QQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CE1 | CD1 | doub | 1.39Å | 1.39Å | Aromatic |
| CE1 | CZ1 | sing | 1.36Å | 1.39Å | Aromatic |
| CD1 | CG1 | sing | 1.36Å | 1.39Å | Aromatic |
| CZ1 | CE2 | doub | 1.40Å | 1.39Å | Aromatic |
| N | CA | sing | 1.47Å | 1.47Å | |
| CG1 | CB | sing | 1.51Å | 1.51Å | |
| CG1 | CD2 | doub | 1.40Å | 1.48Å | Aromatic |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CE2 | CD2 | sing | 1.42Å | 1.47Å | Aromatic |
| CE2 | CZ2 | sing | 1.41Å | 1.39Å | Aromatic |
| CA | CM | sing | 1.53Å | 1.54Å | |
| CD2 | CG2 | sing | 1.41Å | 1.38Å | Aromatic |
| CM | NM | sing | 1.47Å | 1.46Å | |
| CZ2 | CE3 | doub | 1.36Å | 1.38Å | Aromatic |
| NM | C | sing | 1.35Å | 1.33Å | |
| CG2 | CD3 | doub | 1.36Å | 1.40Å | Aromatic |
| CE3 | CD3 | sing | 1.39Å | 1.39Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| CB | H1 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| NM | H4 | sing | 0.97Å | 1.00Å | |
| CM | H5 | sing | 1.09Å | 1.10Å | |
| CM | H6 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CG2 | H11 | sing | 1.08Å | 1.08Å | |
| CD3 | H12 | sing | 1.08Å | 1.08Å | |
| CE3 | H13 | sing | 1.08Å | 1.08Å | |
| CZ2 | H14 | sing | 1.08Å | 1.08Å | |
| CZ1 | H15 | sing | 1.08Å | 1.08Å | |
| CE1 | H16 | sing | 1.08Å | 1.08Å | |
| CD1 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD1 | CE1 | CZ1 | 121.9° | 121.0° |
| CE1 | CD1 | CG1 | 121.0° | 121.0° |
| CD1 | CE1 | H16 | 119.0° | 119.5° |
| CE1 | CD1 | H17 | 119.5° | 119.5° |
| CE1 | CZ1 | CE2 | 120.9° | 119.6° |
| CE1 | CZ1 | H15 | 119.6° | 120.2° |
| CZ1 | CE1 | H16 | 119.0° | 119.5° |
| CD1 | CG1 | CB | 122.2° | 120.2° |
| CD1 | CG1 | CD2 | 118.9° | 119.6° |
| CG1 | CD1 | H17 | 119.5° | 119.5° |
| CZ1 | CE2 | CD2 | 119.3° | 119.3° |
| CZ1 | CE2 | CZ2 | 121.9° | 121.3° |
| CE2 | CZ1 | H15 | 119.6° | 120.2° |
| N | CA | CB | 109.2° | 109.5° |
| N | CA | CM | 113.0° | 109.5° |
| N | CA | HA | 108.8° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CB | CG1 | CD2 | 118.9° | 120.2° |
| CG1 | CB | CA | 111.7° | 109.5° |
| CG1 | CB | H1 | 108.9° | 109.5° |
| CG1 | CB | H8 | 108.9° | 109.5° |
| CG1 | CD2 | CE2 | 117.9° | 119.4° |
| CG1 | CD2 | CG2 | 122.6° | 121.3° |
| CB | CA | CM | 109.8° | 109.5° |
| CA | CB | H1 | 108.9° | 109.4° |
| CA | CB | H8 | 108.9° | 109.4° |
| CB | CA | HA | 108.0° | 109.4° |
| CD2 | CE2 | CZ2 | 118.7° | 119.3° |
| CE2 | CD2 | CG2 | 119.4° | 119.3° |
| CE2 | CZ2 | CE3 | 120.7° | 119.7° |
| CE2 | CZ2 | H14 | 119.7° | 120.1° |
| CA | CM | NM | 109.6° | 109.4° |
| CA | CM | H5 | 109.4° | 109.4° |
| CA | CM | H6 | 109.4° | 109.5° |
| CM | CA | HA | 107.9° | 109.5° |
| CD2 | CG2 | CD3 | 119.4° | 119.6° |
| CD2 | CG2 | H11 | 120.3° | 120.2° |
| CM | NM | C | 122.9° | 119.9° |
| CM | NM | H4 | 118.5° | 120.1° |
| NM | CM | H5 | 109.4° | 109.5° |
| NM | CM | H6 | 109.5° | 109.5° |
| CZ2 | CE3 | CD3 | 120.3° | 121.0° |
| CZ2 | CE3 | H13 | 119.8° | 119.5° |
| CE3 | CZ2 | H14 | 119.6° | 120.2° |
| NM | C | O | 124.8° | 120.0° |
| NM | C | H3 | 117.6° | 120.0° |
| C | NM | H4 | 118.5° | 120.0° |
| CG2 | CD3 | CE3 | 121.3° | 121.0° |
| CD3 | CG2 | H11 | 120.3° | 120.2° |
| CG2 | CD3 | H12 | 119.4° | 119.5° |
| CE3 | CD3 | H12 | 119.4° | 119.5° |
| CD3 | CE3 | H13 | 119.8° | 119.5° |
| O | C | H3 | 117.6° | 120.0° |
| H1 | CB | H8 | 109.5° | 109.5° |
| H5 | CM | H6 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD1 | CE1 | CZ1 | H16 | 180.0° | 179.4° |
| CE1 | CD1 | CG1 | H17 | 180.0° | 179.4° |
| CD1 | CE1 | CZ1 | CE2 | 2.9° | 0.3° |
| CE1 | CD1 | CG1 | CB | 179.7° | 179.7° |
| CE1 | CD1 | CG1 | CD2 | 1.4° | 0.6° |
| CD1 | CE1 | CZ1 | H15 | 177.1° | 179.7° |
| CZ1 | CE1 | CD1 | CG1 | 0.3° | 0.6° |
| CE1 | CZ1 | CE2 | H15 | 180.0° | 180.0° |
| CE1 | CZ1 | CE2 | CD2 | 3.7° | 0.0° |
| CE1 | CZ1 | CE2 | CZ2 | 179.7° | 180.0° |
| CZ1 | CE1 | CD1 | H17 | 179.8° | 180.0° |
| CD1 | CG1 | CB | CD2 | 178.3° | 179.7° |
| CD1 | CG1 | CB | CA | 92.4° | 95.3° |
| CD1 | CG1 | CD2 | CE2 | 0.5° | 0.3° |
| CD1 | CG1 | CD2 | CG2 | 177.1° | 179.7° |
| CD1 | CG1 | CB | H1 | 147.3° | 144.7° |
| CD1 | CG1 | CB | H8 | 28.0° | 24.7° |
| CG1 | CD1 | CE1 | H16 | 179.7° | 180.0° |
| CZ1 | CE2 | CD2 | CG1 | 2.0° | 0.0° |
| CZ1 | CE2 | CD2 | CZ2 | 176.7° | 180.0° |
| CZ1 | CE2 | CD2 | CG2 | 179.7° | 180.0° |
| CZ1 | CE2 | CZ2 | CE3 | 179.3° | 180.0° |
| CZ1 | CE2 | CZ2 | H14 | 0.7° | 0.0° |
| CE2 | CZ1 | CE1 | H16 | 177.1° | 179.7° |
| N | CA | CB | CG1 | 63.7° | 65.0° |
| N | CA | CB | CM | 124.4° | 120.0° |
| N | CA | CB | HA | 118.2° | 120.0° |
| N | CA | CM | HA | 120.3° | 120.0° |
| N | CA | CM | NM | 53.6° | 55.0° |
| N | CA | CB | H1 | 175.9° | 55.0° |
| N | CA | CB | H8 | 56.6° | 175.0° |
| N | CA | CM | H5 | 173.6° | 65.0° |
| N | CA | CM | H6 | 66.4° | 175.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| CG1 | CB | CA | H1 | 120.3° | 120.0° |
| CG1 | CB | CA | H8 | 120.3° | 120.0° |
| CB | CG1 | CD2 | CE2 | 178.9° | 180.0° |
| CG1 | CB | CA | CM | 171.8° | 175.0° |
| CB | CG1 | CD2 | CG2 | 1.3° | 0.0° |
| CG1 | CB | H1 | H8 | 119.0° | 120.1° |
| CG1 | CB | CA | HA | 54.4° | 55.0° |
| CB | CG1 | CD1 | H17 | 0.3° | 0.3° |
| CD2 | CG1 | CB | CA | 85.9° | 85.0° |
| CG1 | CD2 | CE2 | CG2 | 177.7° | 180.0° |
| CG1 | CD2 | CE2 | CZ2 | 178.7° | 180.0° |
| CG1 | CD2 | CG2 | CD3 | 178.6° | 180.0° |
| CD2 | CG1 | CB | H1 | 34.4° | 34.9° |
| CD2 | CG1 | CB | H8 | 153.7° | 155.0° |
| CG1 | CD2 | CG2 | H11 | 1.4° | 0.0° |
| CD2 | CG1 | CD1 | H17 | 178.6° | 180.0° |
| CB | CA | CM | HA | 117.5° | 120.0° |
| CB | CA | CM | NM | 175.8° | 175.0° |
| CA | CB | H1 | H8 | 119.0° | 119.9° |
| CB | CA | CM | H5 | 64.2° | 55.0° |
| CB | CA | CM | H6 | 55.8° | 65.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 64.0° |
| CD2 | CE2 | CZ2 | CE3 | 2.6° | 0.0° |
| CE2 | CD2 | CG2 | CD3 | 1.1° | 0.0° |
| CE2 | CD2 | CG2 | H11 | 178.9° | 180.0° |
| CD2 | CE2 | CZ2 | H14 | 177.4° | 180.0° |
| CD2 | CE2 | CZ1 | H15 | 176.3° | 180.0° |
| CZ2 | CE2 | CD2 | CG2 | 3.6° | 0.0° |
| CE2 | CZ2 | CE3 | H14 | 180.0° | 180.0° |
| CE2 | CZ2 | CE3 | CD3 | 0.9° | 0.0° |
| CE2 | CZ2 | CE3 | H13 | 179.1° | 180.0° |
| CZ2 | CE2 | CZ1 | H15 | 0.3° | 0.0° |
| CA | CM | NM | H5 | 120.0° | 119.9° |
| CA | CM | NM | H6 | 120.0° | 120.0° |
| CA | CM | NM | C | 83.8° | 180.0° |
| CM | CA | CB | H1 | 51.5° | 65.0° |
| CM | CA | CB | H8 | 67.8° | 55.0° |
| CA | CM | NM | H4 | 96.2° | 0.0° |
| CA | CM | H5 | H6 | 119.9° | 120.0° |
| CM | CA | N | H | 57.5° | 60.0° |
| CM | CA | N | H2 | 62.6° | 176.0° |
| CD2 | CG2 | CD3 | H11 | 180.0° | 179.9° |
| CD2 | CG2 | CD3 | CE3 | 2.5° | 0.0° |
| CD2 | CG2 | CD3 | H12 | 177.5° | 180.0° |
| CM | NM | C | H4 | 180.0° | 180.0° |
| CM | NM | C | O | 0.6° | 0.1° |
| CM | NM | C | H3 | 179.4° | 180.0° |
| NM | CM | H5 | H6 | 120.0° | 120.1° |
| NM | CM | CA | HA | 66.7° | 65.0° |
| CZ2 | CE3 | CD3 | CG2 | 3.5° | 0.0° |
| CZ2 | CE3 | CD3 | H13 | 180.0° | 180.0° |
| CZ2 | CE3 | CD3 | H12 | 176.5° | 179.9° |
| NM | C | O | H3 | 180.0° | 180.0° |
| C | NM | CM | H5 | 36.3° | 60.1° |
| C | NM | CM | H6 | 156.2° | 60.0° |
| CG2 | CD3 | CE3 | H12 | 180.0° | 179.9° |
| CG2 | CD3 | CE3 | H13 | 176.5° | 180.0° |
| CE3 | CD3 | CG2 | H11 | 177.5° | 180.0° |
| CD3 | CE3 | CZ2 | H14 | 179.2° | 180.0° |
| O | C | NM | H4 | 179.4° | 180.0° |
| H1 | CB | CA | HA | 65.9° | 175.0° |
| H8 | CB | CA | HA | 174.8° | 65.0° |
| H3 | C | NM | H4 | 0.6° | 0.0° |
| H4 | NM | CM | H5 | 143.8° | 119.9° |
| H4 | NM | CM | H6 | 23.8° | 120.0° |
| H5 | CM | CA | HA | 53.3° | 175.0° |
| H6 | CM | CA | HA | 173.3° | 55.0° |
| HA | CA | N | H | 62.3° | 180.0° |
| HA | CA | N | H2 | 177.7° | 56.0° |
| H11 | CG2 | CD3 | H12 | 2.5° | 0.1° |
| H12 | CD3 | CE3 | H13 | 3.5° | 0.0° |
| H13 | CE3 | CZ2 | H14 | 0.8° | 0.0° |
| H15 | CZ1 | CE1 | H16 | 2.9° | 0.3° |
| H16 | CE1 | CD1 | H17 | 0.2° | 0.6° |
