QZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C12 | sing | 1.43Å | 1.40Å | |
| C16 | N17 | trip | 1.14Å | 1.14Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C11 | sing | 1.48Å | 1.50Å | |
| C7 | C9 | sing | 1.48Å | 1.48Å | |
| C21 | C24 | sing | 1.48Å | 1.48Å | |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | sing | 1.40Å | 1.42Å | |
| C10 | C9 | doub | 1.38Å | 1.37Å | |
| C12 | C11 | doub | 1.41Å | 1.40Å | |
| C12 | C13 | sing | 1.42Å | 1.44Å | |
| C9 | N15 | sing | 1.37Å | 1.40Å | |
| C13 | N15 | sing | 1.35Å | 1.38Å | |
| C13 | O14 | doub | 1.22Å | 1.24Å | |
| C24 | O25 | doub | 1.22Å | 1.24Å | |
| C24 | O26 | sing | 1.35Å | 1.29Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C16 | N17 | 175.2° | 180.0° |
| C16 | C12 | C11 | 123.4° | 120.5° |
| C16 | C12 | C13 | 115.0° | 120.5° |
| C6 | C5 | C4 | 120.9° | 120.2° |
| C5 | C6 | C7 | 120.5° | 119.9° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| C5 | C4 | C3 | 119.0° | 120.3° |
| C4 | C5 | H5 | 119.6° | 119.9° |
| C5 | C4 | H4 | 120.5° | 119.8° |
| C6 | C7 | C8 | 118.5° | 119.7° |
| C6 | C7 | C9 | 121.2° | 120.1° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C20 | C19 | C18 | 121.5° | 120.0° |
| C19 | C20 | C21 | 120.4° | 120.0° |
| C20 | C19 | H19 | 119.2° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C19 | C18 | C23 | 118.1° | 120.1° |
| C19 | C18 | C11 | 120.0° | 120.0° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C22 | C23 | C18 | 120.6° | 120.0° |
| C23 | C22 | C21 | 120.5° | 120.0° |
| C22 | C23 | H23 | 119.7° | 120.0° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C23 | C18 | C11 | 121.9° | 119.9° |
| C18 | C23 | H23 | 119.7° | 120.0° |
| C20 | C21 | C22 | 119.0° | 120.0° |
| C20 | C21 | C24 | 119.2° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C22 | C21 | C24 | 121.8° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C4 | C3 | C8 | 120.9° | 120.0° |
| C4 | C3 | O2 | 116.6° | 120.0° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C7 | C8 | C3 | 120.2° | 119.8° |
| C8 | C7 | C9 | 120.3° | 120.1° |
| C7 | C8 | H8 | 119.9° | 120.1° |
| C8 | C3 | O2 | 122.5° | 120.0° |
| C3 | C8 | H8 | 119.9° | 120.1° |
| C18 | C11 | C10 | 118.9° | 120.6° |
| C18 | C11 | C12 | 122.2° | 120.5° |
| C7 | C9 | C10 | 124.3° | 119.5° |
| C7 | C9 | N15 | 117.9° | 119.5° |
| C21 | C24 | O25 | 120.4° | 120.0° |
| C21 | C24 | O26 | 115.6° | 120.0° |
| C3 | O2 | C1 | 120.2° | 117.0° |
| C11 | C10 | C9 | 121.4° | 119.8° |
| C10 | C11 | C12 | 118.9° | 118.8° |
| C11 | C10 | H10 | 119.3° | 120.1° |
| C10 | C9 | N15 | 117.8° | 121.0° |
| C9 | C10 | H10 | 119.3° | 120.1° |
| C11 | C12 | C13 | 121.6° | 119.1° |
| C12 | C13 | N15 | 115.0° | 120.2° |
| C12 | C13 | O14 | 123.8° | 119.9° |
| C9 | N15 | C13 | 125.4° | 121.2° |
| C9 | N15 | H15 | 117.3° | 119.4° |
| N15 | C13 | O14 | 121.2° | 119.9° |
| C13 | N15 | H15 | 117.3° | 119.4° |
| O25 | C24 | O26 | 123.9° | 120.0° |
| C24 | O26 | H26 | 109.5° | 117.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.4° | 109.5° |
| O2 | C1 | H13C | 109.4° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C12 | C11 | C18 | 0.1° | 0.0° |
| C16 | C12 | C11 | C10 | 179.0° | 180.0° |
| C16 | C12 | C11 | C13 | 179.8° | 180.0° |
| C16 | C12 | C13 | N15 | 179.8° | 180.0° |
| C16 | C12 | C13 | O14 | 0.0° | 0.0° |
| N17 | C16 | C12 | C11 | 161.1° | 106.6° |
| N17 | C16 | C12 | C13 | 18.7° | 73.4° |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C5 | C6 | C7 | C8 | 1.0° | 0.1° |
| C5 | C6 | C7 | C9 | 178.3° | 180.0° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C8 | 0.3° | 0.0° |
| C5 | C4 | C3 | O2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C6 | C7 | C8 | C9 | 177.4° | 179.9° |
| C6 | C7 | C8 | C3 | 1.1° | 0.0° |
| C6 | C7 | C9 | C10 | 161.2° | 0.0° |
| C6 | C7 | C9 | N15 | 22.6° | 180.0° |
| C7 | C6 | C5 | H5 | 179.5° | 179.7° |
| C6 | C7 | C8 | H8 | 178.9° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| C20 | C19 | C18 | C23 | 0.7° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | C18 | C11 | 178.1° | 179.9° |
| C19 | C20 | C21 | C24 | 180.0° | 179.9° |
| C19 | C18 | C23 | C22 | 0.8° | 0.0° |
| C19 | C18 | C23 | C11 | 177.4° | 179.9° |
| C18 | C19 | C20 | C21 | 0.4° | 0.1° |
| C19 | C18 | C11 | C10 | 47.6° | 114.9° |
| C19 | C18 | C11 | C12 | 133.5° | 65.0° |
| C18 | C19 | C20 | H20 | 179.5° | 180.0° |
| C19 | C18 | C23 | H23 | 179.2° | 180.0° |
| C22 | C23 | C18 | H23 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.4° | 0.1° |
| C23 | C22 | C21 | H22 | 180.0° | 180.0° |
| C22 | C23 | C18 | C11 | 178.1° | 179.9° |
| C23 | C22 | C21 | C24 | 179.9° | 179.9° |
| C18 | C23 | C22 | C21 | 0.7° | 0.1° |
| C23 | C18 | C11 | C10 | 129.7° | 65.0° |
| C23 | C18 | C11 | C12 | 49.2° | 115.1° |
| C23 | C18 | C19 | H19 | 179.3° | 179.7° |
| C18 | C23 | C22 | H22 | 179.3° | 180.0° |
| C20 | C21 | C22 | C24 | 179.7° | 180.0° |
| C20 | C21 | C24 | O25 | 35.1° | 0.0° |
| C20 | C21 | C24 | O26 | 143.2° | 180.0° |
| C21 | C20 | C19 | H19 | 179.6° | 179.7° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| C22 | C21 | C24 | O25 | 145.2° | 180.0° |
| C22 | C21 | C24 | O26 | 36.5° | 0.0° |
| C22 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.3° | 180.0° |
| C4 | C3 | C8 | C7 | 0.7° | 0.0° |
| C4 | C3 | C8 | O2 | 179.7° | 179.9° |
| C4 | C3 | O2 | C1 | 177.5° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 179.7° |
| C4 | C3 | C8 | H8 | 179.3° | 179.9° |
| C7 | C8 | C3 | H8 | 180.0° | 179.9° |
| C7 | C8 | C3 | O2 | 179.5° | 180.0° |
| C8 | C7 | C9 | C10 | 21.5° | 180.0° |
| C8 | C7 | C9 | N15 | 154.7° | 0.0° |
| C8 | C7 | C6 | H6 | 179.1° | 180.0° |
| C3 | C8 | C7 | C9 | 178.5° | 179.9° |
| C8 | C3 | O2 | C1 | 2.7° | 180.0° |
| C8 | C3 | C4 | H4 | 179.7° | 179.9° |
| C18 | C11 | C10 | C12 | 178.9° | 179.9° |
| C18 | C11 | C10 | C9 | 179.8° | 180.0° |
| C18 | C11 | C12 | C13 | 179.7° | 179.9° |
| C11 | C18 | C19 | H19 | 1.9° | 0.2° |
| C11 | C18 | C23 | H23 | 1.9° | 0.1° |
| C18 | C11 | C10 | H10 | 0.2° | 0.3° |
| C7 | C9 | C10 | C11 | 176.3° | 180.0° |
| C7 | C9 | C10 | N15 | 176.2° | 180.0° |
| C7 | C9 | N15 | C13 | 175.7° | 180.0° |
| C9 | C7 | C6 | H6 | 1.7° | 0.1° |
| C9 | C7 | C8 | H8 | 1.5° | 0.0° |
| C7 | C9 | C10 | H10 | 3.7° | 0.3° |
| C7 | C9 | N15 | H15 | 4.3° | 0.0° |
| C21 | C24 | O25 | O26 | 178.1° | 180.0° |
| C24 | C21 | C20 | H20 | 0.1° | 0.0° |
| C24 | C21 | C22 | H22 | 0.1° | 0.0° |
| C21 | C24 | O26 | H26 | 178.2° | 180.0° |
| O2 | C3 | C4 | H4 | 0.0° | 0.0° |
| O2 | C3 | C8 | H8 | 0.5° | 0.1° |
| C3 | O2 | C1 | H11C | 180.0° | 59.9° |
| C3 | O2 | C1 | H12C | 60.0° | 180.0° |
| C3 | O2 | C1 | H13C | 60.0° | 60.1° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C9 | N15 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C9 | N15 | C13 | 0.7° | 0.0° |
| C10 | C9 | N15 | H15 | 179.3° | 180.0° |
| C11 | C12 | C13 | N15 | 0.0° | 0.0° |
| C11 | C12 | C13 | O14 | 179.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.1° | 179.7° |
| C12 | C13 | N15 | C9 | 0.8° | 0.0° |
| C12 | C13 | N15 | O14 | 179.8° | 180.0° |
| C12 | C13 | N15 | H15 | 179.2° | 180.0° |
| C9 | N15 | C13 | H15 | 180.0° | 180.0° |
| C9 | N15 | C13 | O14 | 179.1° | 180.0° |
| N15 | C9 | C10 | H10 | 179.8° | 179.7° |
| O14 | C13 | N15 | H15 | 0.9° | 0.0° |
| O25 | C24 | O26 | H26 | 0.0° | 0.0° |
| O2 | C1 | H11C | H12C | 120.0° | 120.1° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 119.9° |
| H5 | C5 | C6 | H6 | 0.5° | 0.2° |
| H5 | C5 | C4 | H4 | 0.2° | 0.1° |
| H19 | C19 | C20 | H20 | 0.5° | 0.4° |
| H23 | C23 | C22 | H22 | 0.7° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
