A1D46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.17Å | |
| N23 | C22 | sing | 1.38Å | 1.34Å | Aromatic |
| N23 | C24 | sing | 1.36Å | 1.34Å | Aromatic |
| C22 | C26 | doub | 1.41Å | 1.37Å | Aromatic |
| C24 | N25 | doub | 1.30Å | 1.33Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.57Å | |
| C19 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.47Å | 1.50Å | |
| C02 | N17 | sing | 1.34Å | 1.45Å | |
| C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | N25 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | C03 | doub | 1.36Å | 1.33Å | |
| C03 | C04 | sing | 1.48Å | 1.52Å | |
| N17 | C16 | sing | 1.39Å | 1.53Å | |
| C04 | C16 | doub | 1.40Å | 1.45Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.48Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C07 | sing | 1.53Å | 1.51Å | |
| C11 | N10 | sing | 1.47Å | 1.53Å | |
| O06 | C05 | sing | 1.36Å | 1.47Å | |
| O06 | C07 | sing | 1.43Å | 1.44Å | |
| C05 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| N10 | C09 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.38Å | 1.46Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.57Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| N10 | H7 | sing | 1.01Å | 1.00Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| N23 | H21 | sing | 0.97Å | 1.00Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 119.6° | 120.2° |
| C21 | C20 | C19 | 122.3° | 120.4° |
| C21 | C20 | H19 | 118.8° | 119.8° |
| C20 | C21 | H20 | 120.2° | 119.9° |
| C21 | C22 | N23 | 132.4° | 133.8° |
| C21 | C22 | C26 | 119.7° | 120.2° |
| C22 | C21 | H20 | 120.2° | 119.9° |
| C20 | C19 | C18 | 116.5° | 119.9° |
| C20 | C19 | C27 | 118.0° | 120.1° |
| C19 | C20 | H19 | 118.8° | 119.8° |
| O01 | C02 | C03 | 127.0° | 126.1° |
| O01 | C02 | N17 | 124.9° | 126.0° |
| C22 | N23 | C24 | 108.5° | 107.4° |
| N23 | C22 | C26 | 107.9° | 106.0° |
| C22 | N23 | H21 | 125.7° | 126.3° |
| N23 | C24 | N25 | 108.3° | 110.2° |
| C24 | N23 | H21 | 125.7° | 126.3° |
| N23 | C24 | H22 | 125.8° | 124.9° |
| C22 | C26 | C27 | 120.1° | 119.6° |
| C22 | C26 | N25 | 106.5° | 106.9° |
| C24 | N25 | C26 | 108.7° | 109.5° |
| N25 | C24 | H22 | 125.9° | 124.9° |
| C18 | C19 | C27 | 125.5° | 120.0° |
| C19 | C18 | C03 | 128.1° | 120.0° |
| C19 | C18 | H17 | 115.9° | 120.0° |
| C19 | C27 | C26 | 120.2° | 119.5° |
| C19 | C27 | H24 | 119.9° | 120.3° |
| C03 | C02 | N17 | 108.1° | 107.9° |
| C02 | C03 | C18 | 128.0° | 127.5° |
| C02 | C03 | C04 | 108.4° | 105.0° |
| C02 | N17 | C16 | 107.8° | 111.4° |
| C02 | N17 | H16 | 126.1° | 124.3° |
| C27 | C26 | N25 | 133.4° | 133.5° |
| C26 | C27 | H24 | 119.9° | 120.3° |
| C18 | C03 | C04 | 123.6° | 127.5° |
| C03 | C18 | H17 | 116.0° | 119.9° |
| C03 | C04 | C16 | 106.6° | 106.4° |
| C03 | C04 | C05 | 133.2° | 133.3° |
| N17 | C16 | C04 | 109.1° | 109.3° |
| N17 | C16 | C15 | 129.9° | 131.6° |
| C16 | N17 | H16 | 126.1° | 124.3° |
| C16 | C04 | C05 | 120.2° | 120.3° |
| C04 | C16 | C15 | 121.0° | 119.1° |
| C04 | C05 | O06 | 123.2° | 120.2° |
| C04 | C05 | C13 | 117.4° | 119.6° |
| C16 | C15 | C14 | 118.6° | 120.2° |
| C16 | C15 | H15 | 120.7° | 119.9° |
| C11 | C12 | C07 | 112.1° | 109.3° |
| C12 | C11 | N10 | 115.0° | 109.5° |
| C12 | C11 | H9 | 108.1° | 109.5° |
| C12 | C11 | H10 | 108.0° | 109.4° |
| C11 | C12 | H11 | 108.8° | 109.5° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C12 | C07 | O06 | 112.1° | 109.5° |
| C12 | C07 | C08 | 106.9° | 109.2° |
| C12 | C07 | H2 | 107.9° | 109.5° |
| C07 | C12 | H11 | 108.8° | 109.5° |
| C07 | C12 | H12 | 108.8° | 109.5° |
| C11 | N10 | C09 | 113.7° | 111.2° |
| C11 | N10 | H7 | 108.4° | 111.0° |
| N10 | C11 | H9 | 108.1° | 109.4° |
| N10 | C11 | H10 | 108.1° | 109.5° |
| C05 | O06 | C07 | 115.8° | 117.0° |
| O06 | C05 | C13 | 119.4° | 120.2° |
| O06 | C07 | C08 | 113.1° | 109.5° |
| O06 | C07 | H2 | 108.8° | 109.5° |
| C05 | C13 | C14 | 121.6° | 120.0° |
| C05 | C13 | H13 | 119.2° | 120.0° |
| C15 | C14 | C13 | 121.2° | 120.7° |
| C15 | C14 | H14 | 119.4° | 119.6° |
| C14 | C15 | H15 | 120.7° | 119.9° |
| C07 | C08 | C09 | 112.5° | 109.3° |
| C08 | C07 | H2 | 107.9° | 109.6° |
| C07 | C08 | H3 | 108.7° | 109.5° |
| C07 | C08 | H4 | 108.7° | 109.5° |
| N10 | C09 | C08 | 116.0° | 109.5° |
| N10 | C09 | H5 | 107.8° | 109.5° |
| N10 | C09 | H6 | 107.8° | 109.5° |
| C09 | N10 | H7 | 108.4° | 111.0° |
| C14 | C13 | H13 | 119.2° | 120.0° |
| C13 | C14 | H14 | 119.4° | 119.7° |
| C09 | C08 | H3 | 108.7° | 109.5° |
| C09 | C08 | H4 | 108.7° | 109.5° |
| C08 | C09 | H5 | 107.8° | 109.4° |
| C08 | C09 | H6 | 107.8° | 109.4° |
| H3 | C08 | H4 | 109.5° | 109.6° |
| H5 | C09 | H6 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C21 | C22 | N23 | 179.9° | 180.0° |
| C20 | C21 | C22 | C26 | 0.2° | 0.1° |
| C21 | C20 | C19 | C18 | 179.2° | 180.0° |
| C21 | C20 | C19 | C27 | 0.3° | 0.3° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | N23 | C26 | 179.9° | 179.9° |
| C21 | C22 | N23 | C24 | 179.9° | 180.0° |
| C21 | C22 | C26 | C27 | 0.3° | 0.2° |
| C21 | C22 | C26 | N25 | 179.7° | 180.0° |
| C22 | C21 | C20 | H19 | 179.8° | 179.9° |
| C21 | C22 | N23 | H21 | 0.1° | 0.0° |
| C20 | C19 | C18 | C27 | 178.8° | 179.7° |
| C20 | C19 | C27 | C26 | 0.3° | 0.6° |
| C20 | C19 | C18 | C03 | 152.6° | 140.0° |
| C20 | C19 | C18 | H17 | 27.4° | 40.0° |
| C19 | C20 | C21 | H20 | 179.7° | 180.0° |
| C20 | C19 | C27 | H24 | 179.7° | 179.7° |
| O01 | C02 | C03 | N17 | 179.7° | 179.7° |
| O01 | C02 | C03 | C18 | 2.0° | 0.1° |
| O01 | C02 | C03 | C04 | 179.7° | 179.9° |
| O01 | C02 | N17 | C16 | 179.9° | 179.9° |
| O01 | C02 | N17 | H16 | 0.1° | 0.0° |
| C22 | N23 | C24 | H21 | 180.0° | 180.0° |
| C22 | N23 | C24 | N25 | 0.1° | 0.1° |
| N23 | C22 | C26 | C27 | 179.8° | 179.7° |
| N23 | C22 | C26 | N25 | 0.4° | 0.0° |
| N23 | C22 | C21 | H20 | 0.1° | 0.1° |
| C22 | N23 | C24 | H22 | 179.9° | 180.0° |
| C24 | N23 | C22 | C26 | 0.2° | 0.1° |
| N23 | C24 | N25 | H22 | 180.0° | 180.0° |
| N23 | C24 | N25 | C26 | 0.4° | 0.0° |
| C22 | C26 | N25 | C24 | 0.5° | 0.0° |
| C22 | C26 | C27 | C19 | 0.3° | 0.5° |
| C22 | C26 | C27 | N25 | 179.2° | 179.7° |
| C26 | C22 | C21 | H20 | 179.8° | 180.0° |
| C26 | C22 | N23 | H21 | 179.8° | 180.0° |
| C22 | C26 | C27 | H24 | 179.7° | 179.7° |
| C24 | N25 | C26 | C27 | 179.8° | 179.7° |
| N25 | C24 | N23 | H21 | 179.9° | 180.0° |
| C19 | C18 | C03 | C02 | 66.3° | 9.1° |
| C18 | C19 | C27 | C26 | 179.1° | 179.7° |
| C19 | C18 | C03 | H17 | 180.0° | 180.0° |
| C19 | C18 | C03 | C04 | 116.4° | 171.0° |
| C18 | C19 | C20 | H19 | 0.8° | 0.0° |
| C18 | C19 | C27 | H24 | 0.9° | 0.0° |
| C19 | C27 | C26 | H24 | 180.0° | 179.7° |
| C19 | C27 | C26 | N25 | 179.5° | 179.8° |
| C27 | C19 | C18 | C03 | 28.6° | 39.8° |
| C27 | C19 | C18 | H17 | 151.4° | 140.2° |
| C27 | C19 | C20 | H19 | 179.7° | 179.8° |
| C02 | C03 | C18 | C04 | 177.3° | 180.0° |
| C03 | C02 | N17 | C16 | 0.2° | 0.4° |
| C02 | C03 | C04 | C16 | 0.9° | 0.0° |
| C02 | C03 | C04 | C05 | 179.0° | 179.9° |
| C03 | C02 | N17 | H16 | 179.8° | 179.7° |
| C02 | C03 | C18 | H17 | 113.7° | 170.9° |
| N17 | C02 | C03 | C18 | 178.3° | 179.8° |
| N17 | C02 | C03 | C04 | 0.7° | 0.2° |
| C02 | N17 | C16 | H16 | 180.0° | 179.9° |
| C02 | N17 | C16 | C04 | 0.3° | 0.4° |
| C02 | N17 | C16 | C15 | 180.0° | 179.9° |
| C26 | N25 | C24 | H22 | 179.6° | 180.0° |
| N25 | C26 | C27 | H24 | 0.5° | 0.1° |
| C18 | C03 | C04 | C16 | 178.7° | 180.0° |
| C18 | C03 | C04 | C05 | 1.2° | 0.0° |
| C03 | C04 | C16 | N17 | 0.7° | 0.2° |
| C03 | C04 | C16 | C05 | 179.9° | 179.9° |
| C03 | C04 | C16 | C15 | 179.6° | 180.0° |
| C03 | C04 | C05 | O06 | 0.1° | 0.1° |
| C03 | C04 | C05 | C13 | 179.1° | 180.0° |
| C04 | C03 | C18 | H17 | 63.6° | 9.0° |
| N17 | C16 | C04 | C15 | 179.7° | 179.8° |
| N17 | C16 | C04 | C05 | 179.2° | 179.8° |
| N17 | C16 | C15 | C14 | 179.7° | 179.8° |
| N17 | C16 | C15 | H15 | 0.4° | 0.3° |
| C16 | C04 | C05 | O06 | 179.9° | 180.0° |
| C16 | C04 | C05 | C13 | 1.1° | 0.0° |
| C04 | C16 | C15 | C14 | 0.0° | 0.0° |
| C04 | C16 | C15 | H15 | 180.0° | 180.0° |
| C04 | C16 | N17 | H16 | 179.7° | 179.7° |
| C05 | C04 | C16 | C15 | 0.5° | 0.0° |
| C04 | C05 | O06 | C13 | 179.0° | 179.9° |
| C04 | C05 | O06 | C07 | 129.8° | 174.5° |
| C04 | C05 | C13 | C14 | 1.1° | 0.0° |
| C04 | C05 | C13 | H13 | 178.9° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C16 | N17 | H16 | 0.0° | 0.1° |
| C11 | C12 | C07 | H11 | 120.4° | 120.0° |
| C11 | C12 | C07 | H12 | 120.4° | 119.9° |
| C12 | C11 | N10 | H9 | 120.8° | 120.0° |
| C12 | C11 | N10 | H10 | 120.8° | 120.0° |
| C11 | C12 | C07 | O06 | 174.2° | 177.6° |
| C11 | C12 | C07 | C08 | 61.4° | 57.6° |
| C12 | C11 | N10 | C09 | 38.2° | 61.7° |
| C11 | C12 | C07 | H2 | 54.4° | 62.3° |
| C12 | C11 | N10 | H7 | 158.8° | 174.2° |
| C12 | C11 | H9 | H10 | 117.4° | 120.0° |
| C11 | C12 | H11 | H12 | 118.8° | 120.1° |
| C07 | C12 | C11 | N10 | 52.2° | 59.1° |
| C12 | C07 | O06 | C05 | 137.1° | 84.8° |
| C12 | C07 | O06 | C08 | 120.9° | 119.7° |
| C12 | C07 | O06 | H2 | 119.2° | 120.1° |
| C12 | C07 | C08 | H2 | 115.8° | 119.9° |
| C12 | C07 | C08 | C09 | 59.2° | 57.6° |
| C12 | C07 | C08 | H3 | 61.2° | 62.3° |
| C12 | C07 | C08 | H4 | 179.6° | 177.5° |
| C07 | C12 | C11 | H9 | 68.6° | 179.1° |
| C07 | C12 | C11 | H10 | 173.0° | 60.9° |
| C07 | C12 | H11 | H12 | 118.8° | 120.0° |
| C11 | N10 | C09 | H7 | 120.6° | 124.1° |
| C11 | N10 | C09 | C08 | 36.4° | 61.7° |
| C11 | N10 | C09 | H5 | 84.6° | 178.3° |
| C11 | N10 | C09 | H6 | 157.3° | 58.2° |
| N10 | C11 | H9 | H10 | 117.5° | 120.0° |
| N10 | C11 | C12 | H11 | 68.2° | 179.2° |
| N10 | C11 | C12 | H12 | 172.6° | 60.8° |
| C05 | O06 | C07 | C08 | 102.0° | 155.5° |
| O06 | C05 | C13 | C14 | 179.9° | 179.9° |
| C05 | O06 | C07 | H2 | 17.9° | 35.3° |
| O06 | C05 | C13 | H13 | 0.1° | 0.0° |
| C07 | O06 | C05 | C13 | 51.2° | 5.4° |
| O06 | C07 | C08 | H2 | 120.3° | 120.1° |
| O06 | C07 | C08 | C09 | 176.9° | 177.5° |
| O06 | C07 | C08 | H3 | 62.6° | 57.6° |
| O06 | C07 | C08 | H4 | 56.5° | 62.5° |
| O06 | C07 | C12 | H11 | 65.4° | 62.4° |
| O06 | C07 | C12 | H12 | 53.8° | 57.6° |
| C05 | C13 | C14 | C15 | 0.6° | 0.0° |
| C05 | C13 | C14 | H13 | 180.0° | 180.0° |
| C05 | C13 | C14 | H14 | 179.4° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.5° | 180.0° |
| C07 | C08 | C09 | N10 | 48.8° | 59.2° |
| C07 | C08 | C09 | H3 | 120.5° | 119.9° |
| C07 | C08 | C09 | H4 | 120.5° | 119.9° |
| C07 | C08 | H3 | H4 | 118.6° | 120.1° |
| C07 | C08 | C09 | H5 | 72.1° | 179.2° |
| C07 | C08 | C09 | H6 | 169.8° | 60.8° |
| C08 | C07 | C12 | H11 | 59.0° | 177.7° |
| C08 | C07 | C12 | H12 | 178.3° | 62.3° |
| N10 | C09 | C08 | H5 | 121.0° | 120.0° |
| N10 | C09 | C08 | H6 | 121.0° | 120.0° |
| N10 | C09 | C08 | H3 | 71.6° | 60.8° |
| N10 | C09 | C08 | H4 | 169.3° | 179.1° |
| N10 | C09 | H5 | H6 | 117.0° | 120.0° |
| C09 | N10 | C11 | H9 | 82.6° | 178.2° |
| C09 | N10 | C11 | H10 | 159.0° | 58.2° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C09 | C08 | C07 | H2 | 56.6° | 62.3° |
| C09 | C08 | H3 | H4 | 118.6° | 120.1° |
| C08 | C09 | H5 | H6 | 117.0° | 119.9° |
| C08 | C09 | N10 | H7 | 157.0° | 174.2° |
| H2 | C07 | C08 | H3 | 177.1° | 177.8° |
| H2 | C07 | C08 | H4 | 63.8° | 57.6° |
| H2 | C07 | C12 | H11 | 174.8° | 57.7° |
| H2 | C07 | C12 | H12 | 66.0° | 177.7° |
| H3 | C08 | C09 | H5 | 167.4° | 59.3° |
| H3 | C08 | C09 | H6 | 49.3° | 179.2° |
| H4 | C08 | C09 | H5 | 48.3° | 60.9° |
| H4 | C08 | C09 | H6 | 69.8° | 59.1° |
| H5 | C09 | N10 | H7 | 36.1° | 54.2° |
| H6 | C09 | N10 | H7 | 82.0° | 65.8° |
| H7 | N10 | C11 | H9 | 38.0° | 54.2° |
| H7 | N10 | C11 | H10 | 80.4° | 65.8° |
| H9 | C11 | C12 | H11 | 171.0° | 60.9° |
| H9 | C11 | C12 | H12 | 51.8° | 59.2° |
| H10 | C11 | C12 | H11 | 52.6° | 59.2° |
| H10 | C11 | C12 | H12 | 66.6° | 179.3° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.1° |
| H19 | C20 | C21 | H20 | 0.3° | 0.0° |
| H21 | N23 | C24 | H22 | 0.1° | 0.0° |
