3OZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C1 | sing | 1.40Å | 1.43Å | |
| C3 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | CL8 | sing | 1.74Å | 1.72Å | |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | CL7 | sing | 1.74Å | 1.73Å | |
| C10 | N9 | sing | 1.35Å | 1.39Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| O12 | C10 | doub | 1.21Å | 1.21Å | |
| C13 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | N16 | sing | 1.48Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | N16 | sing | 1.48Å | 1.50Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N16 | C17 | sing | 1.47Å | 1.48Å | |
| C17 | C26 | sing | 1.51Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C28 | sing | 1.51Å | 1.51Å | |
| C25 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | O29 | sing | 1.36Å | 1.37Å | |
| C26 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| O29 | C30 | sing | 1.43Å | 1.43Å | |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| O33 | C31 | doub | 1.21Å | 1.36Å | |
| O32 | C31 | sing | 1.34Å | 1.21Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C1 | C3 | 124.4° | 120.1° |
| N9 | C1 | C2 | 117.8° | 120.0° |
| C1 | N9 | C10 | 128.6° | 120.0° |
| C1 | N9 | HN9 | 115.7° | 120.1° |
| C3 | C1 | C2 | 117.8° | 119.9° |
| C1 | C3 | C5 | 120.6° | 120.0° |
| C1 | C3 | H3 | 119.7° | 120.0° |
| C1 | C2 | CL8 | 120.4° | 120.1° |
| C1 | C2 | C4 | 121.6° | 119.9° |
| CL8 | C2 | C4 | 118.0° | 120.0° |
| C2 | C4 | C6 | 120.3° | 120.1° |
| C2 | C4 | H4 | 119.8° | 119.9° |
| C5 | C3 | H3 | 119.7° | 120.0° |
| C3 | C5 | C6 | 120.6° | 120.0° |
| C3 | C5 | H5 | 119.7° | 120.0° |
| C6 | C4 | H4 | 119.8° | 120.0° |
| C4 | C6 | C5 | 119.1° | 120.1° |
| C4 | C6 | CL7 | 119.5° | 120.0° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | CL7 | 121.4° | 119.9° |
| C10 | N9 | HN9 | 115.7° | 120.0° |
| N9 | C10 | C11 | 119.5° | 120.1° |
| N9 | C10 | O12 | 122.5° | 120.0° |
| C11 | C10 | O12 | 118.0° | 119.9° |
| C10 | C11 | C13 | 113.8° | 110.2° |
| C10 | C11 | N16 | 107.4° | 110.3° |
| C10 | C11 | H11 | 107.3° | 110.2° |
| C13 | C11 | N16 | 107.2° | 105.6° |
| C13 | C11 | H11 | 107.5° | 110.2° |
| C11 | C13 | C18 | 129.3° | 131.7° |
| C11 | C13 | C14 | 109.2° | 108.3° |
| N16 | C11 | H11 | 113.9° | 110.2° |
| C11 | N16 | C15 | 105.9° | 103.9° |
| C11 | N16 | C17 | 111.9° | 111.0° |
| C18 | C13 | C14 | 121.5° | 120.0° |
| C13 | C18 | C19 | 117.9° | 120.0° |
| C13 | C18 | H18 | 121.1° | 120.0° |
| C13 | C14 | C21 | 121.5° | 120.0° |
| C13 | C14 | C15 | 110.7° | 108.2° |
| C21 | C14 | C15 | 127.8° | 131.8° |
| C14 | C21 | C20 | 118.2° | 120.1° |
| C14 | C21 | H21 | 120.9° | 120.0° |
| C14 | C15 | N16 | 105.4° | 105.7° |
| C14 | C15 | H15 | 110.8° | 110.2° |
| C14 | C15 | H15A | 110.8° | 110.3° |
| N16 | C15 | H15 | 110.9° | 110.2° |
| N16 | C15 | H15A | 110.8° | 110.2° |
| C15 | N16 | C17 | 116.0° | 111.0° |
| H15 | C15 | H15A | 108.1° | 110.2° |
| N16 | C17 | C26 | 110.9° | 109.5° |
| N16 | C17 | H17 | 109.0° | 109.5° |
| N16 | C17 | H17A | 109.0° | 109.4° |
| C26 | C17 | H17 | 109.0° | 109.5° |
| C26 | C17 | H17A | 109.0° | 109.5° |
| C17 | C26 | C24 | 121.2° | 119.9° |
| C17 | C26 | C27 | 119.1° | 120.0° |
| H17 | C17 | H17A | 110.0° | 109.4° |
| C19 | C18 | H18 | 121.0° | 120.0° |
| C18 | C19 | C20 | 120.9° | 120.0° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.9° | 120.0° |
| C24 | C22 | C23 | 120.3° | 120.0° |
| C24 | C22 | C28 | 119.2° | 120.0° |
| C22 | C24 | C26 | 119.9° | 120.1° |
| C22 | C24 | H24 | 120.0° | 120.0° |
| C23 | C22 | C28 | 120.5° | 120.0° |
| C22 | C23 | C25 | 119.1° | 119.9° |
| C22 | C23 | O29 | 121.0° | 120.1° |
| C22 | C28 | H28 | 109.5° | 109.5° |
| C22 | C28 | H28A | 109.5° | 109.4° |
| C22 | C28 | H28B | 109.5° | 109.5° |
| C25 | C23 | O29 | 119.9° | 120.0° |
| C23 | C25 | C27 | 120.5° | 120.0° |
| C23 | C25 | H25 | 119.8° | 120.0° |
| C23 | O29 | C30 | 121.2° | 117.0° |
| C26 | C24 | H24 | 120.1° | 120.0° |
| C24 | C26 | C27 | 119.6° | 120.1° |
| C27 | C25 | H25 | 119.8° | 120.1° |
| C25 | C27 | C26 | 120.5° | 120.0° |
| C25 | C27 | H27 | 119.7° | 120.0° |
| C26 | C27 | H27 | 119.7° | 120.0° |
| H28 | C28 | H28A | 109.4° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| O29 | C30 | C31 | 112.6° | 109.5° |
| O29 | C30 | H30 | 108.5° | 109.5° |
| O29 | C30 | H30A | 108.4° | 109.5° |
| C31 | C30 | H30 | 108.4° | 109.5° |
| C31 | C30 | H30A | 108.5° | 109.5° |
| C30 | C31 | O33 | 119.3° | 120.0° |
| C30 | C31 | O32 | 121.0° | 120.0° |
| H30 | C30 | H30A | 110.5° | 109.4° |
| O33 | C31 | O32 | 119.7° | 120.0° |
| C31 | O32 | HO32 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C1 | C3 | C2 | 179.8° | 179.6° |
| N9 | C1 | C2 | CL8 | 0.1° | 0.4° |
| N9 | C1 | C2 | C4 | 179.8° | 179.7° |
| N9 | C1 | C3 | C5 | 179.8° | 179.7° |
| N9 | C1 | C3 | H3 | 0.2° | 0.3° |
| C1 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C1 | N9 | C10 | C11 | 179.8° | 175.5° |
| C1 | N9 | C10 | O12 | 1.2° | 4.5° |
| C3 | C1 | C2 | CL8 | 179.9° | 180.0° |
| C3 | C1 | C2 | C4 | 0.4° | 0.1° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.2° | 0.1° |
| C1 | C3 | C5 | H5 | 179.8° | 179.9° |
| C3 | C1 | N9 | C10 | 2.9° | 34.8° |
| C3 | C1 | N9 | HN9 | 177.1° | 145.3° |
| C1 | C2 | CL8 | C4 | 179.8° | 179.9° |
| C2 | C1 | C3 | C5 | 0.4° | 0.1° |
| C2 | C1 | C3 | H3 | 179.6° | 179.9° |
| C1 | C2 | C4 | C6 | 0.2° | 0.1° |
| C1 | C2 | C4 | H4 | 179.8° | 179.9° |
| C2 | C1 | N9 | C10 | 177.3° | 145.6° |
| C2 | C1 | N9 | HN9 | 2.7° | 34.4° |
| CL8 | C2 | C4 | C6 | 179.9° | 180.0° |
| CL8 | C2 | C4 | H4 | 0.1° | 0.0° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | C5 | 0.0° | 0.1° |
| C2 | C4 | C6 | CL7 | 179.8° | 180.0° |
| C3 | C5 | C6 | C4 | 0.0° | 0.0° |
| C3 | C5 | C6 | H5 | 180.0° | 180.0° |
| C3 | C5 | C6 | CL7 | 179.8° | 180.0° |
| H3 | C3 | C5 | C6 | 179.8° | 180.0° |
| H3 | C3 | C5 | H5 | 0.2° | 0.1° |
| C4 | C6 | C5 | CL7 | 179.8° | 179.9° |
| C4 | C6 | C5 | H5 | 180.0° | 179.9° |
| H4 | C4 | C6 | C5 | 180.0° | 180.0° |
| H4 | C4 | C6 | CL7 | 0.2° | 0.0° |
| H5 | C5 | C6 | CL7 | 0.2° | 0.0° |
| N9 | C10 | C11 | O12 | 178.6° | 180.0° |
| N9 | C10 | C11 | C13 | 111.3° | 63.7° |
| N9 | C10 | C11 | N16 | 130.2° | 180.0° |
| N9 | C10 | C11 | H11 | 7.4° | 58.1° |
| HN9 | N9 | C10 | C11 | 0.2° | 4.4° |
| HN9 | N9 | C10 | O12 | 178.7° | 175.5° |
| C10 | C11 | C13 | N16 | 118.6° | 119.1° |
| C10 | C11 | C13 | H11 | 118.6° | 121.8° |
| C10 | C11 | N16 | H11 | 118.6° | 121.9° |
| C10 | C11 | C13 | C18 | 69.9° | 78.4° |
| C10 | C11 | C13 | C14 | 111.0° | 101.5° |
| C10 | C11 | N16 | C15 | 110.5° | 91.4° |
| C10 | C11 | N16 | C17 | 122.3° | 149.2° |
| O12 | C10 | C11 | C13 | 70.0° | 116.2° |
| O12 | C10 | C11 | N16 | 48.4° | 0.0° |
| O12 | C10 | C11 | H11 | 171.2° | 121.9° |
| C13 | C11 | N16 | H11 | 118.8° | 119.1° |
| C11 | C13 | C18 | C14 | 178.9° | 179.9° |
| C11 | C13 | C14 | C21 | 179.8° | 180.0° |
| C11 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C11 | N16 | C15 | 12.1° | 27.6° |
| C13 | C11 | N16 | C17 | 115.1° | 91.8° |
| C11 | C13 | C18 | C19 | 179.6° | 180.0° |
| C11 | C13 | C18 | H18 | 0.4° | 0.1° |
| N16 | C11 | C13 | C18 | 171.5° | 162.5° |
| N16 | C11 | C13 | C14 | 7.5° | 17.6° |
| C11 | N16 | C15 | C14 | 12.0° | 27.6° |
| C11 | N16 | C15 | C17 | 124.7° | 119.4° |
| C11 | N16 | C15 | H15 | 108.0° | 91.4° |
| C11 | N16 | C15 | H15A | 132.0° | 146.7° |
| C11 | N16 | C17 | C26 | 138.3° | 170.0° |
| C11 | N16 | C17 | H17 | 101.7° | 70.0° |
| C11 | N16 | C17 | H17A | 18.3° | 49.9° |
| H11 | C11 | C13 | C18 | 48.7° | 43.5° |
| H11 | C11 | C13 | C14 | 130.3° | 136.6° |
| H11 | C11 | N16 | C15 | 130.9° | 146.7° |
| H11 | C11 | N16 | C17 | 3.6° | 27.3° |
| C18 | C13 | C14 | C21 | 0.7° | 0.1° |
| C18 | C13 | C14 | C15 | 179.4° | 180.0° |
| C13 | C18 | C19 | H18 | 180.0° | 179.9° |
| C13 | C18 | C19 | C20 | 0.4° | 0.0° |
| C13 | C18 | C19 | H19 | 179.6° | 179.9° |
| C13 | C14 | C21 | C15 | 179.8° | 179.9° |
| C13 | C14 | C15 | N16 | 7.9° | 17.5° |
| C13 | C14 | C15 | H15 | 112.1° | 101.6° |
| C13 | C14 | C15 | H15A | 127.9° | 136.5° |
| C14 | C13 | C18 | C19 | 0.7° | 0.1° |
| C14 | C13 | C18 | H18 | 179.3° | 180.0° |
| C13 | C14 | C21 | C20 | 0.3° | 0.1° |
| C13 | C14 | C21 | H21 | 179.7° | 179.9° |
| C21 | C14 | C15 | N16 | 172.2° | 162.5° |
| C21 | C14 | C15 | H15 | 67.7° | 78.5° |
| C21 | C14 | C15 | H15A | 52.3° | 43.4° |
| C14 | C21 | C20 | C19 | 0.0° | 0.0° |
| C14 | C21 | C20 | H21 | 180.0° | 180.0° |
| C14 | C21 | C20 | H20 | 180.0° | 179.9° |
| C14 | C15 | N16 | H15 | 120.0° | 119.0° |
| C14 | C15 | N16 | H15A | 120.0° | 119.1° |
| C14 | C15 | H15 | H15A | 121.6° | 121.9° |
| C14 | C15 | N16 | C17 | 112.7° | 91.8° |
| C15 | C14 | C21 | C20 | 179.8° | 180.0° |
| C15 | C14 | C21 | H21 | 0.2° | 0.0° |
| N16 | C15 | H15 | H15A | 121.7° | 121.9° |
| C15 | N16 | C17 | C26 | 100.1° | 75.0° |
| C15 | N16 | C17 | H17 | 19.9° | 45.1° |
| C15 | N16 | C17 | H17A | 139.9° | 165.0° |
| H15 | C15 | N16 | C17 | 127.3° | 149.2° |
| H15A | C15 | N16 | C17 | 7.3° | 27.3° |
| N16 | C17 | C26 | H17 | 120.0° | 120.0° |
| N16 | C17 | C26 | H17A | 120.0° | 120.0° |
| N16 | C17 | H17 | H17A | 119.4° | 119.9° |
| N16 | C17 | C26 | C24 | 126.6° | 90.0° |
| N16 | C17 | C26 | C27 | 52.4° | 90.0° |
| C26 | C17 | H17 | H17A | 119.4° | 120.0° |
| C17 | C26 | C24 | C22 | 179.6° | 180.0° |
| C17 | C26 | C24 | C27 | 178.9° | 180.0° |
| C17 | C26 | C24 | H24 | 0.4° | 0.0° |
| C17 | C26 | C27 | C25 | 179.6° | 179.7° |
| C17 | C26 | C27 | H27 | 0.4° | 0.1° |
| H17 | C17 | C26 | C24 | 113.4° | 30.0° |
| H17 | C17 | C26 | C27 | 67.6° | 150.0° |
| H17A | C17 | C26 | C24 | 6.6° | 150.0° |
| H17A | C17 | C26 | C27 | 172.4° | 30.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| H18 | C18 | C19 | C20 | 179.7° | 180.0° |
| H18 | C18 | C19 | H19 | 0.4° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 179.9° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| C24 | C22 | C23 | C28 | 179.7° | 179.8° |
| C24 | C22 | C23 | C25 | 0.3° | 0.2° |
| C24 | C22 | C23 | O29 | 179.7° | 179.8° |
| C22 | C24 | C26 | H24 | 180.0° | 180.0° |
| C22 | C24 | C26 | C27 | 0.6° | 0.0° |
| C24 | C22 | C28 | H28 | 89.9° | 90.2° |
| C24 | C22 | C28 | H28A | 150.1° | 29.7° |
| C24 | C22 | C28 | H28B | 30.1° | 149.7° |
| C22 | C23 | C25 | O29 | 179.4° | 180.0° |
| C23 | C22 | C24 | C26 | 0.5° | 0.3° |
| C23 | C22 | C24 | H24 | 179.5° | 179.8° |
| C22 | C23 | C25 | C27 | 0.3° | 0.0° |
| C22 | C23 | C25 | H25 | 179.7° | 180.0° |
| C23 | C22 | C28 | H28 | 89.8° | 90.0° |
| C23 | C22 | C28 | H28A | 30.2° | 150.0° |
| C23 | C22 | C28 | H28B | 150.2° | 30.0° |
| C22 | C23 | O29 | C30 | 134.5° | 180.0° |
| C28 | C22 | C23 | C25 | 180.0° | 180.0° |
| C28 | C22 | C23 | O29 | 0.6° | 0.0° |
| C28 | C22 | C24 | C26 | 179.8° | 180.0° |
| C28 | C22 | C24 | H24 | 0.2° | 0.0° |
| C22 | C28 | H28 | H28A | 120.0° | 119.9° |
| C22 | C28 | H28 | H28B | 120.0° | 120.0° |
| C22 | C28 | H28A | H28B | 120.0° | 120.0° |
| C23 | C25 | C27 | H25 | 180.0° | 180.0° |
| C23 | C25 | C27 | C26 | 0.4° | 0.2° |
| C23 | C25 | C27 | H27 | 179.6° | 179.9° |
| C25 | C23 | O29 | C30 | 46.0° | 0.0° |
| O29 | C23 | C25 | C27 | 179.7° | 180.0° |
| O29 | C23 | C25 | H25 | 0.3° | 0.0° |
| C23 | O29 | C30 | C31 | 91.4° | 180.0° |
| C23 | O29 | C30 | H30 | 148.6° | 60.0° |
| C23 | O29 | C30 | H30A | 28.6° | 59.9° |
| C24 | C26 | C27 | C25 | 0.6° | 0.2° |
| C24 | C26 | C27 | H27 | 179.4° | 179.9° |
| H24 | C24 | C26 | C27 | 179.3° | 180.0° |
| C25 | C27 | C26 | H27 | 180.0° | 179.8° |
| H25 | C25 | C27 | C26 | 179.5° | 179.8° |
| H25 | C25 | C27 | H27 | 0.5° | 0.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| O29 | C30 | C31 | H30 | 120.0° | 120.0° |
| O29 | C30 | C31 | H30A | 120.0° | 120.0° |
| O29 | C30 | H30 | H30A | 118.7° | 120.0° |
| O29 | C30 | C31 | O33 | 7.4° | 0.0° |
| O29 | C30 | C31 | O32 | 171.9° | 180.0° |
| C31 | C30 | H30 | H30A | 118.7° | 120.0° |
| C30 | C31 | O33 | O32 | 179.3° | 180.0° |
| C30 | C31 | O32 | HO32 | 179.3° | 180.0° |
| H30 | C30 | C31 | O33 | 112.6° | 120.0° |
| H30 | C30 | C31 | O32 | 68.1° | 59.9° |
| H30A | C30 | C31 | O33 | 127.4° | 120.0° |
| H30A | C30 | C31 | O32 | 51.9° | 60.0° |
| O33 | C31 | O32 | HO32 | 0.0° | 0.0° |
