A0T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| F29 | C28 | sing | 1.40Å | 1.37Å | |
| C02 | N03 | sing | 1.46Å | 1.46Å | |
| N03 | C04 | sing | 1.39Å | 1.30Å | |
| F27 | C13 | sing | 1.35Å | 1.32Å | |
| C28 | F31 | sing | 1.40Å | 1.30Å | |
| C28 | F30 | sing | 1.40Å | 1.36Å | |
| C28 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | N09 | sing | 1.33Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | N07 | doub | 1.32Å | 1.32Å | Aromatic |
| O20 | C19 | doub | 1.22Å | 1.24Å | |
| C08 | N07 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | N10 | sing | 1.38Å | 1.33Å | |
| C19 | C14 | sing | 1.47Å | 1.55Å | |
| C19 | N21 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.39Å | |
| C11 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| N21 | C26 | sing | 1.47Å | 1.47Å | |
| N21 | C22 | sing | 1.47Å | 1.49Å | |
| C26 | C25 | sing | 1.54Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.38Å | |
| C25 | O24 | sing | 1.43Å | 1.49Å | |
| C23 | O24 | sing | 1.43Å | 1.46Å | |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| N03 | H6 | sing | 0.97Å | 1.00Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 111.7° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.9° | 109.4° |
| C01 | C02 | H5 | 108.9° | 109.5° |
| F29 | C28 | F31 | 106.3° | 109.5° |
| F29 | C28 | F30 | 113.3° | 109.5° |
| F29 | C28 | C05 | 109.5° | 109.5° |
| C02 | N03 | C04 | 119.5° | 120.0° |
| N03 | C02 | H4 | 108.9° | 109.5° |
| N03 | C02 | H5 | 108.9° | 109.5° |
| C02 | N03 | H6 | 106.9° | 120.1° |
| N03 | C04 | C05 | 124.1° | 120.5° |
| N03 | C04 | N09 | 114.1° | 120.5° |
| C04 | N03 | H6 | 106.9° | 120.0° |
| F27 | C13 | C12 | 122.7° | 120.0° |
| F27 | C13 | C14 | 114.2° | 120.0° |
| F31 | C28 | F30 | 111.1° | 109.5° |
| F31 | C28 | C05 | 109.1° | 109.5° |
| F30 | C28 | C05 | 107.6° | 109.5° |
| C28 | C05 | C04 | 122.8° | 120.7° |
| C28 | C05 | C06 | 118.1° | 120.8° |
| C05 | C04 | N09 | 121.8° | 119.0° |
| C04 | C05 | C06 | 119.0° | 118.5° |
| C04 | N09 | C08 | 117.4° | 120.6° |
| C05 | C06 | N07 | 115.7° | 119.3° |
| C05 | C06 | H7 | 122.2° | 120.3° |
| N09 | C08 | N07 | 121.8° | 121.6° |
| N09 | C08 | N10 | 120.7° | 119.2° |
| C12 | C13 | C14 | 123.1° | 119.9° |
| C13 | C12 | C11 | 117.4° | 120.1° |
| C13 | C12 | H9 | 121.3° | 120.0° |
| C13 | C14 | C19 | 121.7° | 120.1° |
| C13 | C14 | C15 | 119.2° | 119.9° |
| C12 | C11 | N10 | 123.7° | 119.9° |
| C12 | C11 | C16 | 119.7° | 120.1° |
| C11 | C12 | H9 | 121.3° | 119.9° |
| C06 | N07 | C08 | 124.1° | 121.0° |
| N07 | C06 | H7 | 122.1° | 120.4° |
| O20 | C19 | C14 | 117.1° | 120.0° |
| O20 | C19 | N21 | 116.6° | 120.0° |
| N07 | C08 | N10 | 117.5° | 119.2° |
| C08 | N10 | C11 | 127.4° | 120.0° |
| C08 | N10 | H8 | 116.3° | 120.0° |
| C14 | C19 | N21 | 125.6° | 120.0° |
| C19 | C14 | C15 | 119.0° | 120.0° |
| C19 | N21 | C26 | 123.7° | 121.0° |
| C19 | N21 | C22 | 119.9° | 121.0° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C14 | C15 | H10 | 119.9° | 120.1° |
| N10 | C11 | C16 | 116.5° | 120.0° |
| C11 | N10 | H8 | 116.3° | 120.0° |
| C11 | C16 | C15 | 120.3° | 120.1° |
| C11 | C16 | O17 | 117.9° | 119.9° |
| C26 | N21 | C22 | 115.5° | 118.0° |
| N21 | C26 | C25 | 109.4° | 108.2° |
| N21 | C26 | H20 | 109.5° | 109.7° |
| N21 | C26 | H21 | 109.5° | 109.6° |
| N21 | C22 | C23 | 108.0° | 108.4° |
| N21 | C22 | H14 | 109.8° | 109.7° |
| N21 | C22 | H15 | 109.8° | 109.7° |
| C26 | C25 | O24 | 119.5° | 109.2° |
| C26 | C25 | H18 | 106.9° | 109.6° |
| C26 | C25 | H19 | 106.9° | 109.5° |
| C25 | C26 | H20 | 109.5° | 109.9° |
| C25 | C26 | H21 | 109.5° | 109.7° |
| C22 | C23 | O24 | 105.4° | 109.2° |
| C23 | C22 | H14 | 109.8° | 109.7° |
| C23 | C22 | H15 | 109.8° | 109.7° |
| C22 | C23 | H16 | 110.5° | 109.5° |
| C22 | C23 | H17 | 110.5° | 109.5° |
| C15 | C16 | O17 | 121.7° | 120.0° |
| C16 | C15 | H10 | 119.9° | 120.1° |
| C16 | O17 | C18 | 116.0° | 117.0° |
| C25 | O24 | C23 | 118.5° | 114.1° |
| O24 | C25 | H18 | 106.9° | 109.5° |
| O24 | C25 | H19 | 106.9° | 109.5° |
| O24 | C23 | H16 | 110.5° | 109.5° |
| O24 | C23 | H17 | 110.5° | 109.5° |
| O17 | C18 | H11 | 109.5° | 109.5° |
| O17 | C18 | H12 | 109.4° | 109.5° |
| O17 | C18 | H13 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.7° |
| H16 | C23 | H17 | 109.5° | 109.6° |
| H18 | C25 | H19 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H4 | 120.3° | 119.9° |
| C01 | C02 | N03 | H5 | 120.3° | 120.0° |
| C01 | C02 | N03 | C04 | 128.8° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | H4 | H5 | 119.0° | 119.9° |
| C01 | C02 | N03 | H6 | 109.8° | 0.0° |
| F29 | C28 | F31 | F30 | 123.6° | 120.0° |
| F29 | C28 | F31 | C05 | 117.9° | 120.0° |
| F29 | C28 | F30 | C05 | 121.1° | 120.0° |
| F29 | C28 | C05 | C04 | 63.2° | 60.0° |
| F29 | C28 | C05 | C06 | 113.1° | 120.0° |
| C02 | N03 | C04 | H6 | 121.4° | 179.9° |
| C02 | N03 | C04 | C05 | 175.9° | 180.0° |
| C02 | N03 | C04 | N09 | 2.7° | 0.3° |
| N03 | C02 | C01 | H1 | 180.0° | 60.0° |
| N03 | C02 | C01 | H2 | 60.0° | 60.0° |
| N03 | C02 | C01 | H3 | 60.0° | 180.0° |
| N03 | C02 | H4 | H5 | 118.9° | 120.1° |
| N03 | C04 | C05 | C28 | 1.4° | 0.0° |
| N03 | C04 | C05 | N09 | 178.6° | 179.7° |
| N03 | C04 | C05 | C06 | 177.7° | 180.0° |
| N03 | C04 | N09 | C08 | 179.1° | 179.8° |
| C04 | N03 | C02 | H4 | 8.4° | 60.0° |
| C04 | N03 | C02 | H5 | 110.9° | 60.0° |
| F27 | C13 | C12 | C14 | 179.4° | 179.9° |
| F27 | C13 | C12 | C11 | 179.9° | 179.9° |
| F27 | C13 | C14 | C19 | 2.2° | 0.0° |
| F27 | C13 | C14 | C15 | 178.7° | 179.9° |
| F27 | C13 | C12 | H9 | 0.1° | 0.1° |
| F31 | C28 | F30 | C05 | 119.3° | 120.0° |
| F31 | C28 | C05 | C04 | 179.1° | 180.0° |
| F31 | C28 | C05 | C06 | 2.8° | 0.0° |
| F30 | C28 | C05 | C04 | 60.3° | 60.0° |
| F30 | C28 | C05 | C06 | 123.4° | 120.0° |
| C28 | C05 | C04 | C06 | 176.3° | 180.0° |
| C28 | C05 | C04 | N09 | 180.0° | 179.8° |
| C28 | C05 | C06 | N07 | 177.5° | 179.9° |
| C28 | C05 | C06 | H7 | 2.5° | 0.0° |
| C05 | C04 | N09 | C08 | 2.2° | 0.5° |
| C04 | C05 | C06 | N07 | 1.1° | 0.0° |
| C05 | C04 | N03 | H6 | 54.5° | 0.1° |
| C04 | C05 | C06 | H7 | 178.9° | 179.9° |
| N09 | C04 | C05 | C06 | 3.7° | 0.3° |
| C04 | N09 | C08 | N07 | 1.9° | 0.5° |
| C04 | N09 | C08 | N10 | 179.3° | 179.7° |
| N09 | C04 | N03 | H6 | 124.1° | 179.7° |
| C05 | C06 | N07 | H7 | 180.0° | 179.9° |
| C05 | C06 | N07 | C08 | 3.1° | 0.1° |
| N09 | C08 | N07 | C06 | 4.8° | 0.2° |
| N09 | C08 | N07 | N10 | 177.4° | 179.8° |
| N09 | C08 | N10 | C11 | 5.6° | 178.7° |
| N09 | C08 | N10 | H8 | 174.4° | 1.2° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | C19 | 178.4° | 179.9° |
| C12 | C13 | C14 | C15 | 1.9° | 0.0° |
| C13 | C12 | C11 | N10 | 176.7° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.3° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C19 | O20 | 109.8° | 51.0° |
| C13 | C14 | C19 | C15 | 176.5° | 179.9° |
| C13 | C14 | C19 | N21 | 81.0° | 129.0° |
| C13 | C14 | C15 | C16 | 3.2° | 0.3° |
| C14 | C13 | C12 | H9 | 179.5° | 180.0° |
| C13 | C14 | C15 | H10 | 176.8° | 180.0° |
| C12 | C11 | N10 | C08 | 19.7° | 34.0° |
| C12 | C11 | N10 | C16 | 177.1° | 179.7° |
| C12 | C11 | C16 | C15 | 1.6° | 0.5° |
| C12 | C11 | C16 | O17 | 179.5° | 179.7° |
| C12 | C11 | N10 | H8 | 160.3° | 146.0° |
| C06 | N07 | C08 | N10 | 177.7° | 180.0° |
| O20 | C19 | C14 | N21 | 169.3° | 180.0° |
| O20 | C19 | C14 | C15 | 66.7° | 129.1° |
| O20 | C19 | N21 | C26 | 179.0° | 175.9° |
| O20 | C19 | N21 | C22 | 12.4° | 3.7° |
| N07 | C08 | N10 | C11 | 171.8° | 1.1° |
| C08 | N07 | C06 | H7 | 176.9° | 180.0° |
| N07 | C08 | N10 | H8 | 8.2° | 179.0° |
| C08 | N10 | C11 | H8 | 180.0° | 179.9° |
| C08 | N10 | C11 | C16 | 163.2° | 146.3° |
| C14 | C19 | N21 | C26 | 11.7° | 4.1° |
| C14 | C19 | N21 | C22 | 156.9° | 176.3° |
| C19 | C14 | C15 | C16 | 179.7° | 179.8° |
| C19 | C14 | C15 | H10 | 0.2° | 0.1° |
| N21 | C19 | C14 | C15 | 102.6° | 50.9° |
| C19 | N21 | C26 | C22 | 169.1° | 179.7° |
| C19 | N21 | C26 | C25 | 125.0° | 129.4° |
| C19 | N21 | C22 | C23 | 102.4° | 129.5° |
| C19 | N21 | C22 | H14 | 17.4° | 9.8° |
| C19 | N21 | C22 | H15 | 137.8° | 110.8° |
| C19 | N21 | C26 | H20 | 115.0° | 110.8° |
| C19 | N21 | C26 | H21 | 5.1° | 9.8° |
| C14 | C15 | C16 | C11 | 3.1° | 0.5° |
| C14 | C15 | C16 | H10 | 180.0° | 179.7° |
| C14 | C15 | C16 | O17 | 179.1° | 179.7° |
| N10 | C11 | C16 | C15 | 175.6° | 179.7° |
| N10 | C11 | C16 | O17 | 2.3° | 0.0° |
| N10 | C11 | C12 | H9 | 3.3° | 0.0° |
| C11 | C16 | C15 | O17 | 177.8° | 179.8° |
| C11 | C16 | O17 | C18 | 166.6° | 180.0° |
| C16 | C11 | N10 | H8 | 16.8° | 33.7° |
| C16 | C11 | C12 | H9 | 179.6° | 179.7° |
| C11 | C16 | C15 | H10 | 176.9° | 179.7° |
| N21 | C26 | C25 | H20 | 120.0° | 119.7° |
| N21 | C26 | C25 | H21 | 120.0° | 119.6° |
| C26 | N21 | C22 | C23 | 67.1° | 50.8° |
| N21 | C26 | C25 | O24 | 24.9° | 52.6° |
| C26 | N21 | C22 | H14 | 173.1° | 170.5° |
| C26 | N21 | C22 | H15 | 52.6° | 68.9° |
| N21 | C26 | C25 | H18 | 146.4° | 67.4° |
| N21 | C26 | C25 | H19 | 96.5° | 172.4° |
| N21 | C26 | H20 | H21 | 120.0° | 120.5° |
| C22 | N21 | C26 | C25 | 44.0° | 50.9° |
| N21 | C22 | C23 | H14 | 119.8° | 119.7° |
| N21 | C22 | C23 | H15 | 119.8° | 119.7° |
| N21 | C22 | C23 | O24 | 64.4° | 52.3° |
| N21 | C22 | H14 | H15 | 120.7° | 120.5° |
| N21 | C22 | C23 | H16 | 55.0° | 67.6° |
| N21 | C22 | C23 | H17 | 176.3° | 172.2° |
| C22 | N21 | C26 | H20 | 76.0° | 68.9° |
| C22 | N21 | C26 | H21 | 164.0° | 170.5° |
| C26 | C25 | O24 | H18 | 121.4° | 120.1° |
| C26 | C25 | O24 | H19 | 121.4° | 119.9° |
| C26 | C25 | O24 | C23 | 30.8° | 62.7° |
| C26 | C25 | H18 | H19 | 115.5° | 120.2° |
| C25 | C26 | H20 | H21 | 120.0° | 120.7° |
| C22 | C23 | O24 | C25 | 48.5° | 62.6° |
| C22 | C23 | O24 | H16 | 119.3° | 120.0° |
| C22 | C23 | O24 | H17 | 119.4° | 119.9° |
| C23 | C22 | H14 | H15 | 120.7° | 120.6° |
| C22 | C23 | H16 | H17 | 121.9° | 120.1° |
| C15 | C16 | O17 | C18 | 15.5° | 0.2° |
| O17 | C16 | C15 | H10 | 0.9° | 0.0° |
| C16 | O17 | C18 | H11 | 180.0° | 60.0° |
| C16 | O17 | C18 | H12 | 60.0° | 60.0° |
| C16 | O17 | C18 | H13 | 60.0° | 180.0° |
| C25 | O24 | C23 | H16 | 70.8° | 57.4° |
| C25 | O24 | C23 | H17 | 167.9° | 177.5° |
| O24 | C25 | H18 | H19 | 115.5° | 120.1° |
| O24 | C25 | C26 | H20 | 95.0° | 67.1° |
| O24 | C25 | C26 | H21 | 144.9° | 172.1° |
| O24 | C23 | C22 | H14 | 175.8° | 172.0° |
| O24 | C23 | C22 | H15 | 55.4° | 67.4° |
| O24 | C23 | H16 | H17 | 121.9° | 120.1° |
| C23 | O24 | C25 | H18 | 152.3° | 57.3° |
| C23 | O24 | C25 | H19 | 90.6° | 177.4° |
| O17 | C18 | H11 | H12 | 120.0° | 120.0° |
| O17 | C18 | H11 | H13 | 120.0° | 120.0° |
| O17 | C18 | H12 | H13 | 120.0° | 119.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.7° | 60.0° |
| H1 | C01 | C02 | H5 | 59.7° | 180.0° |
| H2 | C01 | C02 | H4 | 60.4° | 180.0° |
| H2 | C01 | C02 | H5 | 179.7° | 60.1° |
| H3 | C01 | C02 | H4 | 179.7° | 60.0° |
| H3 | C01 | C02 | H5 | 60.3° | 60.0° |
| H4 | C02 | N03 | H6 | 129.8° | 119.9° |
| H5 | C02 | N03 | H6 | 10.5° | 120.1° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H14 | C22 | C23 | H16 | 64.8° | 52.1° |
| H14 | C22 | C23 | H17 | 56.5° | 68.1° |
| H15 | C22 | C23 | H16 | 174.8° | 172.7° |
| H15 | C22 | C23 | H17 | 64.0° | 52.5° |
| H18 | C25 | C26 | H20 | 26.4° | 172.9° |
| H18 | C25 | C26 | H21 | 93.6° | 52.2° |
| H19 | C25 | C26 | H20 | 143.6° | 52.7° |
| H19 | C25 | C26 | H21 | 23.5° | 68.0° |
