A1A2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C01 | sing | 1.35Å | 1.38Å | |
| C01 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | N01 | sing | 1.40Å | 1.48Å | |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| N01 | C07 | sing | 1.46Å | 1.43Å | |
| N01 | C08 | sing | 1.35Å | 1.47Å | |
| C08 | O01 | doub | 1.21Å | 1.20Å | |
| C08 | O02 | sing | 1.35Å | 1.42Å | |
| O02 | C09 | sing | 1.36Å | 1.44Å | |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N02 | sing | 1.40Å | 1.50Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.52Å | |
| C12 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | F02 | sing | 1.40Å | 1.36Å | |
| C14 | F03 | sing | 1.40Å | 1.35Å | |
| C14 | F04 | sing | 1.40Å | 1.37Å | |
| C15 | F05 | sing | 1.40Å | 1.35Å | |
| C15 | F06 | sing | 1.40Å | 1.36Å | |
| C15 | F07 | sing | 1.40Å | 1.37Å | |
| N02 | C17 | sing | 1.47Å | 1.50Å | |
| N02 | C19 | sing | 1.34Å | 1.57Å | |
| C17 | C18 | sing | 1.54Å | 1.47Å | |
| C18 | N03 | sing | 1.47Å | 1.38Å | |
| N03 | C19 | sing | 1.34Å | 1.49Å | |
| N03 | C20 | sing | 1.46Å | 1.49Å | |
| C19 | O03 | doub | 1.22Å | 1.18Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | O04 | sing | 1.43Å | 1.39Å | |
| C11 | H08 | sing | 1.08Å | 1.08Å | |
| C16 | H09 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C02 | H01 | sing | 1.08Å | 1.08Å | |
| C03 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H02 | sing | 1.08Å | 1.08Å | |
| C06 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H05 | sing | 1.09Å | 1.10Å | |
| C07 | H06 | sing | 1.09Å | 1.10Å | |
| O04 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C01 | C02 | 120.0° | 119.9° |
| F01 | C01 | C06 | 120.0° | 120.0° |
| C02 | C01 | C06 | 120.1° | 120.1° |
| C01 | C02 | C03 | 119.9° | 120.1° |
| C01 | C02 | H01 | 120.0° | 120.0° |
| C01 | C06 | C05 | 119.9° | 120.0° |
| C01 | C06 | H03 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.0° | 119.9° |
| C03 | C02 | H01 | 120.1° | 119.9° |
| C02 | C03 | H04 | 120.0° | 120.0° |
| C03 | C04 | C05 | 120.1° | 119.9° |
| C03 | C04 | N01 | 119.9° | 120.1° |
| C04 | C03 | H04 | 120.0° | 120.0° |
| C05 | C04 | N01 | 120.0° | 120.0° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C04 | C05 | H02 | 120.0° | 120.1° |
| C04 | N01 | C07 | 119.6° | 120.0° |
| C04 | N01 | C08 | 120.2° | 120.0° |
| C06 | C05 | H02 | 120.0° | 120.0° |
| C05 | C06 | H03 | 120.0° | 120.0° |
| C07 | N01 | C08 | 120.2° | 120.0° |
| N01 | C07 | H07 | 109.5° | 109.4° |
| N01 | C07 | H05 | 109.5° | 109.5° |
| N01 | C07 | H06 | 109.5° | 109.5° |
| N01 | C08 | O01 | 120.1° | 120.0° |
| N01 | C08 | O02 | 119.3° | 120.0° |
| O01 | C08 | O02 | 120.6° | 120.0° |
| C08 | O02 | C09 | 116.6° | 117.0° |
| O02 | C09 | C10 | 119.7° | 120.1° |
| O02 | C09 | C13 | 120.9° | 120.1° |
| C10 | C09 | C13 | 119.4° | 119.8° |
| C09 | C10 | C11 | 120.2° | 119.8° |
| C09 | C10 | N02 | 122.1° | 120.1° |
| C09 | C13 | C14 | 121.8° | 120.0° |
| C09 | C13 | C16 | 119.9° | 120.0° |
| C11 | C10 | N02 | 117.7° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C10 | C11 | H08 | 119.8° | 120.0° |
| C10 | N02 | C17 | 126.1° | 125.4° |
| C10 | N02 | C19 | 127.3° | 125.4° |
| C11 | C12 | C15 | 119.5° | 119.9° |
| C11 | C12 | C16 | 119.7° | 120.1° |
| C12 | C11 | H08 | 119.8° | 120.0° |
| C15 | C12 | C16 | 120.8° | 120.0° |
| C12 | C15 | F05 | 109.3° | 109.5° |
| C12 | C15 | F06 | 109.8° | 109.4° |
| C12 | C15 | F07 | 109.3° | 109.5° |
| C12 | C16 | C13 | 120.3° | 120.2° |
| C12 | C16 | H09 | 119.9° | 119.9° |
| C14 | C13 | C16 | 118.3° | 120.0° |
| C13 | C14 | F02 | 110.7° | 109.5° |
| C13 | C14 | F03 | 109.0° | 109.5° |
| C13 | C14 | F04 | 109.7° | 109.5° |
| C13 | C16 | H09 | 119.8° | 119.9° |
| F02 | C14 | F03 | 108.6° | 109.5° |
| F02 | C14 | F04 | 109.7° | 109.4° |
| F03 | C14 | F04 | 109.1° | 109.4° |
| F05 | C15 | F06 | 109.6° | 109.4° |
| F05 | C15 | F07 | 109.3° | 109.5° |
| F06 | C15 | F07 | 109.6° | 109.5° |
| C17 | N02 | C19 | 106.6° | 109.2° |
| N02 | C17 | C18 | 103.9° | 103.8° |
| N02 | C17 | H10 | 110.9° | 110.5° |
| N02 | C17 | H11 | 110.8° | 110.6° |
| N02 | C19 | N03 | 106.6° | 113.9° |
| N02 | C19 | O03 | 126.8° | 123.1° |
| C17 | C18 | N03 | 116.5° | 103.9° |
| C17 | C18 | H12 | 107.7° | 110.7° |
| C17 | C18 | H13 | 107.7° | 110.6° |
| C18 | C17 | H10 | 110.9° | 110.6° |
| C18 | C17 | H11 | 110.9° | 110.5° |
| C18 | N03 | C19 | 106.5° | 109.2° |
| C18 | N03 | C20 | 126.4° | 125.4° |
| N03 | C18 | H12 | 107.7° | 110.6° |
| N03 | C18 | H13 | 107.7° | 110.6° |
| C19 | N03 | C20 | 127.2° | 125.4° |
| N03 | C19 | O03 | 126.7° | 123.0° |
| N03 | C20 | C21 | 109.4° | 109.5° |
| N03 | C20 | H14 | 109.5° | 109.4° |
| N03 | C20 | H15 | 109.5° | 109.5° |
| C20 | C21 | O04 | 109.7° | 109.5° |
| C21 | C20 | H14 | 109.5° | 109.5° |
| C21 | C20 | H15 | 109.5° | 109.5° |
| C20 | C21 | H17 | 109.4° | 109.5° |
| C20 | C21 | H16 | 109.4° | 109.4° |
| O04 | C21 | H17 | 109.4° | 109.5° |
| O04 | C21 | H16 | 109.4° | 109.5° |
| C21 | O04 | H18 | 109.5° | 114.0° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 110.4° |
| H10 | C17 | H11 | 109.5° | 110.5° |
| H17 | C21 | H16 | 109.5° | 109.4° |
| H07 | C07 | H05 | 109.5° | 109.5° |
| H07 | C07 | H06 | 109.4° | 109.4° |
| H05 | C07 | H06 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C01 | C02 | C06 | 179.9° | 179.7° |
| F01 | C01 | C02 | C03 | 179.9° | 179.7° |
| F01 | C01 | C06 | C05 | 180.0° | 179.8° |
| F01 | C01 | C02 | H01 | 0.1° | 0.3° |
| F01 | C01 | C06 | H03 | 0.0° | 0.3° |
| C01 | C02 | C03 | H01 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.1° |
| C01 | C02 | C03 | H04 | 180.0° | 180.0° |
| C02 | C01 | C06 | H03 | 179.9° | 179.9° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C01 | C06 | C05 | H03 | 180.0° | 180.0° |
| C06 | C01 | C02 | H01 | 180.0° | 180.0° |
| C01 | C06 | C05 | H02 | 179.9° | 180.0° |
| C02 | C03 | C04 | H04 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | N01 | 180.0° | 180.0° |
| C03 | C04 | C05 | N01 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.1° |
| C03 | C04 | N01 | C07 | 78.5° | 112.4° |
| C03 | C04 | N01 | C08 | 101.3° | 67.5° |
| C04 | C03 | C02 | H01 | 180.0° | 179.9° |
| C03 | C04 | C05 | H02 | 179.9° | 180.0° |
| C04 | C05 | C06 | H02 | 180.0° | 179.9° |
| C05 | C04 | N01 | C07 | 101.4° | 67.6° |
| C05 | C04 | N01 | C08 | 78.8° | 112.4° |
| C05 | C04 | C03 | H04 | 180.0° | 180.0° |
| C04 | C05 | C06 | H03 | 179.9° | 179.9° |
| N01 | C04 | C05 | C06 | 180.0° | 180.0° |
| C04 | N01 | C07 | C08 | 179.8° | 180.0° |
| C04 | N01 | C08 | O01 | 178.5° | 5.1° |
| C04 | N01 | C08 | O02 | 1.1° | 174.9° |
| N01 | C04 | C03 | H04 | 0.1° | 0.0° |
| N01 | C04 | C05 | H02 | 0.0° | 0.0° |
| C04 | N01 | C07 | H07 | 180.0° | 90.0° |
| C04 | N01 | C07 | H05 | 60.0° | 150.0° |
| C04 | N01 | C07 | H06 | 60.0° | 29.9° |
| C07 | N01 | C08 | O01 | 1.3° | 174.9° |
| C07 | N01 | C08 | O02 | 179.1° | 5.2° |
| N01 | C07 | H07 | H05 | 120.0° | 120.0° |
| N01 | C07 | H07 | H06 | 120.0° | 120.0° |
| N01 | C07 | H05 | H06 | 120.0° | 120.0° |
| N01 | C08 | O01 | O02 | 179.5° | 180.0° |
| N01 | C08 | O02 | C09 | 150.3° | 180.0° |
| C08 | N01 | C07 | H07 | 0.2° | 90.0° |
| C08 | N01 | C07 | H05 | 119.8° | 30.0° |
| C08 | N01 | C07 | H06 | 120.2° | 150.0° |
| O01 | C08 | O02 | C09 | 29.2° | 0.0° |
| C08 | O02 | C09 | C10 | 97.9° | 89.9° |
| C08 | O02 | C09 | C13 | 83.1° | 90.5° |
| O02 | C09 | C10 | C13 | 179.0° | 179.5° |
| O02 | C09 | C10 | C11 | 179.5° | 180.0° |
| O02 | C09 | C10 | N02 | 0.8° | 0.1° |
| O02 | C09 | C13 | C14 | 0.5° | 0.5° |
| O02 | C09 | C13 | C16 | 179.4° | 179.7° |
| C09 | C10 | C11 | N02 | 179.8° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C09 | C13 | C14 | 179.5° | 180.0° |
| C10 | C09 | C13 | C16 | 0.3° | 0.8° |
| C09 | C10 | N02 | C17 | 102.6° | 90.0° |
| C09 | C10 | N02 | C19 | 79.0° | 90.0° |
| C09 | C10 | C11 | H08 | 179.8° | 179.7° |
| C13 | C09 | C10 | C11 | 0.4° | 0.5° |
| C13 | C09 | C10 | N02 | 179.8° | 179.4° |
| C09 | C13 | C16 | C12 | 0.0° | 0.5° |
| C09 | C13 | C14 | C16 | 179.9° | 179.2° |
| C09 | C13 | C14 | F02 | 60.4° | 180.0° |
| C09 | C13 | C14 | F03 | 179.8° | 60.0° |
| C09 | C13 | C14 | F04 | 60.8° | 60.0° |
| C09 | C13 | C16 | H09 | 179.9° | 179.4° |
| C10 | C11 | C12 | H08 | 180.0° | 179.7° |
| C10 | C11 | C12 | C15 | 180.0° | 179.8° |
| C10 | C11 | C12 | C16 | 0.1° | 0.3° |
| C11 | C10 | N02 | C17 | 77.6° | 90.0° |
| C11 | C10 | N02 | C19 | 100.8° | 90.0° |
| N02 | C10 | C11 | C12 | 180.0° | 180.0° |
| C10 | N02 | C17 | C19 | 178.7° | 180.0° |
| C10 | N02 | C17 | C18 | 179.3° | 179.9° |
| C10 | N02 | C19 | N03 | 179.2° | 179.8° |
| C10 | N02 | C19 | O03 | 1.1° | 0.0° |
| N02 | C10 | C11 | H08 | 0.1° | 0.3° |
| C10 | N02 | C17 | H10 | 61.6° | 61.2° |
| C10 | N02 | C17 | H11 | 60.1° | 61.5° |
| C11 | C12 | C15 | C16 | 179.9° | 180.0° |
| C11 | C12 | C16 | C13 | 0.2° | 0.0° |
| C11 | C12 | C15 | F05 | 36.4° | 90.1° |
| C11 | C12 | C15 | F06 | 156.7° | 150.0° |
| C11 | C12 | C15 | F07 | 83.1° | 30.0° |
| C11 | C12 | C16 | H09 | 179.8° | 179.9° |
| C15 | C12 | C16 | C13 | 179.9° | 180.0° |
| C12 | C15 | F05 | F06 | 120.3° | 119.9° |
| C12 | C15 | F05 | F07 | 119.5° | 120.0° |
| C12 | C15 | F06 | F07 | 120.0° | 120.0° |
| C15 | C12 | C11 | H08 | 0.0° | 0.0° |
| C15 | C12 | C16 | H09 | 0.1° | 0.1° |
| C12 | C16 | C13 | C14 | 179.8° | 179.7° |
| C12 | C16 | C13 | H09 | 180.0° | 179.9° |
| C16 | C12 | C15 | F05 | 143.7° | 89.9° |
| C16 | C12 | C15 | F06 | 23.4° | 30.0° |
| C16 | C12 | C15 | F07 | 96.8° | 150.0° |
| C16 | C12 | C11 | H08 | 179.9° | 180.0° |
| C13 | C14 | F02 | F03 | 119.6° | 120.0° |
| C13 | C14 | F02 | F04 | 121.2° | 120.0° |
| C13 | C14 | F03 | F04 | 119.8° | 120.0° |
| C14 | C13 | C16 | H09 | 0.2° | 0.2° |
| C16 | C13 | C14 | F02 | 119.7° | 0.8° |
| C16 | C13 | C14 | F03 | 0.3° | 120.8° |
| C16 | C13 | C14 | F04 | 119.1° | 119.2° |
| F02 | C14 | F03 | F04 | 119.6° | 119.9° |
| F05 | C15 | F06 | F07 | 120.0° | 120.0° |
| N02 | C17 | C18 | H10 | 119.1° | 118.6° |
| N02 | C17 | C18 | H11 | 119.1° | 118.7° |
| N02 | C17 | C18 | N03 | 0.5° | 0.0° |
| C17 | N02 | C19 | N03 | 0.6° | 0.2° |
| C17 | N02 | C19 | O03 | 179.7° | 180.0° |
| N02 | C17 | C18 | H12 | 120.5° | 118.7° |
| N02 | C17 | C18 | H13 | 121.5° | 118.6° |
| N02 | C17 | H10 | H11 | 122.6° | 122.9° |
| C19 | N02 | C17 | C18 | 0.6° | 0.1° |
| N02 | C19 | N03 | C18 | 0.3° | 0.2° |
| N02 | C19 | N03 | O03 | 179.7° | 179.8° |
| N02 | C19 | N03 | C20 | 179.7° | 179.9° |
| C19 | N02 | C17 | H10 | 119.7° | 118.7° |
| C19 | N02 | C17 | H11 | 118.5° | 118.5° |
| C17 | C18 | N03 | H12 | 121.0° | 118.8° |
| C17 | C18 | N03 | H13 | 121.0° | 118.6° |
| C17 | C18 | N03 | C19 | 0.1° | 0.1° |
| C17 | C18 | N03 | C20 | 179.9° | 180.0° |
| C17 | C18 | H12 | H13 | 116.8° | 122.7° |
| C18 | C17 | H10 | H11 | 122.6° | 122.8° |
| C18 | N03 | C19 | C20 | 180.0° | 179.9° |
| C18 | N03 | C19 | O03 | 180.0° | 180.0° |
| C18 | N03 | C20 | C21 | 124.8° | 90.0° |
| C18 | N03 | C20 | H14 | 115.2° | 30.0° |
| C18 | N03 | C20 | H15 | 4.8° | 150.0° |
| N03 | C18 | H12 | H13 | 116.8° | 122.7° |
| N03 | C18 | C17 | H10 | 119.6° | 118.6° |
| N03 | C18 | C17 | H11 | 118.6° | 118.7° |
| C19 | N03 | C20 | C21 | 55.2° | 90.1° |
| C19 | N03 | C20 | H14 | 64.7° | 149.9° |
| C19 | N03 | C20 | H15 | 175.2° | 29.9° |
| C19 | N03 | C18 | H12 | 120.9° | 118.6° |
| C19 | N03 | C18 | H13 | 121.1° | 118.8° |
| C20 | N03 | C19 | O03 | 0.0° | 0.1° |
| N03 | C20 | C21 | H14 | 120.0° | 120.0° |
| N03 | C20 | C21 | H15 | 120.0° | 120.0° |
| N03 | C20 | C21 | O04 | 146.9° | 65.0° |
| N03 | C20 | H14 | H15 | 120.1° | 120.0° |
| C20 | N03 | C18 | H12 | 59.1° | 61.3° |
| C20 | N03 | C18 | H13 | 58.9° | 61.3° |
| N03 | C20 | C21 | H17 | 26.9° | 175.0° |
| N03 | C20 | C21 | H16 | 93.0° | 55.0° |
| C20 | C21 | O04 | H17 | 120.0° | 120.0° |
| C20 | C21 | O04 | H16 | 120.0° | 120.0° |
| C21 | C20 | H14 | H15 | 120.0° | 120.0° |
| C20 | C21 | H17 | H16 | 119.9° | 119.9° |
| C20 | C21 | O04 | H18 | 180.0° | 180.0° |
| O04 | C21 | C20 | H14 | 93.1° | 175.0° |
| O04 | C21 | C20 | H15 | 26.9° | 55.0° |
| O04 | C21 | H17 | H16 | 119.9° | 120.0° |
| H14 | C20 | C21 | H17 | 146.9° | 55.0° |
| H14 | C20 | C21 | H16 | 26.9° | 65.0° |
| H15 | C20 | C21 | H17 | 93.1° | 65.0° |
| H15 | C20 | C21 | H16 | 147.0° | 175.0° |
| H12 | C18 | C17 | H10 | 1.4° | 122.7° |
| H12 | C18 | C17 | H11 | 120.4° | 0.0° |
| H13 | C18 | C17 | H10 | 119.4° | 0.1° |
| H13 | C18 | C17 | H11 | 2.4° | 122.7° |
| H17 | C21 | O04 | H18 | 60.0° | 60.0° |
| H16 | C21 | O04 | H18 | 59.9° | 60.0° |
| H01 | C02 | C03 | H04 | 0.0° | 0.0° |
| H02 | C05 | C06 | H03 | 0.1° | 0.0° |
| H07 | C07 | H05 | H06 | 119.9° | 120.0° |
