NPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | doub | 1.21Å | 1.25Å | |
| O2 | C3 | sing | 1.35Å | 1.25Å | |
| C3 | C4 | sing | 1.48Å | 1.38Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.39Å | Aromatic |
| O28 | N26 | sing | 1.22Å | 1.21Å | |
| C10 | N19 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| N26 | O27 | doub | 1.22Å | 1.21Å | |
| N26 | C24 | sing | 1.48Å | 1.33Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.42Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | O2 | 124.0° | 120.0° |
| O1 | C3 | C4 | 117.7° | 120.0° |
| O2 | C3 | C4 | 118.2° | 120.0° |
| C3 | O2 | HO2 | 109.5° | 117.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | C9 | 119.5° | 120.0° |
| C5 | C4 | C9 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C4 | C9 | C8 | 119.9° | 120.0° |
| C4 | C9 | H9 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C6 | C7 | C10 | 121.3° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C8 | C7 | C10 | 118.9° | 119.9° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C7 | C10 | N19 | 118.6° | 119.3° |
| C7 | C10 | C11 | 121.3° | 119.3° |
| O28 | N26 | O27 | 119.8° | 120.0° |
| O28 | N26 | C24 | 119.9° | 120.0° |
| N19 | C10 | C11 | 120.1° | 121.4° |
| C10 | N19 | C18 | 122.1° | 122.6° |
| C10 | C11 | C12 | 119.0° | 118.7° |
| C10 | C11 | H11 | 120.5° | 120.6° |
| N19 | C18 | C20 | 118.6° | 119.9° |
| N19 | C18 | C17 | 120.2° | 120.1° |
| O27 | N26 | C24 | 120.3° | 120.0° |
| N26 | C24 | C25 | 119.6° | 120.0° |
| N26 | C24 | C23 | 120.7° | 119.9° |
| C11 | C12 | C17 | 119.7° | 118.6° |
| C11 | C12 | C13 | 121.0° | 122.2° |
| C12 | C11 | H11 | 120.5° | 120.7° |
| C24 | C25 | C20 | 120.3° | 119.9° |
| C25 | C24 | C23 | 119.7° | 120.1° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| C25 | C20 | C18 | 118.8° | 120.2° |
| C25 | C20 | C21 | 119.9° | 119.7° |
| C20 | C25 | H25 | 119.8° | 120.1° |
| C24 | C23 | C22 | 120.1° | 120.3° |
| C24 | C23 | H23 | 120.0° | 119.9° |
| C20 | C18 | C17 | 121.2° | 119.9° |
| C18 | C20 | C21 | 121.2° | 120.1° |
| C18 | C17 | C12 | 118.9° | 118.5° |
| C18 | C17 | N16 | 120.7° | 121.7° |
| C17 | C12 | C13 | 119.3° | 119.2° |
| C12 | C17 | N16 | 120.4° | 119.8° |
| C12 | C13 | C14 | 118.6° | 118.0° |
| C12 | C13 | H13 | 120.7° | 121.0° |
| C20 | C21 | C22 | 119.8° | 119.9° |
| C20 | C21 | H21 | 120.1° | 120.1° |
| C17 | N16 | C15 | 121.6° | 121.3° |
| C13 | C14 | C15 | 119.4° | 119.9° |
| C14 | C13 | H13 | 120.7° | 121.1° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C23 | C22 | C21 | 120.2° | 120.1° |
| C23 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | H23 | 120.0° | 119.8° |
| C22 | C21 | H21 | 120.1° | 120.1° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| N16 | C15 | C14 | 120.8° | 121.8° |
| N16 | C15 | H15 | 119.6° | 119.1° |
| C14 | C15 | H15 | 119.6° | 119.1° |
| C15 | C14 | H14 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | O2 | C4 | 179.3° | 180.0° |
| O1 | C3 | C4 | C5 | 177.7° | 0.1° |
| O1 | C3 | C4 | C9 | 4.0° | 179.7° |
| O1 | C3 | O2 | HO2 | 0.0° | 0.0° |
| O2 | C3 | C4 | C5 | 3.0° | 180.0° |
| O2 | C3 | C4 | C9 | 175.3° | 0.2° |
| C3 | C4 | C5 | C9 | 178.3° | 179.8° |
| C3 | C4 | C5 | C6 | 178.0° | 179.7° |
| C3 | C4 | C9 | C8 | 178.0° | 179.7° |
| C3 | C4 | C5 | H5 | 2.0° | 0.2° |
| C3 | C4 | C9 | H9 | 2.0° | 0.2° |
| C4 | C3 | O2 | HO2 | 179.3° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C9 | C8 | 0.3° | 0.1° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C9 | H9 | 179.7° | 180.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C9 | C8 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | C10 | 178.8° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C10 | 178.9° | 180.0° |
| C6 | C7 | C8 | C10 | 179.1° | 180.0° |
| C6 | C7 | C10 | N19 | 174.0° | 0.0° |
| C6 | C7 | C10 | C11 | 6.8° | 179.7° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C8 | C7 | C10 | N19 | 6.9° | 180.0° |
| C8 | C7 | C10 | C11 | 172.3° | 0.3° |
| C8 | C7 | C6 | H6 | 179.7° | 179.9° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| C7 | C10 | N19 | C11 | 179.2° | 179.7° |
| C7 | C10 | N19 | C18 | 179.3° | 180.0° |
| C7 | C10 | C11 | C12 | 179.1° | 180.0° |
| C10 | C7 | C6 | H6 | 1.2° | 0.1° |
| C7 | C10 | C11 | H11 | 0.8° | 0.0° |
| C10 | C7 | C8 | H8 | 1.1° | 0.0° |
| O28 | N26 | O27 | C24 | 179.9° | 180.0° |
| O28 | N26 | C24 | C25 | 0.3° | 180.0° |
| O28 | N26 | C24 | C23 | 179.9° | 0.0° |
| N19 | C10 | C11 | C12 | 0.0° | 0.2° |
| C10 | N19 | C18 | C20 | 177.4° | 180.0° |
| C10 | N19 | C18 | C17 | 0.2° | 0.1° |
| N19 | C10 | C11 | H11 | 180.0° | 179.8° |
| C11 | C10 | N19 | C18 | 0.1° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C17 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| N19 | C18 | C20 | C25 | 41.9° | 34.7° |
| N19 | C18 | C20 | C17 | 177.5° | 179.9° |
| N19 | C18 | C17 | C12 | 0.2° | 0.2° |
| N19 | C18 | C20 | C21 | 138.4° | 145.0° |
| N19 | C18 | C17 | N16 | 179.9° | 180.0° |
| O27 | N26 | C24 | C25 | 179.9° | 0.0° |
| O27 | N26 | C24 | C23 | 0.3° | 180.0° |
| N26 | C24 | C25 | C23 | 179.6° | 180.0° |
| N26 | C24 | C25 | C20 | 179.5° | 180.0° |
| N26 | C24 | C23 | C22 | 179.7° | 179.8° |
| N26 | C24 | C25 | H25 | 0.4° | 0.1° |
| N26 | C24 | C23 | H23 | 0.3° | 0.0° |
| C11 | C12 | C17 | C18 | 0.0° | 0.2° |
| C11 | C12 | C17 | C13 | 179.8° | 180.0° |
| C11 | C12 | C17 | N16 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 0.3° | 0.1° |
| C24 | C25 | C20 | H25 | 180.0° | 179.9° |
| C24 | C25 | C20 | C18 | 179.5° | 179.9° |
| C24 | C25 | C20 | C21 | 0.2° | 0.2° |
| C25 | C24 | C23 | C22 | 0.1° | 0.3° |
| C25 | C24 | C23 | H23 | 179.9° | 180.0° |
| C20 | C25 | C24 | C23 | 0.1° | 0.1° |
| C25 | C20 | C18 | C21 | 179.7° | 179.7° |
| C25 | C20 | C18 | C17 | 135.6° | 145.2° |
| C25 | C20 | C21 | C22 | 0.2° | 0.2° |
| C25 | C20 | C21 | H21 | 179.8° | 179.8° |
| C24 | C23 | C22 | H23 | 180.0° | 179.8° |
| C24 | C23 | C22 | C21 | 0.1° | 0.2° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C24 | C23 | C22 | H22 | 179.9° | 179.7° |
| C20 | C18 | C17 | C12 | 177.3° | 179.7° |
| C20 | C18 | C17 | N16 | 2.4° | 0.1° |
| C18 | C20 | C21 | C22 | 179.5° | 180.0° |
| C18 | C20 | C25 | H25 | 0.5° | 0.0° |
| C18 | C20 | C21 | H21 | 0.5° | 0.1° |
| C18 | C17 | C12 | N16 | 179.7° | 179.8° |
| C18 | C17 | C12 | C13 | 179.7° | 179.8° |
| C17 | C18 | C20 | C21 | 44.0° | 35.1° |
| C18 | C17 | N16 | C15 | 179.7° | 179.8° |
| C17 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | C17 | N16 | C15 | 0.0° | 0.1° |
| C17 | C12 | C11 | H11 | 179.9° | 180.0° |
| C17 | C12 | C13 | H13 | 180.0° | 180.0° |
| C13 | C12 | C17 | N16 | 0.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | H11 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C21 | C20 | C25 | H25 | 179.8° | 179.7° |
| C20 | C21 | C22 | H22 | 180.0° | 179.9° |
| C17 | N16 | C15 | C14 | 0.1° | 0.1° |
| C17 | N16 | C15 | H15 | 179.9° | 180.0° |
| C13 | C14 | C15 | N16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| N16 | C15 | C14 | H15 | 180.0° | 179.9° |
| N16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H9 | C9 | C8 | H8 | 0.0° | 0.0° |
| H15 | C15 | C14 | H14 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.1° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
