94A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| O25 | C25 | sing | 1.43Å | 1.44Å | |
| O25 | C22 | sing | 1.36Å | 1.37Å | |
| C24 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C4 | sing | 1.51Å | 1.54Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N6 | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| N6 | N5 | doub | 1.29Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| N5 | C3 | sing | 1.33Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | C5 | sing | 1.53Å | 1.57Å | |
| O1 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C7 | sing | 1.53Å | 1.55Å | |
| C3 | C1 | sing | 1.51Å | 1.46Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | O2 | sing | 1.45Å | 1.47Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| O2 | C9 | sing | 1.35Å | 1.44Å | |
| C9 | O3 | doub | 1.22Å | 1.26Å | |
| C9 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C10 | sing | 1.46Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 114.8° | 119.9° |
| C23 | C24 | C19 | 123.9° | 120.0° |
| C24 | C23 | H25 | 122.6° | 120.0° |
| C23 | C24 | H26 | 118.0° | 120.0° |
| C23 | C22 | O25 | 110.8° | 120.0° |
| C23 | C22 | C21 | 122.5° | 119.9° |
| C22 | C23 | H25 | 122.6° | 120.1° |
| C25 | O25 | C22 | 115.4° | 117.0° |
| O25 | C25 | H22 | 109.5° | 109.5° |
| O25 | C25 | H23 | 109.5° | 109.5° |
| O25 | C25 | H24 | 109.5° | 109.5° |
| O25 | C22 | C21 | 126.5° | 120.1° |
| C24 | C19 | C4 | 119.0° | 119.9° |
| C24 | C19 | C20 | 120.2° | 120.1° |
| C19 | C24 | H26 | 118.1° | 120.0° |
| C22 | C21 | C20 | 121.5° | 120.0° |
| C22 | C21 | H21 | 119.3° | 120.0° |
| C4 | C19 | C20 | 120.7° | 119.9° |
| C19 | C4 | N1 | 112.2° | 109.5° |
| C19 | C4 | H18 | 108.8° | 109.5° |
| C19 | C4 | H19 | 108.8° | 109.5° |
| C19 | C20 | C21 | 116.9° | 120.0° |
| C19 | C20 | H20 | 121.6° | 119.9° |
| C21 | C20 | H20 | 121.6° | 120.1° |
| C20 | C21 | H21 | 119.2° | 120.0° |
| C4 | N1 | N6 | 119.8° | 126.0° |
| C4 | N1 | C2 | 136.4° | 126.0° |
| N1 | C4 | H18 | 108.8° | 109.4° |
| N1 | C4 | H19 | 108.8° | 109.4° |
| N1 | N6 | N5 | 113.7° | 110.2° |
| N6 | N1 | C2 | 103.7° | 108.0° |
| N6 | N5 | C3 | 101.8° | 108.7° |
| N1 | C2 | C5 | 121.2° | 129.3° |
| N1 | C2 | C3 | 109.2° | 106.4° |
| N5 | C3 | C2 | 111.5° | 106.7° |
| N5 | C3 | C1 | 126.2° | 129.1° |
| C5 | C2 | C3 | 129.6° | 124.2° |
| C2 | C5 | C8 | 108.9° | 109.6° |
| C2 | C5 | O1 | 110.4° | 109.7° |
| C2 | C5 | C7 | 104.8° | 108.3° |
| C2 | C3 | C1 | 122.2° | 124.2° |
| C8 | C5 | O1 | 109.0° | 109.7° |
| C8 | C5 | C7 | 114.8° | 109.7° |
| C5 | C8 | H10 | 109.5° | 109.5° |
| C5 | C8 | H11 | 109.5° | 109.4° |
| C5 | C8 | H12 | 109.5° | 109.5° |
| O1 | C5 | C7 | 108.9° | 109.7° |
| C5 | O1 | H13 | 109.5° | 114.0° |
| C5 | C7 | C6 | 113.9° | 109.6° |
| C5 | C7 | H14 | 108.4° | 109.5° |
| C5 | C7 | H15 | 108.4° | 109.5° |
| C3 | C1 | C6 | 111.7° | 108.3° |
| C3 | C1 | O2 | 103.0° | 109.7° |
| C3 | C1 | H9 | 110.6° | 109.8° |
| C6 | C1 | O2 | 110.9° | 109.7° |
| C1 | C6 | C7 | 113.1° | 109.6° |
| C6 | C1 | H9 | 110.0° | 109.7° |
| C1 | C6 | H16 | 108.6° | 109.4° |
| C1 | C6 | H17 | 108.6° | 109.5° |
| C1 | O2 | C9 | 119.9° | 117.0° |
| O2 | C1 | H9 | 110.4° | 109.7° |
| C6 | C7 | H14 | 108.4° | 109.5° |
| C6 | C7 | H15 | 108.3° | 109.5° |
| C7 | C6 | H16 | 108.5° | 109.5° |
| C7 | C6 | H17 | 108.5° | 109.4° |
| O2 | C9 | O3 | 114.4° | 120.0° |
| O2 | C9 | N2 | 117.2° | 120.0° |
| O3 | C9 | N2 | 128.2° | 120.0° |
| C9 | N2 | C10 | 123.9° | 120.0° |
| C9 | N2 | H1 | 118.0° | 120.0° |
| N2 | C10 | C11 | 110.5° | 109.5° |
| N2 | C10 | C12 | 111.8° | 109.5° |
| C10 | N2 | H1 | 118.0° | 120.0° |
| N2 | C10 | H2 | 107.4° | 109.5° |
| C11 | C10 | C12 | 113.5° | 109.5° |
| C11 | C10 | H2 | 106.5° | 109.4° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.4° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| C12 | C10 | H2 | 106.7° | 109.5° |
| C10 | C12 | H6 | 109.5° | 109.5° |
| C10 | C12 | H7 | 109.5° | 109.5° |
| C10 | C12 | H8 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.4° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.4° | 109.4° |
| H6 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H10 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H16 | C6 | H17 | 109.5° | 109.4° |
| H18 | C4 | H19 | 109.5° | 109.4° |
| H22 | C25 | H23 | 109.4° | 109.5° |
| H22 | C25 | H24 | 109.5° | 109.5° |
| H23 | C25 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H25 | 180.0° | 179.5° |
| C24 | C23 | C22 | O25 | 178.9° | 179.8° |
| C23 | C24 | C19 | H26 | 180.0° | 179.5° |
| C24 | C23 | C22 | C21 | 3.6° | 0.3° |
| C23 | C24 | C19 | C4 | 176.6° | 179.7° |
| C23 | C24 | C19 | C20 | 1.5° | 0.5° |
| C23 | C22 | O25 | C25 | 174.0° | 0.0° |
| C23 | C22 | O25 | C21 | 175.1° | 179.9° |
| C22 | C23 | C24 | C19 | 1.7° | 0.5° |
| C23 | C22 | C21 | C20 | 5.4° | 0.1° |
| C23 | C22 | C21 | H21 | 174.6° | 180.0° |
| C22 | C23 | C24 | H26 | 178.4° | 179.9° |
| C25 | O25 | C22 | C21 | 1.1° | 180.0° |
| O25 | C25 | H22 | H23 | 120.0° | 120.0° |
| O25 | C25 | H22 | H24 | 120.0° | 120.0° |
| O25 | C25 | H23 | H24 | 120.0° | 120.0° |
| O25 | C22 | C21 | C20 | 179.9° | 180.0° |
| O25 | C22 | C21 | H21 | 0.1° | 0.1° |
| C22 | O25 | C25 | H22 | 180.0° | 60.0° |
| C22 | O25 | C25 | H23 | 60.0° | 180.0° |
| C22 | O25 | C25 | H24 | 60.0° | 59.9° |
| O25 | C22 | C23 | H25 | 1.1° | 0.3° |
| C24 | C19 | C4 | C20 | 178.1° | 179.8° |
| C24 | C19 | C20 | C21 | 2.9° | 0.3° |
| C24 | C19 | C4 | N1 | 142.7° | 90.2° |
| C24 | C19 | C4 | H18 | 96.9° | 149.8° |
| C24 | C19 | C4 | H19 | 22.3° | 29.8° |
| C24 | C19 | C20 | H20 | 177.1° | 179.7° |
| C19 | C24 | C23 | H25 | 178.3° | 180.0° |
| C22 | C21 | C20 | C19 | 4.8° | 0.1° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | H20 | 175.2° | 179.9° |
| C21 | C22 | C23 | H25 | 176.4° | 179.8° |
| C4 | C19 | C20 | C21 | 175.2° | 180.0° |
| C19 | C4 | N1 | H18 | 120.4° | 120.0° |
| C19 | C4 | N1 | H19 | 120.4° | 120.0° |
| C19 | C4 | N1 | N6 | 84.9° | 91.8° |
| C19 | C4 | N1 | C2 | 93.5° | 88.2° |
| C19 | C4 | H18 | H19 | 118.8° | 120.0° |
| C4 | C19 | C20 | H20 | 4.8° | 0.0° |
| C4 | C19 | C24 | H26 | 3.4° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | C4 | N1 | 39.2° | 90.0° |
| C20 | C19 | C4 | H18 | 81.2° | 30.0° |
| C20 | C19 | C4 | H19 | 159.6° | 150.0° |
| C19 | C20 | C21 | H21 | 175.2° | 180.0° |
| C20 | C19 | C24 | H26 | 178.6° | 180.0° |
| C4 | N1 | N6 | C2 | 178.9° | 180.0° |
| C4 | N1 | N6 | N5 | 178.3° | 180.0° |
| C4 | N1 | C2 | C5 | 3.1° | 0.1° |
| C4 | N1 | C2 | C3 | 178.8° | 179.9° |
| N1 | C4 | H18 | H19 | 118.7° | 119.9° |
| N1 | N6 | N5 | C3 | 1.2° | 0.1° |
| N6 | N1 | C2 | C5 | 178.3° | 179.8° |
| N6 | N1 | C2 | C3 | 0.2° | 0.1° |
| N6 | N1 | C4 | H18 | 35.5° | 148.1° |
| N6 | N1 | C4 | H19 | 154.7° | 28.2° |
| N5 | N6 | N1 | C2 | 0.6° | 0.0° |
| N6 | N5 | C3 | C2 | 1.3° | 0.1° |
| N6 | N5 | C3 | C1 | 177.3° | 179.9° |
| N1 | C2 | C3 | N5 | 1.0° | 0.1° |
| N1 | C2 | C5 | C3 | 177.7° | 179.9° |
| N1 | C2 | C5 | C8 | 73.6° | 43.8° |
| N1 | C2 | C5 | O1 | 46.0° | 76.8° |
| N1 | C2 | C5 | C7 | 163.2° | 163.5° |
| N1 | C2 | C3 | C1 | 177.2° | 179.9° |
| C2 | N1 | C4 | H18 | 146.1° | 31.8° |
| C2 | N1 | C4 | H19 | 26.9° | 151.8° |
| N5 | C3 | C2 | C5 | 178.9° | 179.8° |
| N5 | C3 | C2 | C1 | 176.2° | 180.0° |
| N5 | C3 | C1 | C6 | 169.7° | 163.5° |
| N5 | C3 | C1 | O2 | 71.2° | 43.8° |
| N5 | C3 | C1 | H9 | 46.8° | 76.8° |
| C2 | C5 | C8 | O1 | 120.5° | 120.5° |
| C2 | C5 | C8 | C7 | 117.0° | 118.9° |
| C2 | C5 | O1 | C7 | 114.5° | 118.9° |
| C5 | C2 | C3 | C1 | 4.9° | 0.2° |
| C2 | C5 | C7 | C6 | 44.1° | 49.8° |
| C2 | C5 | C8 | H10 | 180.0° | 77.0° |
| C2 | C5 | C8 | H11 | 60.0° | 163.1° |
| C2 | C5 | C8 | H12 | 60.0° | 43.1° |
| C2 | C5 | O1 | H13 | 180.0° | 180.0° |
| C2 | C5 | C7 | H14 | 164.8° | 70.3° |
| C2 | C5 | C7 | H15 | 76.5° | 169.8° |
| C3 | C2 | C5 | C8 | 104.1° | 136.2° |
| C3 | C2 | C5 | O1 | 136.3° | 103.3° |
| C3 | C2 | C5 | C7 | 19.2° | 16.5° |
| C2 | C3 | C1 | C6 | 14.7° | 16.5° |
| C2 | C3 | C1 | O2 | 104.4° | 136.2° |
| C2 | C3 | C1 | H9 | 137.6° | 103.2° |
| C8 | C5 | O1 | C7 | 125.9° | 120.6° |
| C8 | C5 | C7 | C6 | 75.3° | 169.4° |
| C5 | C8 | H10 | H11 | 120.0° | 120.0° |
| C5 | C8 | H10 | H12 | 120.0° | 120.1° |
| C5 | C8 | H11 | H12 | 120.0° | 120.0° |
| C8 | C5 | O1 | H13 | 60.4° | 59.5° |
| C8 | C5 | C7 | H14 | 45.4° | 49.4° |
| C8 | C5 | C7 | H15 | 164.1° | 70.5° |
| O1 | C5 | C7 | C6 | 162.2° | 70.0° |
| O1 | C5 | C8 | H10 | 59.5° | 43.6° |
| O1 | C5 | C8 | H11 | 179.5° | 76.4° |
| O1 | C5 | C8 | H12 | 60.5° | 163.6° |
| O1 | C5 | C7 | H14 | 77.1° | 170.0° |
| O1 | C5 | C7 | H15 | 41.6° | 50.0° |
| C5 | C7 | C6 | C1 | 59.2° | 70.1° |
| C5 | C7 | C6 | H14 | 120.7° | 120.0° |
| C5 | C7 | C6 | H15 | 120.7° | 120.0° |
| C7 | C5 | C8 | H10 | 63.0° | 164.2° |
| C7 | C5 | C8 | H11 | 57.1° | 44.2° |
| C7 | C5 | C8 | H12 | 177.0° | 75.8° |
| C7 | C5 | O1 | H13 | 65.5° | 61.1° |
| C5 | C7 | H14 | H15 | 118.0° | 120.0° |
| C5 | C7 | C6 | H16 | 179.7° | 49.9° |
| C5 | C7 | C6 | H17 | 61.4° | 169.9° |
| C3 | C1 | C6 | O2 | 114.3° | 119.7° |
| C3 | C1 | C6 | H9 | 123.2° | 119.8° |
| C3 | C1 | O2 | H9 | 118.2° | 120.6° |
| C3 | C1 | C6 | C7 | 40.6° | 49.8° |
| C3 | C1 | O2 | C9 | 146.5° | 91.2° |
| C3 | C1 | C6 | H16 | 161.1° | 70.2° |
| C3 | C1 | C6 | H17 | 80.0° | 169.8° |
| C6 | C1 | O2 | H9 | 122.2° | 120.5° |
| C1 | C6 | C7 | H16 | 120.6° | 120.0° |
| C1 | C6 | C7 | H17 | 120.6° | 120.0° |
| C6 | C1 | O2 | C9 | 93.9° | 150.0° |
| C1 | C6 | C7 | H14 | 179.8° | 50.0° |
| C1 | C6 | C7 | H15 | 61.5° | 169.9° |
| C1 | C6 | H16 | H17 | 118.3° | 120.0° |
| O2 | C1 | C6 | C7 | 73.7° | 169.5° |
| C1 | O2 | C9 | O3 | 0.8° | 0.0° |
| C1 | O2 | C9 | N2 | 175.6° | 179.7° |
| O2 | C1 | C6 | H16 | 46.8° | 49.5° |
| O2 | C1 | C6 | H17 | 165.7° | 70.5° |
| C7 | C6 | C1 | H9 | 163.8° | 69.9° |
| C6 | C7 | H14 | H15 | 118.0° | 119.9° |
| C7 | C6 | H16 | H17 | 118.3° | 119.9° |
| O2 | C9 | O3 | N2 | 175.9° | 179.7° |
| O2 | C9 | N2 | C10 | 178.9° | 179.7° |
| O2 | C9 | N2 | H1 | 1.1° | 0.2° |
| C9 | O2 | C1 | H9 | 28.3° | 29.5° |
| O3 | C9 | N2 | C10 | 3.1° | 0.0° |
| O3 | C9 | N2 | H1 | 176.9° | 179.9° |
| C9 | N2 | C10 | H1 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 102.4° | 155.0° |
| C9 | N2 | C10 | C12 | 130.1° | 85.0° |
| C9 | N2 | C10 | H2 | 13.4° | 35.0° |
| N2 | C10 | C11 | C12 | 126.5° | 120.0° |
| N2 | C10 | C11 | H2 | 116.4° | 120.0° |
| N2 | C10 | C12 | H2 | 117.2° | 120.0° |
| N2 | C10 | C11 | H3 | 180.0° | 60.0° |
| N2 | C10 | C11 | H4 | 60.0° | 180.0° |
| N2 | C10 | C11 | H5 | 60.0° | 60.0° |
| N2 | C10 | C12 | H6 | 180.0° | 180.0° |
| N2 | C10 | C12 | H7 | 60.0° | 60.0° |
| N2 | C10 | C12 | H8 | 60.0° | 60.0° |
| C11 | C10 | C12 | H2 | 117.0° | 120.0° |
| C11 | C10 | N2 | H1 | 77.6° | 25.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H5 | 120.0° | 120.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C10 | C12 | H6 | 54.2° | 60.0° |
| C11 | C10 | C12 | H7 | 174.2° | 60.0° |
| C11 | C10 | C12 | H8 | 65.8° | 180.0° |
| C12 | C10 | N2 | H1 | 49.8° | 95.0° |
| C12 | C10 | C11 | H3 | 53.5° | 60.0° |
| C12 | C10 | C11 | H4 | 66.5° | 60.0° |
| C12 | C10 | C11 | H5 | 173.5° | 180.0° |
| C10 | C12 | H6 | H7 | 120.0° | 120.0° |
| C10 | C12 | H6 | H8 | 120.0° | 120.0° |
| C10 | C12 | H7 | H8 | 120.0° | 120.0° |
| H1 | N2 | C10 | H2 | 166.6° | 145.0° |
| H2 | C10 | C11 | H3 | 63.6° | 180.0° |
| H2 | C10 | C11 | H4 | 176.4° | 60.0° |
| H2 | C10 | C11 | H5 | 56.4° | 60.0° |
| H2 | C10 | C12 | H6 | 62.8° | 60.0° |
| H2 | C10 | C12 | H7 | 57.2° | 180.0° |
| H2 | C10 | C12 | H8 | 177.2° | 60.0° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H6 | C12 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C6 | H16 | 75.6° | 170.0° |
| H9 | C1 | C6 | H17 | 43.3° | 50.1° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| H14 | C7 | C6 | H16 | 59.6° | 170.0° |
| H14 | C7 | C6 | H17 | 59.3° | 70.1° |
| H15 | C7 | C6 | H16 | 59.1° | 70.1° |
| H15 | C7 | C6 | H17 | 178.0° | 49.8° |
| H20 | C20 | C21 | H21 | 4.8° | 0.0° |
| H22 | C25 | H23 | H24 | 120.0° | 120.0° |
| H25 | C23 | C24 | H26 | 1.7° | 0.5° |
