QP0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.41Å | |
| N | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C9 | C1 | sing | 1.53Å | 1.55Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O | sing | 1.43Å | 1.44Å | |
| C3 | O | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.74Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.6° | 119.5° |
| C15 | C16 | C17 | 120.6° | 121.1° |
| C16 | C15 | H5 | 119.7° | 120.2° |
| C15 | C16 | H16 | 119.7° | 119.5° |
| C15 | C14 | C13 | 123.2° | 122.0° |
| C15 | C14 | C19 | 119.1° | 119.3° |
| C14 | C15 | H5 | 119.7° | 120.3° |
| C16 | C17 | C18 | 120.6° | 120.9° |
| C16 | C17 | H6 | 119.7° | 119.5° |
| C17 | C16 | H16 | 119.7° | 119.4° |
| C14 | C13 | N1 | 124.2° | 120.2° |
| C13 | C14 | C19 | 117.7° | 118.7° |
| C14 | C13 | H4 | 117.9° | 119.9° |
| C13 | N1 | C12 | 117.6° | 122.9° |
| N1 | C13 | H4 | 117.9° | 119.9° |
| C14 | C19 | C18 | 118.1° | 119.6° |
| C14 | C19 | C11 | 118.1° | 118.2° |
| C17 | C18 | C19 | 121.0° | 119.6° |
| C18 | C17 | H6 | 119.7° | 119.5° |
| C17 | C18 | H15 | 119.5° | 120.2° |
| N1 | C12 | C11 | 125.0° | 121.6° |
| N1 | C12 | H17 | 117.5° | 119.2° |
| C18 | C19 | C11 | 123.8° | 122.2° |
| C19 | C18 | H15 | 119.5° | 120.2° |
| C19 | C11 | C12 | 117.4° | 118.4° |
| C19 | C11 | N | 118.6° | 120.8° |
| C12 | C11 | N | 123.8° | 120.8° |
| C11 | C12 | H17 | 117.5° | 119.2° |
| C11 | N | C10 | 127.6° | 120.0° |
| C11 | N | H14 | 116.2° | 120.0° |
| N | C10 | C9 | 114.9° | 120.0° |
| N | C10 | O1 | 123.6° | 120.0° |
| C10 | N | H14 | 116.2° | 120.0° |
| C9 | C10 | O1 | 121.5° | 120.0° |
| C10 | C9 | C1 | 106.9° | 109.4° |
| C10 | C9 | C8 | 115.4° | 109.4° |
| C10 | C9 | H7 | 108.1° | 109.5° |
| C | C1 | C9 | 111.9° | 109.7° |
| C | C1 | C2 | 111.1° | 109.6° |
| C | C1 | H10 | 108.2° | 109.7° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.4° |
| C1 | C9 | C8 | 110.1° | 109.7° |
| C9 | C1 | C2 | 109.1° | 108.3° |
| C1 | C9 | H7 | 107.8° | 109.4° |
| C9 | C1 | H10 | 108.0° | 109.7° |
| C9 | C8 | C7 | 121.3° | 118.8° |
| C9 | C8 | C3 | 120.5° | 121.4° |
| C8 | C9 | H7 | 108.2° | 109.4° |
| C1 | C2 | O | 113.0° | 108.5° |
| C1 | C2 | H8 | 108.6° | 109.5° |
| C1 | C2 | H9 | 108.6° | 109.8° |
| C2 | C1 | H10 | 108.4° | 109.7° |
| C7 | C8 | C3 | 118.1° | 119.8° |
| C8 | C7 | C6 | 119.9° | 120.3° |
| C8 | C7 | H3 | 120.0° | 119.8° |
| C8 | C3 | O | 122.5° | 121.8° |
| C8 | C3 | C4 | 121.5° | 119.8° |
| C7 | C6 | CL | 118.9° | 120.0° |
| C7 | C6 | C5 | 121.6° | 119.9° |
| C6 | C7 | H3 | 120.1° | 119.9° |
| C2 | O | C3 | 118.2° | 117.8° |
| O | C2 | H8 | 108.6° | 109.7° |
| O | C2 | H9 | 108.6° | 109.7° |
| O | C3 | C4 | 115.9° | 118.4° |
| C3 | C4 | C5 | 119.5° | 120.2° |
| C3 | C4 | H1 | 120.2° | 119.9° |
| CL | C6 | C5 | 119.2° | 120.0° |
| C6 | C5 | C4 | 119.3° | 120.0° |
| C6 | C5 | H2 | 120.3° | 120.0° |
| C5 | C4 | H1 | 120.2° | 119.9° |
| C4 | C5 | H2 | 120.4° | 120.0° |
| H8 | C2 | H9 | 109.4° | 109.7° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 178.7° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H6 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C13 | C19 | 178.7° | 180.0° |
| C15 | C14 | C13 | N1 | 178.4° | 180.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.0° |
| C15 | C14 | C19 | C11 | 178.0° | 180.0° |
| C15 | C14 | C13 | H4 | 1.6° | 0.0° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C15 | H5 | 179.7° | 180.0° |
| C16 | C17 | C18 | H15 | 179.8° | 180.0° |
| C14 | C13 | N1 | H4 | 180.0° | 180.0° |
| C14 | C13 | N1 | C12 | 0.2° | 0.0° |
| C13 | C14 | C19 | C18 | 179.1° | 180.0° |
| C13 | C14 | C19 | C11 | 0.8° | 0.0° |
| C13 | C14 | C15 | H5 | 1.3° | 0.0° |
| N1 | C13 | C14 | C19 | 0.3° | 0.0° |
| C13 | N1 | C12 | C11 | 0.6° | 0.1° |
| C13 | N1 | C12 | H17 | 179.4° | 180.0° |
| C14 | C19 | C18 | C17 | 0.4° | 0.0° |
| C14 | C19 | C18 | C11 | 178.2° | 179.9° |
| C14 | C19 | C11 | C12 | 1.2° | 0.1° |
| C14 | C19 | C11 | N | 173.5° | 180.0° |
| C19 | C14 | C13 | H4 | 179.7° | 180.0° |
| C19 | C14 | C15 | H5 | 180.0° | 180.0° |
| C14 | C19 | C18 | H15 | 179.6° | 180.0° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | C11 | 177.8° | 180.0° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| N1 | C12 | C11 | C19 | 1.1° | 0.1° |
| N1 | C12 | C11 | H17 | 180.0° | 179.9° |
| N1 | C12 | C11 | N | 173.2° | 180.0° |
| C12 | N1 | C13 | H4 | 179.8° | 180.0° |
| C18 | C19 | C11 | C12 | 179.4° | 180.0° |
| C18 | C19 | C11 | N | 4.7° | 0.1° |
| C19 | C18 | C17 | H6 | 179.8° | 180.0° |
| C19 | C11 | C12 | N | 174.3° | 179.9° |
| C19 | C11 | N | C10 | 97.3° | 160.4° |
| C19 | C11 | N | H14 | 82.7° | 19.6° |
| C11 | C19 | C18 | H15 | 2.2° | 0.1° |
| C19 | C11 | C12 | H17 | 178.9° | 180.0° |
| C12 | C11 | N | C10 | 76.9° | 19.5° |
| C12 | C11 | N | H14 | 103.1° | 160.5° |
| C11 | N | C10 | H14 | 180.0° | 180.0° |
| C11 | N | C10 | C9 | 179.9° | 174.4° |
| C11 | N | C10 | O1 | 0.1° | 5.6° |
| N | C11 | C12 | H17 | 6.8° | 0.1° |
| N | C10 | C9 | O1 | 179.9° | 180.0° |
| N | C10 | C9 | C1 | 86.6° | 143.6° |
| N | C10 | C9 | C8 | 150.6° | 96.2° |
| N | C10 | C9 | H7 | 29.3° | 23.7° |
| C10 | C9 | C1 | C | 159.4° | 72.1° |
| C10 | C9 | C1 | C8 | 126.1° | 120.1° |
| C10 | C9 | C1 | H7 | 116.0° | 119.9° |
| C10 | C9 | C8 | H7 | 121.2° | 119.9° |
| C10 | C9 | C1 | C2 | 77.2° | 168.3° |
| C10 | C9 | C8 | C7 | 80.4° | 42.3° |
| C10 | C9 | C8 | C3 | 95.3° | 138.2° |
| C10 | C9 | C1 | H10 | 40.4° | 48.6° |
| C9 | C10 | N | H14 | 0.1° | 5.6° |
| O1 | C10 | C9 | C1 | 93.4° | 36.5° |
| O1 | C10 | C9 | C8 | 29.5° | 83.8° |
| O1 | C10 | C9 | H7 | 150.8° | 156.3° |
| O1 | C10 | N | H14 | 179.9° | 174.4° |
| C | C1 | C9 | C2 | 123.4° | 119.6° |
| C | C1 | C9 | H10 | 119.0° | 120.6° |
| C | C1 | C9 | C8 | 74.5° | 167.9° |
| C | C1 | C2 | H10 | 118.8° | 120.6° |
| C | C1 | C2 | O | 66.3° | 175.7° |
| C | C1 | C9 | H7 | 43.3° | 47.8° |
| C | C1 | C2 | H8 | 173.2° | 64.6° |
| C | C1 | C2 | H9 | 54.3° | 55.9° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 119.9° |
| C1 | C | H12 | H13 | 120.0° | 119.9° |
| C1 | C9 | C8 | H7 | 117.7° | 120.0° |
| C9 | C1 | C2 | H10 | 117.4° | 119.7° |
| C1 | C9 | C8 | C7 | 158.5° | 162.4° |
| C1 | C9 | C8 | C3 | 25.8° | 18.1° |
| C9 | C1 | C2 | O | 57.6° | 64.6° |
| C9 | C1 | C2 | H8 | 62.9° | 55.1° |
| C9 | C1 | C2 | H9 | 178.1° | 175.6° |
| C9 | C1 | C | H11 | 180.0° | 60.0° |
| C9 | C1 | C | H12 | 60.0° | 180.0° |
| C9 | C1 | C | H13 | 60.0° | 60.0° |
| C8 | C9 | C1 | C2 | 48.8° | 48.2° |
| C9 | C8 | C7 | C3 | 175.9° | 179.5° |
| C9 | C8 | C7 | C6 | 173.3° | 179.5° |
| C9 | C8 | C3 | O | 7.6° | 0.9° |
| C9 | C8 | C3 | C4 | 175.0° | 179.7° |
| C9 | C8 | C7 | H3 | 6.7° | 0.5° |
| C8 | C9 | C1 | H10 | 166.4° | 71.5° |
| C1 | C2 | O | H8 | 120.5° | 119.5° |
| C1 | C2 | O | H9 | 120.6° | 119.9° |
| C1 | C2 | O | C3 | 40.2° | 49.1° |
| C2 | C1 | C9 | H7 | 166.7° | 71.8° |
| C1 | C2 | H8 | H9 | 118.4° | 120.5° |
| C2 | C1 | C | H11 | 57.7° | 58.9° |
| C2 | C1 | C | H12 | 177.7° | 61.2° |
| C2 | C1 | C | H13 | 62.3° | 178.8° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C3 | O | 176.5° | 179.6° |
| C7 | C8 | C3 | C4 | 0.9° | 0.2° |
| C8 | C7 | C6 | CL | 170.3° | 180.0° |
| C8 | C7 | C6 | C5 | 3.2° | 0.0° |
| C7 | C8 | C9 | H7 | 40.8° | 77.6° |
| C3 | C8 | C7 | C6 | 2.6° | 0.0° |
| C8 | C3 | O | C2 | 14.3° | 17.4° |
| C8 | C3 | O | C4 | 177.5° | 179.4° |
| C8 | C3 | C4 | C5 | 0.3° | 0.4° |
| C8 | C3 | C4 | H1 | 179.7° | 180.0° |
| C3 | C8 | C7 | H3 | 177.4° | 180.0° |
| C3 | C8 | C9 | H7 | 143.4° | 101.9° |
| C7 | C6 | CL | C5 | 173.6° | 180.0° |
| C7 | C6 | C5 | C4 | 2.0° | 0.1° |
| C7 | C6 | C5 | H2 | 178.0° | 180.0° |
| C2 | O | C3 | C4 | 168.2° | 163.2° |
| O | C2 | H8 | H9 | 118.4° | 120.6° |
| O | C2 | C1 | H10 | 175.0° | 55.1° |
| O | C3 | C4 | C5 | 177.8° | 179.8° |
| O | C3 | C4 | H1 | 2.2° | 0.6° |
| C3 | O | C2 | H8 | 80.4° | 70.4° |
| C3 | O | C2 | H9 | 160.7° | 169.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 179.7° | 179.8° |
| CL | C6 | C5 | C4 | 171.4° | 179.8° |
| CL | C6 | C5 | H2 | 8.6° | 0.1° |
| CL | C6 | C7 | H3 | 9.7° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| C5 | C6 | C7 | H3 | 176.8° | 180.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.1° |
| H5 | C15 | C16 | H16 | 0.3° | 0.0° |
| H6 | C17 | C18 | H15 | 0.2° | 0.0° |
| H6 | C17 | C16 | H16 | 0.2° | 0.0° |
| H7 | C9 | C1 | H10 | 75.7° | 168.5° |
| H8 | C2 | C1 | H10 | 54.4° | 174.8° |
| H9 | C2 | C1 | H10 | 64.5° | 64.7° |
| H10 | C1 | C | H11 | 61.1° | 179.5° |
| H10 | C1 | C | H12 | 58.9° | 59.4° |
| H10 | C1 | C | H13 | 178.9° | 60.6° |
| H11 | C | H12 | H13 | 119.9° | 120.1° |
