3O6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.46Å | |
| N02 | N03 | sing | 1.40Å | 1.35Å | Aromatic |
| N02 | C13 | sing | 1.35Å | 1.32Å | Aromatic |
| N03 | C04 | doub | 1.31Å | 1.32Å | Aromatic |
| F28 | C25 | sing | 1.40Å | 1.36Å | |
| N14 | C13 | sing | 1.39Å | 1.44Å | |
| N14 | C15 | sing | 1.35Å | 1.43Å | |
| C13 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C25 | sing | 1.51Å | 1.51Å | |
| F26 | C25 | sing | 1.40Å | 1.36Å | |
| C05 | C06 | sing | 1.48Å | 1.39Å | |
| C12 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | F27 | sing | 1.40Å | 1.36Å | |
| N17 | C15 | sing | 1.35Å | 1.43Å | |
| N17 | C18 | sing | 1.40Å | 1.43Å | |
| C24 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | O16 | doub | 1.22Å | 1.19Å | |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | F10 | sing | 1.35Å | 1.36Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.35Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N14 | H10 | sing | 0.97Å | 1.00Å | |
| N17 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | N03 | 124.7° | 125.8° |
| C01 | N02 | C13 | 127.0° | 125.9° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N03 | N02 | C13 | 108.3° | 108.3° |
| N02 | N03 | C04 | 108.8° | 108.9° |
| N02 | C13 | N14 | 123.5° | 126.4° |
| N02 | C13 | C05 | 109.4° | 107.2° |
| N03 | C04 | C05 | 108.9° | 108.3° |
| N03 | C04 | C25 | 123.5° | 125.9° |
| F28 | C25 | C04 | 109.0° | 109.5° |
| F28 | C25 | F26 | 109.5° | 109.5° |
| F28 | C25 | F27 | 110.9° | 109.5° |
| C13 | N14 | C15 | 117.5° | 120.0° |
| N14 | C13 | C05 | 127.0° | 126.4° |
| C13 | N14 | H10 | 121.3° | 120.0° |
| N14 | C15 | N17 | 115.0° | 120.0° |
| N14 | C15 | O16 | 121.3° | 119.9° |
| C15 | N14 | H10 | 121.2° | 120.0° |
| C13 | C05 | C04 | 104.6° | 107.3° |
| C13 | C05 | C06 | 126.8° | 126.3° |
| C05 | C04 | C25 | 127.6° | 125.9° |
| C04 | C05 | C06 | 128.6° | 126.3° |
| C04 | C25 | F26 | 107.9° | 109.5° |
| C04 | C25 | F27 | 109.3° | 109.4° |
| F26 | C25 | F27 | 110.3° | 109.5° |
| C05 | C06 | C12 | 122.1° | 120.1° |
| C05 | C06 | C07 | 118.3° | 120.1° |
| C06 | C12 | C11 | 120.2° | 119.9° |
| C12 | C06 | C07 | 119.6° | 119.8° |
| C06 | C12 | H9 | 119.9° | 120.0° |
| C12 | C11 | C09 | 119.7° | 120.1° |
| C12 | C11 | H8 | 120.2° | 120.0° |
| C11 | C12 | H9 | 119.9° | 120.1° |
| C15 | N17 | C18 | 124.1° | 120.0° |
| N17 | C15 | O16 | 123.7° | 120.1° |
| C15 | N17 | H11 | 118.0° | 120.1° |
| N17 | C18 | C24 | 116.9° | 120.0° |
| N17 | C18 | C19 | 121.4° | 120.0° |
| C18 | N17 | H11 | 118.0° | 120.0° |
| C18 | C24 | C23 | 118.9° | 120.0° |
| C24 | C18 | C19 | 121.6° | 119.9° |
| C18 | C24 | H2 | 120.6° | 120.1° |
| C24 | C23 | C21 | 119.5° | 120.0° |
| C23 | C24 | H2 | 120.6° | 120.0° |
| C24 | C23 | H13 | 120.2° | 120.0° |
| C06 | C07 | C08 | 120.6° | 119.9° |
| C06 | C07 | H6 | 119.7° | 120.1° |
| C11 | C09 | C08 | 120.4° | 120.2° |
| C11 | C09 | F10 | 120.6° | 119.9° |
| C09 | C11 | H8 | 120.2° | 120.0° |
| C18 | C19 | C20 | 119.3° | 120.0° |
| C18 | C19 | H12 | 120.3° | 120.0° |
| C23 | C21 | C20 | 121.4° | 120.2° |
| C23 | C21 | F22 | 119.6° | 119.9° |
| C21 | C23 | H13 | 120.2° | 120.0° |
| C07 | C08 | C09 | 119.6° | 120.1° |
| C08 | C07 | H6 | 119.7° | 120.0° |
| C07 | C08 | H7 | 120.2° | 120.0° |
| C08 | C09 | F10 | 119.0° | 119.9° |
| C09 | C08 | H7 | 120.2° | 120.0° |
| C19 | C20 | C21 | 119.3° | 120.0° |
| C19 | C20 | H1 | 120.4° | 120.0° |
| C20 | C19 | H12 | 120.3° | 120.0° |
| C20 | C21 | F22 | 119.0° | 120.0° |
| C21 | C20 | H1 | 120.4° | 120.0° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | N03 | C13 | 179.9° | 180.0° |
| C01 | N02 | N03 | C04 | 179.6° | 179.9° |
| C01 | N02 | C13 | N14 | 1.0° | 0.3° |
| C01 | N02 | C13 | C05 | 179.0° | 179.9° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| N03 | N02 | C13 | N14 | 178.9° | 179.7° |
| N03 | N02 | C13 | C05 | 1.0° | 0.0° |
| N02 | N03 | C04 | C05 | 0.4° | 0.0° |
| N02 | N03 | C04 | C25 | 179.9° | 179.9° |
| N03 | N02 | C01 | H3 | 0.0° | 87.7° |
| N03 | N02 | C01 | H4 | 120.0° | 152.3° |
| N03 | N02 | C01 | H5 | 120.0° | 32.2° |
| C13 | N02 | N03 | C04 | 0.3° | 0.0° |
| N02 | C13 | N14 | C05 | 177.5° | 179.6° |
| N02 | C13 | N14 | C15 | 67.6° | 29.7° |
| N02 | C13 | C05 | C04 | 1.2° | 0.0° |
| N02 | C13 | C05 | C06 | 179.0° | 179.9° |
| C13 | N02 | C01 | H3 | 179.9° | 92.3° |
| C13 | N02 | C01 | H4 | 60.1° | 27.7° |
| C13 | N02 | C01 | H5 | 59.9° | 147.7° |
| N02 | C13 | N14 | H10 | 112.4° | 150.2° |
| N03 | C04 | C25 | F28 | 107.8° | 125.1° |
| N03 | C04 | C05 | C13 | 1.0° | 0.0° |
| N03 | C04 | C05 | C25 | 179.7° | 179.9° |
| N03 | C04 | C25 | F26 | 11.0° | 114.9° |
| N03 | C04 | C05 | C06 | 178.7° | 180.0° |
| N03 | C04 | C25 | F27 | 130.9° | 5.0° |
| F28 | C25 | C04 | C05 | 71.9° | 55.1° |
| F28 | C25 | C04 | F26 | 118.8° | 120.0° |
| F28 | C25 | C04 | F27 | 121.3° | 120.0° |
| F28 | C25 | F26 | F27 | 122.2° | 120.0° |
| C13 | N14 | C15 | H10 | 180.0° | 180.0° |
| N14 | C13 | C05 | C04 | 179.0° | 179.7° |
| N14 | C13 | C05 | C06 | 3.2° | 0.3° |
| C13 | N14 | C15 | N17 | 179.0° | 173.8° |
| C13 | N14 | C15 | O16 | 1.1° | 6.3° |
| C15 | N14 | C13 | C05 | 114.8° | 150.6° |
| N14 | C15 | N17 | O16 | 180.0° | 179.9° |
| N14 | C15 | N17 | C18 | 179.5° | 174.5° |
| N14 | C15 | N17 | H11 | 0.5° | 5.5° |
| C13 | C05 | C04 | C06 | 177.8° | 180.0° |
| C13 | C05 | C04 | C25 | 179.4° | 179.9° |
| C13 | C05 | C06 | C12 | 127.5° | 65.3° |
| C13 | C05 | C06 | C07 | 53.0° | 115.0° |
| C05 | C13 | N14 | H10 | 65.1° | 29.4° |
| C05 | C04 | C25 | F26 | 169.4° | 65.0° |
| C04 | C05 | C06 | C12 | 55.2° | 114.7° |
| C05 | C04 | C25 | F27 | 49.4° | 175.1° |
| C04 | C05 | C06 | C07 | 124.3° | 65.1° |
| C04 | C25 | F26 | F27 | 119.3° | 120.0° |
| C25 | C04 | C05 | C06 | 1.6° | 0.1° |
| C05 | C06 | C12 | C07 | 179.5° | 179.8° |
| C05 | C06 | C12 | C11 | 179.6° | 179.8° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| C05 | C06 | C07 | H6 | 0.3° | 0.0° |
| C05 | C06 | C12 | H9 | 0.4° | 0.0° |
| C06 | C12 | C11 | H9 | 180.0° | 179.8° |
| C06 | C12 | C11 | C09 | 0.0° | 0.5° |
| C12 | C06 | C07 | C08 | 0.1° | 0.2° |
| C12 | C06 | C07 | H6 | 179.9° | 179.8° |
| C06 | C12 | C11 | H8 | 180.0° | 179.7° |
| C11 | C12 | C06 | C07 | 0.0° | 0.5° |
| C12 | C11 | C09 | H8 | 180.0° | 179.8° |
| C12 | C11 | C09 | C08 | 0.0° | 0.2° |
| C12 | C11 | C09 | F10 | 180.0° | 179.8° |
| C15 | N17 | C18 | H11 | 180.0° | 180.0° |
| C15 | N17 | C18 | C24 | 146.0° | 33.3° |
| C15 | N17 | C18 | C19 | 34.3° | 147.0° |
| N17 | C15 | N14 | H10 | 1.1° | 6.2° |
| N17 | C18 | C24 | C19 | 179.7° | 179.7° |
| N17 | C18 | C24 | C23 | 179.5° | 180.0° |
| C18 | N17 | C15 | O16 | 0.5° | 5.4° |
| N17 | C18 | C19 | C20 | 179.6° | 179.7° |
| N17 | C18 | C24 | H2 | 0.5° | 0.3° |
| N17 | C18 | C19 | H12 | 0.4° | 0.3° |
| C18 | C24 | C23 | H2 | 180.0° | 179.7° |
| C18 | C24 | C23 | C21 | 0.2° | 0.3° |
| C24 | C18 | C19 | C20 | 0.1° | 0.0° |
| C24 | C18 | N17 | H11 | 34.0° | 146.8° |
| C24 | C18 | C19 | H12 | 179.9° | 180.0° |
| C18 | C24 | C23 | H13 | 179.8° | 180.0° |
| C23 | C24 | C18 | C19 | 0.2° | 0.3° |
| C24 | C23 | C21 | H13 | 180.0° | 179.7° |
| C24 | C23 | C21 | C20 | 0.2° | 0.0° |
| C24 | C23 | C21 | F22 | 179.4° | 180.0° |
| O16 | C15 | N14 | H10 | 178.9° | 173.8° |
| O16 | C15 | N17 | H11 | 179.5° | 174.6° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | H7 | 179.9° | 180.0° |
| C07 | C06 | C12 | H9 | 179.9° | 179.8° |
| C11 | C09 | C08 | C07 | 0.1° | 0.0° |
| C11 | C09 | C08 | F10 | 180.0° | 180.0° |
| C11 | C09 | C08 | H7 | 179.9° | 180.0° |
| C09 | C11 | C12 | H9 | 180.0° | 179.8° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | H1 | 179.9° | 179.9° |
| C19 | C18 | C24 | H2 | 179.8° | 180.0° |
| C19 | C18 | N17 | H11 | 145.7° | 32.9° |
| C23 | C21 | C20 | C19 | 0.1° | 0.3° |
| C23 | C21 | C20 | F22 | 179.1° | 180.0° |
| C23 | C21 | C20 | H1 | 179.8° | 179.9° |
| C21 | C23 | C24 | H2 | 179.7° | 180.0° |
| C07 | C08 | C09 | H7 | 180.0° | 179.9° |
| C07 | C08 | C09 | F10 | 179.9° | 180.0° |
| C09 | C08 | C07 | H6 | 179.8° | 180.0° |
| C08 | C09 | C11 | H8 | 180.0° | 180.0° |
| F10 | C09 | C08 | H7 | 0.1° | 0.0° |
| F10 | C09 | C11 | H8 | 0.0° | 0.0° |
| C19 | C20 | C21 | H1 | 180.0° | 179.7° |
| C19 | C20 | C21 | F22 | 179.3° | 179.7° |
| C21 | C20 | C19 | H12 | 179.9° | 179.7° |
| C20 | C21 | C23 | H13 | 179.8° | 179.8° |
| F22 | C21 | C20 | H1 | 0.7° | 0.1° |
| F22 | C21 | C23 | H13 | 0.7° | 0.2° |
| H1 | C20 | C19 | H12 | 0.1° | 0.0° |
| H2 | C24 | C23 | H13 | 0.2° | 0.3° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C07 | C08 | H7 | 0.1° | 0.0° |
| H8 | C11 | C12 | H9 | 0.0° | 0.0° |
