93X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | O50 | sing | 1.43Å | 1.40Å | |
| C29 | C3 | sing | 1.53Å | 1.60Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.34Å | |
| C4 | O5 | doub | 1.21Å | 1.19Å | |
| N1 | C6 | sing | 1.40Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O23 | sing | 1.36Å | 1.40Å | |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| O23 | C24 | sing | 1.43Å | 1.40Å | |
| C9 | O21 | sing | 1.36Å | 1.43Å | |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| C8 | O25 | sing | 1.36Å | 1.40Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| O25 | C26 | sing | 1.43Å | 1.42Å | |
| C2 | C12 | sing | 1.51Å | 1.56Å | |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | O18 | sing | 1.36Å | 1.42Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | O19 | sing | 1.36Å | 1.41Å | |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| O19 | C20 | sing | 1.43Å | 1.41Å | |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | H1 | sing | 1.09Å | 1.10Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| O50 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| O18 | H20 | sing | 0.97Å | 0.95Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å | |
| N1 | C4 | sing | 1.35Å | 1.74Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O50 | C29 | C3 | 109.1° | 109.4° |
| O50 | C29 | H1 | 109.6° | 109.5° |
| O50 | C29 | H2 | 109.6° | 109.5° |
| C29 | O50 | H3 | 109.5° | 113.9° |
| C29 | C3 | C4 | 114.0° | 113.2° |
| C29 | C3 | C2 | 112.6° | 113.3° |
| C3 | C29 | H1 | 109.5° | 109.4° |
| C3 | C29 | H2 | 109.5° | 109.4° |
| C29 | C3 | H4 | 109.2° | 112.6° |
| C4 | C3 | C2 | 97.2° | 89.0° |
| C3 | C4 | O5 | 141.8° | 135.5° |
| C4 | C3 | H4 | 110.4° | 113.3° |
| C3 | C4 | N1 | 82.2° | 88.8° |
| C3 | C2 | N1 | 98.0° | 83.9° |
| C3 | C2 | C12 | 113.4° | 114.1° |
| C2 | C3 | H4 | 113.1° | 113.5° |
| C3 | C2 | H18 | 111.7° | 114.1° |
| O5 | C4 | N1 | 135.9° | 135.6° |
| C6 | N1 | C2 | 143.4° | 130.9° |
| N1 | C6 | C11 | 117.7° | 120.0° |
| N1 | C6 | C7 | 121.8° | 120.0° |
| C6 | N1 | C4 | 134.0° | 130.9° |
| N1 | C2 | C12 | 115.7° | 114.1° |
| N1 | C2 | H18 | 109.4° | 114.1° |
| C2 | N1 | C4 | 82.4° | 98.3° |
| C11 | C6 | C7 | 120.5° | 120.0° |
| C6 | C11 | C10 | 121.0° | 120.1° |
| C6 | C11 | H7 | 119.5° | 119.9° |
| C6 | C7 | C8 | 118.9° | 120.0° |
| C6 | C7 | H17 | 120.5° | 119.9° |
| C11 | C10 | O23 | 117.5° | 120.0° |
| C11 | C10 | C9 | 119.3° | 120.0° |
| C10 | C11 | H7 | 119.5° | 120.0° |
| O23 | C10 | C9 | 123.2° | 120.0° |
| C10 | O23 | C24 | 112.8° | 117.0° |
| C10 | C9 | O21 | 123.9° | 120.0° |
| C10 | C9 | C8 | 118.3° | 120.0° |
| O23 | C24 | H8 | 109.5° | 109.4° |
| O23 | C24 | H9 | 109.5° | 109.5° |
| O23 | C24 | H10 | 109.5° | 109.5° |
| O21 | C9 | C8 | 117.8° | 120.0° |
| C9 | O21 | C22 | 118.4° | 117.0° |
| C9 | C8 | O25 | 120.3° | 120.1° |
| C9 | C8 | C7 | 122.0° | 120.0° |
| O21 | C22 | H11 | 109.5° | 109.5° |
| O21 | C22 | H12 | 109.4° | 109.5° |
| O21 | C22 | H13 | 109.5° | 109.5° |
| O25 | C8 | C7 | 117.7° | 120.0° |
| C8 | O25 | C26 | 110.0° | 117.1° |
| C8 | C7 | H17 | 120.5° | 120.1° |
| O25 | C26 | H14 | 109.5° | 109.5° |
| O25 | C26 | H15 | 109.5° | 109.4° |
| O25 | C26 | H16 | 109.5° | 109.5° |
| C2 | C12 | C17 | 117.4° | 119.9° |
| C2 | C12 | C13 | 121.8° | 120.0° |
| C12 | C2 | H18 | 108.5° | 113.3° |
| C17 | C12 | C13 | 120.8° | 120.1° |
| C12 | C17 | C16 | 120.3° | 120.0° |
| C12 | C17 | H19 | 119.8° | 120.0° |
| C12 | C13 | C14 | 118.7° | 120.2° |
| C12 | C13 | H25 | 120.7° | 119.9° |
| C17 | C16 | O18 | 121.3° | 120.1° |
| C17 | C16 | C15 | 119.2° | 119.9° |
| C16 | C17 | H19 | 119.8° | 120.0° |
| O18 | C16 | C15 | 119.5° | 120.1° |
| C16 | O18 | H20 | 109.5° | 114.0° |
| C16 | C15 | O19 | 116.8° | 120.1° |
| C16 | C15 | C14 | 120.8° | 119.8° |
| O19 | C15 | C14 | 122.3° | 120.1° |
| C15 | O19 | C20 | 115.8° | 117.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H24 | 119.9° | 120.0° |
| O19 | C20 | H21 | 109.5° | 109.4° |
| O19 | C20 | H22 | 109.5° | 109.5° |
| O19 | C20 | H23 | 109.5° | 109.5° |
| C13 | C14 | H24 | 120.0° | 120.0° |
| C14 | C13 | H25 | 120.6° | 119.9° |
| H1 | C29 | H2 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H8 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.5° | 109.4° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H16 | 109.4° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| H21 | C20 | H23 | 109.5° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O50 | C29 | C3 | H1 | 120.0° | 120.0° |
| O50 | C29 | C3 | H2 | 119.9° | 120.0° |
| O50 | C29 | C3 | C4 | 51.9° | 84.5° |
| O50 | C29 | C3 | C2 | 57.6° | 176.0° |
| O50 | C29 | H1 | H2 | 120.2° | 120.1° |
| O50 | C29 | C3 | H4 | 175.9° | 45.6° |
| C29 | C3 | C4 | C2 | 118.7° | 115.0° |
| C29 | C3 | C4 | H4 | 123.4° | 129.8° |
| C29 | C3 | C2 | H4 | 124.4° | 129.9° |
| C29 | C3 | C4 | O5 | 60.4° | 65.1° |
| C29 | C3 | C2 | N1 | 123.4° | 115.0° |
| C29 | C3 | C2 | C12 | 114.1° | 131.3° |
| C3 | C29 | H1 | H2 | 120.1° | 120.0° |
| C3 | C29 | O50 | H3 | 180.0° | 180.0° |
| C29 | C3 | C2 | H18 | 8.8° | 1.3° |
| C29 | C3 | C4 | N1 | 121.8° | 115.0° |
| C4 | C3 | C2 | H4 | 115.8° | 115.1° |
| C3 | C4 | O5 | N1 | 176.9° | 179.8° |
| C3 | C4 | N1 | C6 | 178.6° | 180.0° |
| C4 | C3 | C2 | N1 | 3.5° | 0.0° |
| C4 | C3 | C2 | C12 | 126.1° | 113.7° |
| C4 | C3 | C29 | H1 | 68.0° | 155.5° |
| C4 | C3 | C29 | H2 | 171.9° | 35.5° |
| C4 | C3 | C2 | H18 | 111.0° | 113.7° |
| C2 | C3 | C4 | O5 | 179.1° | 179.9° |
| C3 | C2 | N1 | C6 | 178.0° | 180.0° |
| C3 | C2 | N1 | C12 | 120.8° | 113.7° |
| C3 | C2 | N1 | H18 | 116.4° | 113.7° |
| C3 | C2 | C12 | H18 | 124.6° | 133.0° |
| C3 | C2 | C12 | C17 | 79.4° | 100.0° |
| C3 | C2 | C12 | C13 | 100.8° | 80.2° |
| C2 | C3 | C29 | H1 | 177.5° | 56.0° |
| C2 | C3 | C29 | H2 | 62.3° | 64.0° |
| O5 | C4 | N1 | C6 | 3.4° | 0.1° |
| O5 | C4 | N1 | C2 | 179.2° | 179.9° |
| O5 | C4 | C3 | H4 | 62.9° | 64.6° |
| C6 | N1 | C2 | C4 | 175.0° | 180.0° |
| N1 | C6 | C11 | C7 | 179.3° | 179.8° |
| N1 | C6 | C11 | C10 | 179.6° | 180.0° |
| N1 | C6 | C7 | C8 | 179.4° | 179.7° |
| C6 | N1 | C2 | C12 | 61.2° | 66.2° |
| N1 | C6 | C11 | H7 | 0.5° | 0.0° |
| N1 | C6 | C7 | H17 | 0.6° | 0.0° |
| C6 | N1 | C2 | H18 | 61.7° | 66.3° |
| C2 | N1 | C6 | C11 | 178.9° | 180.0° |
| C2 | N1 | C6 | C7 | 0.3° | 0.3° |
| N1 | C2 | C12 | H18 | 123.3° | 132.9° |
| N1 | C2 | C12 | C17 | 168.5° | 165.8° |
| N1 | C2 | C12 | C13 | 11.3° | 13.9° |
| N1 | C2 | C3 | H4 | 112.3° | 115.1° |
| C6 | C11 | C10 | H7 | 180.0° | 180.0° |
| C6 | C11 | C10 | O23 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C6 | C7 | C8 | 0.1° | 0.5° |
| C11 | C6 | C7 | H17 | 179.8° | 179.8° |
| C11 | C6 | N1 | C4 | 5.9° | 0.1° |
| C7 | C6 | C11 | C10 | 0.3° | 0.2° |
| C6 | C7 | C8 | C9 | 0.1° | 0.6° |
| C6 | C7 | C8 | O25 | 179.8° | 179.8° |
| C6 | C7 | C8 | H17 | 180.0° | 179.7° |
| C7 | C6 | C11 | H7 | 179.8° | 179.7° |
| C7 | C6 | N1 | C4 | 173.4° | 179.7° |
| C11 | C10 | O23 | C9 | 179.7° | 179.9° |
| C11 | C10 | O23 | C24 | 26.3° | 0.0° |
| C11 | C10 | C9 | O21 | 179.4° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| O23 | C10 | C9 | O21 | 0.9° | 0.1° |
| O23 | C10 | C9 | C8 | 179.9° | 180.0° |
| O23 | C10 | C11 | H7 | 0.0° | 0.0° |
| C10 | O23 | C24 | H8 | 180.0° | 60.0° |
| C10 | O23 | C24 | H9 | 60.0° | 60.0° |
| C10 | O23 | C24 | H10 | 60.0° | 180.0° |
| C9 | C10 | O23 | C24 | 153.4° | 179.9° |
| C10 | C9 | O21 | C8 | 179.2° | 179.9° |
| C10 | C9 | O21 | C22 | 35.1° | 90.0° |
| C10 | C9 | C8 | O25 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.4° |
| C9 | C10 | C11 | H7 | 179.7° | 180.0° |
| O23 | C24 | H8 | H9 | 120.0° | 120.0° |
| O23 | C24 | H8 | H10 | 120.0° | 120.0° |
| O23 | C24 | H9 | H10 | 120.0° | 120.0° |
| O21 | C9 | C8 | O25 | 0.5° | 0.1° |
| O21 | C9 | C8 | C7 | 179.3° | 179.7° |
| C9 | O21 | C22 | H11 | 180.0° | 180.0° |
| C9 | O21 | C22 | H12 | 60.0° | 60.0° |
| C9 | O21 | C22 | H13 | 60.0° | 60.0° |
| C8 | C9 | O21 | C22 | 145.7° | 90.0° |
| C9 | C8 | O25 | C7 | 179.9° | 179.6° |
| C9 | C8 | O25 | C26 | 173.5° | 180.0° |
| C9 | C8 | C7 | H17 | 179.9° | 179.7° |
| O21 | C22 | H11 | H12 | 120.0° | 120.1° |
| O21 | C22 | H11 | H13 | 120.0° | 120.0° |
| O21 | C22 | H12 | H13 | 120.0° | 120.0° |
| C8 | O25 | C26 | H14 | 180.0° | 180.0° |
| C8 | O25 | C26 | H15 | 60.0° | 60.0° |
| C8 | O25 | C26 | H16 | 60.0° | 59.9° |
| O25 | C8 | C7 | H17 | 0.2° | 0.1° |
| C7 | C8 | O25 | C26 | 6.6° | 0.4° |
| O25 | C26 | H14 | H15 | 120.1° | 120.0° |
| O25 | C26 | H14 | H16 | 120.0° | 120.0° |
| O25 | C26 | H15 | H16 | 120.0° | 120.0° |
| C2 | C12 | C17 | C13 | 179.8° | 179.7° |
| C2 | C12 | C17 | C16 | 179.9° | 180.0° |
| C2 | C12 | C13 | C14 | 179.9° | 179.7° |
| C12 | C2 | C3 | H4 | 10.3° | 1.4° |
| C2 | C12 | C17 | H19 | 0.1° | 0.0° |
| C2 | C12 | C13 | H25 | 0.1° | 0.1° |
| C12 | C2 | N1 | C4 | 123.9° | 113.7° |
| C12 | C17 | C16 | H19 | 180.0° | 180.0° |
| C12 | C17 | C16 | O18 | 179.9° | 180.0° |
| C12 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C12 | C13 | C14 | 0.3° | 0.5° |
| C17 | C12 | C2 | H18 | 45.3° | 32.9° |
| C17 | C12 | C13 | H25 | 179.7° | 179.7° |
| C13 | C12 | C17 | C16 | 0.3° | 0.3° |
| C12 | C13 | C14 | C15 | 0.1° | 0.5° |
| C12 | C13 | C14 | H25 | 180.0° | 179.8° |
| C13 | C12 | C2 | H18 | 134.5° | 146.8° |
| C13 | C12 | C17 | H19 | 179.7° | 179.8° |
| C12 | C13 | C14 | H24 | 179.9° | 179.7° |
| C17 | C16 | O18 | C15 | 179.8° | 179.9° |
| C17 | C16 | C15 | O19 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | O18 | H20 | 180.0° | 90.0° |
| O18 | C16 | C15 | O19 | 0.5° | 0.1° |
| O18 | C16 | C15 | C14 | 179.9° | 180.0° |
| O18 | C16 | C17 | H19 | 0.1° | 0.1° |
| C16 | C15 | O19 | C14 | 179.3° | 180.0° |
| C16 | C15 | O19 | C20 | 179.2° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.3° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | O18 | H20 | 0.2° | 89.9° |
| C16 | C15 | C14 | H24 | 179.7° | 179.9° |
| O19 | C15 | C14 | C13 | 179.6° | 179.8° |
| C15 | O19 | C20 | H21 | 180.0° | 60.0° |
| C15 | O19 | C20 | H22 | 60.0° | 179.9° |
| C15 | O19 | C20 | H23 | 60.0° | 59.9° |
| O19 | C15 | C14 | H24 | 0.4° | 0.0° |
| C14 | C15 | O19 | C20 | 1.5° | 0.0° |
| C15 | C14 | C13 | H24 | 180.0° | 179.8° |
| C15 | C14 | C13 | H25 | 180.0° | 179.7° |
| O19 | C20 | H21 | H22 | 120.0° | 120.0° |
| O19 | C20 | H21 | H23 | 120.0° | 120.0° |
| O19 | C20 | H22 | H23 | 120.0° | 120.0° |
| H1 | C29 | O50 | H3 | 60.0° | 60.1° |
| H1 | C29 | C3 | H4 | 56.0° | 74.4° |
| H2 | C29 | O50 | H3 | 60.1° | 60.0° |
| H2 | C29 | C3 | H4 | 64.1° | 165.6° |
| H4 | C3 | C2 | H18 | 133.1° | 131.2° |
| H4 | C3 | C4 | N1 | 114.9° | 115.2° |
| H8 | C24 | H9 | H10 | 120.0° | 120.0° |
| H11 | C22 | H12 | H13 | 120.0° | 119.9° |
| H14 | C26 | H15 | H16 | 119.9° | 120.0° |
| H18 | C2 | N1 | C4 | 113.3° | 113.7° |
| H21 | C20 | H22 | H23 | 120.0° | 120.0° |
| H24 | C14 | C13 | H25 | 0.1° | 0.1° |
