NQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C19 | sing | 1.35Å | 1.40Å | |
| O17 | C16 | doub | 1.22Å | 1.20Å | |
| C15 | C6 | sing | 1.51Å | 1.54Å | |
| C19 | C18 | doub | 1.40Å | 1.33Å | |
| C19 | C20 | sing | 1.46Å | 1.53Å | |
| C16 | C18 | sing | 1.47Å | 1.52Å | |
| C16 | C1 | sing | 1.48Å | 1.53Å | |
| C18 | C23 | sing | 1.42Å | 1.53Å | |
| O11 | C10 | doub | 1.22Å | 1.19Å | |
| C20 | C21 | doub | 1.34Å | 1.52Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C10 | C5 | sing | 1.47Å | 1.38Å | |
| C10 | N9 | sing | 1.35Å | 1.33Å | |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C23 | O25 | doub | 1.21Å | 1.19Å | |
| C23 | C22 | sing | 1.51Å | 1.52Å | |
| C13 | N9 | sing | 1.47Å | 1.46Å | |
| C13 | C26 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| N9 | C8 | sing | 1.34Å | 1.36Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.33Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C29 | sing | 1.74Å | 1.79Å | |
| C8 | N7 | sing | 1.34Å | 1.35Å | |
| C8 | O12 | doub | 1.22Å | 1.19Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| N7 | C14 | sing | 1.46Å | 1.46Å | |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H24 | sing | 1.08Å | 1.08Å | |
| O24 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C19 | C18 | 121.3° | 119.0° |
| O24 | C19 | C20 | 117.9° | 118.9° |
| C19 | O24 | H25 | 109.5° | 117.0° |
| O17 | C16 | C18 | 119.5° | 120.0° |
| O17 | C16 | C1 | 118.0° | 120.0° |
| C15 | C6 | C1 | 115.3° | 120.4° |
| C15 | C6 | C5 | 124.6° | 120.4° |
| C6 | C15 | H3 | 109.5° | 109.5° |
| C6 | C15 | H4 | 109.5° | 109.5° |
| C6 | C15 | H5 | 109.4° | 109.4° |
| C18 | C19 | C20 | 120.7° | 122.1° |
| C19 | C18 | C16 | 120.0° | 119.8° |
| C19 | C18 | C23 | 119.5° | 120.4° |
| C19 | C20 | C21 | 110.8° | 121.7° |
| C19 | C20 | H6 | 124.6° | 119.2° |
| C18 | C16 | C1 | 122.5° | 120.0° |
| C16 | C18 | C23 | 119.1° | 119.8° |
| C16 | C1 | C6 | 120.9° | 120.0° |
| C16 | C1 | C2 | 118.4° | 120.0° |
| C18 | C23 | O25 | 120.9° | 120.8° |
| C18 | C23 | C22 | 119.2° | 118.3° |
| O11 | C10 | C5 | 123.2° | 120.9° |
| O11 | C10 | N9 | 116.0° | 120.9° |
| C20 | C21 | C22 | 110.0° | 119.4° |
| C21 | C20 | H6 | 124.6° | 119.1° |
| C20 | C21 | H8 | 125.0° | 120.3° |
| C1 | C6 | C5 | 120.1° | 119.3° |
| C6 | C1 | C2 | 120.7° | 120.1° |
| C6 | C5 | C10 | 124.5° | 121.7° |
| C6 | C5 | C4 | 118.1° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.7° |
| C1 | C2 | H15 | 120.2° | 119.7° |
| C21 | C22 | C23 | 107.9° | 118.1° |
| C22 | C21 | H8 | 125.0° | 120.3° |
| C21 | C22 | H10 | 109.9° | 107.7° |
| C21 | C22 | H11 | 109.9° | 107.7° |
| C5 | C10 | N9 | 120.8° | 118.2° |
| C10 | C5 | C4 | 117.4° | 118.3° |
| C10 | N9 | C13 | 120.6° | 119.4° |
| C10 | N9 | C8 | 120.2° | 121.2° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C5 | C4 | N7 | 121.2° | 118.7° |
| O25 | C23 | C22 | 119.9° | 120.9° |
| C23 | C22 | H10 | 109.9° | 107.7° |
| C23 | C22 | H11 | 109.9° | 107.6° |
| N9 | C13 | C26 | 106.7° | 109.5° |
| C13 | N9 | C8 | 119.1° | 119.4° |
| N9 | C13 | H1 | 110.1° | 109.5° |
| N9 | C13 | H2 | 110.1° | 109.5° |
| C13 | C26 | C27 | 113.0° | 109.5° |
| C26 | C13 | H1 | 110.2° | 109.4° |
| C26 | C13 | H2 | 110.2° | 109.5° |
| C13 | C26 | H12 | 108.6° | 109.5° |
| C13 | C26 | H13 | 108.6° | 109.5° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | H15 | 120.2° | 119.6° |
| C2 | C3 | H16 | 119.7° | 120.0° |
| N9 | C8 | N7 | 119.8° | 122.9° |
| N9 | C8 | O12 | 120.3° | 118.5° |
| C3 | C4 | N7 | 118.0° | 121.4° |
| C4 | C3 | H16 | 119.6° | 120.0° |
| C4 | N7 | C8 | 120.6° | 120.7° |
| C4 | N7 | C14 | 120.6° | 119.6° |
| C26 | C27 | C28 | 119.0° | 120.0° |
| C26 | C27 | C32 | 120.9° | 120.0° |
| C27 | C26 | H12 | 108.6° | 109.4° |
| C27 | C26 | H13 | 108.6° | 109.4° |
| C27 | C28 | C29 | 120.1° | 120.0° |
| C28 | C27 | C32 | 120.1° | 120.1° |
| C27 | C28 | H14 | 119.9° | 120.0° |
| C28 | C29 | CL1 | 119.9° | 120.0° |
| C28 | C29 | C30 | 119.8° | 119.9° |
| C29 | C28 | H14 | 120.0° | 120.0° |
| C27 | C32 | C31 | 119.8° | 120.0° |
| C27 | C32 | H24 | 120.1° | 120.0° |
| CL1 | C29 | C30 | 120.3° | 120.1° |
| N7 | C8 | O12 | 119.9° | 118.6° |
| C8 | N7 | C14 | 118.8° | 119.6° |
| C29 | C30 | C31 | 120.1° | 120.0° |
| C29 | C30 | H22 | 119.9° | 120.0° |
| N7 | C14 | H17 | 109.5° | 109.5° |
| N7 | C14 | H18 | 109.5° | 109.5° |
| N7 | C14 | H19 | 109.5° | 109.5° |
| C32 | C31 | C30 | 120.1° | 120.0° |
| C32 | C31 | H23 | 120.0° | 120.0° |
| C31 | C32 | H24 | 120.1° | 120.0° |
| C31 | C30 | H22 | 120.0° | 120.0° |
| C30 | C31 | H23 | 120.0° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.4° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 107.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C19 | C18 | C20 | 176.3° | 179.4° |
| O24 | C19 | C18 | C16 | 21.5° | 0.0° |
| O24 | C19 | C18 | C23 | 172.2° | 180.0° |
| O24 | C19 | C20 | C21 | 147.9° | 179.5° |
| O24 | C19 | C20 | H6 | 32.1° | 0.3° |
| O17 | C16 | C18 | C19 | 15.9° | 5.7° |
| O17 | C16 | C18 | C1 | 178.7° | 180.0° |
| O17 | C16 | C18 | C23 | 177.7° | 174.3° |
| O17 | C16 | C1 | C6 | 84.4° | 105.3° |
| O17 | C16 | C1 | C2 | 94.3° | 74.7° |
| C15 | C6 | C1 | C16 | 1.3° | 0.0° |
| C15 | C6 | C1 | C5 | 179.7° | 180.0° |
| C15 | C6 | C1 | C2 | 179.9° | 180.0° |
| C15 | C6 | C5 | C10 | 0.1° | 0.1° |
| C15 | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | C15 | H3 | H4 | 120.0° | 120.0° |
| C6 | C15 | H3 | H5 | 120.0° | 120.0° |
| C6 | C15 | H4 | H5 | 120.0° | 120.0° |
| C19 | C18 | C16 | C23 | 166.3° | 180.0° |
| C19 | C18 | C16 | C1 | 162.7° | 174.3° |
| C18 | C19 | C20 | C21 | 35.7° | 0.0° |
| C19 | C18 | C23 | O25 | 167.2° | 180.0° |
| C19 | C18 | C23 | C22 | 11.9° | 0.8° |
| C18 | C19 | C20 | H6 | 144.3° | 179.7° |
| C18 | C19 | O24 | H25 | 13.3° | 180.0° |
| C20 | C19 | C18 | C16 | 154.8° | 179.4° |
| C20 | C19 | C18 | C23 | 11.5° | 0.6° |
| C19 | C20 | C21 | H6 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 60.1° | 0.2° |
| C19 | C20 | C21 | H8 | 119.9° | 179.7° |
| C20 | C19 | O24 | H25 | 163.1° | 0.6° |
| C18 | C16 | C1 | C6 | 96.9° | 74.7° |
| C18 | C16 | C1 | C2 | 84.3° | 105.3° |
| C16 | C18 | C23 | O25 | 26.4° | 0.1° |
| C16 | C18 | C23 | C22 | 154.5° | 179.1° |
| C1 | C16 | C18 | C23 | 3.6° | 5.7° |
| C16 | C1 | C6 | C2 | 178.7° | 180.0° |
| C16 | C1 | C6 | C5 | 178.3° | 180.0° |
| C16 | C1 | C2 | C3 | 178.4° | 180.0° |
| C16 | C1 | C2 | H15 | 1.7° | 0.1° |
| C18 | C23 | C22 | C21 | 35.3° | 0.6° |
| C18 | C23 | O25 | C22 | 179.1° | 179.2° |
| C18 | C23 | C22 | H10 | 155.1° | 122.8° |
| C18 | C23 | C22 | H11 | 84.4° | 121.6° |
| O11 | C10 | C5 | C6 | 0.3° | 0.3° |
| O11 | C10 | C5 | N9 | 179.9° | 179.8° |
| O11 | C10 | C5 | C4 | 179.9° | 179.8° |
| O11 | C10 | N9 | C13 | 1.0° | 0.3° |
| O11 | C10 | N9 | C8 | 179.3° | 179.8° |
| C20 | C21 | C22 | H8 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 59.0° | 0.1° |
| C20 | C21 | C22 | H10 | 178.7° | 122.3° |
| C20 | C21 | C22 | H11 | 60.7° | 122.1° |
| C1 | C6 | C5 | C10 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C15 | H3 | 90.1° | 96.0° |
| C1 | C6 | C15 | H4 | 149.9° | 143.9° |
| C1 | C6 | C15 | H5 | 29.9° | 24.0° |
| C6 | C1 | C2 | H15 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C6 | C5 | C10 | C4 | 179.7° | 179.9° |
| C6 | C5 | C10 | N9 | 179.7° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | N7 | 179.7° | 180.0° |
| C5 | C6 | C15 | H3 | 90.2° | 84.0° |
| C5 | C6 | C15 | H4 | 29.8° | 36.0° |
| C5 | C6 | C15 | H5 | 149.8° | 156.0° |
| C1 | C2 | C3 | H15 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H16 | 179.8° | 179.9° |
| C21 | C22 | C23 | O25 | 143.7° | 179.8° |
| C21 | C22 | C23 | H10 | 119.7° | 122.2° |
| C21 | C22 | C23 | H11 | 119.8° | 122.2° |
| C22 | C21 | C20 | H6 | 119.9° | 180.0° |
| C21 | C22 | H10 | H11 | 120.8° | 115.8° |
| C5 | C10 | N9 | C13 | 178.9° | 180.0° |
| C5 | C10 | N9 | C8 | 0.6° | 0.0° |
| C10 | C5 | C4 | C3 | 179.7° | 180.0° |
| C10 | C5 | C4 | N7 | 0.5° | 0.1° |
| N9 | C10 | C5 | C4 | 0.0° | 0.0° |
| C10 | N9 | C13 | C8 | 178.3° | 180.0° |
| C10 | N9 | C13 | C26 | 80.5° | 90.0° |
| C10 | N9 | C8 | N7 | 0.7° | 0.1° |
| C10 | N9 | C8 | O12 | 179.7° | 180.0° |
| C10 | N9 | C13 | H1 | 159.9° | 30.0° |
| C10 | N9 | C13 | H2 | 39.1° | 150.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | N7 | 179.7° | 179.9° |
| C5 | C4 | N7 | C8 | 0.5° | 0.1° |
| C5 | C4 | N7 | C14 | 180.0° | 180.0° |
| C5 | C4 | C3 | H16 | 180.0° | 180.0° |
| O25 | C23 | C22 | H10 | 24.0° | 58.0° |
| O25 | C23 | C22 | H11 | 96.5° | 57.6° |
| C23 | C22 | C21 | H8 | 121.0° | 180.0° |
| C23 | C22 | H10 | H11 | 120.7° | 115.7° |
| N9 | C13 | C26 | H1 | 119.6° | 120.0° |
| N9 | C13 | C26 | H2 | 119.6° | 120.0° |
| N9 | C13 | C26 | C27 | 156.0° | 180.0° |
| C13 | N9 | C8 | N7 | 179.1° | 180.0° |
| C13 | N9 | C8 | O12 | 1.3° | 0.1° |
| N9 | C13 | H1 | H2 | 121.2° | 120.0° |
| N9 | C13 | C26 | H12 | 83.5° | 60.0° |
| N9 | C13 | C26 | H13 | 35.5° | 60.0° |
| C26 | C13 | N9 | C8 | 97.9° | 90.0° |
| C13 | C26 | C27 | H12 | 120.5° | 120.0° |
| C13 | C26 | C27 | H13 | 120.5° | 120.0° |
| C13 | C26 | C27 | C28 | 144.0° | 90.0° |
| C13 | C26 | C27 | C32 | 36.6° | 90.0° |
| C26 | C13 | H1 | H2 | 121.3° | 120.0° |
| C13 | C26 | H12 | H13 | 118.4° | 120.1° |
| C2 | C3 | C4 | H16 | 180.0° | 179.9° |
| C2 | C3 | C4 | N7 | 179.7° | 180.0° |
| N9 | C8 | N7 | C4 | 0.2° | 0.1° |
| N9 | C8 | N7 | O12 | 179.6° | 179.9° |
| N9 | C8 | N7 | C14 | 179.4° | 180.0° |
| C8 | N9 | C13 | H1 | 21.7° | 150.1° |
| C8 | N9 | C13 | H2 | 142.6° | 30.0° |
| C3 | C4 | N7 | C8 | 179.8° | 180.0° |
| C3 | C4 | N7 | C14 | 0.2° | 0.1° |
| C4 | C3 | C2 | H15 | 179.8° | 179.9° |
| C4 | N7 | C8 | C14 | 179.6° | 179.9° |
| C4 | N7 | C8 | O12 | 179.8° | 180.0° |
| N7 | C4 | C3 | H16 | 0.3° | 0.1° |
| C4 | N7 | C14 | H17 | 180.0° | 90.0° |
| C4 | N7 | C14 | H18 | 60.0° | 150.0° |
| C4 | N7 | C14 | H19 | 60.0° | 30.0° |
| C26 | C27 | C28 | C32 | 179.4° | 180.0° |
| C26 | C27 | C28 | C29 | 179.6° | 180.0° |
| C26 | C27 | C32 | C31 | 179.6° | 180.0° |
| C27 | C26 | C13 | H1 | 36.4° | 60.0° |
| C27 | C26 | C13 | H2 | 84.5° | 60.0° |
| C27 | C26 | H12 | H13 | 118.4° | 119.9° |
| C26 | C27 | C28 | H14 | 0.4° | 0.3° |
| C26 | C27 | C32 | H24 | 0.4° | 0.1° |
| C27 | C28 | C29 | H14 | 180.0° | 179.7° |
| C27 | C28 | C29 | CL1 | 179.9° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.1° |
| C28 | C27 | C32 | C31 | 0.3° | 0.0° |
| C28 | C27 | C26 | H12 | 23.5° | 30.0° |
| C28 | C27 | C26 | H13 | 95.4° | 150.0° |
| C28 | C27 | C32 | H24 | 179.7° | 179.9° |
| C29 | C28 | C27 | C32 | 0.3° | 0.1° |
| C28 | C29 | CL1 | C30 | 179.8° | 180.0° |
| C28 | C29 | C30 | C31 | 0.0° | 0.0° |
| C28 | C29 | C30 | H22 | 180.0° | 180.0° |
| C27 | C32 | C31 | H24 | 180.0° | 179.9° |
| C27 | C32 | C31 | C30 | 0.1° | 0.1° |
| C32 | C27 | C26 | H12 | 157.1° | 150.0° |
| C32 | C27 | C26 | H13 | 83.9° | 30.0° |
| C32 | C27 | C28 | H14 | 179.7° | 179.7° |
| C27 | C32 | C31 | H23 | 179.9° | 179.9° |
| CL1 | C29 | C30 | C31 | 179.8° | 180.0° |
| CL1 | C29 | C28 | H14 | 0.1° | 0.3° |
| CL1 | C29 | C30 | H22 | 0.2° | 0.0° |
| C8 | N7 | C14 | H17 | 0.4° | 90.2° |
| C8 | N7 | C14 | H18 | 120.4° | 29.9° |
| C8 | N7 | C14 | H19 | 119.6° | 149.9° |
| O12 | C8 | N7 | C14 | 0.2° | 0.1° |
| C29 | C30 | C31 | C32 | 0.0° | 0.0° |
| C29 | C30 | C31 | H22 | 180.0° | 180.0° |
| C30 | C29 | C28 | H14 | 179.9° | 179.8° |
| C29 | C30 | C31 | H23 | 180.0° | 179.9° |
| N7 | C14 | H17 | H18 | 120.0° | 120.0° |
| N7 | C14 | H17 | H19 | 120.0° | 120.0° |
| N7 | C14 | H18 | H19 | 120.0° | 120.0° |
| C32 | C31 | C30 | H23 | 180.0° | 179.9° |
| C32 | C31 | C30 | H22 | 180.0° | 179.9° |
| C30 | C31 | C32 | H24 | 179.9° | 179.9° |
| H1 | C13 | C26 | H12 | 157.0° | 60.0° |
| H1 | C13 | C26 | H13 | 84.1° | 180.0° |
| H2 | C13 | C26 | H12 | 36.1° | 180.0° |
| H2 | C13 | C26 | H13 | 155.0° | 60.0° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H6 | C20 | C21 | H8 | 60.1° | 0.0° |
| H8 | C21 | C22 | H10 | 1.2° | 57.8° |
| H8 | C21 | C22 | H11 | 119.3° | 57.9° |
| H15 | C2 | C3 | H16 | 0.2° | 0.0° |
| H17 | C14 | H18 | H19 | 120.0° | 119.9° |
| H22 | C30 | C31 | H23 | 0.0° | 0.1° |
| H23 | C31 | C32 | H24 | 0.2° | 0.2° |
