A1EGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | N10 | sing | 1.47Å | 1.44Å | |
| N11 | N10 | sing | 1.29Å | 1.38Å | Aromatic |
| N11 | C26 | doub | 1.31Å | 1.33Å | Aromatic |
| N10 | C23 | sing | 1.37Å | 1.32Å | Aromatic |
| F03 | C28 | sing | 1.40Å | 1.36Å | |
| F04 | C28 | sing | 1.40Å | 1.36Å | |
| C26 | C28 | sing | 1.51Å | 1.51Å | |
| C26 | C25 | sing | 1.40Å | 1.35Å | Aromatic |
| C28 | F02 | sing | 1.40Å | 1.36Å | |
| C23 | C25 | doub | 1.38Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.47Å | 1.51Å | |
| N09 | C24 | sing | 1.35Å | 1.44Å | |
| N09 | C22 | sing | 1.40Å | 1.44Å | |
| C24 | O07 | doub | 1.22Å | 1.18Å | |
| C22 | C20 | doub | 1.39Å | 1.52Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.52Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.52Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.52Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.51Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.52Å | Aromatic |
| C17 | S01 | sing | 1.76Å | 1.79Å | |
| O05 | S01 | doub | 1.42Å | 1.46Å | |
| S01 | O06 | doub | 1.42Å | 1.46Å | |
| S01 | N08 | sing | 1.66Å | 1.70Å | |
| N08 | C13 | sing | 1.47Å | 1.52Å | |
| N08 | C12 | sing | 1.47Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.45Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| N09 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | N10 | N11 | 125.3° | 125.2° |
| C27 | N10 | C23 | 127.4° | 125.2° |
| N10 | C27 | H16 | 109.5° | 109.4° |
| N10 | C27 | H17 | 109.5° | 109.5° |
| N10 | C27 | H18 | 109.5° | 109.5° |
| N10 | N11 | C26 | 107.9° | 110.9° |
| N11 | N10 | C23 | 107.3° | 109.6° |
| N11 | C26 | C28 | 128.5° | 126.1° |
| N11 | C26 | C25 | 108.2° | 107.9° |
| N10 | C23 | C25 | 108.4° | 106.3° |
| N10 | C23 | C24 | 131.1° | 126.9° |
| F03 | C28 | F04 | 110.3° | 109.4° |
| F03 | C28 | C26 | 109.4° | 109.5° |
| F03 | C28 | F02 | 110.1° | 109.5° |
| F04 | C28 | C26 | 109.4° | 109.5° |
| F04 | C28 | F02 | 109.3° | 109.5° |
| C28 | C26 | C25 | 123.3° | 126.0° |
| C26 | C28 | F02 | 108.4° | 109.5° |
| C26 | C25 | C23 | 108.1° | 105.3° |
| C26 | C25 | H15 | 125.9° | 127.3° |
| C25 | C23 | C24 | 120.4° | 126.9° |
| C23 | C25 | H15 | 125.9° | 127.4° |
| C23 | C24 | N09 | 126.3° | 120.0° |
| C23 | C24 | O07 | 116.5° | 120.0° |
| C24 | N09 | C22 | 110.7° | 120.0° |
| N09 | C24 | O07 | 117.2° | 120.0° |
| C24 | N09 | H19 | 124.7° | 120.0° |
| N09 | C22 | C20 | 117.1° | 120.0° |
| N09 | C22 | C21 | 121.9° | 120.1° |
| C22 | N09 | H19 | 124.7° | 120.0° |
| C20 | C22 | C21 | 121.0° | 119.9° |
| C22 | C20 | C18 | 119.9° | 119.9° |
| C22 | C20 | H5 | 120.1° | 120.1° |
| C22 | C21 | C19 | 119.2° | 119.9° |
| C22 | C21 | H6 | 120.4° | 120.1° |
| C20 | C18 | C17 | 118.9° | 120.1° |
| C18 | C20 | H5 | 120.0° | 120.0° |
| C20 | C18 | H13 | 120.5° | 119.9° |
| C21 | C19 | C17 | 119.3° | 120.1° |
| C19 | C21 | H6 | 120.4° | 120.0° |
| C21 | C19 | H14 | 120.3° | 120.0° |
| C18 | C17 | C19 | 121.7° | 120.1° |
| C18 | C17 | S01 | 117.5° | 119.9° |
| C17 | C18 | H13 | 120.6° | 120.0° |
| C19 | C17 | S01 | 120.8° | 119.9° |
| C17 | C19 | H14 | 120.4° | 119.9° |
| C17 | S01 | O05 | 110.3° | 106.4° |
| C17 | S01 | O06 | 112.6° | 106.4° |
| C17 | S01 | N08 | 106.5° | 107.2° |
| O05 | S01 | O06 | 102.5° | 123.2° |
| O05 | S01 | N08 | 112.9° | 106.4° |
| O06 | S01 | N08 | 112.1° | 106.4° |
| S01 | N08 | C13 | 123.1° | 120.6° |
| S01 | N08 | C12 | 122.9° | 120.6° |
| C13 | N08 | C12 | 110.2° | 118.7° |
| N08 | C13 | C15 | 112.1° | 108.8° |
| N08 | C13 | H1 | 108.8° | 109.6° |
| N08 | C13 | H2 | 108.8° | 109.7° |
| N08 | C12 | C14 | 111.3° | 108.8° |
| N08 | C12 | H7 | 109.0° | 109.6° |
| N08 | C12 | H8 | 109.0° | 109.7° |
| C13 | C15 | C16 | 112.5° | 109.3° |
| C15 | C13 | H1 | 108.8° | 109.6° |
| C15 | C13 | H2 | 108.8° | 109.6° |
| C13 | C15 | H3 | 108.7° | 109.5° |
| C13 | C15 | H4 | 108.7° | 109.5° |
| C15 | C16 | C14 | 112.7° | 109.5° |
| C16 | C15 | H3 | 108.7° | 109.5° |
| C16 | C15 | H4 | 108.7° | 109.5° |
| C15 | C16 | H11 | 108.7° | 109.4° |
| C15 | C16 | H12 | 108.6° | 109.4° |
| C12 | C14 | C16 | 111.5° | 109.4° |
| C14 | C12 | H7 | 109.0° | 109.7° |
| C14 | C12 | H8 | 109.0° | 109.6° |
| C12 | C14 | H9 | 109.0° | 109.5° |
| C12 | C14 | H10 | 109.0° | 109.5° |
| C16 | C14 | H9 | 109.0° | 109.5° |
| C16 | C14 | H10 | 109.0° | 109.5° |
| C14 | C16 | H11 | 108.6° | 109.5° |
| C14 | C16 | H12 | 108.7° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.6° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.4° | 109.6° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.4° | 109.5° |
| H16 | C27 | H18 | 109.5° | 109.4° |
| H17 | C27 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | N10 | N11 | C23 | 179.2° | 179.9° |
| C27 | N10 | N11 | C26 | 180.0° | 179.8° |
| C27 | N10 | C23 | C25 | 179.6° | 179.9° |
| C27 | N10 | C23 | C24 | 2.5° | 0.2° |
| N10 | C27 | H16 | H17 | 120.0° | 120.0° |
| N10 | C27 | H16 | H18 | 120.0° | 120.0° |
| N10 | C27 | H17 | H18 | 120.0° | 120.1° |
| N10 | N11 | C26 | C28 | 179.7° | 180.0° |
| N10 | N11 | C26 | C25 | 0.1° | 0.2° |
| N11 | N10 | C23 | C25 | 1.2° | 0.0° |
| N11 | N10 | C23 | C24 | 178.3° | 179.9° |
| N11 | N10 | C27 | H16 | 0.0° | 96.3° |
| N11 | N10 | C27 | H17 | 120.0° | 23.7° |
| N11 | N10 | C27 | H18 | 120.0° | 143.8° |
| C26 | N11 | N10 | C23 | 0.9° | 0.1° |
| N11 | C26 | C28 | F03 | 58.3° | 29.7° |
| N11 | C26 | C28 | F04 | 62.6° | 149.7° |
| N11 | C26 | C28 | C25 | 179.8° | 179.7° |
| N11 | C26 | C28 | F02 | 178.4° | 90.3° |
| N11 | C26 | C25 | C23 | 0.6° | 0.2° |
| N11 | C26 | C25 | H15 | 179.4° | 179.7° |
| N10 | C23 | C25 | C26 | 1.2° | 0.1° |
| N10 | C23 | C25 | C24 | 177.4° | 179.9° |
| N10 | C23 | C24 | N09 | 11.8° | 174.9° |
| N10 | C23 | C24 | O07 | 166.7° | 5.2° |
| N10 | C23 | C25 | H15 | 178.8° | 179.8° |
| C23 | N10 | C27 | H16 | 179.0° | 83.8° |
| C23 | N10 | C27 | H17 | 59.0° | 156.2° |
| C23 | N10 | C27 | H18 | 61.0° | 36.1° |
| F03 | C28 | F04 | C26 | 120.3° | 120.0° |
| F03 | C28 | F04 | F02 | 121.2° | 119.9° |
| F03 | C28 | C26 | F02 | 120.1° | 120.0° |
| F03 | C28 | C26 | C25 | 121.9° | 150.0° |
| F04 | C28 | C26 | F02 | 119.0° | 120.0° |
| F04 | C28 | C26 | C25 | 117.2° | 30.1° |
| C28 | C26 | C25 | C23 | 179.5° | 180.0° |
| C28 | C26 | C25 | H15 | 0.5° | 0.1° |
| C25 | C26 | C28 | F02 | 1.8° | 90.0° |
| C26 | C25 | C23 | H15 | 180.0° | 179.9° |
| C26 | C25 | C23 | C24 | 178.6° | 180.0° |
| C25 | C23 | C24 | N09 | 171.5° | 5.0° |
| C25 | C23 | C24 | O07 | 10.1° | 174.9° |
| C23 | C24 | N09 | O07 | 178.4° | 179.9° |
| C23 | C24 | N09 | C22 | 178.1° | 171.2° |
| C24 | C23 | C25 | H15 | 1.4° | 0.1° |
| C23 | C24 | N09 | H19 | 1.9° | 8.9° |
| C24 | N09 | C22 | H19 | 180.0° | 179.9° |
| C24 | N09 | C22 | C20 | 108.9° | 157.4° |
| C24 | N09 | C22 | C21 | 68.6° | 22.3° |
| C22 | N09 | C24 | O07 | 0.4° | 8.8° |
| N09 | C22 | C20 | C21 | 177.5° | 179.7° |
| N09 | C22 | C20 | C18 | 179.0° | 180.0° |
| N09 | C22 | C21 | C19 | 178.7° | 180.0° |
| N09 | C22 | C20 | H5 | 1.0° | 0.0° |
| N09 | C22 | C21 | H6 | 1.3° | 0.0° |
| O07 | C24 | N09 | H19 | 179.7° | 171.2° |
| C22 | C20 | C18 | H5 | 180.0° | 179.9° |
| C20 | C22 | C21 | C19 | 1.3° | 0.3° |
| C22 | C20 | C18 | C17 | 0.5° | 0.1° |
| C20 | C22 | C21 | H6 | 178.7° | 179.7° |
| C22 | C20 | C18 | H13 | 179.5° | 179.9° |
| C20 | C22 | N09 | H19 | 71.1° | 22.7° |
| C21 | C22 | C20 | C18 | 1.5° | 0.4° |
| C22 | C21 | C19 | H6 | 180.0° | 180.0° |
| C22 | C21 | C19 | C17 | 0.2° | 0.0° |
| C21 | C22 | C20 | H5 | 178.5° | 179.7° |
| C22 | C21 | C19 | H14 | 179.8° | 180.0° |
| C21 | C22 | N09 | H19 | 111.5° | 157.6° |
| C20 | C18 | C17 | H13 | 180.0° | 180.0° |
| C20 | C18 | C17 | C19 | 0.6° | 0.2° |
| C20 | C18 | C17 | S01 | 179.5° | 180.0° |
| C21 | C19 | C17 | C18 | 0.7° | 0.2° |
| C21 | C19 | C17 | H14 | 180.0° | 180.0° |
| C21 | C19 | C17 | S01 | 179.6° | 180.0° |
| C18 | C17 | C19 | S01 | 178.9° | 179.8° |
| C18 | C17 | S01 | O05 | 35.6° | 156.5° |
| C18 | C17 | S01 | O06 | 149.5° | 23.5° |
| C18 | C17 | S01 | N08 | 87.2° | 90.0° |
| C17 | C18 | C20 | H5 | 179.4° | 180.0° |
| C18 | C17 | C19 | H14 | 179.3° | 179.8° |
| C19 | C17 | S01 | O05 | 145.5° | 23.3° |
| C19 | C17 | S01 | O06 | 31.6° | 156.2° |
| C19 | C17 | S01 | N08 | 91.7° | 90.3° |
| C17 | C19 | C21 | H6 | 179.8° | 180.0° |
| C19 | C17 | C18 | H13 | 179.4° | 179.8° |
| C17 | S01 | O05 | O06 | 120.1° | 122.9° |
| C17 | S01 | O05 | N08 | 119.0° | 114.1° |
| C17 | S01 | O06 | N08 | 120.1° | 114.1° |
| C17 | S01 | N08 | C13 | 95.7° | 90.0° |
| C17 | S01 | N08 | C12 | 108.5° | 90.0° |
| S01 | C17 | C18 | H13 | 0.5° | 0.0° |
| S01 | C17 | C19 | H14 | 0.4° | 0.0° |
| O05 | S01 | O06 | N08 | 121.4° | 123.0° |
| O05 | S01 | N08 | C13 | 25.5° | 23.6° |
| O05 | S01 | N08 | C12 | 130.3° | 156.5° |
| O06 | S01 | N08 | C13 | 140.8° | 156.5° |
| O06 | S01 | N08 | C12 | 15.0° | 23.5° |
| S01 | N08 | C13 | C12 | 158.5° | 180.0° |
| S01 | N08 | C13 | C15 | 151.0° | 126.4° |
| S01 | N08 | C12 | C14 | 149.0° | 126.4° |
| S01 | N08 | C13 | H1 | 30.6° | 113.8° |
| S01 | N08 | C13 | H2 | 88.6° | 6.5° |
| S01 | N08 | C12 | H7 | 90.7° | 6.5° |
| S01 | N08 | C12 | H8 | 28.7° | 113.8° |
| N08 | C13 | C15 | H1 | 120.4° | 119.8° |
| N08 | C13 | C15 | H2 | 120.4° | 120.0° |
| N08 | C13 | C15 | C16 | 52.0° | 54.7° |
| C13 | N08 | C12 | C14 | 52.5° | 53.5° |
| N08 | C13 | H1 | H2 | 118.8° | 120.4° |
| N08 | C13 | C15 | H3 | 68.4° | 65.4° |
| N08 | C13 | C15 | H4 | 172.4° | 174.6° |
| C13 | N08 | C12 | H7 | 67.8° | 173.4° |
| C13 | N08 | C12 | H8 | 172.8° | 66.3° |
| C12 | N08 | C13 | C15 | 50.5° | 53.6° |
| N08 | C12 | C14 | H7 | 120.3° | 119.8° |
| N08 | C12 | C14 | H8 | 120.3° | 119.9° |
| N08 | C12 | C14 | C16 | 56.1° | 54.6° |
| C12 | N08 | C13 | H1 | 170.9° | 66.2° |
| C12 | N08 | C13 | H2 | 69.9° | 173.5° |
| N08 | C12 | H7 | H8 | 119.1° | 120.4° |
| N08 | C12 | C14 | H9 | 176.4° | 174.6° |
| N08 | C12 | C14 | H10 | 64.2° | 65.4° |
| C13 | C15 | C16 | H3 | 120.5° | 120.0° |
| C13 | C15 | C16 | H4 | 120.4° | 119.9° |
| C13 | C15 | C16 | C14 | 55.4° | 61.4° |
| C15 | C13 | H1 | H2 | 118.8° | 120.3° |
| C13 | C15 | H3 | H4 | 118.6° | 120.0° |
| C13 | C15 | C16 | H11 | 175.8° | 178.6° |
| C13 | C15 | C16 | H12 | 65.1° | 58.6° |
| C15 | C16 | C14 | C12 | 57.4° | 61.3° |
| C15 | C16 | C14 | H11 | 120.5° | 120.0° |
| C15 | C16 | C14 | H12 | 120.5° | 120.0° |
| C16 | C15 | C13 | H1 | 172.4° | 65.1° |
| C16 | C15 | C13 | H2 | 68.4° | 174.6° |
| C16 | C15 | H3 | H4 | 118.6° | 120.1° |
| C15 | C16 | C14 | H9 | 177.7° | 178.7° |
| C15 | C16 | C14 | H10 | 63.0° | 58.6° |
| C15 | C16 | H11 | H12 | 118.5° | 120.0° |
| C12 | C14 | C16 | H9 | 120.3° | 120.0° |
| C12 | C14 | C16 | H10 | 120.3° | 120.0° |
| C14 | C12 | H7 | H8 | 119.2° | 120.3° |
| C12 | C14 | H9 | H10 | 119.1° | 120.1° |
| C12 | C14 | C16 | H11 | 177.9° | 178.6° |
| C12 | C14 | C16 | H12 | 63.1° | 58.6° |
| C14 | C16 | C15 | H3 | 65.1° | 58.6° |
| C14 | C16 | C15 | H4 | 175.8° | 178.7° |
| C16 | C14 | C12 | H7 | 64.1° | 174.4° |
| C16 | C14 | C12 | H8 | 176.4° | 65.3° |
| C16 | C14 | H9 | H10 | 119.1° | 120.0° |
| C14 | C16 | H11 | H12 | 118.5° | 120.0° |
| H1 | C13 | C15 | H3 | 52.0° | 174.9° |
| H1 | C13 | C15 | H4 | 67.2° | 54.8° |
| H2 | C13 | C15 | H3 | 171.2° | 54.6° |
| H2 | C13 | C15 | H4 | 52.0° | 65.5° |
| H3 | C15 | C16 | H11 | 55.4° | 61.4° |
| H3 | C15 | C16 | H12 | 174.4° | 178.6° |
| H4 | C15 | C16 | H11 | 63.7° | 58.7° |
| H4 | C15 | C16 | H12 | 55.3° | 61.3° |
| H5 | C20 | C18 | H13 | 0.5° | 0.0° |
| H6 | C21 | C19 | H14 | 0.2° | 0.0° |
| H7 | C12 | C14 | H9 | 56.2° | 65.6° |
| H7 | C12 | C14 | H10 | 175.5° | 54.5° |
| H8 | C12 | C14 | H9 | 63.3° | 54.7° |
| H8 | C12 | C14 | H10 | 56.1° | 174.8° |
| H9 | C14 | C16 | H11 | 61.8° | 58.7° |
| H9 | C14 | C16 | H12 | 57.2° | 61.4° |
| H10 | C14 | C16 | H11 | 57.5° | 61.4° |
| H10 | C14 | C16 | H12 | 176.6° | 178.6° |
| H16 | C27 | H17 | H18 | 120.0° | 120.0° |






