A1E5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | N20 | sing | 1.40Å | 1.35Å | Aromatic |
| N19 | C18 | sing | 1.35Å | 1.32Å | Aromatic |
| N20 | C16 | doub | 1.32Å | 1.30Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.53Å | |
| N14 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.34Å | Aromatic |
| C10 | N09 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C21 | sing | 1.46Å | 1.43Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.31Å | Aromatic |
| C28 | N27 | sing | 1.46Å | 1.44Å | |
| C21 | C23 | sing | 1.48Å | 1.52Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | N07 | sing | 1.39Å | 1.44Å | |
| N27 | C23 | sing | 1.37Å | 1.31Å | Aromatic |
| N27 | N26 | sing | 1.40Å | 1.37Å | Aromatic |
| C02 | N07 | sing | 1.47Å | 1.46Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| N07 | C06 | sing | 1.47Å | 1.45Å | |
| C03 | O04 | sing | 1.43Å | 1.37Å | |
| N26 | C25 | doub | 1.31Å | 1.33Å | Aromatic |
| O04 | C05 | sing | 1.43Å | 1.37Å | |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | 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 | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| N19 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | N19 | C18 | 106.8° | 108.2° |
| N19 | N20 | C16 | 111.7° | 108.1° |
| N20 | N19 | H21 | 126.6° | 125.9° |
| N19 | C18 | C17 | 107.6° | 108.0° |
| N19 | C18 | H2 | 126.2° | 126.1° |
| C18 | N19 | H21 | 126.6° | 125.9° |
| N20 | C16 | C17 | 106.0° | 107.9° |
| N20 | C16 | C15 | 123.2° | 126.1° |
| C18 | C17 | C16 | 107.9° | 107.8° |
| C18 | C17 | H1 | 126.0° | 126.1° |
| C17 | C18 | H2 | 126.2° | 126.0° |
| C17 | C16 | C15 | 130.8° | 126.1° |
| C16 | C17 | H1 | 126.1° | 126.1° |
| C16 | C15 | N14 | 116.1° | 120.1° |
| C16 | C15 | C10 | 125.0° | 120.2° |
| C13 | N14 | C15 | 122.2° | 122.7° |
| N14 | C13 | C12 | 119.9° | 121.8° |
| N14 | C13 | H14 | 120.0° | 119.1° |
| N14 | C15 | C10 | 118.9° | 119.7° |
| C13 | C12 | C11 | 120.5° | 118.8° |
| C13 | C12 | H13 | 119.8° | 120.6° |
| C12 | C13 | H14 | 120.1° | 119.1° |
| C15 | C10 | C11 | 120.1° | 118.1° |
| C15 | C10 | N09 | 121.4° | 121.9° |
| C12 | C11 | C10 | 118.4° | 118.8° |
| C12 | C11 | C21 | 121.0° | 122.4° |
| C11 | C12 | H13 | 119.7° | 120.6° |
| C11 | C10 | N09 | 118.5° | 120.0° |
| C10 | C11 | C21 | 120.5° | 118.8° |
| C10 | N09 | C08 | 123.1° | 122.2° |
| C11 | C21 | C23 | 121.5° | 121.4° |
| C11 | C21 | C22 | 118.6° | 117.1° |
| N09 | C08 | C22 | 122.0° | 122.5° |
| N09 | C08 | N07 | 116.8° | 118.8° |
| C28 | N27 | C23 | 126.5° | 126.1° |
| C28 | N27 | N26 | 123.8° | 126.1° |
| N27 | C28 | H18 | 109.5° | 109.5° |
| N27 | C28 | H19 | 109.5° | 109.5° |
| N27 | C28 | H20 | 109.5° | 109.5° |
| C23 | C21 | C22 | 119.8° | 121.4° |
| C21 | C23 | N27 | 129.5° | 126.4° |
| C21 | C23 | C24 | 123.2° | 126.5° |
| C21 | C22 | C08 | 117.3° | 119.4° |
| C21 | C22 | H15 | 121.4° | 120.3° |
| C22 | C08 | N07 | 121.2° | 118.7° |
| C08 | C22 | H15 | 121.4° | 120.3° |
| C08 | N07 | C02 | 121.9° | 111.0° |
| C08 | N07 | C06 | 123.1° | 111.0° |
| C23 | N27 | N26 | 109.7° | 107.7° |
| N27 | C23 | C24 | 107.3° | 107.1° |
| N27 | N26 | C25 | 107.9° | 108.8° |
| N07 | C02 | C03 | 112.1° | 109.2° |
| N07 | C02 | C01 | 108.8° | 109.5° |
| C02 | N07 | C06 | 111.3° | 110.7° |
| N07 | C02 | H6 | 109.8° | 109.5° |
| C03 | C02 | C01 | 108.3° | 109.5° |
| C02 | C03 | O04 | 112.7° | 109.3° |
| C03 | C02 | H6 | 109.0° | 109.5° |
| C02 | C03 | H7 | 108.7° | 109.5° |
| C02 | C03 | H8 | 108.7° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 108.8° | 109.6° |
| C23 | C24 | C25 | 108.0° | 107.7° |
| C23 | C24 | H16 | 126.0° | 126.2° |
| N07 | C06 | C05 | 114.2° | 109.3° |
| N07 | C06 | H11 | 108.3° | 109.5° |
| N07 | C06 | H12 | 108.3° | 109.5° |
| C03 | O04 | C05 | 111.8° | 113.7° |
| O04 | C03 | H7 | 108.6° | 109.5° |
| O04 | C03 | H8 | 108.7° | 109.5° |
| N26 | C25 | C24 | 107.1° | 108.7° |
| N26 | C25 | H17 | 126.4° | 125.7° |
| O04 | C05 | C06 | 111.7° | 109.3° |
| O04 | C05 | H9 | 108.9° | 109.5° |
| O04 | C05 | H10 | 108.9° | 109.5° |
| C25 | C24 | H16 | 126.0° | 126.2° |
| C24 | C25 | H17 | 126.4° | 125.6° |
| C06 | C05 | H9 | 108.9° | 109.5° |
| C06 | C05 | H10 | 108.9° | 109.5° |
| C05 | C06 | H11 | 108.3° | 109.5° |
| C05 | C06 | H12 | 108.3° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H11 | C06 | H12 | 109.4° | 109.5° |
| H18 | C28 | H19 | 109.4° | 109.4° |
| H18 | C28 | H20 | 109.5° | 109.5° |
| H19 | C28 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | N19 | C18 | H21 | 180.0° | 179.9° |
| N20 | N19 | C18 | C17 | 0.3° | 0.2° |
| N19 | N20 | C16 | C17 | 0.2° | 0.2° |
| N19 | N20 | C16 | C15 | 179.9° | 179.9° |
| N20 | N19 | C18 | H2 | 179.7° | 179.8° |
| C18 | N19 | N20 | C16 | 0.1° | 0.0° |
| N19 | C18 | C17 | H2 | 180.0° | 180.0° |
| N19 | C18 | C17 | C16 | 0.4° | 0.3° |
| N19 | C18 | C17 | H1 | 179.6° | 180.0° |
| N20 | C16 | C17 | C18 | 0.4° | 0.3° |
| N20 | C16 | C17 | C15 | 179.7° | 180.0° |
| N20 | C16 | C15 | N14 | 14.6° | 155.0° |
| N20 | C16 | C15 | C10 | 165.0° | 25.0° |
| N20 | C16 | C17 | H1 | 179.6° | 180.0° |
| C16 | N20 | N19 | H21 | 180.0° | 180.0° |
| C18 | C17 | C16 | H1 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 179.9° | 179.7° |
| C17 | C18 | N19 | H21 | 179.7° | 179.9° |
| C17 | C16 | C15 | N14 | 165.7° | 25.0° |
| C17 | C16 | C15 | C10 | 14.6° | 155.0° |
| C16 | C17 | C18 | H2 | 179.6° | 179.8° |
| C16 | C15 | N14 | C13 | 179.4° | 179.5° |
| C16 | C15 | N14 | C10 | 179.7° | 180.0° |
| C16 | C15 | C10 | C11 | 179.6° | 180.0° |
| C16 | C15 | C10 | N09 | 0.6° | 0.2° |
| C15 | C16 | C17 | H1 | 0.1° | 0.0° |
| N14 | C13 | C12 | H14 | 180.0° | 179.5° |
| C13 | N14 | C15 | C10 | 0.2° | 0.5° |
| N14 | C13 | C12 | C11 | 0.3° | 0.4° |
| N14 | C13 | C12 | H13 | 179.6° | 179.5° |
| C15 | N14 | C13 | C12 | 0.0° | 0.7° |
| N14 | C15 | C10 | C11 | 0.0° | 0.0° |
| N14 | C15 | C10 | N09 | 179.8° | 179.8° |
| C15 | N14 | C13 | H14 | 179.9° | 179.8° |
| C13 | C12 | C11 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | C21 | 179.4° | 180.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.2° |
| C15 | C10 | C11 | N09 | 179.8° | 179.8° |
| C15 | C10 | C11 | C21 | 179.6° | 179.8° |
| C15 | C10 | N09 | C08 | 179.8° | 179.8° |
| C12 | C11 | C10 | C21 | 179.9° | 180.0° |
| C12 | C11 | C10 | N09 | 179.8° | 180.0° |
| C12 | C11 | C21 | C23 | 1.3° | 0.0° |
| C12 | C11 | C21 | C22 | 179.3° | 180.0° |
| C11 | C12 | C13 | H14 | 179.7° | 180.0° |
| C11 | C10 | N09 | C08 | 0.3° | 0.0° |
| C10 | C11 | C21 | C23 | 178.8° | 180.0° |
| C10 | C11 | C21 | C22 | 0.8° | 0.0° |
| C10 | C11 | C12 | H13 | 179.4° | 179.9° |
| N09 | C10 | C11 | C21 | 0.3° | 0.0° |
| C10 | N09 | C08 | C22 | 0.4° | 0.0° |
| C10 | N09 | C08 | N07 | 179.7° | 180.0° |
| C11 | C21 | C23 | C22 | 178.0° | 180.0° |
| C11 | C21 | C22 | C08 | 0.7° | 0.0° |
| C11 | C21 | C23 | N27 | 76.5° | 131.5° |
| C11 | C21 | C23 | C24 | 103.3° | 48.2° |
| C21 | C11 | C12 | H13 | 0.7° | 0.0° |
| C11 | C21 | C22 | H15 | 179.3° | 180.0° |
| N09 | C08 | C22 | C21 | 0.2° | 0.0° |
| N09 | C08 | C22 | N07 | 179.3° | 180.0° |
| N09 | C08 | N07 | C02 | 26.5° | 0.0° |
| N09 | C08 | N07 | C06 | 177.0° | 123.6° |
| N09 | C08 | C22 | H15 | 179.8° | 180.0° |
| C28 | N27 | C23 | C21 | 0.1° | 0.3° |
| C28 | N27 | C23 | N26 | 180.0° | 179.6° |
| C28 | N27 | C23 | C24 | 180.0° | 180.0° |
| C28 | N27 | N26 | C25 | 179.9° | 180.0° |
| N27 | C28 | H18 | H19 | 120.0° | 120.0° |
| N27 | C28 | H18 | H20 | 120.0° | 120.1° |
| N27 | C28 | H19 | H20 | 120.0° | 120.0° |
| C23 | C21 | C22 | C08 | 178.7° | 180.0° |
| C21 | C23 | N27 | C24 | 179.9° | 179.7° |
| C21 | C23 | N27 | N26 | 179.9° | 179.9° |
| C21 | C23 | C24 | C25 | 180.0° | 180.0° |
| C23 | C21 | C22 | H15 | 1.2° | 0.0° |
| C21 | C23 | C24 | H16 | 0.0° | 0.1° |
| C21 | C22 | C08 | H15 | 180.0° | 179.9° |
| C21 | C22 | C08 | N07 | 179.1° | 180.0° |
| C22 | C21 | C23 | N27 | 105.5° | 48.5° |
| C22 | C21 | C23 | C24 | 74.6° | 131.8° |
| C22 | C08 | N07 | C02 | 154.2° | 180.0° |
| C22 | C08 | N07 | C06 | 2.3° | 56.4° |
| C08 | N07 | C02 | C06 | 159.0° | 123.8° |
| C08 | N07 | C02 | C03 | 164.3° | 177.6° |
| C08 | N07 | C02 | C01 | 76.0° | 62.5° |
| C08 | N07 | C06 | C05 | 150.5° | 177.6° |
| C08 | N07 | C02 | H6 | 42.9° | 57.7° |
| C08 | N07 | C06 | H11 | 29.8° | 62.4° |
| C08 | N07 | C06 | H12 | 88.8° | 57.7° |
| N07 | C08 | C22 | H15 | 0.9° | 0.0° |
| C23 | N27 | N26 | C25 | 0.1° | 0.3° |
| N27 | C23 | C24 | C25 | 0.0° | 0.3° |
| N27 | C23 | C24 | H16 | 179.9° | 179.8° |
| C23 | N27 | C28 | H18 | 180.0° | 84.8° |
| C23 | N27 | C28 | H19 | 60.0° | 155.3° |
| C23 | N27 | C28 | H20 | 60.0° | 35.3° |
| N26 | N27 | C23 | C24 | 0.0° | 0.4° |
| N27 | N26 | C25 | C24 | 0.1° | 0.2° |
| N27 | N26 | C25 | H17 | 179.9° | 179.7° |
| N26 | N27 | C28 | H18 | 0.0° | 94.7° |
| N26 | N27 | C28 | H19 | 120.0° | 25.2° |
| N26 | N27 | C28 | H20 | 120.0° | 145.2° |
| N07 | C02 | C03 | C01 | 120.0° | 119.9° |
| N07 | C02 | C03 | H6 | 121.8° | 119.9° |
| N07 | C02 | C01 | H6 | 119.5° | 120.1° |
| N07 | C02 | C03 | O04 | 18.2° | 56.8° |
| C02 | N07 | C06 | C05 | 50.8° | 58.6° |
| N07 | C02 | C01 | H3 | 180.0° | 60.0° |
| N07 | C02 | C01 | H4 | 60.0° | 180.0° |
| N07 | C02 | C01 | H5 | 60.0° | 60.0° |
| N07 | C02 | C03 | H7 | 102.2° | 176.8° |
| N07 | C02 | C03 | H8 | 138.7° | 63.2° |
| C02 | N07 | C06 | H11 | 171.5° | 61.3° |
| C02 | N07 | C06 | H12 | 69.9° | 178.6° |
| C03 | C02 | C01 | H6 | 118.4° | 120.2° |
| C03 | C02 | N07 | C06 | 36.8° | 58.6° |
| C02 | C03 | O04 | H7 | 120.5° | 119.9° |
| C02 | C03 | O04 | H8 | 120.5° | 120.0° |
| C02 | C03 | O04 | C05 | 64.8° | 58.6° |
| C03 | C02 | C01 | H3 | 57.9° | 179.8° |
| C03 | C02 | C01 | H4 | 62.1° | 60.3° |
| C03 | C02 | C01 | H5 | 177.9° | 59.8° |
| C02 | C03 | H7 | H8 | 118.6° | 120.0° |
| C01 | C02 | N07 | C06 | 83.0° | 61.3° |
| C01 | C02 | C03 | O04 | 138.3° | 63.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.1° |
| C02 | C01 | H4 | H5 | 120.0° | 120.1° |
| C01 | C02 | C03 | H7 | 17.8° | 56.9° |
| C01 | C02 | C03 | H8 | 101.3° | 177.0° |
| C23 | C24 | C25 | N26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H16 | 180.0° | 179.9° |
| C23 | C24 | C25 | H17 | 179.9° | 180.0° |
| N07 | C06 | C05 | O04 | 7.9° | 56.9° |
| N07 | C06 | C05 | H11 | 120.7° | 120.0° |
| N07 | C06 | C05 | H12 | 120.7° | 120.0° |
| C06 | N07 | C02 | H6 | 158.1° | 178.5° |
| N07 | C06 | C05 | H9 | 128.2° | 63.1° |
| N07 | C06 | C05 | H10 | 112.5° | 176.8° |
| N07 | C06 | H11 | H12 | 117.8° | 120.1° |
| C03 | O04 | C05 | C06 | 49.9° | 58.7° |
| O04 | C03 | C02 | H6 | 103.5° | 176.8° |
| O04 | C03 | H7 | H8 | 118.5° | 120.1° |
| C03 | O04 | C05 | H9 | 70.4° | 61.3° |
| C03 | O04 | C05 | H10 | 170.3° | 178.6° |
| N26 | C25 | C24 | H17 | 180.0° | 179.9° |
| N26 | C25 | C24 | H16 | 179.9° | 180.0° |
| O04 | C05 | C06 | H9 | 120.3° | 120.0° |
| O04 | C05 | C06 | H10 | 120.3° | 119.9° |
| C05 | O04 | C03 | H7 | 55.6° | 178.6° |
| C05 | O04 | C03 | H8 | 174.7° | 61.3° |
| O04 | C05 | H9 | H10 | 119.0° | 120.1° |
| O04 | C05 | C06 | H11 | 128.5° | 63.1° |
| O04 | C05 | C06 | H12 | 112.8° | 176.9° |
| C06 | C05 | H9 | H10 | 119.0° | 120.1° |
| C05 | C06 | H11 | H12 | 117.9° | 120.1° |
| H1 | C17 | C18 | H2 | 0.4° | 0.0° |
| H2 | C18 | N19 | H21 | 0.3° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 60.4° | 60.1° |
| H4 | C01 | C02 | H6 | 179.6° | 59.9° |
| H5 | C01 | C02 | H6 | 59.6° | 179.9° |
| H6 | C02 | C03 | H7 | 136.0° | 63.3° |
| H6 | C02 | C03 | H8 | 17.0° | 56.8° |
| H9 | C05 | C06 | H11 | 111.1° | 177.0° |
| H9 | C05 | C06 | H12 | 7.5° | 56.9° |
| H10 | C05 | C06 | H11 | 8.2° | 56.8° |
| H10 | C05 | C06 | H12 | 126.8° | 63.2° |
| H13 | C12 | C13 | H14 | 0.3° | 0.1° |
| H16 | C24 | C25 | H17 | 0.2° | 0.1° |
| H18 | C28 | H19 | H20 | 120.0° | 120.0° |
