9FJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O22 | sing | 1.43Å | 1.45Å | |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| O22 | C20 | sing | 1.36Å | 1.39Å | |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C12 | sing | 1.51Å | 1.50Å | |
| C17 | C16 | sing | 1.38Å | 1.47Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.46Å | 1.45Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| N10 | C1 | sing | 1.39Å | 1.37Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.49Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | O9 | doub | 1.21Å | 1.26Å | |
| C7 | O8 | sing | 1.35Å | 1.26Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| O8 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | O22 | C20 | 118.1° | 117.0° |
| O22 | C23 | H11 | 109.5° | 109.4° |
| O22 | C23 | H12 | 109.4° | 109.4° |
| O22 | C23 | H13 | 109.5° | 109.5° |
| C18 | C19 | C20 | 119.3° | 119.7° |
| C19 | C18 | C17 | 122.3° | 120.6° |
| C19 | C18 | H9 | 118.9° | 119.7° |
| C18 | C19 | H10 | 120.4° | 120.2° |
| C19 | C20 | O22 | 123.1° | 120.2° |
| C19 | C20 | C21 | 120.0° | 119.6° |
| C20 | C19 | H10 | 120.4° | 120.1° |
| C18 | C17 | C12 | 121.9° | 117.7° |
| C18 | C17 | C16 | 117.2° | 119.9° |
| C17 | C18 | H9 | 118.9° | 119.8° |
| O22 | C20 | C21 | 116.9° | 120.2° |
| C20 | C21 | C16 | 121.6° | 120.5° |
| C20 | C21 | H14 | 119.2° | 119.7° |
| C12 | C17 | C16 | 120.8° | 122.5° |
| C17 | C12 | C11 | 110.4° | 109.2° |
| C17 | C12 | C13 | 112.3° | 110.6° |
| C17 | C12 | H8 | 107.5° | 109.3° |
| C17 | C16 | C21 | 119.7° | 119.7° |
| C17 | C16 | C15 | 120.7° | 122.6° |
| C11 | C12 | C13 | 112.1° | 109.3° |
| C12 | C11 | N10 | 114.0° | 109.4° |
| C12 | C11 | H6 | 108.3° | 109.4° |
| C12 | C11 | H7 | 108.3° | 109.4° |
| C11 | C12 | H8 | 107.1° | 109.2° |
| C12 | C13 | C14 | 114.5° | 108.4° |
| C13 | C12 | H8 | 107.2° | 109.3° |
| C12 | C13 | H19 | 108.2° | 109.7° |
| C12 | C13 | H20 | 108.2° | 109.7° |
| C21 | C16 | C15 | 119.5° | 117.7° |
| C16 | C21 | H14 | 119.2° | 119.8° |
| C11 | N10 | C1 | 123.2° | 120.0° |
| C11 | N10 | H5 | 105.9° | 120.1° |
| N10 | C11 | H6 | 108.3° | 109.5° |
| N10 | C11 | H7 | 108.3° | 109.5° |
| C16 | C15 | C14 | 108.7° | 110.7° |
| C16 | C15 | H15 | 109.6° | 109.2° |
| C16 | C15 | H16 | 109.7° | 109.2° |
| N10 | C1 | C2 | 124.5° | 120.6° |
| N10 | C1 | C6 | 119.3° | 120.6° |
| C1 | N10 | H5 | 105.9° | 119.9° |
| C13 | C14 | C15 | 106.1° | 108.4° |
| C13 | C14 | H17 | 110.3° | 109.7° |
| C13 | C14 | H18 | 110.3° | 109.7° |
| C14 | C13 | H19 | 108.2° | 109.7° |
| C14 | C13 | H20 | 108.2° | 109.7° |
| C14 | C15 | H15 | 109.7° | 109.2° |
| C14 | C15 | H16 | 109.7° | 109.2° |
| C15 | C14 | H17 | 110.3° | 109.7° |
| C15 | C14 | H18 | 110.3° | 109.7° |
| C2 | C1 | C6 | 116.2° | 118.8° |
| C1 | C2 | N3 | 123.1° | 120.8° |
| C1 | C2 | H4 | 118.5° | 119.6° |
| C1 | C6 | C7 | 121.0° | 121.0° |
| C1 | C6 | C5 | 117.8° | 118.0° |
| C2 | N3 | C4 | 120.1° | 122.2° |
| N3 | C2 | H4 | 118.5° | 119.6° |
| N3 | C4 | C5 | 121.4° | 121.2° |
| N3 | C4 | H3 | 119.3° | 119.4° |
| C7 | C6 | C5 | 121.2° | 121.0° |
| C6 | C7 | O9 | 116.9° | 120.0° |
| C6 | C7 | O8 | 119.6° | 120.0° |
| C6 | C5 | C4 | 121.4° | 119.1° |
| C6 | C5 | H2 | 119.3° | 120.4° |
| O9 | C7 | O8 | 123.4° | 120.0° |
| C7 | O8 | H1 | 109.5° | 117.0° |
| C4 | C5 | H2 | 119.3° | 120.5° |
| C5 | C4 | H3 | 119.3° | 119.4° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.2° |
| H17 | C14 | H18 | 109.5° | 109.8° |
| H19 | C13 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | O22 | C20 | C19 | 16.4° | 0.0° |
| C23 | O22 | C20 | C21 | 163.9° | 180.0° |
| O22 | C23 | H11 | H12 | 120.0° | 119.9° |
| O22 | C23 | H11 | H13 | 120.0° | 120.0° |
| O22 | C23 | H12 | H13 | 120.0° | 120.0° |
| C18 | C19 | C20 | H10 | 180.0° | 179.9° |
| C19 | C18 | C17 | H9 | 180.0° | 179.9° |
| C18 | C19 | C20 | O22 | 179.0° | 179.8° |
| C18 | C19 | C20 | C21 | 1.3° | 0.2° |
| C19 | C18 | C17 | C12 | 178.4° | 179.7° |
| C19 | C18 | C17 | C16 | 2.2° | 0.2° |
| C20 | C19 | C18 | C17 | 2.6° | 0.1° |
| C19 | C20 | O22 | C21 | 179.7° | 180.0° |
| C19 | C20 | C21 | C16 | 0.2° | 0.0° |
| C20 | C19 | C18 | H9 | 177.4° | 179.9° |
| C19 | C20 | C21 | H14 | 179.8° | 180.0° |
| C18 | C17 | C12 | C16 | 176.0° | 179.9° |
| C18 | C17 | C12 | C11 | 55.2° | 41.9° |
| C18 | C17 | C12 | C13 | 179.0° | 162.1° |
| C18 | C17 | C16 | C21 | 0.6° | 0.4° |
| C18 | C17 | C16 | C15 | 177.2° | 179.2° |
| C18 | C17 | C12 | H8 | 61.3° | 77.6° |
| C17 | C18 | C19 | H10 | 177.4° | 180.0° |
| O22 | C20 | C21 | C16 | 179.5° | 179.9° |
| O22 | C20 | C19 | H10 | 1.0° | 0.1° |
| C20 | O22 | C23 | H11 | 180.0° | 60.0° |
| C20 | O22 | C23 | H12 | 60.0° | 60.0° |
| C20 | O22 | C23 | H13 | 60.0° | 180.0° |
| O22 | C20 | C21 | H14 | 0.5° | 0.1° |
| C20 | C21 | C16 | C17 | 0.6° | 0.4° |
| C20 | C21 | C16 | H14 | 180.0° | 180.0° |
| C20 | C21 | C16 | C15 | 178.4° | 179.3° |
| C21 | C20 | C19 | H10 | 178.7° | 179.9° |
| C17 | C12 | C11 | C13 | 126.0° | 121.1° |
| C17 | C12 | C11 | H8 | 116.8° | 119.4° |
| C17 | C12 | C13 | H8 | 117.8° | 120.3° |
| C12 | C17 | C16 | C21 | 176.8° | 179.5° |
| C17 | C12 | C11 | N10 | 166.4° | 175.3° |
| C12 | C17 | C16 | C15 | 1.0° | 0.9° |
| C17 | C12 | C13 | C14 | 36.6° | 51.2° |
| C17 | C12 | C11 | H6 | 45.7° | 55.3° |
| C17 | C12 | C11 | H7 | 72.9° | 64.7° |
| C12 | C17 | C18 | H9 | 1.6° | 0.3° |
| C17 | C12 | C13 | H19 | 84.2° | 68.6° |
| C17 | C12 | C13 | H20 | 157.3° | 171.0° |
| C16 | C17 | C12 | C11 | 128.8° | 138.2° |
| C16 | C17 | C12 | C13 | 2.9° | 17.9° |
| C17 | C16 | C21 | C15 | 177.9° | 179.6° |
| C17 | C16 | C15 | C14 | 31.3° | 17.8° |
| C16 | C17 | C12 | H8 | 114.7° | 102.4° |
| C16 | C17 | C18 | H9 | 177.8° | 179.7° |
| C17 | C16 | C21 | H14 | 179.4° | 179.7° |
| C17 | C16 | C15 | H15 | 151.1° | 138.1° |
| C17 | C16 | C15 | H16 | 88.7° | 102.5° |
| C11 | C12 | C13 | H8 | 117.2° | 119.5° |
| C12 | C11 | N10 | H6 | 120.7° | 120.0° |
| C12 | C11 | N10 | H7 | 120.7° | 120.0° |
| C12 | C11 | N10 | C1 | 175.0° | 175.2° |
| C11 | C12 | C13 | C14 | 161.5° | 171.5° |
| C12 | C11 | N10 | H5 | 63.2° | 4.8° |
| C12 | C11 | H6 | H7 | 117.9° | 119.9° |
| C11 | C12 | C13 | H19 | 40.8° | 51.7° |
| C11 | C12 | C13 | H20 | 77.8° | 68.8° |
| C13 | C12 | C11 | N10 | 40.4° | 63.7° |
| C12 | C13 | C14 | H19 | 120.7° | 119.8° |
| C12 | C13 | C14 | H20 | 120.7° | 119.7° |
| C12 | C13 | C14 | C15 | 67.7° | 69.9° |
| C13 | C12 | C11 | H6 | 80.2° | 176.3° |
| C13 | C12 | C11 | H7 | 161.1° | 56.3° |
| C12 | C13 | C14 | H17 | 172.8° | 49.8° |
| C12 | C13 | C14 | H18 | 51.7° | 170.4° |
| C12 | C13 | H19 | H20 | 117.7° | 120.5° |
| C21 | C16 | C15 | C14 | 146.6° | 162.5° |
| C21 | C16 | C15 | H15 | 26.7° | 42.2° |
| C21 | C16 | C15 | H16 | 93.5° | 77.2° |
| C11 | N10 | C1 | H5 | 121.8° | 180.0° |
| C11 | N10 | C1 | C2 | 1.4° | 5.4° |
| C11 | N10 | C1 | C6 | 178.1° | 175.0° |
| N10 | C11 | H6 | H7 | 117.9° | 120.1° |
| N10 | C11 | C12 | H8 | 76.8° | 55.8° |
| C16 | C15 | C14 | C13 | 61.2° | 51.1° |
| C16 | C15 | C14 | H15 | 119.9° | 120.3° |
| C16 | C15 | C14 | H16 | 119.9° | 120.3° |
| C15 | C16 | C21 | H14 | 1.6° | 0.7° |
| C16 | C15 | H15 | H16 | 120.3° | 119.4° |
| C16 | C15 | C14 | H17 | 179.3° | 68.6° |
| C16 | C15 | C14 | H18 | 58.3° | 170.8° |
| N10 | C1 | C2 | C6 | 179.5° | 179.5° |
| N10 | C1 | C2 | N3 | 179.6° | 180.0° |
| N10 | C1 | C6 | C7 | 1.3° | 0.2° |
| N10 | C1 | C6 | C5 | 179.4° | 180.0° |
| N10 | C1 | C2 | H4 | 0.3° | 0.2° |
| C1 | N10 | C11 | H6 | 54.3° | 55.2° |
| C1 | N10 | C11 | H7 | 64.3° | 64.9° |
| C13 | C14 | C15 | H17 | 119.5° | 119.7° |
| C13 | C14 | C15 | H18 | 119.5° | 119.7° |
| C14 | C13 | C12 | H8 | 81.3° | 69.1° |
| C13 | C14 | C15 | H15 | 178.9° | 171.4° |
| C13 | C14 | C15 | H16 | 58.7° | 69.2° |
| C13 | C14 | H17 | H18 | 121.6° | 120.5° |
| C14 | C13 | H19 | H20 | 117.7° | 120.5° |
| C14 | C15 | H15 | H16 | 120.4° | 119.4° |
| C15 | C14 | H17 | H18 | 121.5° | 120.6° |
| C15 | C14 | C13 | H19 | 53.0° | 49.9° |
| C15 | C14 | C13 | H20 | 171.6° | 170.4° |
| C1 | C2 | N3 | H4 | 180.0° | 179.8° |
| C1 | C2 | N3 | C4 | 1.0° | 0.2° |
| C2 | C1 | C6 | C7 | 178.2° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | N10 | H5 | 120.5° | 174.6° |
| C6 | C1 | C2 | N3 | 0.9° | 0.5° |
| C1 | C6 | C7 | C5 | 178.0° | 179.7° |
| C1 | C6 | C7 | O9 | 23.1° | 6.0° |
| C1 | C6 | C7 | O8 | 159.6° | 173.7° |
| C1 | C6 | C5 | C4 | 0.9° | 0.3° |
| C1 | C6 | C5 | H2 | 179.1° | 179.8° |
| C6 | C1 | C2 | H4 | 179.1° | 179.7° |
| C6 | C1 | N10 | H5 | 60.1° | 5.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | H3 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.8° | 0.0° |
| N3 | C4 | C5 | H3 | 180.0° | 180.0° |
| N3 | C4 | C5 | H2 | 179.2° | 180.0° |
| C4 | N3 | C2 | H4 | 179.0° | 180.0° |
| C6 | C7 | O9 | O8 | 177.2° | 179.7° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C6 | C7 | O8 | H1 | 177.2° | 179.7° |
| C7 | C6 | C5 | H2 | 1.0° | 0.1° |
| C5 | C6 | C7 | O9 | 154.9° | 174.3° |
| C5 | C6 | C7 | O8 | 22.4° | 6.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H3 | 179.2° | 180.0° |
| O9 | C7 | O8 | H1 | 0.0° | 0.1° |
| H2 | C5 | C4 | H3 | 0.8° | 0.1° |
| H5 | N10 | C11 | H6 | 176.2° | 124.8° |
| H5 | N10 | C11 | H7 | 57.5° | 115.2° |
| H6 | C11 | C12 | H8 | 162.5° | 64.2° |
| H7 | C11 | C12 | H8 | 43.9° | 175.8° |
| H8 | C12 | C13 | H19 | 158.0° | 171.1° |
| H8 | C12 | C13 | H20 | 39.4° | 50.6° |
| H9 | C18 | C19 | H10 | 2.6° | 0.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.1° |
| H15 | C15 | C14 | H17 | 59.4° | 51.7° |
| H15 | C15 | C14 | H18 | 61.6° | 68.9° |
| H16 | C15 | C14 | H17 | 60.8° | 171.1° |
| H16 | C15 | C14 | H18 | 178.2° | 50.5° |
| H17 | C14 | C13 | H19 | 66.4° | 169.6° |
| H17 | C14 | C13 | H20 | 52.1° | 69.9° |
| H18 | C14 | C13 | H19 | 172.5° | 69.9° |
| H18 | C14 | C13 | H20 | 69.0° | 50.6° |
