 | C10 | 126.5° | 129.3° |
| N3 | C12 | C11 | 106.6° | 106.7° |
| N3 | C12 | C13 | 130.9° | 129.2° |
| C12 | C11 | C10 | 124.3° | 124.3° |
| C11 | C12 | C13 | 122.5° | 124.1° |
| C11 | C10 | O1 | 115.2° | 109.7° |
| C11 | C10 | C9 | 103.3° | 109.7° |
| C11 | C10 | C15 | 107.4° | 108.4° |
| C12 | C13 | O2 | 112.1° | 109.7° |
| C12 | C13 | C14 | 111.0° | 108.4° |
| C12 | C13 | H10 | 107.9° | 109.6° |
| O1 | C10 | C9 | 109.2° | 109.7° |
| O1 | C10 | C15 | 112.7° | 109.7° |
| C10 | O1 | H15 | 109.5° | 114.0° |
| C9 | C10 | C15 | 108.5° | 109.7° |
| C10 | C9 | H16 | 109.5° | 109.5° |
| C10 | C9 | H17 | 109.5° | 109.5° |
| C10 | C9 | H18 | 109.5° | 109.5° |
| C10 | C15 | C14 | 113.9° | 109.6° |
| C10 | C15 | H13 | 108.3° | 109.4° |
| C10 | C15 | H14 | 108.3° | 109.5° |
| O2 | C13 | C14 | 109.9° | 109.7° |
| C13 | O2 | C16 | 115.0° | 117.0° |
| O2 | C13 | H10 | 108.6° | 109.7° |
| C13 | C14 | C15 | 113.3° | 109.6° |
| C14 | C13 | H10 | 107.2° | 109.8° |
| C13 | C14 | H11 | 108.5° | 109.5° |
| C13 | C14 | H12 | 108.5° | 109.4° |
| O2 | C16 | N4 | 114.7° | 120.0° |
| O2 | C16 | O3 | 116.2° | 120.0° |
| C15 | C14 | H11 | 108.5° | 109.4° |
| C15 | C14 | H12 | 108.5° | 109.5° |
| C14 | C15 | H13 | 108.3° | 109.4° |
| C14 | C15 | H14 | 108.3° | 109.5° |
| N4 | C16 | O3 | 129.1° | 120.1° |
| C16 | N4 | C17 | 127.0° | 119.9° |
| C16 | N4 | H19 | 116.5° | 120.0° |
| N4 | C17 | C19 | 110.7° | 109.5° |
| N4 | C17 | C18 | 109.1° | 109.5° |
| C17 | N4 | H19 | 116.5° | 120.0° |
| N4 | C17 | H20 | 108.8° | 109.5° |
| C19 | C17 | C18 | 112.5° | 109.4° |
| C19 | C17 | H20 | 107.8° | 109.5° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| C17 | C19 | H22 | 109.5° | 109.5° |
| C17 | C19 | H23 | 109.5° | 109.4° |
| C18 | C17 | H20 | 107.8° | 109.5° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C17 | C18 | H25 | 109.4° | 109.5° |
| C17 | C18 | H26 | 109.4° | 109.5° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 109.4° |
| H16 | C9 | H18 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.4° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H23 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.4° |
| H24 | C18 | H26 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C2 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C2 | O4 | 176.3° | 179.9° |
| C6 | C7 | C2 | C3 | 0.1° | 0.0° |
| C7 | C6 | C5 | C8 | 179.4° | 180.0° |
| C7 | C6 | C5 | C4 | 4.6° | 0.3° |
| C2 | C7 | C6 | C5 | 2.7° | 0.0° |
| C7 | C2 | O4 | C3 | 176.4° | 180.0° |
| C7 | C2 | O4 | C1 | 16.9° | 180.0° |
| C7 | C2 | C3 | C4 | 0.9° | 0.3° |
| C2 | C7 | C6 | H3 | 177.3° | 180.0° |
| C7 | C2 | C3 | H5 | 179.1° | 180.0° |
| C6 | C5 | C8 | C4 | 174.8° | 179.7° |
| C6 | C5 | C4 | C3 | 3.7° | 0.6° |
| C6 | C5 | C8 | N1 | 51.7° | 97.4° |
| C6 | C5 | C8 | H1 | 67.8° | 22.6° |
| C6 | C5 | C8 | H2 | 171.2° | 142.5° |
| C5 | C6 | C7 | H4 | 177.3° | 179.9° |
| C6 | C5 | C4 | H6 | 176.3° | 179.8° |
| O4 | C2 | C3 | C4 | 177.4° | 179.7° |
| O4 | C2 | C7 | H4 | 3.6° | 0.0° |
| O4 | C2 | C3 | H5 | 2.6° | 0.0° |
| C2 | O4 | C1 | H7 | 180.0° | 60.0° |
| C2 | O4 | C1 | H8 | 60.0° | 180.0° |
| C2 | O4 | C1 | H9 | 60.0° | 60.0° |
| C1 | O4 | C2 | C3 | 159.4° | 0.0° |
| O4 | C1 | H7 | H8 | 120.0° | 120.0° |
| O4 | C1 | H7 | H9 | 120.0° | 119.9° |
| O4 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.6° |
| C2 | C3 | C4 | H5 | 180.0° | 179.7° |
| C3 | C2 | C7 | H4 | 179.9° | 179.9° |
| C2 | C3 | C4 | H6 | 179.0° | 179.8° |
| C8 | C5 | C4 | C3 | 178.6° | 179.7° |
| C5 | C8 | N1 | H1 | 119.5° | 119.9° |
| C5 | C8 | N1 | H2 | 119.5° | 120.0° |
| C5 | C8 | N1 | N2 | 115.5° | 82.3° |
| C5 | C8 | N1 | C11 | 60.5° | 98.0° |
| C5 | C8 | H1 | H2 | 121.4° | 120.0° |
| C8 | C5 | C6 | H3 | 0.6° | 0.0° |
| C8 | C5 | C4 | H6 | 1.4° | 0.1° |
| C5 | C4 | C3 | H6 | 180.0° | 179.6° |
| C4 | C5 | C8 | N1 | 123.1° | 82.3° |
| C4 | C5 | C8 | H1 | 117.4° | 157.7° |
| C4 | C5 | C8 | H2 | 3.6° | 37.8° |
| C4 | C5 | C6 | H3 | 175.4° | 179.7° |
| C5 | C4 | C3 | H5 | 179.0° | 179.7° |
| C8 | N1 | N2 | C11 | 177.4° | 179.7° |
| C8 | N1 | N2 | N3 | 176.5° | 179.9° |
| C8 | N1 | C11 | C12 | 176.8° | 179.9° |
| C8 | N1 | C11 | C10 | 0.5° | 0.2° |
| N1 | C8 | H1 | H2 | 121.5° | 120.0° |
| N1 | N2 | N3 | C12 | 2.1° | 0.4° |
| N2 | N1 | C11 | C12 | 0.7° | 0.1° |
| N2 | N1 | C11 | C10 | 176.5° | 180.0° |
| N2 | N1 | C8 | H1 | 4.1° | 157.7° |
| N2 | N1 | C8 | H2 | 125.0° | 37.7° |
| N3 | N2 | N1 | C11 | 0.8° | 0.3° |
| N2 | N3 | C12 | C11 | 2.4° | 0.3° |
| N2 | N3 | C12 | C13 | 176.1° | 179.6° |
| N1 | C11 | C12 | N3 | 2.0° | 0.1° |
| N1 | C11 | C12 | C10 | 177.3° | 179.9° |
| N1 | C11 | C12 | C13 | 176.7° | 179.8° |
| N1 | C11 | C10 | O1 | 34.6° | 43.7° |
| N1 | C11 | C10 | C9 | 84.4° | 76.8° |
| N1 | C11 | C10 | C15 | 161.1° | 163.5° |
| C11 | N1 | C8 | H1 | 180.0° | 22.0° |
| C11 | N1 | C8 | H2 | 59.0° | 142.0° |
| N3 | C12 | C11 | C13 | 178.7° | 179.9° |
| N3 | C12 | C11 | C10 | 175.3° | 179.8° |
| N3 | C12 | C13 | O2 | 43.6° | 43.7° |
| N3 | C12 | C13 | C14 | 166.9° | 163.5° |
| N3 | C12 | C13 | H10 | 75.8° | 76.8° |
| C12 | C11 | C10 | O1 | 148.6° | 136.2° |
| C12 | C11 | C10 | C9 | 92.4° | 103.3° |
| C12 | C11 | C10 | C15 | 22.1° | 16.4° |
| C11 | C12 | C13 | O2 | 138.0° | 136.2° |
| C11 | C12 | C13 | C14 | 14.7° | 16.5° |
| C11 | C12 | C13 | H10 | 102.5° | 103.3° |
| C10 | C11 | C12 | C13 | 6.0° | 0.3° |
| C11 | C10 | O1 | C9 | 115.6° | 120.5° |
| C11 | C10 | O1 | C15 | 123.7° | 118.9° |
| C11 | C10 | C9 | C15 | 113.7° | 118.9° |
| C11 | C10 | C15 | C14 | 48.7° | 49.7° |
| C11 | C10 | C15 | H13 | 72.0° | 70.3° |
| C11 | C10 | C15 | H14 | 169.3° | 169.8° |
| C11 | C10 | O1 | H15 | 180.0° | 180.0° |
| C11 | C10 | C9 | H16 | 180.0° | 60.1° |
| C11 | C10 | C9 | H17 | 60.0° | 180.0° |
| C11 | C10 | C9 | H18 | 60.0° | 60.0° |
| C12 | C13 | O2 | C14 | 123.9° | 118.9° |
| C12 | C13 | O2 | H10 | 119.1° | 120.4° |
| C12 | C13 | C14 | H10 | 117.6° | 119.7° |
| C12 | C13 | O2 | C16 | 143.8° | 90.0° |
| C12 | C13 | C14 | C15 | 41.1° | 49.8° |
| C12 | C13 | C14 | H11 | 79.4° | 70.3° |
| C12 | C13 | C14 | H12 | 161.7° | 169.8° |
| O1 | C10 | C9 | C15 | 123.2° | 120.6° |
| O1 | C10 | C15 | C14 | 176.6° | 169.4° |
| O1 | C10 | C15 | H13 | 55.9° | 49.4° |
| O1 | C10 | C15 | H14 | 62.8° | 70.5° |
| O1 | C10 | C9 | H16 | 57.0° | 179.4° |
| O1 | C10 | C9 | H17 | 63.1° | 59.5° |
| O1 | C10 | C9 | H18 | 177.0° | 60.6° |
| C9 | C10 | C15 | C14 | 62.3° | 70.0° |
| C9 | C10 | C15 | H13 | 177.0° | 170.0° |
| C9 | C10 | C15 | H14 | 58.3° | 50.1° |
| C9 | C10 | O1 | H15 | 64.4° | 59.5° |
| C10 | C9 | H16 | H17 | 120.0° | 120.0° |
| C10 | C9 | H16 | H18 | 120.0° | 120.0° |
| C10 | C9 | H17 | H18 | 120.0° | 120.1° |
| C10 | C15 | C14 | C13 | 62.5° | 70.0° |
| C10 | C15 | C14 | H13 | 120.7° | 120.0° |
| C10 | C15 | C14 | H14 | 120.6° | 120.1° |
| C10 | C15 | C14 | H11 | 58.1° | 50.0° |
| C10 | C15 | C14 | H12 | 177.0° | 170.0° |
| C10 | C15 | H13 | H14 | 118.0° | 119.9° |
| C15 | C10 | O1 | H15 | 56.3° | 61.1° |
| C15 | C10 | C9 | H16 | 66.3° | 58.8° |
| C15 | C10 | C9 | H17 | 173.7° | 61.1° |
| C15 | C10 | C9 | H18 | 53.7° | 178.9° |
| O2 | C13 | C14 | H10 | 117.8° | 120.6° |
| O2 | C13 | C14 | C15 | 165.7° | 169.5° |
| C13 | O2 | C16 | N4 | 167.6° | 180.0° |
| C13 | O2 | C16 | O3 | 11.4° | 0.0° |
| O2 | C13 | C14 | H11 | 45.1° | 49.5° |
| O2 | C13 | C14 | H12 | 73.7° | 70.4° |
| C14 | C13 | O2 | C16 | 92.3° | 151.1° |
| C13 | C14 | C15 | H11 | 120.6° | 120.1° |
| C13 | C14 | C15 | H12 | 120.6° | 120.0° |
| C13 | C14 | H11 | H12 | 118.2° | 119.9° |
| C13 | C14 | C15 | H13 | 58.2° | 50.0° |
| C13 | C14 | C15 | H14 | 176.9° | 169.9° |
| O2 | C16 | N4 | O3 | 178.9° | 180.0° |
| O2 | C16 | N4 | C17 | 175.9° | 180.0° |
| C16 | O2 | C13 | H10 | 24.8° | 30.5° |
| O2 | C16 | N4 | H19 | 4.1° | 0.0° |
| C15 | C14 | C13 | H10 | 76.5° | 69.9° |
| C15 | C14 | H11 | H12 | 118.3° | 119.9° |
| C14 | C15 | H13 | H14 | 117.9° | 120.0° |
| C16 | N4 | C17 | H19 | 180.0° | 180.0° |
| C16 | N4 | C17 | C19 | 125.6° | 155.0° |
| C16 | N4 | C17 | C18 | 110.1° | 85.0° |
| C16 | N4 | C17 | H20 | 7.2° | 35.0° |
| O3 | C16 | N4 | C17 | 2.9° | 0.0° |
| O3 | C16 | N4 | H19 | 177.1° | 180.0° |
| N4 | C17 | C19 | C18 | 122.3° | 120.0° |
| N4 | C17 | C19 | H20 | 118.9° | 120.1° |
| N4 | C17 | C18 | H20 | 118.0° | 120.1° |
| N4 | C17 | C19 | H21 | 180.0° | 60.0° |
| N4 | C17 | C19 | H22 | 60.0° | 180.0° |
| N4 | C17 | C19 | H23 | 60.0° | 60.0° |
| N4 | C17 | C18 | H24 | 180.0° | 60.1° |
| N4 | C17 | C18 | H25 | 60.0° | 180.0° |
| N4 | C17 | C18 | H26 | 60.0° | 60.0° |
| C19 | C17 | C18 | H20 | 118.8° | 120.0° |
| C19 | C17 | N4 | H19 | 54.4° | 25.0° |
| C17 | C19 | H21 | H22 | 120.0° | 120.0° |
| C17 | C19 | H21 | H23 | 120.0° | 120.0° |
| C17 | C19 | H22 | H23 | 120.0° | 120.0° |
| C19 | C17 | C18 | H24 | 56.8° | 180.0° |
| C19 | C17 | C18 | H25 | 176.8° | 60.0° |
| C19 | C17 | C18 | H26 | 63.3° | 60.0° |
| C18 | C17 | N4 | H19 | 69.9° | 94.9° |
| C18 | C17 | C19 | H21 | 57.7° | 60.0° |
| C18 | C17 | C19 | H22 | 62.3° | 60.0° |
| C18 | C17 | C19 | H23 | 177.7° | 179.9° |
| C17 | C18 | H24 | H25 | 120.0° | 120.0° |
| C17 | C18 | H24 | H26 | 120.0° | 120.0° |
| C17 | C18 | H25 | H26 | 119.9° | 120.1° |
| H3 | C6 | C7 | H4 | 2.7° | 0.1° |
| H5 | C3 | C4 | H6 | 1.0° | 0.1° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H10 | C13 | C14 | H11 | 163.0° | 170.1° |
| H10 | C13 | C14 | H12 | 44.1° | 50.1° |
| H11 | C14 | C15 | H13 | 178.7° | 170.0° |
| H11 | C14 | C15 | H14 | 62.6° | 70.0° |
| H12 | C14 | C15 | H13 | 62.4° | 70.0° |
| H12 | C14 | C15 | H14 | 56.3° | 49.9° |
| H16 | C9 | H17 | H18 | 120.0° | 119.9° |
| H19 | N4 | C17 | H20 | 172.8° | 145.0° |
| H20 | C17 | C19 | H21 | 61.0° | 179.9° |
| H20 | C17 | C19 | H22 | 178.9° | 60.0° |
| H20 | C17 | C19 | H23 | 58.9° | 60.1° |
| H20 | C17 | C18 | H24 | 62.0° | 60.0° |
| H20 | C17 | C18 | H25 | 58.0° | 59.9° |
| H20 | C17 | C18 | H26 | 178.0° | 180.0° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |
| H24 | C18 | H25 | H26 | 120.0° | 120.0° |
