Obsolete: TAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N5 | sing | 1.47Å | 1.42Å | |
| C9 | C6 | sing | 1.54Å | 1.47Å | |
| C12 | C11 | doub | 1.33Å | 1.51Å | |
| O1 | C10 | doub | 1.22Å | 1.19Å | |
| N5 | C10 | sing | 1.35Å | 1.37Å | |
| N5 | C8 | sing | 1.47Å | 1.42Å | |
| C10 | C11 | sing | 1.47Å | 1.50Å | |
| C8 | C7 | sing | 1.55Å | 1.48Å | |
| C6 | C7 | sing | 1.55Å | 1.46Å | |
| C6 | N3 | sing | 1.47Å | 1.40Å | |
| N1 | C2 | doub | 1.33Å | 1.28Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.31Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.23Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.22Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C3 | sing | 1.46Å | 1.40Å | Aromatic |
| C5 | C13 | sing | 1.43Å | 1.49Å | |
| C3 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.31Å | Aromatic |
| C4 | N6 | sing | 1.38Å | 1.38Å | |
| C13 | C14 | trip | 1.17Å | 1.16Å | |
| O2 | C19 | sing | 1.36Å | 1.38Å | |
| O2 | C21 | sing | 1.43Å | 1.37Å | |
| C20 | C19 | doub | 1.38Å | 1.35Å | Aromatic |
| C20 | C15 | sing | 1.40Å | 1.50Å | Aromatic |
| C14 | C15 | sing | 1.43Å | 1.49Å | |
| C19 | C18 | sing | 1.39Å | 1.52Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.52Å | Aromatic |
| C17 | O3 | sing | 1.36Å | 1.39Å | |
| O3 | C22 | sing | 1.43Å | 1.41Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C9 | C6 | 99.1° | 107.3° |
| C9 | N5 | C10 | 131.3° | 125.7° |
| C9 | N5 | C8 | 106.1° | 108.7° |
| N5 | C9 | H7 | 112.0° | 109.9° |
| N5 | C9 | H8 | 112.0° | 109.8° |
| C9 | C6 | C7 | 107.6° | 102.9° |
| C9 | C6 | N3 | 111.3° | 110.7° |
| C9 | C6 | H2 | 110.5° | 110.9° |
| C6 | C9 | H7 | 112.0° | 109.9° |
| C6 | C9 | H8 | 112.0° | 109.9° |
| C12 | C11 | C10 | 114.6° | 120.0° |
| C12 | C11 | H9 | 122.7° | 120.0° |
| C11 | C12 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| O1 | C10 | N5 | 118.0° | 120.0° |
| O1 | C10 | C11 | 121.9° | 120.0° |
| C10 | N5 | C8 | 122.5° | 125.6° |
| N5 | C10 | C11 | 120.1° | 120.1° |
| N5 | C8 | C7 | 95.7° | 104.8° |
| N5 | C8 | H5 | 112.8° | 110.4° |
| N5 | C8 | H6 | 112.8° | 110.5° |
| C10 | C11 | H9 | 122.7° | 119.9° |
| C8 | C7 | C6 | 102.1° | 101.6° |
| C8 | C7 | H3 | 111.3° | 111.0° |
| C8 | C7 | H4 | 111.3° | 111.0° |
| C7 | C8 | H5 | 112.8° | 110.4° |
| C7 | C8 | H6 | 112.8° | 110.3° |
| C7 | C6 | N3 | 105.1° | 110.7° |
| C7 | C6 | H2 | 110.7° | 110.7° |
| C6 | C7 | H3 | 111.3° | 111.0° |
| C6 | C7 | H4 | 111.3° | 111.0° |
| C6 | N3 | C2 | 117.4° | 125.3° |
| C6 | N3 | N4 | 117.6° | 125.2° |
| N3 | C6 | H2 | 111.5° | 110.6° |
| C2 | N1 | C1 | 112.2° | 120.7° |
| N1 | C2 | N3 | 134.5° | 134.4° |
| N1 | C2 | C3 | 126.5° | 118.6° |
| N1 | C1 | N2 | 128.1° | 122.7° |
| N1 | C1 | H1 | 115.9° | 118.6° |
| C2 | N3 | N4 | 124.9° | 109.5° |
| N3 | C2 | C3 | 99.0° | 107.0° |
| N3 | N4 | C5 | 94.8° | 109.8° |
| C2 | C3 | C5 | 97.4° | 106.4° |
| C2 | C3 | C4 | 114.9° | 118.6° |
| N4 | C5 | C3 | 123.9° | 107.3° |
| N4 | C5 | C13 | 116.7° | 126.3° |
| C1 | N2 | C4 | 117.7° | 121.1° |
| N2 | C1 | H1 | 115.9° | 118.7° |
| C3 | C5 | C13 | 119.4° | 126.3° |
| C5 | C3 | C4 | 147.7° | 135.0° |
| C5 | C13 | C14 | 177.5° | 180.0° |
| C3 | C4 | N2 | 120.5° | 118.3° |
| C3 | C4 | N6 | 121.1° | 120.8° |
| N2 | C4 | N6 | 118.4° | 120.8° |
| C4 | N6 | H14 | 109.5° | 120.0° |
| C4 | N6 | H15 | 109.4° | 120.0° |
| C13 | C14 | C15 | 172.5° | 180.0° |
| C19 | O2 | C21 | 107.1° | 117.0° |
| O2 | C19 | C20 | 118.3° | 120.0° |
| O2 | C19 | C18 | 119.3° | 120.0° |
| O2 | C21 | H19 | 109.5° | 109.4° |
| O2 | C21 | H20 | 109.5° | 109.5° |
| O2 | C21 | H21 | 109.5° | 109.5° |
| C19 | C20 | C15 | 119.7° | 119.9° |
| C20 | C19 | C18 | 122.3° | 120.1° |
| C19 | C20 | H18 | 120.2° | 120.1° |
| C20 | C15 | C14 | 117.3° | 120.1° |
| C20 | C15 | C16 | 118.8° | 119.7° |
| C15 | C20 | H18 | 120.1° | 120.0° |
| C14 | C15 | C16 | 123.8° | 120.1° |
| C19 | C18 | C17 | 117.4° | 120.3° |
| C19 | C18 | H17 | 121.3° | 119.9° |
| C15 | C16 | C17 | 120.7° | 119.9° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C18 | C17 | C16 | 121.1° | 120.1° |
| C18 | C17 | O3 | 118.6° | 120.0° |
| C17 | C18 | H17 | 121.3° | 119.8° |
| C16 | C17 | O3 | 120.4° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.1° |
| C17 | O3 | C22 | 115.2° | 117.0° |
| O3 | C22 | H22 | 109.5° | 109.5° |
| O3 | C22 | H23 | 109.5° | 109.5° |
| O3 | C22 | H24 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 110.9° |
| H5 | C8 | H6 | 109.5° | 110.4° |
| H7 | C9 | H8 | 109.5° | 110.0° |
| H11 | C12 | H12 | 120.0° | 120.0° |
| H14 | N6 | H15 | 109.5° | 120.0° |
| H19 | C21 | H20 | 109.4° | 109.5° |
| H19 | C21 | H21 | 109.5° | 109.4° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H24 | 109.4° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C9 | C6 | H7 | 118.3° | 119.4° |
| N5 | C9 | C6 | H8 | 118.3° | 119.4° |
| C9 | N5 | C10 | O1 | 1.8° | 0.0° |
| C9 | N5 | C10 | C8 | 177.9° | 180.0° |
| C9 | N5 | C10 | C11 | 178.2° | 180.0° |
| C9 | N5 | C8 | C7 | 55.0° | 24.1° |
| N5 | C9 | C6 | C7 | 11.5° | 22.2° |
| N5 | C9 | C6 | N3 | 103.1° | 140.5° |
| N5 | C9 | C6 | H2 | 132.4° | 96.3° |
| C9 | N5 | C8 | H5 | 62.6° | 143.0° |
| C9 | N5 | C8 | H6 | 172.7° | 94.7° |
| N5 | C9 | H7 | H8 | 124.8° | 121.0° |
| C6 | C9 | N5 | C10 | 135.8° | 178.9° |
| C6 | C9 | N5 | C8 | 42.3° | 1.1° |
| C9 | C6 | C7 | C8 | 20.6° | 35.5° |
| C9 | C6 | C7 | N3 | 118.7° | 118.4° |
| C9 | C6 | C7 | H2 | 120.8° | 118.6° |
| C9 | C6 | N3 | H2 | 123.9° | 123.4° |
| C9 | C6 | N3 | C2 | 127.7° | 126.5° |
| C9 | C6 | N3 | N4 | 51.0° | 53.5° |
| C9 | C6 | C7 | H3 | 139.4° | 82.6° |
| C9 | C6 | C7 | H4 | 98.2° | 153.6° |
| C6 | C9 | H7 | H8 | 124.8° | 121.1° |
| C12 | C11 | C10 | O1 | 99.6° | 0.0° |
| C12 | C11 | C10 | N5 | 80.4° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C11 | C12 | H11 | H12 | 180.0° | 180.0° |
| O1 | C10 | N5 | C11 | 180.0° | 180.0° |
| O1 | C10 | N5 | C8 | 179.7° | 180.0° |
| O1 | C10 | C11 | H9 | 80.4° | 180.0° |
| C10 | N5 | C8 | C7 | 123.3° | 155.9° |
| C10 | N5 | C8 | H5 | 119.0° | 37.0° |
| C10 | N5 | C8 | H6 | 5.6° | 85.3° |
| C10 | N5 | C9 | H7 | 17.5° | 61.6° |
| C10 | N5 | C9 | H8 | 105.9° | 59.5° |
| N5 | C10 | C11 | H9 | 99.6° | 0.0° |
| C8 | N5 | C10 | C11 | 0.3° | 0.0° |
| N5 | C8 | C7 | H5 | 117.6° | 118.9° |
| N5 | C8 | C7 | H6 | 117.7° | 118.9° |
| N5 | C8 | C7 | C6 | 43.7° | 37.0° |
| N5 | C8 | C7 | H3 | 162.5° | 81.1° |
| N5 | C8 | C7 | H4 | 75.1° | 155.1° |
| N5 | C8 | H5 | H6 | 126.5° | 122.4° |
| C8 | N5 | C9 | H7 | 160.6° | 118.4° |
| C8 | N5 | C9 | H8 | 76.0° | 120.5° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 0.0° | 0.0° |
| C8 | C7 | C6 | H3 | 118.8° | 118.1° |
| C8 | C7 | C6 | H4 | 118.8° | 118.1° |
| C8 | C7 | C6 | N3 | 139.3° | 153.9° |
| C8 | C7 | C6 | H2 | 100.2° | 83.1° |
| C8 | C7 | H3 | H4 | 123.4° | 123.9° |
| C7 | C8 | H5 | H6 | 126.5° | 122.2° |
| C7 | C6 | N3 | H2 | 120.0° | 123.1° |
| C7 | C6 | N3 | C2 | 116.2° | 120.0° |
| C7 | C6 | N3 | N4 | 65.1° | 60.0° |
| C6 | C7 | H3 | H4 | 123.5° | 123.9° |
| C6 | C7 | C8 | H5 | 73.9° | 155.9° |
| C6 | C7 | C8 | H6 | 161.4° | 81.9° |
| C7 | C6 | C9 | H7 | 129.8° | 141.6° |
| C7 | C6 | C9 | H8 | 106.8° | 97.2° |
| C6 | N3 | C2 | N1 | 2.0° | 0.0° |
| C6 | N3 | C2 | N4 | 178.5° | 180.0° |
| C6 | N3 | C2 | C3 | 178.4° | 180.0° |
| C6 | N3 | N4 | C5 | 178.5° | 180.0° |
| N3 | C6 | C7 | H3 | 102.0° | 35.8° |
| N3 | C6 | C7 | H4 | 20.5° | 88.0° |
| N3 | C6 | C9 | H7 | 15.3° | 100.0° |
| N3 | C6 | C9 | H8 | 138.7° | 21.1° |
| N1 | C2 | N3 | C3 | 179.6° | 180.0° |
| N1 | C2 | N3 | N4 | 179.5° | 180.0° |
| C2 | N1 | C1 | N2 | 0.9° | 0.0° |
| N1 | C2 | C3 | C5 | 179.5° | 180.0° |
| N1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C1 | H1 | 179.1° | 179.8° |
| C1 | N1 | C2 | N3 | 179.3° | 180.0° |
| C1 | N1 | C2 | C3 | 0.3° | 0.0° |
| N1 | C1 | N2 | H1 | 180.0° | 179.8° |
| N1 | C1 | N2 | C4 | 0.9° | 0.1° |
| C2 | N3 | N4 | C5 | 0.0° | 0.0° |
| N3 | C2 | C3 | C5 | 0.1° | 0.0° |
| N3 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | N3 | C6 | H2 | 3.7° | 3.1° |
| N4 | N3 | C2 | C3 | 0.1° | 0.0° |
| N3 | N4 | C5 | C3 | 0.1° | 0.0° |
| N3 | N4 | C5 | C13 | 180.0° | 180.0° |
| N4 | N3 | C6 | H2 | 174.9° | 176.9° |
| C2 | C3 | C5 | N4 | 0.2° | 0.0° |
| C2 | C3 | C5 | C4 | 179.7° | 179.9° |
| C2 | C3 | C5 | C13 | 179.9° | 180.0° |
| C2 | C3 | C4 | N2 | 0.3° | 0.1° |
| C2 | C3 | C4 | N6 | 179.6° | 180.0° |
| N4 | C5 | C3 | C13 | 179.9° | 180.0° |
| N4 | C5 | C3 | C4 | 179.9° | 179.9° |
| N4 | C5 | C13 | C14 | 44.7° | 105.5° |
| C1 | N2 | C4 | C3 | 0.2° | 0.1° |
| C1 | N2 | C4 | N6 | 179.9° | 180.0° |
| C5 | C3 | C4 | N2 | 179.4° | 180.0° |
| C5 | C3 | C4 | N6 | 0.7° | 0.1° |
| C3 | C5 | C13 | C14 | 135.1° | 74.5° |
| C13 | C5 | C3 | C4 | 0.2° | 0.1° |
| C5 | C13 | C14 | C15 | 55.9° | 161.7° |
| C3 | C4 | N2 | N6 | 180.0° | 179.9° |
| C3 | C4 | N6 | H14 | 179.9° | 0.0° |
| C3 | C4 | N6 | H15 | 60.1° | 179.9° |
| C4 | N2 | C1 | H1 | 179.2° | 179.7° |
| N2 | C4 | N6 | H14 | 0.0° | 179.9° |
| N2 | C4 | N6 | H15 | 120.0° | 0.0° |
| C4 | N6 | H14 | H15 | 120.0° | 180.0° |
| C13 | C14 | C15 | C20 | 5.3° | 93.1° |
| C13 | C14 | C15 | C16 | 173.8° | 87.3° |
| O2 | C19 | C20 | C18 | 179.8° | 179.7° |
| O2 | C19 | C20 | C15 | 179.6° | 179.7° |
| O2 | C19 | C18 | C17 | 179.4° | 180.0° |
| O2 | C19 | C18 | H17 | 0.6° | 0.0° |
| O2 | C19 | C20 | H18 | 0.4° | 0.0° |
| C19 | O2 | C21 | H19 | 180.0° | 180.0° |
| C19 | O2 | C21 | H20 | 60.0° | 60.0° |
| C19 | O2 | C21 | H21 | 60.0° | 60.1° |
| C21 | O2 | C19 | C20 | 147.5° | 0.2° |
| C21 | O2 | C19 | C18 | 32.7° | 180.0° |
| O2 | C21 | H19 | H20 | 120.0° | 120.0° |
| O2 | C21 | H19 | H21 | 120.0° | 119.9° |
| O2 | C21 | H20 | H21 | 120.0° | 120.1° |
| C19 | C20 | C15 | H18 | 180.0° | 179.7° |
| C19 | C20 | C15 | C14 | 179.4° | 179.8° |
| C19 | C20 | C15 | C16 | 0.2° | 0.6° |
| C20 | C19 | C18 | C17 | 0.4° | 0.3° |
| C20 | C19 | C18 | H17 | 179.6° | 179.7° |
| C20 | C15 | C14 | C16 | 179.1° | 179.6° |
| C15 | C20 | C19 | C18 | 0.2° | 0.5° |
| C20 | C15 | C16 | C17 | 0.5° | 0.3° |
| C20 | C15 | C16 | H16 | 179.5° | 179.8° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C14 | C15 | C16 | H16 | 0.4° | 0.2° |
| C14 | C15 | C20 | H18 | 0.6° | 0.1° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | O3 | 180.0° | 180.0° |
| C18 | C19 | C20 | H18 | 179.8° | 179.8° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | O3 | 179.5° | 180.0° |
| C16 | C15 | C20 | H18 | 179.8° | 179.7° |
| C18 | C17 | C16 | O3 | 179.9° | 180.0° |
| C18 | C17 | O3 | C22 | 32.6° | 180.0° |
| C18 | C17 | C16 | H16 | 179.6° | 179.9° |
| C16 | C17 | O3 | C22 | 147.5° | 0.0° |
| C16 | C17 | C18 | H17 | 179.9° | 180.0° |
| O3 | C17 | C16 | H16 | 0.5° | 0.1° |
| O3 | C17 | C18 | H17 | 0.0° | 0.0° |
| C17 | O3 | C22 | H22 | 180.0° | 60.0° |
| C17 | O3 | C22 | H23 | 60.0° | 60.0° |
| C17 | O3 | C22 | H24 | 60.0° | 180.0° |
| O3 | C22 | H22 | H23 | 120.0° | 120.0° |
| O3 | C22 | H22 | H24 | 120.0° | 120.0° |
| O3 | C22 | H23 | H24 | 120.0° | 120.0° |
| H2 | C6 | C7 | H3 | 18.6° | 158.8° |
| H2 | C6 | C7 | H4 | 141.0° | 35.0° |
| H2 | C6 | C9 | H7 | 109.3° | 23.2° |
| H2 | C6 | C9 | H8 | 14.2° | 144.3° |
| H3 | C7 | C8 | H5 | 44.9° | 37.7° |
| H3 | C7 | C8 | H6 | 79.8° | 160.0° |
| H4 | C7 | C8 | H5 | 167.3° | 86.1° |
| H4 | C7 | C8 | H6 | 42.6° | 36.2° |
| H9 | C11 | C12 | H11 | 0.0° | 0.0° |
| H9 | C11 | C12 | H12 | 180.0° | 180.0° |
| H19 | C21 | H20 | H21 | 120.0° | 120.0° |
| H22 | C22 | H23 | H24 | 119.9° | 120.0° |
