QMZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | O26 | sing | 1.43Å | 1.45Å | |
| O26 | C21 | sing | 1.36Å | 1.37Å | |
| O24 | C25 | sing | 1.43Å | 1.43Å | |
| O24 | C20 | sing | 1.36Å | 1.38Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| O28 | C22 | sing | 1.36Å | 1.39Å | |
| O28 | C29 | sing | 1.43Å | 1.44Å | |
| O17 | C16 | doub | 1.22Å | 1.21Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.48Å | |
| C16 | N5 | sing | 1.35Å | 1.32Å | |
| N5 | C4 | sing | 1.47Å | 1.46Å | |
| N5 | C6 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| N13 | C14 | doub | 1.31Å | 1.37Å | Aromatic |
| N13 | N8 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | N15 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| N8 | C7 | sing | 1.36Å | 1.34Å | Aromatic |
| N8 | C9 | sing | 1.37Å | 1.32Å | Aromatic |
| N15 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C29 | H8 | sing | 1.09Å | 1.10Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | O26 | C21 | 122.1° | 116.9° |
| O26 | C27 | H11 | 109.5° | 109.5° |
| O26 | C27 | H12 | 109.5° | 109.4° |
| O26 | C27 | H13 | 109.5° | 109.5° |
| O26 | C21 | C20 | 120.1° | 119.9° |
| O26 | C21 | C22 | 119.2° | 120.0° |
| C25 | O24 | C20 | 123.1° | 117.0° |
| O24 | C25 | H5 | 109.5° | 109.5° |
| O24 | C25 | H6 | 109.5° | 109.5° |
| O24 | C25 | H7 | 109.5° | 109.5° |
| O24 | C20 | C21 | 120.5° | 120.0° |
| O24 | C20 | C19 | 119.7° | 120.0° |
| C20 | C21 | C22 | 120.8° | 120.1° |
| C21 | C20 | C19 | 119.8° | 120.0° |
| C21 | C22 | O28 | 121.8° | 119.9° |
| C21 | C22 | C23 | 118.7° | 120.1° |
| C20 | C19 | C18 | 119.3° | 119.9° |
| C20 | C19 | H14 | 120.4° | 120.0° |
| C22 | O28 | C29 | 121.9° | 117.0° |
| O28 | C22 | C23 | 119.5° | 119.9° |
| O28 | C29 | H8 | 109.5° | 109.5° |
| O28 | C29 | H9 | 109.5° | 109.4° |
| O28 | C29 | H10 | 109.5° | 109.4° |
| O17 | C16 | C18 | 112.5° | 120.1° |
| O17 | C16 | N5 | 122.5° | 120.0° |
| C22 | C23 | C18 | 120.2° | 119.9° |
| C22 | C23 | H4 | 119.9° | 120.0° |
| C19 | C18 | C23 | 121.2° | 119.9° |
| C19 | C18 | C16 | 121.6° | 120.1° |
| C18 | C19 | H14 | 120.4° | 120.1° |
| C23 | C18 | C16 | 117.1° | 120.0° |
| C18 | C23 | H4 | 119.9° | 120.1° |
| C18 | C16 | N5 | 124.9° | 120.0° |
| C16 | N5 | C4 | 120.9° | 120.6° |
| C16 | N5 | C6 | 127.1° | 120.6° |
| C4 | N5 | C6 | 112.0° | 118.8° |
| N5 | C4 | C3 | 108.1° | 108.8° |
| N5 | C4 | H15 | 109.8° | 109.6° |
| N5 | C4 | H16 | 109.8° | 109.6° |
| N5 | C6 | C1 | 107.1° | 108.8° |
| N5 | C6 | H19 | 110.1° | 109.6° |
| N5 | C6 | H20 | 110.1° | 109.6° |
| C4 | C3 | C2 | 109.7° | 109.3° |
| C3 | C4 | H15 | 109.8° | 109.6° |
| C3 | C4 | H16 | 109.8° | 109.7° |
| C4 | C3 | H17 | 109.4° | 109.5° |
| C4 | C3 | H18 | 109.4° | 109.5° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.4° |
| C3 | C2 | H3 | 109.1° | 109.4° |
| C2 | C3 | H17 | 109.4° | 109.5° |
| C2 | C3 | H18 | 109.4° | 109.5° |
| C14 | N13 | N8 | 102.3° | 107.0° |
| N13 | C14 | N15 | 110.8° | 109.7° |
| N13 | C14 | H23 | 124.6° | 125.2° |
| N13 | N8 | C7 | 125.4° | 133.3° |
| N13 | N8 | C9 | 112.4° | 106.4° |
| C14 | N15 | C9 | 107.3° | 109.7° |
| N15 | C14 | H23 | 124.6° | 125.1° |
| C6 | C1 | C2 | 111.5° | 109.3° |
| C6 | C1 | C7 | 112.0° | 109.5° |
| C6 | C1 | H1 | 107.8° | 109.5° |
| C1 | C6 | H19 | 110.1° | 109.6° |
| C1 | C6 | H20 | 110.1° | 109.6° |
| C2 | C1 | C7 | 109.5° | 109.5° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.4° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C1 | C7 | N8 | 120.4° | 120.5° |
| C1 | C7 | C12 | 123.5° | 120.5° |
| C7 | C1 | H1 | 108.1° | 109.5° |
| C7 | N8 | C9 | 122.1° | 120.3° |
| N8 | C7 | C12 | 116.0° | 119.0° |
| N8 | C9 | N15 | 107.2° | 107.2° |
| N8 | C9 | N10 | 124.5° | 120.3° |
| N15 | C9 | N10 | 128.4° | 132.5° |
| C7 | C12 | C11 | 120.4° | 119.2° |
| C7 | C12 | H21 | 119.8° | 120.4° |
| C9 | N10 | C11 | 116.3° | 120.9° |
| C12 | C11 | N10 | 120.6° | 120.3° |
| C11 | C12 | H21 | 119.8° | 120.4° |
| C12 | C11 | H22 | 119.7° | 119.8° |
| N10 | C11 | H22 | 119.7° | 119.8° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H5 | C25 | H6 | 109.4° | 109.4° |
| H5 | C25 | H7 | 109.5° | 109.4° |
| H6 | C25 | H7 | 109.5° | 109.5° |
| H8 | C29 | H9 | 109.4° | 109.5° |
| H8 | C29 | H10 | 109.4° | 109.5° |
| H9 | C29 | H10 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H13 | 109.4° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.4° |
| H15 | C4 | H16 | 109.5° | 109.6° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H19 | C6 | H20 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | O26 | C21 | C20 | 2.5° | 90.1° |
| C27 | O26 | C21 | C22 | 176.9° | 90.0° |
| O26 | C27 | H11 | H12 | 120.0° | 120.0° |
| O26 | C27 | H11 | H13 | 120.0° | 120.1° |
| O26 | C27 | H12 | H13 | 120.0° | 120.0° |
| O26 | C21 | C20 | O24 | 1.1° | 0.2° |
| O26 | C21 | C20 | C22 | 179.3° | 179.9° |
| O26 | C21 | C20 | C19 | 179.3° | 179.9° |
| O26 | C21 | C22 | O28 | 0.4° | 0.1° |
| O26 | C21 | C22 | C23 | 179.7° | 180.0° |
| C21 | O26 | C27 | H11 | 180.0° | 60.0° |
| C21 | O26 | C27 | H12 | 60.0° | 180.0° |
| C21 | O26 | C27 | H13 | 60.0° | 60.1° |
| C25 | O24 | C20 | C21 | 179.8° | 179.7° |
| C25 | O24 | C20 | C19 | 0.2° | 0.0° |
| O24 | C25 | H5 | H6 | 120.0° | 120.0° |
| O24 | C25 | H5 | H7 | 120.0° | 120.0° |
| O24 | C25 | H6 | H7 | 120.0° | 120.1° |
| O24 | C20 | C21 | C19 | 179.6° | 179.7° |
| O24 | C20 | C21 | C22 | 179.6° | 179.7° |
| O24 | C20 | C19 | C18 | 179.9° | 179.8° |
| C20 | O24 | C25 | H5 | 180.0° | 60.0° |
| C20 | O24 | C25 | H6 | 60.0° | 180.0° |
| C20 | O24 | C25 | H7 | 60.0° | 59.9° |
| O24 | C20 | C19 | H14 | 0.1° | 0.3° |
| C20 | C21 | C22 | O28 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.1° |
| C21 | C20 | C19 | C18 | 0.5° | 0.1° |
| C21 | C20 | C19 | H14 | 179.5° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C22 | O28 | C23 | 179.9° | 179.9° |
| C21 | C22 | O28 | C29 | 174.9° | 180.0° |
| C21 | C22 | C23 | C18 | 1.3° | 0.1° |
| C21 | C22 | C23 | H4 | 178.7° | 179.9° |
| C20 | C19 | C18 | H14 | 180.0° | 179.9° |
| C20 | C19 | C18 | C23 | 1.4° | 0.0° |
| C20 | C19 | C18 | C16 | 178.8° | 180.0° |
| O28 | C22 | C23 | C18 | 178.8° | 180.0° |
| O28 | C22 | C23 | H4 | 1.2° | 0.1° |
| C22 | O28 | C29 | H8 | 180.0° | 60.0° |
| C22 | O28 | C29 | H9 | 60.0° | 60.0° |
| C22 | O28 | C29 | H10 | 60.0° | 180.0° |
| C29 | O28 | C22 | C23 | 5.0° | 0.0° |
| O28 | C29 | H8 | H9 | 120.0° | 120.0° |
| O28 | C29 | H8 | H10 | 120.0° | 120.0° |
| O28 | C29 | H9 | H10 | 120.0° | 119.9° |
| O17 | C16 | C18 | C19 | 115.8° | 50.9° |
| O17 | C16 | C18 | C23 | 61.6° | 129.1° |
| O17 | C16 | C18 | N5 | 177.5° | 179.9° |
| O17 | C16 | N5 | C4 | 6.7° | 176.2° |
| O17 | C16 | N5 | C6 | 174.3° | 3.8° |
| C22 | C23 | C18 | C19 | 1.9° | 0.0° |
| C22 | C23 | C18 | H4 | 180.0° | 179.9° |
| C22 | C23 | C18 | C16 | 179.3° | 180.0° |
| C19 | C18 | C23 | C16 | 177.5° | 180.0° |
| C19 | C18 | C16 | N5 | 66.7° | 129.0° |
| C19 | C18 | C23 | H4 | 178.2° | 179.9° |
| C23 | C18 | C16 | N5 | 115.9° | 51.0° |
| C23 | C18 | C19 | H14 | 178.6° | 180.0° |
| C18 | C16 | N5 | C4 | 170.6° | 3.8° |
| C18 | C16 | N5 | C6 | 8.4° | 176.2° |
| C16 | C18 | C23 | H4 | 0.7° | 0.1° |
| C16 | C18 | C19 | H14 | 1.2° | 0.1° |
| C16 | N5 | C4 | C6 | 179.1° | 180.0° |
| C16 | N5 | C4 | C3 | 114.2° | 126.4° |
| C16 | N5 | C6 | C1 | 116.3° | 126.4° |
| C16 | N5 | C4 | H15 | 126.0° | 113.8° |
| C16 | N5 | C4 | H16 | 5.6° | 6.5° |
| C16 | N5 | C6 | H19 | 3.3° | 113.8° |
| C16 | N5 | C6 | H20 | 124.0° | 6.6° |
| N5 | C4 | C3 | H15 | 119.8° | 119.7° |
| N5 | C4 | C3 | H16 | 119.8° | 119.9° |
| N5 | C4 | C3 | C2 | 58.7° | 54.6° |
| C4 | N5 | C6 | C1 | 64.6° | 53.6° |
| N5 | C4 | H15 | H16 | 120.6° | 120.3° |
| N5 | C4 | C3 | H17 | 178.8° | 65.3° |
| N5 | C4 | C3 | H18 | 61.3° | 174.6° |
| C4 | N5 | C6 | H19 | 175.7° | 66.2° |
| C4 | N5 | C6 | H20 | 55.0° | 173.4° |
| C6 | N5 | C4 | C3 | 66.7° | 53.6° |
| N5 | C6 | C1 | H19 | 119.7° | 119.8° |
| N5 | C6 | C1 | H20 | 119.7° | 119.8° |
| N5 | C6 | C1 | C2 | 56.2° | 54.7° |
| N5 | C6 | C1 | C7 | 179.3° | 174.6° |
| N5 | C6 | C1 | H1 | 61.9° | 65.3° |
| C6 | N5 | C4 | H15 | 53.1° | 66.2° |
| C6 | N5 | C4 | H16 | 173.5° | 173.5° |
| N5 | C6 | H19 | H20 | 121.1° | 120.3° |
| C4 | C3 | C2 | H17 | 120.1° | 119.9° |
| C4 | C3 | C2 | H18 | 120.0° | 119.9° |
| C4 | C3 | C2 | C1 | 53.0° | 61.4° |
| C4 | C3 | C2 | H2 | 67.2° | 178.7° |
| C4 | C3 | C2 | H3 | 173.2° | 58.7° |
| C3 | C4 | H15 | H16 | 120.6° | 120.4° |
| C4 | C3 | H17 | H18 | 119.9° | 120.1° |
| C3 | C2 | C1 | C6 | 52.6° | 61.4° |
| C3 | C2 | C1 | H2 | 120.2° | 119.9° |
| C3 | C2 | C1 | H3 | 120.2° | 120.0° |
| C3 | C2 | C1 | C7 | 177.0° | 178.7° |
| C3 | C2 | C1 | H1 | 65.5° | 58.5° |
| C3 | C2 | H2 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | H15 | 61.1° | 65.1° |
| C2 | C3 | C4 | H16 | 178.5° | 174.5° |
| C2 | C3 | H17 | H18 | 119.9° | 120.1° |
| N13 | C14 | N15 | H23 | 180.0° | 180.0° |
| C14 | N13 | N8 | C7 | 179.4° | 180.0° |
| C14 | N13 | N8 | C9 | 0.1° | 0.3° |
| N13 | C14 | N15 | C9 | 0.2° | 0.2° |
| N8 | N13 | C14 | N15 | 0.1° | 0.0° |
| N13 | N8 | C7 | C1 | 1.3° | 0.0° |
| N13 | N8 | C7 | C9 | 179.3° | 179.7° |
| N13 | N8 | C9 | N15 | 0.2° | 0.4° |
| N13 | N8 | C7 | C12 | 179.5° | 179.8° |
| N13 | N8 | C9 | N10 | 179.2° | 179.7° |
| N8 | N13 | C14 | H23 | 179.9° | 180.0° |
| C14 | N15 | C9 | N8 | 0.3° | 0.4° |
| C14 | N15 | C9 | N10 | 179.1° | 179.5° |
| C6 | C1 | C2 | C7 | 124.5° | 119.9° |
| C6 | C1 | C2 | H1 | 118.1° | 119.9° |
| C6 | C1 | C7 | H1 | 118.6° | 120.0° |
| C6 | C1 | C7 | N8 | 87.9° | 59.7° |
| C6 | C1 | C7 | C12 | 93.0° | 120.1° |
| C6 | C1 | C2 | H2 | 67.7° | 178.7° |
| C6 | C1 | C2 | H3 | 172.8° | 58.6° |
| C1 | C6 | H19 | H20 | 121.1° | 120.4° |
| C2 | C1 | C7 | H1 | 117.2° | 120.2° |
| C2 | C1 | C7 | N8 | 148.0° | 60.1° |
| C2 | C1 | C7 | C12 | 31.2° | 120.2° |
| C1 | C2 | H2 | H3 | 119.3° | 120.0° |
| C1 | C2 | C3 | H17 | 173.1° | 58.5° |
| C1 | C2 | C3 | H18 | 67.0° | 178.6° |
| C2 | C1 | C6 | H19 | 175.9° | 65.1° |
| C2 | C1 | C6 | H20 | 63.4° | 174.4° |
| C1 | C7 | N8 | C12 | 179.2° | 179.8° |
| C1 | C7 | N8 | C9 | 179.4° | 179.7° |
| C1 | C7 | C12 | C11 | 179.4° | 180.0° |
| C7 | C1 | C2 | H2 | 56.8° | 58.8° |
| C7 | C1 | C2 | H3 | 62.7° | 61.3° |
| C7 | C1 | C6 | H19 | 61.0° | 54.8° |
| C7 | C1 | C6 | H20 | 59.7° | 65.6° |
| C1 | C7 | C12 | H21 | 0.6° | 0.0° |
| C7 | N8 | C9 | N15 | 179.6° | 179.8° |
| C7 | N8 | C9 | N10 | 0.1° | 0.6° |
| N8 | C7 | C12 | C11 | 0.2° | 0.2° |
| N8 | C7 | C1 | H1 | 30.8° | 179.8° |
| N8 | C7 | C12 | H21 | 179.8° | 179.8° |
| N8 | C9 | N15 | N10 | 179.4° | 179.1° |
| C9 | N8 | C7 | C12 | 0.2° | 0.5° |
| N8 | C9 | N10 | C11 | 0.5° | 0.3° |
| N15 | C9 | N10 | C11 | 179.8° | 179.3° |
| C9 | N15 | C14 | H23 | 179.8° | 179.7° |
| C7 | C12 | C11 | H21 | 180.0° | 180.0° |
| C7 | C12 | C11 | N10 | 0.1° | 0.1° |
| C12 | C7 | C1 | H1 | 148.4° | 0.0° |
| C7 | C12 | C11 | H22 | 179.8° | 180.0° |
| C9 | N10 | C11 | C12 | 0.5° | 0.0° |
| C9 | N10 | C11 | H22 | 179.5° | 179.9° |
| C12 | C11 | N10 | H22 | 180.0° | 179.9° |
| N10 | C11 | C12 | H21 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 174.2° | 61.4° |
| H1 | C1 | C2 | H3 | 54.7° | 178.6° |
| H1 | C1 | C6 | H19 | 57.8° | 174.9° |
| H1 | C1 | C6 | H20 | 178.5° | 54.5° |
| H2 | C2 | C3 | H17 | 52.8° | 61.4° |
| H2 | C2 | C3 | H18 | 172.7° | 58.7° |
| H3 | C2 | C3 | H17 | 66.7° | 178.6° |
| H3 | C2 | C3 | H18 | 53.2° | 61.3° |
| H5 | C25 | H6 | H7 | 120.0° | 119.9° |
| H8 | C29 | H9 | H10 | 120.0° | 120.1° |
| H11 | C27 | H12 | H13 | 120.0° | 120.0° |
| H15 | C4 | C3 | H17 | 59.0° | 174.9° |
| H15 | C4 | C3 | H18 | 178.9° | 54.8° |
| H16 | C4 | C3 | H17 | 61.5° | 54.6° |
| H16 | C4 | C3 | H18 | 58.5° | 65.5° |
| H21 | C12 | C11 | H22 | 0.1° | 0.0° |
