QE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.40Å | |
| N | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | O | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.37Å | Aromatic |
| N2 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.5° | 119.5° |
| C10 | C11 | C12 | 120.6° | 121.1° |
| C11 | C10 | H5 | 119.7° | 120.3° |
| C10 | C11 | H12 | 119.7° | 119.4° |
| C10 | C9 | C8 | 123.4° | 122.0° |
| C10 | C9 | C14 | 119.0° | 119.3° |
| C9 | C10 | H5 | 119.8° | 120.3° |
| C11 | C12 | C13 | 120.6° | 121.0° |
| C11 | C12 | H11 | 119.7° | 119.5° |
| C12 | C11 | H12 | 119.7° | 119.5° |
| C9 | C8 | N1 | 124.3° | 120.2° |
| C8 | C9 | C14 | 117.6° | 118.7° |
| C9 | C8 | H4 | 117.9° | 119.8° |
| C8 | N1 | C7 | 117.5° | 122.9° |
| N1 | C8 | H4 | 117.9° | 120.0° |
| C9 | C14 | C13 | 118.2° | 119.6° |
| C9 | C14 | C6 | 118.0° | 118.2° |
| C12 | C13 | C14 | 121.0° | 119.5° |
| C12 | C13 | H6 | 119.5° | 120.2° |
| C13 | C12 | H11 | 119.7° | 119.5° |
| N1 | C7 | C6 | 124.7° | 121.6° |
| N1 | C7 | H3 | 117.6° | 119.2° |
| C13 | C14 | C6 | 123.8° | 122.2° |
| C14 | C13 | H6 | 119.5° | 120.3° |
| C14 | C6 | C7 | 117.8° | 118.4° |
| C14 | C6 | N | 117.5° | 120.8° |
| C7 | C6 | N | 124.0° | 120.8° |
| C6 | C7 | H3 | 117.7° | 119.2° |
| C6 | N | C5 | 127.3° | 120.0° |
| C6 | N | H10 | 116.3° | 120.0° |
| N | C5 | C4 | 114.1° | 120.0° |
| N | C5 | O | 124.0° | 120.0° |
| C5 | N | H10 | 116.3° | 120.0° |
| C4 | C5 | O | 121.9° | 120.0° |
| C5 | C4 | C3 | 111.2° | 109.5° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.5° |
| C4 | C3 | C2 | 121.2° | 119.6° |
| C4 | C3 | N2 | 116.2° | 119.6° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.4° |
| C3 | C2 | C1 | 118.6° | 119.2° |
| C2 | C3 | N2 | 122.7° | 120.7° |
| C3 | C2 | H8 | 120.7° | 120.4° |
| C2 | C1 | C | 118.9° | 118.4° |
| C1 | C2 | H8 | 120.7° | 120.4° |
| C2 | C1 | H9 | 120.5° | 120.8° |
| C3 | N2 | C15 | 118.1° | 121.8° |
| C1 | C | C15 | 119.7° | 119.1° |
| C1 | C | CL | 119.4° | 120.4° |
| C | C1 | H9 | 120.6° | 120.8° |
| N2 | C15 | C | 122.1° | 120.7° |
| N2 | C15 | H7 | 119.0° | 119.7° |
| C15 | C | CL | 120.8° | 120.4° |
| C | C15 | H7 | 119.0° | 119.6° |
| H1 | C4 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 178.1° | 180.0° |
| C11 | C10 | C9 | C14 | 0.8° | 0.1° |
| C10 | C11 | C12 | C13 | 0.8° | 0.1° |
| C10 | C11 | C12 | H11 | 179.3° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C9 | C8 | C14 | 178.9° | 179.9° |
| C10 | C9 | C8 | N1 | 178.9° | 180.0° |
| C10 | C9 | C14 | C13 | 1.2° | 0.1° |
| C10 | C9 | C14 | C6 | 178.9° | 180.0° |
| C10 | C9 | C8 | H4 | 1.1° | 0.0° |
| C9 | C10 | C11 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C10 | H5 | 179.8° | 180.0° |
| C11 | C12 | C13 | H6 | 179.7° | 180.0° |
| C9 | C8 | N1 | H4 | 180.0° | 180.0° |
| C9 | C8 | N1 | C7 | 1.2° | 0.0° |
| C8 | C9 | C14 | C13 | 177.7° | 180.0° |
| C8 | C9 | C14 | C6 | 2.1° | 0.1° |
| C8 | C9 | C10 | H5 | 1.9° | 0.0° |
| N1 | C8 | C9 | C14 | 0.0° | 0.0° |
| C8 | N1 | C7 | C6 | 0.3° | 0.0° |
| C8 | N1 | C7 | H3 | 179.7° | 180.0° |
| C9 | C14 | C13 | C12 | 0.7° | 0.1° |
| C9 | C14 | C13 | C6 | 179.8° | 179.9° |
| C9 | C14 | C6 | C7 | 3.0° | 0.1° |
| C9 | C14 | C6 | N | 168.3° | 180.0° |
| C14 | C9 | C8 | H4 | 180.0° | 180.0° |
| C14 | C9 | C10 | H5 | 179.2° | 180.0° |
| C9 | C14 | C13 | H6 | 179.3° | 179.9° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C6 | 179.4° | 180.0° |
| C13 | C12 | C11 | H12 | 179.2° | 180.0° |
| N1 | C7 | C6 | C14 | 1.8° | 0.0° |
| N1 | C7 | C6 | H3 | 180.0° | 180.0° |
| N1 | C7 | C6 | N | 168.8° | 180.0° |
| C7 | N1 | C8 | H4 | 178.8° | 180.0° |
| C13 | C14 | C6 | C7 | 176.9° | 180.0° |
| C13 | C14 | C6 | N | 11.9° | 0.1° |
| C14 | C13 | C12 | H11 | 179.7° | 180.0° |
| C14 | C6 | C7 | N | 170.6° | 179.9° |
| C14 | C6 | N | C5 | 86.3° | 145.4° |
| C14 | C6 | C7 | H3 | 178.2° | 179.9° |
| C6 | C14 | C13 | H6 | 0.6° | 0.1° |
| C14 | C6 | N | H10 | 93.7° | 34.7° |
| C7 | C6 | N | C5 | 84.3° | 34.5° |
| C7 | C6 | N | H10 | 95.7° | 145.4° |
| C6 | N | C5 | H10 | 180.0° | 179.9° |
| C6 | N | C5 | C4 | 168.8° | 175.5° |
| C6 | N | C5 | O | 9.4° | 4.4° |
| N | C6 | C7 | H3 | 11.2° | 0.0° |
| N | C5 | C4 | O | 178.3° | 179.9° |
| N | C5 | C4 | C3 | 139.5° | 180.0° |
| N | C5 | C4 | H1 | 100.2° | 59.9° |
| N | C5 | C4 | H2 | 19.3° | 60.1° |
| C5 | C4 | C3 | H1 | 120.3° | 120.1° |
| C5 | C4 | C3 | H2 | 120.3° | 120.0° |
| C5 | C4 | C3 | C2 | 78.5° | 125.0° |
| C5 | C4 | C3 | N2 | 100.3° | 54.9° |
| C5 | C4 | H1 | H2 | 119.2° | 120.0° |
| C4 | C5 | N | H10 | 11.1° | 4.6° |
| O | C5 | C4 | C3 | 42.2° | 0.1° |
| O | C5 | C4 | H1 | 78.1° | 120.0° |
| O | C5 | C4 | H2 | 162.4° | 120.0° |
| O | C5 | N | H10 | 170.6° | 175.5° |
| C4 | C3 | C2 | N2 | 178.7° | 180.0° |
| C4 | C3 | C2 | C1 | 179.5° | 179.8° |
| C4 | C3 | N2 | C15 | 179.5° | 180.0° |
| C3 | C4 | H1 | H2 | 119.2° | 119.9° |
| C4 | C3 | C2 | H8 | 0.5° | 0.1° |
| C3 | C2 | C1 | H8 | 180.0° | 179.7° |
| C3 | C2 | C1 | C | 0.5° | 0.3° |
| C2 | C3 | N2 | C15 | 0.7° | 0.0° |
| C2 | C3 | C4 | H1 | 161.2° | 5.0° |
| C2 | C3 | C4 | H2 | 41.8° | 115.0° |
| C3 | C2 | C1 | H9 | 179.4° | 180.0° |
| C1 | C2 | C3 | N2 | 0.8° | 0.3° |
| C2 | C1 | C | H9 | 180.0° | 179.7° |
| C2 | C1 | C | C15 | 1.8° | 0.0° |
| C2 | C1 | C | CL | 174.1° | 180.0° |
| C3 | N2 | C15 | C | 0.6° | 0.3° |
| N2 | C3 | C4 | H1 | 20.0° | 175.0° |
| N2 | C3 | C4 | H2 | 139.4° | 65.0° |
| C3 | N2 | C15 | H7 | 179.4° | 180.0° |
| N2 | C3 | C2 | H8 | 179.2° | 179.9° |
| C1 | C | C15 | N2 | 1.9° | 0.3° |
| C1 | C | C15 | CL | 175.9° | 180.0° |
| C1 | C | C15 | H7 | 178.1° | 180.0° |
| C | C1 | C2 | H8 | 179.5° | 179.9° |
| N2 | C15 | C | H7 | 180.0° | 179.7° |
| N2 | C15 | C | CL | 173.9° | 179.7° |
| C15 | C | C1 | H9 | 178.2° | 179.7° |
| CL | C | C15 | H7 | 6.1° | 0.0° |
| CL | C | C1 | H9 | 5.9° | 0.3° |
| H5 | C10 | C11 | H12 | 0.2° | 0.1° |
| H6 | C13 | C12 | H11 | 0.2° | 0.0° |
| H8 | C2 | C1 | H9 | 0.6° | 0.3° |
| H11 | C12 | C11 | H12 | 0.8° | 0.1° |
