QCL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.33Å | |
| C2 | C7 | doub | 1.42Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.37Å | Aromatic |
| C6 | C8 | sing | 1.41Å | 1.38Å | Aromatic |
| C7 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
| CZ2 | CE2 | sing | 1.53Å | 1.56Å | |
| OB | C8 | sing | 1.36Å | 1.36Å | |
| OB | CG | sing | 1.43Å | 1.43Å | |
| N11 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C | sing | 1.48Å | 1.41Å | |
| CD | CG | sing | 1.53Å | 1.52Å | |
| CD | CE2 | sing | 1.53Å | 1.57Å | |
| CD | CE1 | sing | 1.53Å | 1.56Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| CE1 | CZ1 | sing | 1.53Å | 1.54Å | |
| CZ1 | H1 | sing | 1.09Å | 1.10Å | |
| CZ1 | H2 | sing | 1.09Å | 1.10Å | |
| CZ1 | H3 | sing | 1.09Å | 1.10Å | |
| CE1 | H4 | sing | 1.09Å | 1.10Å | |
| CE1 | H5 | sing | 1.09Å | 1.10Å | |
| CD | H6 | sing | 1.09Å | 1.10Å | |
| CE2 | H7 | sing | 1.09Å | 1.10Å | |
| CE2 | H8 | sing | 1.09Å | 1.10Å | |
| CZ2 | H9 | sing | 1.09Å | 1.10Å | |
| CZ2 | H10 | sing | 1.09Å | 1.10Å | |
| CZ2 | H11 | sing | 1.09Å | 1.10Å | |
| CG | H12 | sing | 1.09Å | 1.10Å | |
| CG | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| N | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.6° | 121.0° |
| C4 | C3 | C2 | 118.6° | 120.8° |
| C3 | C4 | H17 | 120.2° | 119.5° |
| C4 | C3 | H18 | 120.7° | 119.5° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H16 | 119.3° | 120.0° |
| C5 | C4 | H17 | 120.2° | 119.5° |
| C3 | C2 | N | 128.5° | 120.2° |
| C3 | C2 | C7 | 121.2° | 119.5° |
| C2 | C3 | H18 | 120.7° | 119.6° |
| C5 | C6 | C7 | 119.3° | 119.8° |
| C5 | C6 | C8 | 123.7° | 121.2° |
| C6 | C5 | H16 | 119.4° | 120.0° |
| N | C2 | C7 | 110.3° | 120.3° |
| C2 | N | H19 | 109.5° | 120.0° |
| C2 | N | H20 | 109.5° | 119.9° |
| C2 | C7 | C6 | 120.1° | 118.9° |
| C2 | C7 | N11 | 119.5° | 120.9° |
| C7 | C6 | C8 | 117.1° | 119.0° |
| C6 | C7 | N11 | 120.4° | 120.2° |
| C6 | C8 | OB | 113.8° | 120.9° |
| C6 | C8 | C9 | 121.0° | 118.1° |
| C7 | N11 | C10 | 125.1° | 121.6° |
| CZ2 | CE2 | CD | 111.3° | 109.5° |
| CZ2 | CE2 | H7 | 109.0° | 109.5° |
| CZ2 | CE2 | H8 | 109.0° | 109.5° |
| CE2 | CZ2 | H9 | 109.5° | 109.5° |
| CE2 | CZ2 | H10 | 109.4° | 109.5° |
| CE2 | CZ2 | H11 | 109.4° | 109.5° |
| C8 | OB | CG | 116.9° | 117.0° |
| OB | C8 | C9 | 125.2° | 121.0° |
| OB | CG | CD | 110.5° | 109.5° |
| OB | CG | H12 | 109.2° | 109.4° |
| OB | CG | H13 | 109.2° | 109.5° |
| N11 | C10 | C9 | 116.5° | 121.5° |
| N11 | C10 | C | 120.9° | 119.3° |
| C8 | C9 | C10 | 120.0° | 119.6° |
| C8 | C9 | H14 | 120.0° | 120.2° |
| C9 | C10 | C | 122.7° | 119.2° |
| C10 | C9 | H14 | 120.0° | 120.2° |
| C10 | C | O | 119.5° | 119.9° |
| C10 | C | H15 | 120.2° | 120.0° |
| CG | CD | CE2 | 109.8° | 109.5° |
| CG | CD | CE1 | 108.2° | 109.4° |
| CG | CD | H6 | 108.4° | 109.5° |
| CD | CG | H12 | 109.2° | 109.5° |
| CD | CG | H13 | 109.2° | 109.5° |
| CE2 | CD | CE1 | 114.4° | 109.5° |
| CE2 | CD | H6 | 107.9° | 109.5° |
| CD | CE2 | H7 | 109.0° | 109.5° |
| CD | CE2 | H8 | 109.0° | 109.5° |
| CD | CE1 | CZ1 | 114.3° | 109.5° |
| CD | CE1 | H4 | 108.2° | 109.4° |
| CD | CE1 | H5 | 108.3° | 109.5° |
| CE1 | CD | H6 | 108.0° | 109.5° |
| O | C | H15 | 120.3° | 120.0° |
| CE1 | CZ1 | H1 | 109.5° | 109.5° |
| CE1 | CZ1 | H2 | 109.4° | 109.4° |
| CE1 | CZ1 | H3 | 109.5° | 109.5° |
| CZ1 | CE1 | H4 | 108.2° | 109.5° |
| CZ1 | CE1 | H5 | 108.2° | 109.5° |
| H1 | CZ1 | H2 | 109.5° | 109.4° |
| H1 | CZ1 | H3 | 109.4° | 109.5° |
| H2 | CZ1 | H3 | 109.5° | 109.4° |
| H4 | CE1 | H5 | 109.5° | 109.5° |
| H7 | CE2 | H8 | 109.4° | 109.4° |
| H9 | CZ2 | H10 | 109.5° | 109.4° |
| H9 | CZ2 | H11 | 109.5° | 109.5° |
| H10 | CZ2 | H11 | 109.5° | 109.5° |
| H12 | CG | H13 | 109.5° | 109.5° |
| H19 | N | H20 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H17 | 180.0° | 179.7° |
| C4 | C3 | C2 | H18 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | N | 177.6° | 179.9° |
| C4 | C3 | C2 | C7 | 1.1° | 0.5° |
| C3 | C4 | C5 | H16 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.3° |
| C4 | C5 | C6 | H16 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | C8 | 179.8° | 179.6° |
| C5 | C4 | C3 | H18 | 179.7° | 180.0° |
| C3 | C2 | N | C7 | 176.7° | 179.6° |
| C3 | C2 | C7 | C6 | 1.5° | 0.4° |
| C3 | C2 | C7 | N11 | 178.9° | 179.8° |
| C2 | C3 | C4 | H17 | 179.6° | 180.0° |
| C3 | C2 | N | H19 | 180.0° | 0.1° |
| C3 | C2 | N | H20 | 60.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.0° | 0.2° |
| C5 | C6 | C7 | C8 | 179.7° | 179.6° |
| C5 | C6 | C7 | N11 | 179.4° | 180.0° |
| C5 | C6 | C8 | OB | 0.8° | 0.2° |
| C5 | C6 | C8 | C9 | 179.3° | 180.0° |
| C6 | C5 | C4 | H17 | 179.9° | 179.8° |
| N | C2 | C7 | C6 | 178.5° | 180.0° |
| N | C2 | C7 | N11 | 1.9° | 0.2° |
| N | C2 | C3 | H18 | 2.5° | 0.2° |
| C2 | N | H19 | H20 | 120.0° | 179.9° |
| C2 | C7 | C6 | N11 | 179.6° | 179.8° |
| C2 | C7 | C6 | C8 | 179.4° | 179.8° |
| C2 | C7 | N11 | C10 | 179.4° | 180.0° |
| C7 | C2 | C3 | H18 | 178.9° | 179.8° |
| C7 | C2 | N | H19 | 3.2° | 179.6° |
| C7 | C2 | N | H20 | 116.7° | 0.4° |
| C7 | C6 | C8 | OB | 178.8° | 179.8° |
| C6 | C7 | N11 | C10 | 0.2° | 0.2° |
| C7 | C6 | C8 | C9 | 0.4° | 0.5° |
| C7 | C6 | C5 | H16 | 179.8° | 180.0° |
| C8 | C6 | C7 | N11 | 0.2° | 0.4° |
| C6 | C8 | OB | C9 | 178.4° | 179.8° |
| C6 | C8 | OB | CG | 156.8° | 179.7° |
| C6 | C8 | C9 | C10 | 0.5° | 0.3° |
| C6 | C8 | C9 | H14 | 179.5° | 179.8° |
| C8 | C6 | C5 | H16 | 0.2° | 0.5° |
| C7 | N11 | C10 | C9 | 0.4° | 0.0° |
| C7 | N11 | C10 | C | 179.2° | 180.0° |
| CZ2 | CE2 | CD | CG | 93.1° | 65.5° |
| CZ2 | CE2 | CD | H7 | 120.3° | 120.1° |
| CZ2 | CE2 | CD | H8 | 120.3° | 120.0° |
| CZ2 | CE2 | CD | CE1 | 145.1° | 174.5° |
| CZ2 | CE2 | CD | H6 | 24.9° | 54.5° |
| CZ2 | CE2 | H7 | H8 | 119.2° | 120.0° |
| CE2 | CZ2 | H9 | H10 | 120.0° | 120.0° |
| CE2 | CZ2 | H9 | H11 | 120.0° | 120.0° |
| CE2 | CZ2 | H10 | H11 | 120.0° | 120.0° |
| OB | C8 | C9 | C10 | 178.8° | 180.0° |
| C8 | OB | CG | CD | 168.4° | 180.0° |
| C8 | OB | CG | H12 | 71.4° | 60.0° |
| C8 | OB | CG | H13 | 48.3° | 60.0° |
| OB | C8 | C9 | H14 | 1.2° | 0.1° |
| CG | OB | C8 | C9 | 24.9° | 0.0° |
| OB | CG | CD | H12 | 120.2° | 119.9° |
| OB | CG | CD | H13 | 120.1° | 120.0° |
| OB | CG | CD | CE2 | 57.5° | 175.0° |
| OB | CG | CD | CE1 | 177.0° | 65.0° |
| OB | CG | CD | H6 | 60.1° | 55.0° |
| OB | CG | H12 | H13 | 119.5° | 120.0° |
| N11 | C10 | C9 | C8 | 0.5° | 0.0° |
| N11 | C10 | C9 | C | 179.5° | 179.9° |
| N11 | C10 | C | O | 154.2° | 0.1° |
| N11 | C10 | C9 | H14 | 179.5° | 180.0° |
| N11 | C10 | C | H15 | 25.8° | 180.0° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | C | 179.1° | 180.0° |
| C9 | C10 | C | O | 26.3° | 180.0° |
| C9 | C10 | C | H15 | 153.7° | 0.0° |
| C10 | C | O | H15 | 180.0° | 180.0° |
| C | C10 | C9 | H14 | 1.0° | 0.1° |
| CG | CD | CE2 | CE1 | 121.8° | 120.0° |
| CG | CD | CE2 | H6 | 118.0° | 120.0° |
| CG | CD | CE1 | H6 | 117.2° | 120.0° |
| CG | CD | CE1 | CZ1 | 72.9° | 174.1° |
| CG | CD | CE1 | H4 | 166.4° | 65.9° |
| CG | CD | CE1 | H5 | 47.8° | 54.1° |
| CG | CD | CE2 | H7 | 27.2° | 174.4° |
| CG | CD | CE2 | H8 | 146.6° | 54.5° |
| CD | CG | H12 | H13 | 119.5° | 120.1° |
| CE2 | CD | CE1 | H6 | 120.1° | 120.0° |
| CE2 | CD | CE1 | CZ1 | 49.8° | 65.9° |
| CE2 | CD | CE1 | H4 | 70.9° | 54.1° |
| CE2 | CD | CE1 | H5 | 170.5° | 174.1° |
| CD | CE2 | H7 | H8 | 119.2° | 120.0° |
| CD | CE2 | CZ2 | H9 | 180.0° | 54.2° |
| CD | CE2 | CZ2 | H10 | 60.0° | 174.2° |
| CD | CE2 | CZ2 | H11 | 60.0° | 65.8° |
| CE2 | CD | CG | H12 | 177.7° | 55.0° |
| CE2 | CD | CG | H13 | 62.6° | 65.0° |
| CD | CE1 | CZ1 | H4 | 120.7° | 120.0° |
| CD | CE1 | CZ1 | H5 | 120.7° | 120.0° |
| CD | CE1 | CZ1 | H1 | 180.0° | 174.2° |
| CD | CE1 | CZ1 | H2 | 60.0° | 65.9° |
| CD | CE1 | CZ1 | H3 | 60.0° | 54.1° |
| CD | CE1 | H4 | H5 | 117.8° | 120.0° |
| CE1 | CD | CE2 | H7 | 94.7° | 54.4° |
| CE1 | CD | CE2 | H8 | 24.8° | 65.5° |
| CE1 | CD | CG | H12 | 56.9° | 175.1° |
| CE1 | CD | CG | H13 | 62.8° | 55.0° |
| CE1 | CZ1 | H1 | H2 | 120.0° | 119.9° |
| CE1 | CZ1 | H1 | H3 | 120.0° | 120.1° |
| CE1 | CZ1 | H2 | H3 | 120.0° | 120.1° |
| CZ1 | CE1 | H4 | H5 | 117.8° | 120.0° |
| CZ1 | CE1 | CD | H6 | 170.0° | 54.1° |
| H1 | CZ1 | H2 | H3 | 120.0° | 120.0° |
| H1 | CZ1 | CE1 | H4 | 59.3° | 65.8° |
| H1 | CZ1 | CE1 | H5 | 59.3° | 54.2° |
| H2 | CZ1 | CE1 | H4 | 179.3° | 54.1° |
| H2 | CZ1 | CE1 | H5 | 60.7° | 174.2° |
| H3 | CZ1 | CE1 | H4 | 60.7° | 174.1° |
| H3 | CZ1 | CE1 | H5 | 179.3° | 65.8° |
| H4 | CE1 | CD | H6 | 49.3° | 174.1° |
| H5 | CE1 | CD | H6 | 69.3° | 65.9° |
| H6 | CD | CE2 | H7 | 145.1° | 65.6° |
| H6 | CD | CE2 | H8 | 95.4° | 174.5° |
| H6 | CD | CG | H12 | 60.0° | 65.0° |
| H6 | CD | CG | H13 | 179.7° | 175.0° |
| H7 | CE2 | CZ2 | H9 | 59.7° | 65.8° |
| H7 | CE2 | CZ2 | H10 | 60.3° | 54.2° |
| H7 | CE2 | CZ2 | H11 | 179.7° | 174.2° |
| H8 | CE2 | CZ2 | H9 | 59.7° | 174.2° |
| H8 | CE2 | CZ2 | H10 | 179.7° | 65.8° |
| H8 | CE2 | CZ2 | H11 | 60.3° | 54.2° |
| H9 | CZ2 | H10 | H11 | 120.0° | 120.0° |
| H16 | C5 | C4 | H17 | 0.1° | 0.3° |
| H17 | C4 | C3 | H18 | 0.3° | 0.3° |
