4QZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C14 | sing | 1.74Å | 1.67Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | N5 | sing | 1.40Å | 1.40Å | |
| N5 | C9 | sing | 1.38Å | 1.38Å | |
| C9 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| C9 | N1 | sing | 1.36Å | 1.43Å | Aromatic |
| N2 | C10 | sing | 1.34Å | 1.43Å | Aromatic |
| O | C8 | doub | 1.21Å | 1.25Å | |
| N1 | C8 | sing | 1.35Å | 1.46Å | |
| N1 | N3 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | N | sing | 1.35Å | 1.40Å | |
| C10 | N4 | sing | 1.39Å | 1.32Å | |
| C10 | N3 | doub | 1.31Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C7 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C14 | C15 | 117.5° | 119.9° |
| CL | C14 | C13 | 117.3° | 119.9° |
| C15 | C14 | C13 | 125.2° | 120.1° |
| C14 | C15 | C16 | 116.8° | 120.1° |
| C14 | C15 | H6 | 121.6° | 120.0° |
| C14 | C13 | C12 | 118.4° | 120.0° |
| C14 | C13 | H5 | 120.8° | 120.0° |
| C15 | C16 | C11 | 119.6° | 119.9° |
| C16 | C15 | H6 | 121.6° | 120.0° |
| C15 | C16 | H7 | 120.2° | 120.0° |
| C13 | C12 | C11 | 118.5° | 119.9° |
| C13 | C12 | H4 | 120.8° | 120.0° |
| C12 | C13 | H5 | 120.8° | 120.0° |
| C16 | C11 | C12 | 121.5° | 119.9° |
| C16 | C11 | N5 | 113.4° | 120.0° |
| C11 | C16 | H7 | 120.2° | 120.1° |
| C12 | C11 | N5 | 125.1° | 120.1° |
| C11 | C12 | H4 | 120.8° | 120.1° |
| C11 | N5 | C9 | 130.2° | 120.0° |
| C11 | N5 | H8 | 114.9° | 120.0° |
| N5 | C9 | N2 | 129.7° | 126.1° |
| N5 | C9 | N1 | 120.2° | 126.1° |
| C9 | N5 | H8 | 114.9° | 120.0° |
| N2 | C9 | N1 | 110.1° | 107.8° |
| C9 | N2 | C10 | 103.6° | 109.8° |
| C9 | N1 | C8 | 127.9° | 126.9° |
| C9 | N1 | N3 | 109.2° | 106.2° |
| N2 | C10 | N4 | 121.3° | 125.4° |
| N2 | C10 | N3 | 114.0° | 109.2° |
| O | C8 | N1 | 118.3° | 120.0° |
| O | C8 | N | 124.6° | 120.0° |
| C8 | N1 | N3 | 122.9° | 126.9° |
| N1 | C8 | N | 117.1° | 120.0° |
| N1 | N3 | C10 | 103.0° | 107.0° |
| C8 | N | C1 | 120.7° | 120.0° |
| C8 | N | H11 | 119.7° | 120.0° |
| N4 | C10 | N3 | 124.6° | 125.4° |
| C10 | N4 | H9 | 109.5° | 120.0° |
| C10 | N4 | H10 | 109.5° | 120.0° |
| N | C1 | C2 | 111.8° | 109.4° |
| N | C1 | C | 109.3° | 109.5° |
| N | C1 | H1 | 108.8° | 109.5° |
| C1 | N | H11 | 119.6° | 120.0° |
| C2 | C1 | C | 110.6° | 109.5° |
| C1 | C2 | C7 | 118.9° | 120.0° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C2 | C1 | H1 | 108.2° | 109.4° |
| C | C1 | H1 | 108.0° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| C1 | C | H14 | 109.4° | 109.5° |
| C2 | C7 | C6 | 119.8° | 120.0° |
| C7 | C2 | C3 | 120.2° | 120.0° |
| C2 | C7 | H3 | 120.1° | 120.0° |
| C7 | C6 | C5 | 119.8° | 120.0° |
| C6 | C7 | H3 | 120.1° | 120.0° |
| C7 | C6 | H15 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H2 | 120.1° | 120.0° |
| C6 | C5 | C4 | 120.7° | 120.0° |
| C5 | C6 | H15 | 120.1° | 120.0° |
| C6 | C5 | H16 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C4 | C3 | H2 | 120.0° | 120.0° |
| C3 | C4 | H17 | 120.2° | 120.0° |
| C4 | C5 | H16 | 119.7° | 120.0° |
| C5 | C4 | H17 | 120.2° | 120.0° |
| H9 | N4 | H10 | 109.4° | 120.0° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C14 | C15 | C13 | 179.8° | 179.8° |
| CL | C14 | C15 | C16 | 179.4° | 179.9° |
| CL | C14 | C13 | C12 | 179.6° | 179.7° |
| CL | C14 | C13 | H5 | 0.4° | 0.3° |
| CL | C14 | C15 | H6 | 0.6° | 0.3° |
| C14 | C15 | C16 | H6 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C15 | C16 | C11 | 1.1° | 0.6° |
| C15 | C14 | C13 | H5 | 179.4° | 180.0° |
| C14 | C15 | C16 | H7 | 178.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | C12 | H4 | 179.2° | 179.9° |
| C13 | C14 | C15 | H6 | 179.6° | 180.0° |
| C15 | C16 | C11 | H7 | 180.0° | 179.4° |
| C15 | C16 | C11 | C12 | 0.9° | 0.6° |
| C15 | C16 | C11 | N5 | 177.9° | 179.7° |
| C13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C13 | C12 | C11 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | N5 | 178.8° | 180.0° |
| C16 | C11 | C12 | N5 | 178.6° | 179.7° |
| C16 | C11 | N5 | C9 | 178.4° | 150.8° |
| C16 | C11 | C12 | H4 | 179.9° | 179.8° |
| C11 | C16 | C15 | H6 | 178.9° | 179.7° |
| C16 | C11 | N5 | H8 | 1.6° | 29.2° |
| C12 | C11 | N5 | C9 | 0.3° | 29.4° |
| C11 | C12 | C13 | H5 | 179.2° | 180.0° |
| C12 | C11 | C16 | H7 | 179.1° | 180.0° |
| C12 | C11 | N5 | H8 | 179.7° | 150.5° |
| C11 | N5 | C9 | H8 | 180.0° | 180.0° |
| C11 | N5 | C9 | N2 | 0.1° | 5.5° |
| C11 | N5 | C9 | N1 | 179.8° | 174.8° |
| N5 | C11 | C12 | H4 | 1.2° | 0.0° |
| N5 | C11 | C16 | H7 | 2.1° | 0.3° |
| N5 | C9 | N2 | N1 | 180.0° | 179.8° |
| N5 | C9 | N2 | C10 | 179.8° | 179.7° |
| N5 | C9 | N1 | C8 | 2.6° | 0.2° |
| N5 | C9 | N1 | N3 | 179.4° | 179.7° |
| N2 | C9 | N1 | C8 | 177.4° | 180.0° |
| N2 | C9 | N1 | N3 | 0.6° | 0.0° |
| C9 | N2 | C10 | N4 | 176.8° | 179.9° |
| C9 | N2 | C10 | N3 | 0.2° | 0.0° |
| N2 | C9 | N5 | H8 | 179.9° | 174.5° |
| N1 | C9 | N2 | C10 | 0.2° | 0.0° |
| C9 | N1 | C8 | O | 13.2° | 0.0° |
| C9 | N1 | C8 | N3 | 177.8° | 180.0° |
| C9 | N1 | C8 | N | 165.3° | 180.0° |
| C9 | N1 | N3 | C10 | 0.7° | 0.0° |
| N1 | C9 | N5 | H8 | 0.1° | 5.2° |
| N2 | C10 | N3 | N1 | 0.6° | 0.0° |
| N2 | C10 | N4 | N3 | 176.7° | 179.9° |
| N2 | C10 | N4 | H9 | 0.0° | 180.0° |
| N2 | C10 | N4 | H10 | 120.0° | 0.0° |
| O | C8 | N1 | N | 178.5° | 180.0° |
| O | C8 | N1 | N3 | 169.0° | 180.0° |
| O | C8 | N | C1 | 2.3° | 0.0° |
| O | C8 | N | H11 | 177.7° | 180.0° |
| C8 | N1 | N3 | C10 | 177.4° | 180.0° |
| N1 | C8 | N | C1 | 179.2° | 180.0° |
| N1 | C8 | N | H11 | 0.8° | 0.1° |
| N3 | N1 | C8 | N | 12.4° | 0.0° |
| N1 | N3 | C10 | N4 | 176.4° | 179.9° |
| C8 | N | C1 | H11 | 180.0° | 179.9° |
| C8 | N | C1 | C2 | 125.7° | 155.0° |
| C8 | N | C1 | C | 111.6° | 85.0° |
| C8 | N | C1 | H1 | 6.2° | 35.1° |
| C10 | N4 | H9 | H10 | 120.0° | 180.0° |
| N3 | C10 | N4 | H9 | 176.8° | 0.1° |
| N3 | C10 | N4 | H10 | 63.3° | 179.9° |
| N | C1 | C2 | C | 122.1° | 120.0° |
| N | C1 | C2 | H1 | 119.8° | 119.9° |
| N | C1 | C | H1 | 118.2° | 120.1° |
| N | C1 | C2 | C7 | 128.8° | 40.4° |
| N | C1 | C2 | C3 | 52.6° | 140.0° |
| N | C1 | C | H12 | 180.0° | 60.0° |
| N | C1 | C | H13 | 60.0° | 60.0° |
| N | C1 | C | H14 | 60.0° | 180.0° |
| C2 | C1 | C | H1 | 118.2° | 120.0° |
| C1 | C2 | C7 | C3 | 178.6° | 179.6° |
| C1 | C2 | C7 | C6 | 177.9° | 180.0° |
| C1 | C2 | C3 | C4 | 177.9° | 180.0° |
| C1 | C2 | C3 | H2 | 2.1° | 0.1° |
| C1 | C2 | C7 | H3 | 2.1° | 0.1° |
| C2 | C1 | N | H11 | 54.3° | 25.1° |
| C2 | C1 | C | H12 | 56.4° | 180.0° |
| C2 | C1 | C | H13 | 176.5° | 60.0° |
| C2 | C1 | C | H14 | 63.6° | 60.0° |
| C | C1 | C2 | C7 | 109.2° | 79.7° |
| C | C1 | C2 | C3 | 69.5° | 99.9° |
| C | C1 | N | H11 | 68.5° | 94.9° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C2 | C3 | C4 | 0.7° | 0.4° |
| C7 | C2 | C1 | H1 | 9.0° | 160.3° |
| C7 | C2 | C3 | H2 | 179.3° | 179.8° |
| C2 | C7 | C6 | H15 | 179.8° | 179.9° |
| C6 | C7 | C2 | C3 | 0.8° | 0.4° |
| C7 | C6 | C5 | H15 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 0.5° | 0.2° |
| C7 | C6 | C5 | H16 | 179.5° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 172.4° | 20.1° |
| C3 | C2 | C7 | H3 | 179.2° | 179.7° |
| C2 | C3 | C4 | H17 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C6 | C5 | C4 | H16 | 180.0° | 179.8° |
| C5 | C6 | C7 | H3 | 179.8° | 180.0° |
| C6 | C5 | C4 | H17 | 179.4° | 179.8° |
| C3 | C4 | C5 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | H16 | 179.4° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H15 | 179.5° | 179.6° |
| H1 | C1 | N | H11 | 173.8° | 145.0° |
| H1 | C1 | C | H12 | 61.8° | 60.0° |
| H1 | C1 | C | H13 | 58.3° | 179.9° |
| H1 | C1 | C | H14 | 178.2° | 60.0° |
| H2 | C3 | C4 | H17 | 0.0° | 0.1° |
| H3 | C7 | C6 | H15 | 0.2° | 0.2° |
| H4 | C12 | C13 | H5 | 0.8° | 0.1° |
| H6 | C15 | C16 | H7 | 1.1° | 0.3° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C6 | C5 | H16 | 0.5° | 0.1° |
| H16 | C5 | C4 | H17 | 0.6° | 0.0° |
