UJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.35Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.37Å | 1.42Å | Aromatic |
| C17 | N13 | sing | 1.36Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.18Å | |
| N13 | C11 | sing | 1.35Å | 1.44Å | |
| N13 | C14 | sing | 1.36Å | 1.32Å | Aromatic |
| C15 | C18 | sing | 1.46Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.42Å | Aromatic |
| C11 | C05 | sing | 1.47Å | 1.53Å | |
| C18 | F30 | sing | 1.35Å | 1.34Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| O31 | C28 | sing | 1.36Å | 1.40Å | |
| O31 | C32 | sing | 1.43Å | 1.40Å | |
| C29 | C28 | doub | 1.36Å | 1.40Å | Aromatic |
| C29 | C24 | sing | 1.41Å | 1.42Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.37Å | 1.43Å | Aromatic |
| C25 | N10 | sing | 1.36Å | 1.34Å | Aromatic |
| C01 | C02 | sing | 1.41Å | 1.40Å | Aromatic |
| C01 | C08 | sing | 1.47Å | 1.52Å | |
| C28 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.48Å | 1.37Å | Aromatic |
| C02 | O07 | sing | 1.35Å | 1.40Å | |
| N10 | C08 | sing | 1.35Å | 1.44Å | |
| N10 | C22 | sing | 1.36Å | 1.33Å | Aromatic |
| C08 | O09 | doub | 1.21Å | 1.19Å | |
| C27 | C26 | doub | 1.35Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.37Å | 1.43Å | Aromatic |
| C23 | C26 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| O07 | H12 | sing | 0.97Å | 0.95Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C16 | 119.9° | 120.1° |
| C21 | C20 | C19 | 120.7° | 122.6° |
| C21 | C20 | H2 | 119.6° | 118.7° |
| C20 | C21 | H13 | 120.0° | 120.0° |
| C21 | C16 | C17 | 134.0° | 135.5° |
| C21 | C16 | C15 | 119.2° | 118.5° |
| C16 | C21 | H13 | 120.1° | 119.9° |
| C20 | C19 | C18 | 118.8° | 121.8° |
| C19 | C20 | H2 | 119.6° | 118.7° |
| C20 | C19 | H7 | 120.6° | 119.1° |
| C16 | C17 | N13 | 107.4° | 108.6° |
| C17 | C16 | C15 | 106.8° | 106.0° |
| C16 | C17 | H1 | 126.3° | 125.7° |
| C17 | N13 | C11 | 124.1° | 124.7° |
| C17 | N13 | C14 | 111.2° | 110.7° |
| N13 | C17 | H1 | 126.3° | 125.7° |
| C16 | C15 | C18 | 120.4° | 118.2° |
| C16 | C15 | C14 | 106.6° | 106.3° |
| C19 | C18 | C15 | 120.8° | 118.8° |
| C19 | C18 | F30 | 119.4° | 120.6° |
| C18 | C19 | H7 | 120.6° | 119.0° |
| O12 | C11 | N13 | 120.4° | 120.0° |
| O12 | C11 | C05 | 119.9° | 120.0° |
| C11 | N13 | C14 | 124.7° | 124.6° |
| N13 | C11 | C05 | 119.7° | 120.0° |
| N13 | C14 | C15 | 108.0° | 108.5° |
| N13 | C14 | H6 | 126.0° | 125.8° |
| C18 | C15 | C14 | 133.0° | 135.6° |
| C15 | C18 | F30 | 119.8° | 120.6° |
| C15 | C14 | H6 | 126.0° | 125.8° |
| C11 | C05 | C04 | 115.4° | 120.0° |
| C11 | C05 | C06 | 123.7° | 120.0° |
| C04 | C05 | C06 | 120.8° | 120.0° |
| C05 | C04 | C03 | 121.4° | 120.3° |
| C05 | C04 | H10 | 119.3° | 119.9° |
| C05 | C06 | C01 | 117.8° | 119.7° |
| C05 | C06 | H11 | 121.1° | 120.1° |
| C04 | C03 | C02 | 118.1° | 120.2° |
| C04 | C03 | H5 | 121.0° | 119.9° |
| C03 | C04 | H10 | 119.3° | 119.9° |
| C06 | C01 | C02 | 121.0° | 119.8° |
| C06 | C01 | C08 | 122.8° | 120.1° |
| C01 | C06 | H11 | 121.1° | 120.2° |
| C28 | O31 | C32 | 113.3° | 117.1° |
| O31 | C28 | C29 | 120.3° | 119.1° |
| O31 | C28 | C27 | 118.8° | 119.1° |
| O31 | C32 | H15 | 109.5° | 109.4° |
| O31 | C32 | H16 | 109.5° | 109.5° |
| O31 | C32 | H17 | 109.5° | 109.5° |
| C28 | C29 | C24 | 119.4° | 119.5° |
| C29 | C28 | C27 | 120.9° | 121.8° |
| C28 | C29 | H14 | 120.3° | 120.3° |
| C29 | C24 | C25 | 134.1° | 135.2° |
| C29 | C24 | C23 | 119.4° | 118.7° |
| C24 | C29 | H14 | 120.3° | 120.3° |
| C03 | C02 | C01 | 120.7° | 120.0° |
| C03 | C02 | O07 | 118.6° | 120.0° |
| C02 | C03 | H5 | 120.9° | 119.8° |
| C24 | C25 | N10 | 107.6° | 108.5° |
| C25 | C24 | C23 | 106.5° | 106.2° |
| C24 | C25 | H8 | 126.2° | 125.8° |
| C25 | N10 | C08 | 125.2° | 124.7° |
| C25 | N10 | C22 | 111.2° | 110.7° |
| N10 | C25 | H8 | 126.2° | 125.7° |
| C02 | C01 | C08 | 116.0° | 120.1° |
| C01 | C02 | O07 | 120.6° | 120.0° |
| C01 | C08 | N10 | 117.2° | 120.0° |
| C01 | C08 | O09 | 123.2° | 120.0° |
| C28 | C27 | C26 | 119.5° | 121.9° |
| C28 | C27 | H9 | 120.3° | 119.1° |
| C24 | C23 | C22 | 107.0° | 106.1° |
| C24 | C23 | C26 | 120.7° | 118.7° |
| C02 | O07 | H12 | 109.5° | 114.0° |
| C08 | N10 | C22 | 123.6° | 124.6° |
| N10 | C08 | O09 | 119.5° | 120.0° |
| N10 | C22 | C23 | 107.8° | 108.5° |
| N10 | C22 | H3 | 126.1° | 125.8° |
| C27 | C26 | C23 | 120.1° | 119.6° |
| C27 | C26 | H4 | 120.0° | 120.3° |
| C26 | C27 | H9 | 120.2° | 119.0° |
| C22 | C23 | C26 | 132.3° | 135.2° |
| C23 | C22 | H3 | 126.1° | 125.7° |
| C23 | C26 | H4 | 119.9° | 120.2° |
| H15 | C32 | H16 | 109.5° | 109.5° |
| H15 | C32 | H17 | 109.5° | 109.5° |
| H16 | C32 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C16 | H13 | 180.0° | 180.0° |
| C21 | C20 | C19 | H2 | 180.0° | 179.9° |
| C20 | C21 | C16 | C17 | 179.9° | 180.0° |
| C20 | C21 | C16 | C15 | 0.6° | 0.0° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C21 | C20 | C19 | H7 | 179.5° | 180.0° |
| C16 | C21 | C20 | C19 | 0.4° | 0.0° |
| C21 | C16 | C17 | C15 | 179.4° | 180.0° |
| C21 | C16 | C17 | N13 | 179.5° | 180.0° |
| C21 | C16 | C15 | C18 | 0.7° | 0.0° |
| C21 | C16 | C15 | C14 | 179.6° | 180.0° |
| C21 | C16 | C17 | H1 | 0.5° | 0.2° |
| C16 | C21 | C20 | H2 | 179.5° | 179.9° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| C20 | C19 | C18 | C15 | 0.7° | 0.0° |
| C20 | C19 | C18 | F30 | 179.8° | 179.9° |
| C19 | C20 | C21 | H13 | 179.6° | 180.0° |
| C16 | C17 | N13 | H1 | 180.0° | 179.8° |
| C16 | C17 | N13 | C11 | 179.7° | 180.0° |
| C16 | C17 | N13 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | C18 | 179.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C21 | H13 | 0.2° | 0.0° |
| N13 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | N13 | C11 | O12 | 1.5° | 24.4° |
| C17 | N13 | C11 | C14 | 179.7° | 180.0° |
| C17 | N13 | C14 | C15 | 0.1° | 0.0° |
| C17 | N13 | C11 | C05 | 178.1° | 155.6° |
| C17 | N13 | C14 | H6 | 179.9° | 180.0° |
| C16 | C15 | C18 | C19 | 0.8° | 0.0° |
| C16 | C15 | C14 | N13 | 0.1° | 0.0° |
| C16 | C15 | C18 | C14 | 179.5° | 180.0° |
| C16 | C15 | C18 | F30 | 180.0° | 179.9° |
| C15 | C16 | C17 | H1 | 179.9° | 179.8° |
| C16 | C15 | C14 | H6 | 179.9° | 180.0° |
| C15 | C16 | C21 | H13 | 179.5° | 180.0° |
| C19 | C18 | C15 | F30 | 179.2° | 179.9° |
| C19 | C18 | C15 | C14 | 179.6° | 180.0° |
| C18 | C19 | C20 | H2 | 179.5° | 179.9° |
| O12 | C11 | N13 | C05 | 176.5° | 180.0° |
| O12 | C11 | N13 | C14 | 178.8° | 155.6° |
| O12 | C11 | C05 | C04 | 51.8° | 20.1° |
| O12 | C11 | C05 | C06 | 127.7° | 159.6° |
| C11 | N13 | C14 | C15 | 179.7° | 180.0° |
| N13 | C11 | C05 | C04 | 124.7° | 159.9° |
| N13 | C11 | C05 | C06 | 55.7° | 20.4° |
| C11 | N13 | C17 | H1 | 0.3° | 0.2° |
| C11 | N13 | C14 | H6 | 0.4° | 0.0° |
| N13 | C14 | C15 | C18 | 179.7° | 180.0° |
| N13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | N13 | C11 | C05 | 2.3° | 24.4° |
| C14 | N13 | C17 | H1 | 180.0° | 179.8° |
| C18 | C15 | C14 | H6 | 0.3° | 0.0° |
| C15 | C18 | C19 | H7 | 179.3° | 180.0° |
| C14 | C15 | C18 | F30 | 0.5° | 0.0° |
| C11 | C05 | C04 | C06 | 179.6° | 179.7° |
| C11 | C05 | C04 | C03 | 179.5° | 180.0° |
| C11 | C05 | C06 | C01 | 178.6° | 180.0° |
| C11 | C05 | C04 | H10 | 0.5° | 0.2° |
| C11 | C05 | C06 | H11 | 1.4° | 0.3° |
| F30 | C18 | C19 | H7 | 0.2° | 0.1° |
| C05 | C04 | C03 | H10 | 180.0° | 179.8° |
| C04 | C05 | C06 | C01 | 1.9° | 0.3° |
| C05 | C04 | C03 | C02 | 1.2° | 0.0° |
| C05 | C04 | C03 | H5 | 178.8° | 180.0° |
| C04 | C05 | C06 | H11 | 178.1° | 180.0° |
| C06 | C05 | C04 | C03 | 0.9° | 0.3° |
| C05 | C06 | C01 | H11 | 180.0° | 179.7° |
| C05 | C06 | C01 | C02 | 3.3° | 0.0° |
| C05 | C06 | C01 | C08 | 178.5° | 180.0° |
| C06 | C05 | C04 | H10 | 179.1° | 179.9° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 2.6° | 0.3° |
| C04 | C03 | C02 | O07 | 179.3° | 180.0° |
| C06 | C01 | C02 | C03 | 3.7° | 0.3° |
| C06 | C01 | C02 | C08 | 175.5° | 180.0° |
| C06 | C01 | C02 | O07 | 179.6° | 180.0° |
| C06 | C01 | C08 | N10 | 79.7° | 104.3° |
| C06 | C01 | C08 | O09 | 103.8° | 75.6° |
| O31 | C28 | C29 | C27 | 179.6° | 179.9° |
| O31 | C28 | C29 | C24 | 179.8° | 179.9° |
| O31 | C28 | C27 | C26 | 179.9° | 180.0° |
| O31 | C28 | C27 | H9 | 0.1° | 0.0° |
| O31 | C28 | C29 | H14 | 0.2° | 0.1° |
| C28 | O31 | C32 | H15 | 180.0° | 60.0° |
| C28 | O31 | C32 | H16 | 60.0° | 60.0° |
| C28 | O31 | C32 | H17 | 60.0° | 180.0° |
| C32 | O31 | C28 | C29 | 144.0° | 179.9° |
| C32 | O31 | C28 | C27 | 36.3° | 0.0° |
| O31 | C32 | H15 | H16 | 120.0° | 120.0° |
| O31 | C32 | H15 | H17 | 120.0° | 120.0° |
| O31 | C32 | H16 | H17 | 120.0° | 120.0° |
| C28 | C29 | C24 | H14 | 180.0° | 179.8° |
| C28 | C29 | C24 | C25 | 179.8° | 179.9° |
| C28 | C29 | C24 | C23 | 0.1° | 0.2° |
| C29 | C28 | C27 | C26 | 0.2° | 0.1° |
| C29 | C28 | C27 | H9 | 179.8° | 179.9° |
| C29 | C24 | C25 | C23 | 179.9° | 179.8° |
| C29 | C24 | C25 | N10 | 179.1° | 179.8° |
| C24 | C29 | C28 | C27 | 0.1° | 0.2° |
| C29 | C24 | C23 | C22 | 180.0° | 180.0° |
| C29 | C24 | C23 | C26 | 0.3° | 0.1° |
| C29 | C24 | C25 | H8 | 0.9° | 0.2° |
| C03 | C02 | C01 | O07 | 176.7° | 179.7° |
| C03 | C02 | C01 | C08 | 179.2° | 179.7° |
| C02 | C03 | C04 | H10 | 178.8° | 179.8° |
| C03 | C02 | O07 | H12 | 180.0° | 90.0° |
| C24 | C25 | N10 | H8 | 180.0° | 180.0° |
| C24 | C25 | N10 | C08 | 178.8° | 180.0° |
| C24 | C25 | N10 | C22 | 1.4° | 0.2° |
| C25 | C24 | C23 | C22 | 0.1° | 0.2° |
| C25 | C24 | C23 | C26 | 179.7° | 179.9° |
| C25 | C24 | C29 | H14 | 0.2° | 0.3° |
| C25 | N10 | C08 | C01 | 0.0° | 174.9° |
| N10 | C25 | C24 | C23 | 0.8° | 0.0° |
| C25 | N10 | C08 | C22 | 177.0° | 179.9° |
| C25 | N10 | C08 | O09 | 176.6° | 5.0° |
| C25 | N10 | C22 | C23 | 1.5° | 0.3° |
| C25 | N10 | C22 | H3 | 178.5° | 180.0° |
| C02 | C01 | C08 | N10 | 95.7° | 75.7° |
| C02 | C01 | C08 | O09 | 80.8° | 104.4° |
| C01 | C02 | C03 | H5 | 177.4° | 179.8° |
| C02 | C01 | C06 | H11 | 176.7° | 179.7° |
| C01 | C02 | O07 | H12 | 3.3° | 90.3° |
| C08 | C01 | C02 | O07 | 4.2° | 0.0° |
| C01 | C08 | N10 | O09 | 176.6° | 179.9° |
| C01 | C08 | N10 | C22 | 177.0° | 5.0° |
| C08 | C01 | C06 | H11 | 1.6° | 0.3° |
| C28 | C27 | C26 | H9 | 180.0° | 180.0° |
| C28 | C27 | C26 | C23 | 0.1° | 0.0° |
| C28 | C27 | C26 | H4 | 179.9° | 180.0° |
| C27 | C28 | C29 | H14 | 179.9° | 180.0° |
| C24 | C23 | C22 | N10 | 0.9° | 0.3° |
| C24 | C23 | C26 | C27 | 0.1° | 0.0° |
| C24 | C23 | C22 | C26 | 179.7° | 179.9° |
| C24 | C23 | C22 | H3 | 179.1° | 180.0° |
| C24 | C23 | C26 | H4 | 179.9° | 180.0° |
| C23 | C24 | C25 | H8 | 179.2° | 180.0° |
| C23 | C24 | C29 | H14 | 179.9° | 180.0° |
| O07 | C02 | C03 | H5 | 0.7° | 0.0° |
| C08 | N10 | C22 | C23 | 178.8° | 179.9° |
| C08 | N10 | C22 | H3 | 1.1° | 0.1° |
| C08 | N10 | C25 | H8 | 1.2° | 0.0° |
| C22 | N10 | C08 | O09 | 0.4° | 175.1° |
| N10 | C22 | C23 | H3 | 180.0° | 179.7° |
| N10 | C22 | C23 | C26 | 178.8° | 179.8° |
| C22 | N10 | C25 | H8 | 178.6° | 179.9° |
| C27 | C26 | C23 | C22 | 179.8° | 179.9° |
| C27 | C26 | C23 | H4 | 180.0° | 180.0° |
| C22 | C23 | C26 | H4 | 0.2° | 0.1° |
| C26 | C23 | C22 | H3 | 1.2° | 0.1° |
| C23 | C26 | C27 | H9 | 179.9° | 180.0° |
| H2 | C20 | C19 | H7 | 0.5° | 0.1° |
| H2 | C20 | C21 | H13 | 0.4° | 0.1° |
| H4 | C26 | C27 | H9 | 0.1° | 0.0° |
| H5 | C03 | C04 | H10 | 1.2° | 0.2° |
| H15 | C32 | H16 | H17 | 120.0° | 120.0° |
