OU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C01 | sing | 1.36Å | 1.39Å | |
| O09 | C02 | sing | 1.36Å | 1.39Å | |
| C01 | C02 | doub | 1.40Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.41Å | |
| C06 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.37Å | Aromatic |
| C05 | C12 | sing | 1.47Å | 1.36Å | |
| C04 | N10 | sing | 1.36Å | 1.33Å | |
| O13 | C12 | doub | 1.22Å | 1.19Å | |
| C12 | N14 | sing | 1.35Å | 1.34Å | |
| N10 | C11 | doub | 1.30Å | 1.35Å | |
| N14 | C11 | sing | 1.36Å | 1.36Å | |
| N14 | C19 | sing | 1.40Å | 1.44Å | |
| C11 | C15 | sing | 1.51Å | 1.54Å | |
| C19 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.51Å | 1.52Å | |
| C22 | F25 | sing | 1.35Å | 1.37Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| O07 | H17 | sing | 0.97Å | 0.95Å | |
| O08 | H18 | sing | 0.97Å | 0.95Å | |
| O09 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C01 | C02 | 119.3° | 119.9° |
| O08 | C01 | C06 | 120.4° | 119.8° |
| C01 | O08 | H18 | 109.5° | 114.0° |
| O09 | C02 | C01 | 119.4° | 119.6° |
| O09 | C02 | C03 | 119.7° | 119.7° |
| C02 | O09 | H19 | 109.5° | 114.0° |
| C02 | C01 | C06 | 120.2° | 120.3° |
| C01 | C02 | C03 | 120.9° | 120.7° |
| C01 | C06 | O07 | 117.6° | 120.3° |
| C01 | C06 | C05 | 119.1° | 119.5° |
| C02 | C03 | C04 | 119.3° | 119.9° |
| C02 | C03 | H11 | 120.3° | 120.0° |
| O07 | C06 | C05 | 123.3° | 120.3° |
| C06 | O07 | H17 | 109.5° | 114.0° |
| C06 | C05 | C04 | 119.9° | 120.1° |
| C06 | C05 | C12 | 122.0° | 121.8° |
| C03 | C04 | C05 | 120.5° | 119.4° |
| C03 | C04 | N10 | 118.1° | 121.5° |
| C04 | C03 | H11 | 120.4° | 120.1° |
| C04 | C05 | C12 | 118.0° | 118.0° |
| C05 | C04 | N10 | 121.3° | 119.0° |
| C05 | C12 | O13 | 120.5° | 121.2° |
| C05 | C12 | N14 | 119.7° | 117.5° |
| C04 | N10 | C11 | 120.7° | 121.6° |
| O13 | C12 | N14 | 119.8° | 121.3° |
| C12 | N14 | C11 | 121.7° | 120.7° |
| C12 | N14 | C19 | 119.4° | 119.7° |
| N10 | C11 | N14 | 118.6° | 123.3° |
| N10 | C11 | C15 | 118.7° | 118.4° |
| C11 | N14 | C19 | 118.8° | 119.7° |
| N14 | C11 | C15 | 122.7° | 118.4° |
| N14 | C19 | C24 | 116.0° | 120.0° |
| N14 | C19 | C20 | 123.0° | 120.1° |
| C11 | C15 | C16 | 108.2° | 109.5° |
| C11 | C15 | H1 | 109.8° | 109.5° |
| C11 | C15 | H2 | 109.8° | 109.5° |
| C24 | C19 | C20 | 121.0° | 119.9° |
| C19 | C24 | C23 | 120.6° | 119.9° |
| C19 | C24 | H7 | 119.7° | 120.0° |
| C19 | C20 | C21 | 118.3° | 120.0° |
| C19 | C20 | H6 | 120.8° | 120.0° |
| C18 | C16 | C15 | 108.9° | 109.5° |
| C18 | C16 | C17 | 108.6° | 109.4° |
| C18 | C16 | H12 | 109.5° | 109.5° |
| C16 | C18 | H13 | 109.5° | 109.5° |
| C16 | C18 | H14 | 109.5° | 109.5° |
| C16 | C18 | H15 | 109.5° | 109.5° |
| C15 | C16 | C17 | 110.9° | 109.5° |
| C16 | C15 | H1 | 109.8° | 109.5° |
| C16 | C15 | H2 | 109.8° | 109.4° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C24 | C23 | C22 | 118.8° | 120.1° |
| C23 | C24 | H7 | 119.7° | 120.1° |
| C24 | C23 | H16 | 120.6° | 120.0° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C17 | C16 | H12 | 109.5° | 109.5° |
| C20 | C21 | C22 | 121.2° | 120.0° |
| C20 | C21 | C26 | 118.1° | 120.0° |
| C21 | C20 | H6 | 120.9° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.1° |
| C23 | C22 | F25 | 119.4° | 120.0° |
| C22 | C23 | H16 | 120.6° | 120.0° |
| C22 | C21 | C26 | 120.7° | 120.0° |
| C21 | C22 | F25 | 120.5° | 119.9° |
| C21 | C26 | H8 | 109.5° | 109.5° |
| C21 | C26 | H9 | 109.5° | 109.5° |
| C21 | C26 | H10 | 109.5° | 109.4° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H3 | C17 | H5 | 109.5° | 109.4° |
| H4 | C17 | H5 | 109.4° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H10 | 109.4° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.4° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C01 | C02 | O09 | 0.5° | 0.3° |
| O08 | C01 | C02 | C06 | 179.0° | 179.7° |
| O08 | C01 | C02 | C03 | 179.9° | 179.7° |
| O08 | C01 | C06 | O07 | 0.1° | 0.3° |
| O08 | C01 | C06 | C05 | 179.4° | 179.7° |
| O09 | C02 | C01 | C03 | 179.4° | 180.0° |
| O09 | C02 | C01 | C06 | 179.5° | 180.0° |
| O09 | C02 | C03 | C04 | 179.4° | 180.0° |
| O09 | C02 | C03 | H11 | 0.6° | 0.0° |
| C02 | C01 | C06 | O07 | 179.1° | 180.0° |
| C02 | C01 | C06 | C05 | 0.5° | 0.0° |
| C01 | C02 | C03 | C04 | 1.1° | 0.0° |
| C01 | C02 | C03 | H11 | 178.9° | 180.0° |
| C02 | C01 | O08 | H18 | 180.0° | 90.0° |
| C01 | C02 | O09 | H19 | 180.0° | 90.0° |
| C06 | C01 | C02 | C03 | 1.1° | 0.0° |
| C01 | C06 | O07 | C05 | 179.6° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | C12 | 179.8° | 180.0° |
| C01 | C06 | O07 | H17 | 179.9° | 90.0° |
| C06 | C01 | O08 | H18 | 1.0° | 90.3° |
| C02 | C03 | C04 | H11 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.6° | 0.1° |
| C02 | C03 | C04 | N10 | 179.9° | 180.0° |
| C03 | C02 | O09 | H19 | 0.6° | 90.0° |
| O07 | C06 | C05 | C04 | 179.7° | 180.0° |
| O07 | C06 | C05 | C12 | 0.6° | 0.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | C12 | 179.7° | 180.0° |
| C06 | C05 | C04 | N10 | 179.5° | 180.0° |
| C06 | C05 | C12 | O13 | 0.4° | 0.0° |
| C06 | C05 | C12 | N14 | 179.0° | 179.9° |
| C05 | C06 | O07 | H17 | 0.3° | 90.0° |
| C03 | C04 | C05 | N10 | 179.6° | 180.0° |
| C03 | C04 | C05 | C12 | 179.8° | 180.0° |
| C03 | C04 | N10 | C11 | 179.7° | 180.0° |
| C04 | C05 | C12 | O13 | 179.9° | 180.0° |
| C04 | C05 | C12 | N14 | 0.7° | 0.0° |
| C05 | C04 | N10 | C11 | 0.7° | 0.0° |
| C05 | C04 | C03 | H11 | 179.4° | 180.0° |
| C12 | C05 | C04 | N10 | 0.2° | 0.0° |
| C05 | C12 | O13 | N14 | 179.4° | 180.0° |
| C05 | C12 | N14 | C11 | 1.7° | 0.0° |
| C05 | C12 | N14 | C19 | 177.9° | 180.0° |
| C04 | N10 | C11 | N14 | 1.6° | 0.0° |
| C04 | N10 | C11 | C15 | 179.9° | 180.0° |
| N10 | C04 | C03 | H11 | 0.2° | 0.0° |
| O13 | C12 | N14 | C11 | 178.9° | 180.0° |
| O13 | C12 | N14 | C19 | 2.7° | 0.0° |
| C12 | N14 | C11 | N10 | 2.1° | 0.0° |
| C12 | N14 | C11 | C19 | 176.2° | 180.0° |
| C12 | N14 | C11 | C15 | 179.6° | 180.0° |
| C12 | N14 | C19 | C24 | 83.4° | 93.5° |
| C12 | N14 | C19 | C20 | 97.6° | 85.9° |
| N10 | C11 | N14 | C15 | 178.3° | 180.0° |
| N10 | C11 | N14 | C19 | 178.4° | 180.0° |
| N10 | C11 | C15 | C16 | 57.0° | 5.7° |
| N10 | C11 | C15 | H1 | 62.8° | 125.7° |
| N10 | C11 | C15 | H2 | 176.8° | 114.2° |
| C11 | N14 | C19 | C24 | 93.0° | 86.5° |
| C11 | N14 | C19 | C20 | 86.1° | 94.1° |
| N14 | C11 | C15 | C16 | 121.2° | 174.3° |
| N14 | C11 | C15 | H1 | 119.0° | 54.3° |
| N14 | C11 | C15 | H2 | 1.4° | 65.8° |
| C19 | N14 | C11 | C15 | 3.4° | 0.0° |
| N14 | C19 | C24 | C20 | 179.0° | 179.4° |
| N14 | C19 | C24 | C23 | 179.3° | 180.0° |
| N14 | C19 | C20 | C21 | 179.2° | 179.5° |
| N14 | C19 | C20 | H6 | 0.7° | 0.3° |
| N14 | C19 | C24 | H7 | 0.7° | 0.8° |
| C11 | C15 | C16 | C18 | 67.5° | 175.0° |
| C11 | C15 | C16 | H1 | 119.8° | 120.0° |
| C11 | C15 | C16 | H2 | 119.8° | 120.0° |
| C11 | C15 | C16 | C17 | 173.1° | 65.0° |
| C11 | C15 | H1 | H2 | 120.6° | 120.1° |
| C11 | C15 | C16 | H12 | 52.2° | 55.0° |
| C19 | C24 | C23 | H7 | 180.0° | 179.1° |
| C24 | C19 | C20 | C21 | 0.3° | 0.1° |
| C19 | C24 | C23 | C22 | 0.2° | 0.9° |
| C24 | C19 | C20 | H6 | 179.7° | 179.7° |
| C19 | C24 | C23 | H16 | 179.8° | 180.0° |
| C20 | C19 | C24 | C23 | 0.3° | 0.6° |
| C19 | C20 | C21 | H6 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C19 | C20 | C21 | C26 | 180.0° | 179.8° |
| C20 | C19 | C24 | H7 | 179.7° | 179.8° |
| C18 | C16 | C15 | C17 | 119.4° | 120.0° |
| C18 | C16 | C15 | H12 | 119.7° | 120.0° |
| C18 | C16 | C17 | H12 | 119.5° | 120.0° |
| C18 | C16 | C15 | H1 | 172.7° | 65.0° |
| C18 | C16 | C15 | H2 | 52.3° | 55.0° |
| C18 | C16 | C17 | H3 | 180.0° | 60.0° |
| C18 | C16 | C17 | H4 | 60.0° | 180.0° |
| C18 | C16 | C17 | H5 | 60.0° | 60.0° |
| C16 | C18 | H13 | H14 | 120.0° | 120.1° |
| C16 | C18 | H13 | H15 | 120.0° | 120.0° |
| C16 | C18 | H14 | H15 | 120.0° | 120.0° |
| C15 | C16 | C17 | H12 | 120.9° | 120.0° |
| C16 | C15 | H1 | H2 | 120.6° | 120.0° |
| C15 | C16 | C17 | H3 | 60.4° | 180.0° |
| C15 | C16 | C17 | H4 | 59.6° | 60.0° |
| C15 | C16 | C17 | H5 | 179.6° | 60.0° |
| C15 | C16 | C18 | H13 | 180.0° | 60.0° |
| C15 | C16 | C18 | H14 | 60.0° | 180.0° |
| C15 | C16 | C18 | H15 | 60.0° | 59.9° |
| C24 | C23 | C22 | H16 | 180.0° | 179.1° |
| C24 | C23 | C22 | C21 | 0.1° | 0.6° |
| C24 | C23 | C22 | F25 | 180.0° | 179.5° |
| C17 | C16 | C15 | H1 | 53.3° | 55.0° |
| C17 | C16 | C15 | H2 | 67.1° | 175.0° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C16 | C17 | H3 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.1° |
| C17 | C16 | C18 | H13 | 59.2° | 180.0° |
| C17 | C16 | C18 | H14 | 60.8° | 60.0° |
| C17 | C16 | C18 | H15 | 179.2° | 60.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | C26 | 179.8° | 180.0° |
| C20 | C21 | C22 | F25 | 180.0° | 180.0° |
| C20 | C21 | C26 | H8 | 89.9° | 90.0° |
| C20 | C21 | C26 | H9 | 150.1° | 150.0° |
| C20 | C21 | C26 | H10 | 30.1° | 30.0° |
| C23 | C22 | C21 | F25 | 179.9° | 179.9° |
| C23 | C22 | C21 | C26 | 180.0° | 180.0° |
| C22 | C23 | C24 | H7 | 179.8° | 180.0° |
| C22 | C21 | C20 | H6 | 179.8° | 180.0° |
| C22 | C21 | C26 | H8 | 89.9° | 90.0° |
| C22 | C21 | C26 | H9 | 30.1° | 30.0° |
| C22 | C21 | C26 | H10 | 150.1° | 150.0° |
| C21 | C22 | C23 | H16 | 179.9° | 179.7° |
| C26 | C21 | C22 | F25 | 0.2° | 0.0° |
| C26 | C21 | C20 | H6 | 0.1° | 0.0° |
| C21 | C26 | H8 | H9 | 120.0° | 120.0° |
| C21 | C26 | H8 | H10 | 120.0° | 120.0° |
| C21 | C26 | H9 | H10 | 120.0° | 120.0° |
| F25 | C22 | C23 | H16 | 0.0° | 0.3° |
| H1 | C15 | C16 | H12 | 67.6° | 175.0° |
| H2 | C15 | C16 | H12 | 172.0° | 65.0° |
| H3 | C17 | H4 | H5 | 120.0° | 119.9° |
| H3 | C17 | C16 | H12 | 60.5° | 60.0° |
| H4 | C17 | C16 | H12 | 179.5° | 60.0° |
| H5 | C17 | C16 | H12 | 59.5° | 179.9° |
| H7 | C24 | C23 | H16 | 0.2° | 0.8° |
| H8 | C26 | H9 | H10 | 120.0° | 120.0° |
| H12 | C16 | C18 | H13 | 60.3° | 60.1° |
| H12 | C16 | C18 | H14 | 179.7° | 60.0° |
| H12 | C16 | C18 | H15 | 59.7° | 180.0° |
| H13 | C18 | H14 | H15 | 120.0° | 119.9° |
