ZHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | sing | 1.43Å | 1.42Å | |
| O2 | C4 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.48Å | |
| C7 | O4 | sing | 1.43Å | 1.45Å | |
| C6 | O5 | sing | 1.43Å | 1.43Å | |
| C3 | N1 | sing | 1.46Å | 1.45Å | |
| C3 | C8 | sing | 1.53Å | 1.55Å | |
| O5 | C8 | sing | 1.43Å | 1.42Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C8 | O6 | sing | 1.43Å | 1.39Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| O6 | C9 | sing | 1.43Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | O7 | sing | 1.35Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.51Å | Aromatic |
| O7 | C15 | sing | 1.34Å | 1.46Å | Aromatic |
| C16 | C15 | doub | 1.34Å | 1.52Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | C4 | 110.7° | 109.6° |
| O3 | C5 | C6 | 107.4° | 109.6° |
| O3 | C5 | H8 | 110.3° | 109.6° |
| C5 | O3 | H9 | 109.5° | 114.1° |
| O2 | C4 | C5 | 110.8° | 109.6° |
| O2 | C4 | C3 | 110.7° | 109.6° |
| O2 | C4 | H6 | 109.4° | 109.5° |
| C4 | O2 | H7 | 109.5° | 114.1° |
| C4 | C5 | C6 | 110.7° | 109.1° |
| C5 | C4 | C3 | 109.3° | 109.1° |
| C5 | C4 | H6 | 108.2° | 109.5° |
| C4 | C5 | H8 | 108.9° | 109.5° |
| C5 | C6 | C7 | 112.6° | 109.5° |
| C5 | C6 | O5 | 108.6° | 109.4° |
| C6 | C5 | H8 | 108.8° | 109.5° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| C4 | C3 | N1 | 110.7° | 109.5° |
| C4 | C3 | C8 | 109.4° | 109.2° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| C3 | C4 | H6 | 108.3° | 109.5° |
| C6 | C7 | O4 | 111.5° | 109.5° |
| C7 | C6 | O5 | 105.1° | 109.5° |
| C7 | C6 | H10 | 110.1° | 109.5° |
| C6 | C7 | H11 | 108.9° | 109.5° |
| C6 | C7 | H12 | 109.0° | 109.5° |
| O4 | C7 | H11 | 109.0° | 109.5° |
| O4 | C7 | H12 | 109.0° | 109.5° |
| C7 | O4 | H13 | 109.5° | 114.0° |
| C6 | O5 | C8 | 112.6° | 114.1° |
| O5 | C6 | H10 | 110.9° | 109.5° |
| N1 | C3 | C8 | 112.3° | 109.5° |
| C3 | N1 | C2 | 127.0° | 120.0° |
| C3 | N1 | H4 | 116.5° | 120.0° |
| N1 | C3 | H5 | 108.8° | 109.5° |
| C3 | C8 | O5 | 109.4° | 109.4° |
| C3 | C8 | O6 | 108.6° | 109.5° |
| C8 | C3 | H5 | 107.5° | 109.5° |
| C3 | C8 | H14 | 108.6° | 109.4° |
| O5 | C8 | O6 | 109.0° | 109.5° |
| O5 | C8 | H14 | 110.4° | 109.5° |
| N1 | C2 | O1 | 120.5° | 120.0° |
| N1 | C2 | C1 | 117.8° | 120.0° |
| C2 | N1 | H4 | 116.5° | 119.9° |
| C8 | O6 | C9 | 117.2° | 114.0° |
| O6 | C8 | H14 | 110.9° | 109.5° |
| O1 | C2 | C1 | 121.7° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| O6 | C9 | C10 | 112.7° | 109.4° |
| O6 | C9 | H15 | 108.7° | 109.5° |
| O6 | C9 | H16 | 108.6° | 109.5° |
| C9 | C10 | C11 | 119.5° | 109.4° |
| C10 | C9 | H15 | 108.6° | 109.5° |
| C10 | C9 | H16 | 108.6° | 109.5° |
| C9 | C10 | H17 | 106.9° | 109.5° |
| C9 | C10 | H18 | 106.9° | 109.5° |
| C10 | C11 | C12 | 119.3° | 119.8° |
| C10 | C11 | C18 | 122.4° | 119.9° |
| C11 | C10 | H17 | 106.9° | 109.5° |
| C11 | C10 | H18 | 106.9° | 109.5° |
| C11 | C12 | C13 | 123.2° | 120.7° |
| C12 | C11 | C18 | 118.2° | 120.3° |
| C11 | C12 | H19 | 118.4° | 119.7° |
| C12 | C13 | C14 | 116.9° | 119.9° |
| C13 | C12 | H19 | 118.4° | 119.6° |
| C12 | C13 | H20 | 121.5° | 120.1° |
| C11 | C18 | C17 | 119.5° | 119.6° |
| C11 | C18 | H23 | 120.3° | 120.2° |
| C13 | C14 | C17 | 122.1° | 119.3° |
| C13 | C14 | O7 | 124.8° | 133.4° |
| C14 | C13 | H20 | 121.6° | 120.0° |
| C18 | C17 | C14 | 119.9° | 120.2° |
| C18 | C17 | C16 | 131.3° | 134.3° |
| C17 | C18 | H23 | 120.2° | 120.2° |
| C17 | C14 | O7 | 113.0° | 107.3° |
| C14 | C17 | C16 | 108.7° | 105.5° |
| C14 | O7 | C15 | 107.3° | 110.9° |
| C17 | C16 | C15 | 101.7° | 106.2° |
| C17 | C16 | H22 | 129.1° | 127.0° |
| O7 | C15 | C16 | 108.5° | 110.2° |
| O7 | C15 | H21 | 125.7° | 124.9° |
| C16 | C15 | H21 | 125.8° | 124.9° |
| C15 | C16 | H22 | 129.2° | 126.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | C4 | O2 | 64.0° | 63.1° |
| O3 | C5 | C4 | C6 | 118.9° | 120.0° |
| O3 | C5 | C4 | H8 | 121.5° | 120.2° |
| O3 | C5 | C6 | H8 | 119.4° | 120.2° |
| O3 | C5 | C4 | C3 | 173.7° | 176.9° |
| O3 | C5 | C6 | C7 | 65.0° | 62.5° |
| O3 | C5 | C6 | O5 | 179.0° | 177.5° |
| O3 | C5 | C4 | H6 | 56.0° | 57.0° |
| O3 | C5 | C6 | H10 | 57.8° | 57.5° |
| O2 | C4 | C5 | C3 | 122.3° | 120.0° |
| O2 | C4 | C5 | H6 | 120.0° | 120.2° |
| O2 | C4 | C5 | C6 | 177.1° | 176.9° |
| O2 | C4 | C3 | H6 | 119.9° | 120.2° |
| O2 | C4 | C3 | N1 | 59.5° | 63.1° |
| O2 | C4 | C3 | C8 | 176.1° | 176.9° |
| O2 | C4 | C3 | H5 | 59.5° | 57.0° |
| O2 | C4 | C5 | H8 | 57.5° | 57.0° |
| C4 | C5 | C6 | H8 | 119.7° | 119.8° |
| C5 | C4 | C3 | H6 | 117.7° | 119.8° |
| C4 | C5 | C6 | C7 | 174.0° | 177.6° |
| C4 | C5 | C6 | O5 | 58.0° | 57.6° |
| C5 | C4 | C3 | N1 | 178.1° | 176.9° |
| C5 | C4 | C3 | C8 | 53.7° | 56.9° |
| C5 | C4 | C3 | H5 | 62.9° | 63.0° |
| C5 | C4 | O2 | H7 | 180.0° | 60.4° |
| C4 | C5 | O3 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | H10 | 63.1° | 62.4° |
| C6 | C5 | C4 | C3 | 54.7° | 56.9° |
| C5 | C6 | C7 | O5 | 118.1° | 120.0° |
| C5 | C6 | C7 | H10 | 122.5° | 120.0° |
| C5 | C6 | C7 | O4 | 175.1° | 175.0° |
| C5 | C6 | O5 | H10 | 120.2° | 120.0° |
| C5 | C6 | O5 | C8 | 63.5° | 61.1° |
| C6 | C5 | C4 | H6 | 63.0° | 62.9° |
| C6 | C5 | O3 | H9 | 59.0° | 60.3° |
| C5 | C6 | C7 | H11 | 54.8° | 54.9° |
| C5 | C6 | C7 | H12 | 64.6° | 65.0° |
| C4 | C3 | N1 | C8 | 122.7° | 119.7° |
| C4 | C3 | N1 | H5 | 118.4° | 120.2° |
| C4 | C3 | C8 | H5 | 116.9° | 119.9° |
| C4 | C3 | C8 | O5 | 57.6° | 57.5° |
| C4 | C3 | N1 | C2 | 124.6° | 155.3° |
| C4 | C3 | C8 | O6 | 176.4° | 177.6° |
| C4 | C3 | N1 | H4 | 55.4° | 24.8° |
| C3 | C4 | O2 | H7 | 58.5° | 179.9° |
| C3 | C4 | C5 | H8 | 64.8° | 63.0° |
| C4 | C3 | C8 | H14 | 62.9° | 62.4° |
| C6 | C7 | O4 | H11 | 120.3° | 120.0° |
| C6 | C7 | O4 | H12 | 120.3° | 120.0° |
| C7 | C6 | O5 | H10 | 119.0° | 120.0° |
| C7 | C6 | O5 | C8 | 175.8° | 178.8° |
| C7 | C6 | C5 | H8 | 54.4° | 57.7° |
| C6 | C7 | H11 | H12 | 119.0° | 120.0° |
| C6 | C7 | O4 | H13 | 180.0° | 180.0° |
| O4 | C7 | C6 | O5 | 66.9° | 65.0° |
| O4 | C7 | C6 | H10 | 52.6° | 54.9° |
| O4 | C7 | H11 | H12 | 119.1° | 120.0° |
| C6 | O5 | C8 | C3 | 63.7° | 61.1° |
| C6 | O5 | C8 | O6 | 177.7° | 178.9° |
| O5 | C6 | C5 | H8 | 61.6° | 62.3° |
| O5 | C6 | C7 | H11 | 172.8° | 174.9° |
| O5 | C6 | C7 | H12 | 53.4° | 55.0° |
| C6 | O5 | C8 | H14 | 55.8° | 58.8° |
| N1 | C3 | C8 | H5 | 119.7° | 120.1° |
| N1 | C3 | C8 | O5 | 179.0° | 177.5° |
| C3 | N1 | C2 | H4 | 180.0° | 179.9° |
| N1 | C3 | C8 | O6 | 60.1° | 62.5° |
| C3 | N1 | C2 | O1 | 2.0° | 0.1° |
| C3 | N1 | C2 | C1 | 178.4° | 180.0° |
| N1 | C3 | C4 | H6 | 60.4° | 57.1° |
| N1 | C3 | C8 | H14 | 60.5° | 57.5° |
| C3 | C8 | O5 | O6 | 118.6° | 120.0° |
| C3 | C8 | O5 | H14 | 119.4° | 119.9° |
| C8 | C3 | N1 | C2 | 112.7° | 84.9° |
| C3 | C8 | O6 | H14 | 119.2° | 120.0° |
| C3 | C8 | O6 | C9 | 158.2° | 175.0° |
| C8 | C3 | N1 | H4 | 67.3° | 95.0° |
| C8 | C3 | C4 | H6 | 64.0° | 62.9° |
| O5 | C8 | O6 | H14 | 121.7° | 120.1° |
| O5 | C8 | O6 | C9 | 82.7° | 65.1° |
| O5 | C8 | C3 | H5 | 59.3° | 62.4° |
| C8 | O5 | C6 | H10 | 56.8° | 58.9° |
| N1 | C2 | O1 | C1 | 179.5° | 179.9° |
| N1 | C2 | C1 | H1 | 179.6° | 180.0° |
| N1 | C2 | C1 | H2 | 59.5° | 59.9° |
| N1 | C2 | C1 | H3 | 60.4° | 60.1° |
| C2 | N1 | C3 | H5 | 6.2° | 35.2° |
| C8 | O6 | C9 | C10 | 85.5° | 180.0° |
| O6 | C8 | C3 | H5 | 59.5° | 57.6° |
| C8 | O6 | C9 | H15 | 35.0° | 60.0° |
| C8 | O6 | C9 | H16 | 154.1° | 60.0° |
| O1 | C2 | C1 | H1 | 0.0° | 0.1° |
| O1 | C2 | C1 | H2 | 120.0° | 120.0° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| O1 | C2 | N1 | H4 | 178.0° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H4 | 1.5° | 0.1° |
| O6 | C9 | C10 | H15 | 120.5° | 120.0° |
| O6 | C9 | C10 | H16 | 120.5° | 120.0° |
| O6 | C9 | C10 | C11 | 53.5° | 180.0° |
| C9 | O6 | C8 | H14 | 39.0° | 55.0° |
| O6 | C9 | H15 | H16 | 118.5° | 120.0° |
| O6 | C9 | C10 | H17 | 67.9° | 60.0° |
| O6 | C9 | C10 | H18 | 174.9° | 60.0° |
| C9 | C10 | C11 | H17 | 121.4° | 120.0° |
| C9 | C10 | C11 | H18 | 121.4° | 120.0° |
| C9 | C10 | C11 | C12 | 156.2° | 89.8° |
| C9 | C10 | C11 | C18 | 28.0° | 89.9° |
| C10 | C9 | H15 | H16 | 118.5° | 120.1° |
| C9 | C10 | H17 | H18 | 115.4° | 120.1° |
| C10 | C11 | C12 | C18 | 175.9° | 179.7° |
| C10 | C11 | C12 | C13 | 177.6° | 180.0° |
| C10 | C11 | C18 | C17 | 179.6° | 179.7° |
| C11 | C10 | C9 | H15 | 174.0° | 60.0° |
| C11 | C10 | C9 | H16 | 67.0° | 60.0° |
| C11 | C10 | H17 | H18 | 115.5° | 120.0° |
| C10 | C11 | C12 | H19 | 2.4° | 0.0° |
| C10 | C11 | C18 | H23 | 0.4° | 0.1° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C18 | C17 | 3.9° | 0.6° |
| C12 | C11 | C10 | H17 | 34.8° | 150.3° |
| C12 | C11 | C10 | H18 | 82.4° | 30.3° |
| C11 | C12 | C13 | H20 | 179.8° | 180.0° |
| C12 | C11 | C18 | H23 | 176.1° | 179.8° |
| C13 | C12 | C11 | C18 | 1.7° | 0.3° |
| C12 | C13 | C14 | H20 | 180.0° | 179.9° |
| C12 | C13 | C14 | C17 | 0.8° | 0.0° |
| C12 | C13 | C14 | O7 | 175.8° | 180.0° |
| C11 | C18 | C17 | H23 | 180.0° | 179.6° |
| C11 | C18 | C17 | C14 | 4.6° | 0.6° |
| C11 | C18 | C17 | C16 | 177.1° | 179.8° |
| C18 | C11 | C10 | H17 | 149.5° | 30.0° |
| C18 | C11 | C10 | H18 | 93.4° | 150.0° |
| C18 | C11 | C12 | H19 | 178.3° | 179.7° |
| C13 | C14 | C17 | C18 | 3.0° | 0.3° |
| C13 | C14 | C17 | O7 | 175.6° | 180.0° |
| C13 | C14 | C17 | C16 | 178.3° | 180.0° |
| C13 | C14 | O7 | C15 | 177.2° | 180.0° |
| C14 | C13 | C12 | H19 | 179.8° | 180.0° |
| C18 | C17 | C14 | C16 | 178.7° | 179.7° |
| C18 | C17 | C14 | O7 | 178.6° | 179.7° |
| C18 | C17 | C16 | C15 | 175.6° | 179.6° |
| C18 | C17 | C16 | H22 | 4.4° | 0.4° |
| C17 | C14 | O7 | C15 | 7.4° | 0.0° |
| C14 | C17 | C16 | C15 | 2.9° | 0.0° |
| C17 | C14 | C13 | H20 | 179.2° | 179.9° |
| C14 | C17 | C16 | H22 | 177.1° | 180.0° |
| C14 | C17 | C18 | H23 | 175.4° | 179.7° |
| O7 | C14 | C17 | C16 | 2.7° | 0.1° |
| C14 | O7 | C15 | C16 | 9.1° | 0.0° |
| O7 | C14 | C13 | H20 | 4.2° | 0.0° |
| C14 | O7 | C15 | H21 | 170.9° | 180.0° |
| C17 | C16 | C15 | O7 | 7.1° | 0.0° |
| C17 | C16 | C15 | H22 | 180.0° | 179.9° |
| C17 | C16 | C15 | H21 | 172.9° | 180.0° |
| C16 | C17 | C18 | H23 | 2.9° | 0.2° |
| O7 | C15 | C16 | H21 | 180.0° | 180.0° |
| O7 | C15 | C16 | H22 | 172.8° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | N1 | C3 | H5 | 173.8° | 144.9° |
| H5 | C3 | C4 | H6 | 179.4° | 177.2° |
| H5 | C3 | C8 | H14 | 179.8° | 177.7° |
| H6 | C4 | O2 | H7 | 60.7° | 59.7° |
| H6 | C4 | C5 | H8 | 177.4° | 177.2° |
| H8 | C5 | O3 | H9 | 59.4° | 59.9° |
| H8 | C5 | C6 | H10 | 177.2° | 177.7° |
| H10 | C6 | C7 | H11 | 67.7° | 65.1° |
| H10 | C6 | C7 | H12 | 172.9° | 175.0° |
| H11 | C7 | O4 | H13 | 59.7° | 60.0° |
| H12 | C7 | O4 | H13 | 59.7° | 60.0° |
| H15 | C9 | C10 | H17 | 52.6° | 180.0° |
| H15 | C9 | C10 | H18 | 64.6° | 60.0° |
| H16 | C9 | C10 | H17 | 171.6° | 60.0° |
| H16 | C9 | C10 | H18 | 54.4° | 180.0° |
| H19 | C12 | C13 | H20 | 0.2° | 0.0° |
| H21 | C15 | C16 | H22 | 7.1° | 0.1° |
