QPN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N12 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | N5 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| N13 | C8 | sing | 1.35Å | 1.38Å | Aromatic |
| N13 | C14 | sing | 1.40Å | 1.41Å | |
| C8 | C7 | sing | 1.51Å | 1.48Å | |
| N5 | C6 | sing | 1.47Å | 1.47Å | |
| N5 | C3 | sing | 1.35Å | 1.37Å | |
| C14 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| O4 | C3 | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | F19 | sing | 1.35Å | 1.35Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | C9 | 112.1° | 108.1° |
| C11 | N12 | N13 | 104.7° | 108.2° |
| N12 | C11 | H15 | 123.9° | 126.0° |
| C11 | C9 | C10 | 131.8° | 128.0° |
| C11 | C9 | C8 | 104.4° | 108.1° |
| C9 | C11 | H15 | 124.0° | 126.0° |
| N12 | N13 | C8 | 110.9° | 107.9° |
| N12 | N13 | C14 | 120.2° | 126.1° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C16 | C15 | H7 | 120.1° | 120.0° |
| C15 | C16 | H16 | 120.1° | 119.9° |
| C15 | C14 | N13 | 118.6° | 120.0° |
| C15 | C14 | C20 | 121.5° | 119.9° |
| C14 | C15 | H7 | 120.1° | 120.0° |
| C10 | C9 | C8 | 123.8° | 123.9° |
| C9 | C10 | N5 | 112.1° | 107.2° |
| C9 | C10 | H5 | 108.8° | 109.9° |
| C9 | C10 | H6 | 108.8° | 110.0° |
| C9 | C8 | N13 | 107.8° | 107.7° |
| C9 | C8 | C7 | 124.6° | 124.5° |
| C10 | N5 | C6 | 118.5° | 118.4° |
| C10 | N5 | C3 | 119.6° | 120.8° |
| N5 | C10 | H5 | 108.8° | 109.9° |
| N5 | C10 | H6 | 108.8° | 109.9° |
| C16 | C17 | C18 | 118.9° | 120.1° |
| C16 | C17 | H8 | 120.6° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C8 | N13 | C14 | 128.9° | 126.1° |
| N13 | C8 | C7 | 127.6° | 127.9° |
| N13 | C14 | C20 | 119.8° | 120.1° |
| C8 | C7 | C6 | 107.3° | 108.9° |
| C8 | C7 | H3 | 110.0° | 109.5° |
| C8 | C7 | H4 | 110.0° | 109.7° |
| C6 | N5 | C3 | 121.8° | 120.8° |
| N5 | C6 | C7 | 117.0° | 109.2° |
| N5 | C6 | H1 | 107.6° | 109.5° |
| N5 | C6 | H2 | 107.6° | 109.5° |
| N5 | C3 | O4 | 124.8° | 120.1° |
| N5 | C3 | C2 | 114.7° | 120.0° |
| C14 | C20 | C18 | 117.0° | 119.9° |
| C14 | C20 | H9 | 121.5° | 120.0° |
| C1 | C2 | C3 | 107.8° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.9° | 109.5° |
| C1 | C2 | H14 | 109.9° | 109.5° |
| C7 | C6 | H1 | 107.6° | 109.6° |
| C7 | C6 | H2 | 107.5° | 109.5° |
| C6 | C7 | H3 | 110.0° | 109.6° |
| C6 | C7 | H4 | 110.0° | 109.6° |
| O4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C2 | H13 | 109.9° | 109.5° |
| C3 | C2 | H14 | 109.9° | 109.4° |
| C17 | C18 | C20 | 122.9° | 120.0° |
| C17 | C18 | F19 | 119.6° | 120.0° |
| C18 | C17 | H8 | 120.6° | 119.9° |
| C20 | C18 | F19 | 117.5° | 120.0° |
| C18 | C20 | H9 | 121.5° | 120.1° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.9° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | C9 | H15 | 180.0° | 180.0° |
| N12 | C11 | C9 | C10 | 179.7° | 179.8° |
| N12 | C11 | C9 | C8 | 0.1° | 0.1° |
| C11 | N12 | N13 | C8 | 0.2° | 0.2° |
| C11 | N12 | N13 | C14 | 179.7° | 179.9° |
| C9 | C11 | N12 | N13 | 0.2° | 0.0° |
| C11 | C9 | C10 | C8 | 179.6° | 180.0° |
| C11 | C9 | C10 | N5 | 177.9° | 168.9° |
| C11 | C9 | C8 | N13 | 0.0° | 0.2° |
| C11 | C9 | C8 | C7 | 179.6° | 179.7° |
| C11 | C9 | C10 | H5 | 61.7° | 49.4° |
| C11 | C9 | C10 | H6 | 57.5° | 71.7° |
| N12 | N13 | C14 | C15 | 42.6° | 41.9° |
| N12 | N13 | C8 | C9 | 0.1° | 0.2° |
| N12 | N13 | C8 | C14 | 179.4° | 180.0° |
| N12 | N13 | C8 | C7 | 179.8° | 179.7° |
| N12 | N13 | C14 | C20 | 135.3° | 138.1° |
| N13 | N12 | C11 | H15 | 179.8° | 180.0° |
| C16 | C15 | C14 | H7 | 180.0° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | N13 | 178.0° | 180.0° |
| C16 | C15 | C14 | C20 | 0.1° | 0.1° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H8 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | N13 | C8 | 138.0° | 138.1° |
| C15 | C14 | N13 | C20 | 177.9° | 180.0° |
| C15 | C14 | C20 | C18 | 0.8° | 0.1° |
| C15 | C14 | C20 | H9 | 179.2° | 179.9° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C9 | C10 | N5 | H5 | 120.4° | 119.4° |
| C9 | C10 | N5 | H6 | 120.4° | 119.5° |
| C10 | C9 | C8 | N13 | 179.7° | 179.7° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C9 | C10 | N5 | C6 | 21.4° | 44.3° |
| C9 | C10 | N5 | C3 | 161.9° | 135.7° |
| C9 | C10 | H5 | H6 | 118.8° | 121.1° |
| C10 | C9 | C11 | H15 | 0.3° | 0.2° |
| C8 | C9 | C10 | N5 | 1.7° | 11.2° |
| C9 | C8 | N13 | C7 | 179.6° | 179.9° |
| C9 | C8 | N13 | C14 | 179.5° | 179.8° |
| C9 | C8 | C7 | C6 | 22.1° | 17.8° |
| C9 | C8 | C7 | H3 | 141.7° | 137.7° |
| C9 | C8 | C7 | H4 | 97.6° | 102.1° |
| C8 | C9 | C10 | H5 | 118.7° | 130.6° |
| C8 | C9 | C10 | H6 | 122.1° | 108.3° |
| C8 | C9 | C11 | H15 | 179.9° | 179.9° |
| C10 | N5 | C6 | C3 | 176.6° | 179.9° |
| C10 | N5 | C6 | C7 | 47.4° | 64.5° |
| C10 | N5 | C3 | O4 | 1.8° | 180.0° |
| C10 | N5 | C3 | C2 | 178.1° | 0.0° |
| C10 | N5 | C6 | H1 | 168.5° | 175.5° |
| C10 | N5 | C6 | H2 | 73.7° | 55.4° |
| N5 | C10 | H5 | H6 | 118.8° | 121.1° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 0.5° | 0.0° |
| C16 | C17 | C18 | F19 | 179.3° | 179.9° |
| C17 | C16 | C15 | H7 | 179.6° | 179.8° |
| C8 | N13 | C14 | C20 | 44.1° | 41.9° |
| N13 | C8 | C7 | C6 | 157.5° | 162.2° |
| N13 | C8 | C7 | H3 | 37.9° | 42.4° |
| N13 | C8 | C7 | H4 | 82.8° | 77.9° |
| C14 | N13 | C8 | C7 | 0.9° | 0.3° |
| N13 | C14 | C20 | C18 | 178.6° | 180.0° |
| N13 | C14 | C15 | H7 | 2.0° | 0.2° |
| N13 | C14 | C20 | H9 | 1.4° | 0.0° |
| C8 | C7 | C6 | N5 | 44.3° | 45.3° |
| C8 | C7 | C6 | H3 | 119.7° | 119.8° |
| C8 | C7 | C6 | H4 | 119.7° | 119.9° |
| C8 | C7 | C6 | H1 | 165.4° | 165.2° |
| C8 | C7 | C6 | H2 | 76.8° | 74.6° |
| C8 | C7 | H3 | H4 | 121.0° | 120.3° |
| N5 | C6 | C7 | H1 | 121.1° | 119.9° |
| N5 | C6 | C7 | H2 | 121.1° | 119.9° |
| C6 | N5 | C3 | O4 | 178.4° | 0.1° |
| C6 | N5 | C3 | C2 | 1.5° | 179.9° |
| N5 | C6 | H1 | H2 | 116.6° | 120.1° |
| N5 | C6 | C7 | H3 | 163.9° | 165.1° |
| N5 | C6 | C7 | H4 | 75.4° | 74.6° |
| C6 | N5 | C10 | H5 | 141.8° | 163.7° |
| C6 | N5 | C10 | H6 | 99.0° | 75.2° |
| N5 | C3 | C2 | C1 | 94.4° | 180.0° |
| C3 | N5 | C6 | C7 | 136.0° | 115.4° |
| N5 | C3 | O4 | C2 | 179.9° | 180.0° |
| C3 | N5 | C6 | H1 | 14.9° | 4.5° |
| C3 | N5 | C6 | H2 | 103.0° | 124.7° |
| C3 | N5 | C10 | H5 | 41.5° | 16.2° |
| C3 | N5 | C10 | H6 | 77.7° | 104.9° |
| N5 | C3 | C2 | H13 | 145.8° | 60.0° |
| N5 | C3 | C2 | H14 | 25.3° | 60.0° |
| C14 | C20 | C18 | C17 | 1.0° | 0.0° |
| C14 | C20 | C18 | H9 | 180.0° | 180.0° |
| C14 | C20 | C18 | F19 | 179.8° | 180.0° |
| C20 | C14 | C15 | H7 | 179.9° | 179.7° |
| C1 | C2 | C3 | O4 | 85.5° | 0.0° |
| C1 | C2 | C3 | H13 | 119.7° | 120.0° |
| C1 | C2 | C3 | H14 | 119.8° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | H13 | H14 | 120.7° | 120.0° |
| C7 | C6 | H1 | H2 | 116.6° | 120.1° |
| C6 | C7 | H3 | H4 | 121.0° | 120.3° |
| O4 | C3 | C2 | H13 | 34.3° | 120.0° |
| O4 | C3 | C2 | H14 | 154.8° | 120.0° |
| C3 | C2 | C1 | H10 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C3 | C2 | H13 | H14 | 120.8° | 119.9° |
| C17 | C18 | C20 | F19 | 178.8° | 179.9° |
| C17 | C18 | C20 | H9 | 179.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C20 | C18 | C17 | H8 | 179.5° | 180.0° |
| F19 | C18 | C17 | H8 | 0.7° | 0.1° |
| F19 | C18 | C20 | H9 | 0.2° | 0.0° |
| H1 | C6 | C7 | H3 | 75.0° | 75.0° |
| H1 | C6 | C7 | H4 | 45.7° | 45.3° |
| H2 | C6 | C7 | H3 | 42.9° | 45.2° |
| H2 | C6 | C7 | H4 | 163.5° | 165.5° |
| H7 | C15 | C16 | H16 | 0.4° | 0.2° |
| H8 | C17 | C16 | H16 | 0.2° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 119.9° |
| H10 | C1 | C2 | H13 | 60.2° | 180.0° |
| H10 | C1 | C2 | H14 | 60.3° | 60.0° |
| H11 | C1 | C2 | H13 | 59.7° | 60.0° |
| H11 | C1 | C2 | H14 | 179.8° | 60.0° |
| H12 | C1 | C2 | H13 | 179.8° | 60.0° |
| H12 | C1 | C2 | H14 | 59.7° | 180.0° |
