QCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C13 | sing | 1.43Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C13 | N2 | sing | 1.46Å | 1.47Å | |
| C15 | N2 | sing | 1.35Å | 1.35Å | |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | N | 123.6° | 121.0° |
| C3 | C2 | C1 | 119.6° | 119.2° |
| C2 | C3 | H15 | 118.2° | 119.6° |
| C3 | C2 | H16 | 120.2° | 120.4° |
| C3 | N | C4 | 117.3° | 121.8° |
| N | C3 | H15 | 118.2° | 119.5° |
| C2 | C1 | C | 120.6° | 120.8° |
| C2 | C1 | C5 | 117.4° | 118.4° |
| C1 | C2 | H16 | 120.2° | 120.4° |
| N | C4 | C5 | 123.4° | 120.7° |
| N | C4 | H2 | 118.3° | 119.6° |
| C | C1 | C5 | 122.0° | 120.9° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C5 | C4 | 118.6° | 119.0° |
| C1 | C5 | N1 | 119.7° | 120.5° |
| C4 | C5 | N1 | 121.6° | 120.5° |
| C5 | C4 | H2 | 118.3° | 119.7° |
| C5 | N1 | C6 | 122.9° | 120.0° |
| C5 | N1 | H1 | 118.5° | 120.0° |
| N1 | C6 | C7 | 114.9° | 120.0° |
| N1 | C6 | O | 123.3° | 120.0° |
| C6 | N1 | H1 | 118.6° | 120.0° |
| C7 | C6 | O | 121.8° | 120.0° |
| C6 | C7 | C8 | 111.8° | 109.5° |
| C6 | C7 | H3 | 108.9° | 109.4° |
| C6 | C7 | H4 | 108.9° | 109.5° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C7 | C8 | C16 | 120.4° | 120.0° |
| C8 | C7 | H3 | 108.9° | 109.5° |
| C8 | C7 | H4 | 108.9° | 109.5° |
| C9 | C8 | C16 | 119.3° | 120.1° |
| C8 | C9 | C10 | 119.6° | 120.1° |
| C8 | C9 | H10 | 120.2° | 120.0° |
| C8 | C16 | C12 | 119.9° | 120.0° |
| C8 | C16 | H11 | 120.1° | 120.0° |
| C9 | C10 | CL | 119.0° | 120.0° |
| C9 | C10 | C11 | 122.0° | 120.0° |
| C10 | C9 | H10 | 120.2° | 119.9° |
| C16 | C12 | C11 | 121.2° | 119.9° |
| C16 | C12 | O1 | 117.7° | 120.1° |
| C12 | C16 | H11 | 120.1° | 120.0° |
| CL | C10 | C11 | 119.0° | 120.0° |
| C10 | C11 | C12 | 118.0° | 119.9° |
| C10 | C11 | H9 | 121.0° | 120.0° |
| C11 | C12 | O1 | 121.1° | 120.0° |
| C12 | C11 | H9 | 121.0° | 120.0° |
| C12 | O1 | C13 | 117.1° | 117.0° |
| O1 | C13 | C14 | 107.4° | 113.0° |
| O1 | C13 | N2 | 112.8° | 113.1° |
| O1 | C13 | H5 | 115.9° | 112.4° |
| C13 | C14 | C15 | 84.9° | 82.4° |
| C14 | C13 | N2 | 87.4° | 90.6° |
| C14 | C13 | H5 | 114.3° | 113.0° |
| C13 | C14 | H6 | 115.2° | 114.4° |
| C13 | C14 | H7 | 115.2° | 114.4° |
| C14 | C15 | N2 | 92.6° | 96.3° |
| C14 | C15 | O2 | 135.6° | 131.9° |
| C15 | C14 | H6 | 115.2° | 114.4° |
| C15 | C14 | H7 | 115.2° | 114.4° |
| C13 | N2 | C15 | 93.9° | 90.7° |
| N2 | C13 | H5 | 115.4° | 113.1° |
| C13 | N2 | H8 | 133.0° | 134.6° |
| N2 | C15 | O2 | 131.7° | 131.8° |
| C15 | N2 | H8 | 133.1° | 134.7° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 113.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | N | H15 | 180.0° | 179.2° |
| C3 | C2 | C1 | H16 | 180.0° | 179.2° |
| C2 | C3 | N | C4 | 0.7° | 0.5° |
| C3 | C2 | C1 | C | 179.9° | 179.5° |
| C3 | C2 | C1 | C5 | 0.0° | 0.5° |
| N | C3 | C2 | C1 | 0.4° | 0.8° |
| C3 | N | C4 | C5 | 0.5° | 0.0° |
| C3 | N | C4 | H2 | 179.6° | 179.8° |
| N | C3 | C2 | H16 | 179.6° | 180.0° |
| C2 | C1 | C | C5 | 180.0° | 180.0° |
| C2 | C1 | C5 | C4 | 0.2° | 0.0° |
| C2 | C1 | C5 | N1 | 176.3° | 180.0° |
| C2 | C1 | C | H12 | 90.0° | 90.1° |
| C2 | C1 | C | H13 | 150.0° | 30.0° |
| C2 | C1 | C | H14 | 30.0° | 150.0° |
| C1 | C2 | C3 | H15 | 179.6° | 179.9° |
| N | C4 | C5 | C1 | 0.0° | 0.2° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | N1 | 176.5° | 179.7° |
| C4 | N | C3 | H15 | 179.3° | 179.8° |
| C | C1 | C5 | C4 | 179.8° | 180.0° |
| C | C1 | C5 | N1 | 3.7° | 0.0° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H14 | 120.0° | 119.9° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C | C1 | C2 | H16 | 0.1° | 0.3° |
| C1 | C5 | C4 | N1 | 176.4° | 180.0° |
| C1 | C5 | N1 | C6 | 92.1° | 155.2° |
| C1 | C5 | N1 | H1 | 87.9° | 25.0° |
| C1 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C1 | C | H12 | 90.0° | 90.0° |
| C5 | C1 | C | H13 | 30.0° | 150.0° |
| C5 | C1 | C | H14 | 150.0° | 29.9° |
| C5 | C1 | C2 | H16 | 180.0° | 179.7° |
| C4 | C5 | N1 | C6 | 84.3° | 24.8° |
| C4 | C5 | N1 | H1 | 95.7° | 154.9° |
| C5 | N1 | C6 | H1 | 180.0° | 179.8° |
| C5 | N1 | C6 | C7 | 179.3° | 174.4° |
| C5 | N1 | C6 | O | 1.6° | 5.7° |
| N1 | C5 | C4 | H2 | 3.6° | 0.0° |
| N1 | C6 | C7 | O | 179.1° | 180.0° |
| N1 | C6 | C7 | C8 | 155.2° | 180.0° |
| N1 | C6 | C7 | H3 | 84.4° | 60.0° |
| N1 | C6 | C7 | H4 | 34.9° | 59.9° |
| C6 | C7 | C8 | H3 | 120.3° | 119.9° |
| C6 | C7 | C8 | H4 | 120.3° | 120.1° |
| C6 | C7 | C8 | C9 | 106.6° | 90.0° |
| C6 | C7 | C8 | C16 | 72.2° | 90.3° |
| C7 | C6 | N1 | H1 | 0.6° | 5.4° |
| C6 | C7 | H3 | H4 | 118.9° | 120.0° |
| O | C6 | C7 | C8 | 25.7° | 0.0° |
| O | C6 | N1 | H1 | 178.4° | 174.6° |
| O | C6 | C7 | H3 | 94.7° | 120.0° |
| O | C6 | C7 | H4 | 146.0° | 120.0° |
| C7 | C8 | C9 | C16 | 178.8° | 179.7° |
| C7 | C8 | C9 | C10 | 178.8° | 180.0° |
| C7 | C8 | C16 | C12 | 178.0° | 180.0° |
| C8 | C7 | H3 | H4 | 119.0° | 120.0° |
| C7 | C8 | C9 | H10 | 1.3° | 0.0° |
| C7 | C8 | C16 | H11 | 2.0° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C16 | C12 | 0.7° | 0.3° |
| C8 | C9 | C10 | CL | 178.4° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C9 | C8 | C7 | H3 | 133.1° | 29.9° |
| C9 | C8 | C7 | H4 | 13.8° | 150.0° |
| C9 | C8 | C16 | H11 | 179.3° | 179.7° |
| C16 | C8 | C9 | C10 | 0.0° | 0.3° |
| C8 | C16 | C12 | H11 | 180.0° | 180.0° |
| C8 | C16 | C12 | C11 | 1.0° | 0.0° |
| C8 | C16 | C12 | O1 | 179.9° | 179.8° |
| C16 | C8 | C7 | H3 | 48.2° | 149.8° |
| C16 | C8 | C7 | H4 | 167.5° | 29.7° |
| C16 | C8 | C9 | H10 | 180.0° | 179.7° |
| C9 | C10 | CL | C11 | 178.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | H9 | 179.8° | 180.0° |
| C16 | C12 | C11 | C10 | 0.5° | 0.3° |
| C16 | C12 | C11 | O1 | 178.8° | 179.8° |
| C16 | C12 | O1 | C13 | 129.0° | 179.7° |
| C16 | C12 | C11 | H9 | 179.4° | 180.0° |
| CL | C10 | C11 | C12 | 178.1° | 179.8° |
| CL | C10 | C11 | H9 | 1.9° | 0.1° |
| CL | C10 | C9 | H10 | 1.6° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.7° |
| C10 | C11 | C12 | O1 | 179.3° | 180.0° |
| C11 | C10 | C9 | H10 | 179.5° | 180.0° |
| C11 | C12 | O1 | C13 | 52.2° | 0.1° |
| C11 | C12 | C16 | H11 | 179.0° | 180.0° |
| C12 | O1 | C13 | C14 | 87.5° | 169.4° |
| C12 | O1 | C13 | N2 | 177.9° | 89.5° |
| C12 | O1 | C13 | H5 | 41.8° | 40.1° |
| O1 | C12 | C11 | H9 | 0.6° | 0.2° |
| O1 | C12 | C16 | H11 | 0.2° | 0.2° |
| O1 | C13 | C14 | N2 | 113.1° | 115.5° |
| O1 | C13 | C14 | H5 | 130.2° | 129.1° |
| O1 | C13 | C14 | C15 | 120.4° | 115.5° |
| O1 | C13 | N2 | H5 | 136.4° | 129.2° |
| O1 | C13 | N2 | C15 | 116.2° | 115.4° |
| O1 | C13 | C14 | H6 | 124.0° | 131.1° |
| O1 | C13 | C14 | H7 | 4.9° | 2.1° |
| O1 | C13 | N2 | H8 | 63.9° | 64.6° |
| C13 | C14 | C15 | H6 | 115.5° | 113.4° |
| C13 | C14 | C15 | H7 | 115.5° | 113.4° |
| C14 | C13 | N2 | H5 | 115.8° | 115.4° |
| C13 | C14 | C15 | N2 | 8.1° | 0.0° |
| C13 | C14 | C15 | O2 | 172.4° | 180.0° |
| C13 | C14 | H6 | H7 | 131.7° | 133.7° |
| C14 | C13 | N2 | H8 | 171.7° | 180.0° |
| C14 | C15 | N2 | O2 | 179.6° | 180.0° |
| C15 | C14 | C13 | H5 | 109.4° | 115.5° |
| C15 | C14 | H6 | H7 | 131.8° | 133.6° |
| C14 | C15 | N2 | H8 | 171.6° | 180.0° |
| C13 | N2 | C15 | H8 | 180.0° | 180.0° |
| C13 | N2 | C15 | O2 | 172.0° | 180.0° |
| N2 | C13 | C14 | H6 | 122.9° | 113.4° |
| N2 | C13 | C14 | H7 | 108.2° | 113.4° |
| C15 | N2 | C13 | H5 | 107.5° | 115.4° |
| N2 | C15 | C14 | H6 | 123.6° | 113.4° |
| N2 | C15 | C14 | H7 | 107.4° | 113.4° |
| O2 | C15 | C14 | H6 | 56.9° | 66.6° |
| O2 | C15 | C14 | H7 | 72.1° | 66.5° |
| O2 | C15 | N2 | H8 | 8.0° | 0.0° |
| H5 | C13 | C14 | H6 | 6.2° | 2.1° |
| H5 | C13 | C14 | H7 | 135.1° | 131.1° |
| H5 | C13 | N2 | H8 | 72.5° | 64.6° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
| H15 | C3 | C2 | H16 | 0.4° | 0.8° |
