A1BNB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C14 | sing | 1.45Å | 1.43Å | |
| O | C | sing | 1.34Å | 1.46Å | |
| C | OXT | doub | 1.21Å | 1.22Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CB | CG | sing | 1.51Å | 1.52Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| CD1 | CG | doub | 1.34Å | 1.39Å | Aromatic |
| CD1 | NE1 | sing | 1.37Å | 1.35Å | Aromatic |
| CG | CD2 | sing | 1.47Å | 1.39Å | Aromatic |
| NE1 | CE2 | sing | 1.38Å | 1.34Å | Aromatic |
| CD2 | CE2 | doub | 1.41Å | 1.39Å | Aromatic |
| CD2 | CE3 | sing | 1.40Å | 1.39Å | Aromatic |
| CE2 | CZ2 | sing | 1.39Å | 1.39Å | Aromatic |
| CE3 | CZ3 | doub | 1.37Å | 1.39Å | Aromatic |
| CZ2 | CH2 | doub | 1.38Å | 1.39Å | Aromatic |
| CZ3 | CH2 | sing | 1.39Å | 1.40Å | Aromatic |
| CZ3 | CM1 | sing | 1.51Å | 1.51Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| NE1 | HE1 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CM1 | H50 | sing | 1.09Å | 1.10Å | |
| CM1 | H51 | sing | 1.09Å | 1.10Å | |
| CM1 | H52 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O | C | 119.7° | 117.0° |
| O | C14 | H17 | 109.5° | 109.5° |
| O | C14 | H18 | 109.5° | 109.5° |
| O | C14 | H19 | 109.4° | 109.5° |
| O | C | OXT | 118.6° | 120.0° |
| O | C | CA | 121.8° | 120.0° |
| OXT | C | CA | 119.6° | 120.0° |
| C | CA | CB | 109.9° | 109.5° |
| C | CA | N | 108.6° | 109.4° |
| C | CA | HA | 106.6° | 109.4° |
| CA | CB | CG | 114.3° | 109.4° |
| CB | CA | N | 117.9° | 109.5° |
| CB | CA | HA | 106.2° | 109.5° |
| CA | CB | HB2 | 108.2° | 109.5° |
| CA | CB | HB3 | 108.3° | 109.4° |
| CB | CG | CD1 | 125.2° | 126.5° |
| CB | CG | CD2 | 129.0° | 126.5° |
| CG | CB | HB2 | 108.3° | 109.5° |
| CG | CB | HB3 | 108.3° | 109.5° |
| N | CA | HA | 107.0° | 109.5° |
| CA | N | H | 109.5° | 111.1° |
| CA | N | H2 | 109.5° | 111.0° |
| CG | CD1 | NE1 | 109.0° | 109.9° |
| CD1 | CG | CD2 | 105.8° | 107.0° |
| CG | CD1 | HD1 | 125.5° | 125.1° |
| CD1 | NE1 | CE2 | 109.2° | 109.9° |
| NE1 | CD1 | HD1 | 125.5° | 125.0° |
| CD1 | NE1 | HE1 | 125.4° | 125.1° |
| CG | CD2 | CE2 | 107.9° | 106.0° |
| CG | CD2 | CE3 | 131.1° | 134.0° |
| NE1 | CE2 | CD2 | 108.1° | 107.2° |
| NE1 | CE2 | CZ2 | 132.3° | 133.5° |
| CE2 | NE1 | HE1 | 125.4° | 125.0° |
| CE2 | CD2 | CE3 | 121.0° | 119.9° |
| CD2 | CE2 | CZ2 | 119.6° | 119.3° |
| CD2 | CE3 | CZ3 | 119.3° | 119.8° |
| CD2 | CE3 | HE3 | 120.3° | 120.1° |
| CE2 | CZ2 | CH2 | 119.9° | 119.8° |
| CE2 | CZ2 | HZ2 | 120.0° | 120.1° |
| CE3 | CZ3 | CH2 | 119.9° | 120.5° |
| CE3 | CZ3 | CM1 | 120.3° | 119.8° |
| CZ3 | CE3 | HE3 | 120.3° | 120.1° |
| CZ2 | CH2 | CZ3 | 120.2° | 120.7° |
| CZ2 | CH2 | HH2 | 119.9° | 119.7° |
| CH2 | CZ2 | HZ2 | 120.0° | 120.1° |
| CH2 | CZ3 | CM1 | 119.8° | 119.7° |
| CZ3 | CH2 | HH2 | 119.9° | 119.6° |
| CZ3 | CM1 | H50 | 109.5° | 109.5° |
| CZ3 | CM1 | H51 | 109.5° | 109.4° |
| CZ3 | CM1 | H52 | 109.5° | 109.4° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.4° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.4° | 109.5° |
| H | N | H2 | 109.4° | 111.0° |
| H50 | CM1 | H51 | 109.4° | 109.5° |
| H50 | CM1 | H52 | 109.5° | 109.5° |
| H51 | CM1 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | O | C | OXT | 47.8° | 0.1° |
| C14 | O | C | CA | 131.5° | 180.0° |
| O | C14 | H17 | H18 | 120.0° | 120.0° |
| O | C14 | H17 | H19 | 120.0° | 120.0° |
| O | C14 | H18 | H19 | 120.0° | 120.0° |
| O | C | OXT | CA | 179.3° | 179.9° |
| O | C | CA | CB | 6.4° | 80.0° |
| O | C | CA | N | 136.7° | 160.1° |
| O | C | CA | HA | 108.3° | 40.1° |
| C | O | C14 | H17 | 180.0° | 60.0° |
| C | O | C14 | H18 | 60.0° | 60.0° |
| C | O | C14 | H19 | 60.0° | 180.0° |
| OXT | C | CA | CB | 174.3° | 100.0° |
| OXT | C | CA | N | 44.0° | 20.0° |
| OXT | C | CA | HA | 71.0° | 140.0° |
| C | CA | CB | N | 125.2° | 119.9° |
| C | CA | CB | HA | 114.9° | 120.0° |
| C | CA | CB | CG | 175.7° | 175.0° |
| C | CA | N | HA | 114.7° | 119.9° |
| C | CA | CB | HB2 | 63.5° | 65.0° |
| C | CA | CB | HB3 | 55.0° | 55.0° |
| C | CA | N | H | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.0° |
| CA | CB | CG | HB2 | 120.7° | 120.0° |
| CA | CB | CG | HB3 | 120.7° | 120.0° |
| CB | CA | N | HA | 119.5° | 120.1° |
| CA | CB | CG | CD1 | 123.9° | 95.0° |
| CA | CB | CG | CD2 | 57.1° | 85.6° |
| CA | CB | HB2 | HB3 | 117.8° | 120.0° |
| CB | CA | N | H | 54.2° | 60.0° |
| CB | CA | N | H2 | 174.2° | 64.1° |
| CG | CB | CA | N | 59.1° | 65.0° |
| CB | CG | CD1 | CD2 | 179.2° | 179.4° |
| CB | CG | CD1 | NE1 | 179.9° | 180.0° |
| CB | CG | CD2 | CE2 | 179.7° | 180.0° |
| CB | CG | CD2 | CE3 | 0.6° | 0.4° |
| CB | CG | CD1 | HD1 | 0.1° | 0.1° |
| CG | CB | CA | HA | 60.8° | 55.1° |
| CG | CB | HB2 | HB3 | 117.8° | 120.1° |
| N | CA | CB | HB2 | 61.6° | 55.0° |
| N | CA | CB | HB3 | 179.8° | 174.9° |
| CA | N | H | H2 | 120.0° | 124.0° |
| CG | CD1 | NE1 | HD1 | 180.0° | 179.9° |
| CG | CD1 | NE1 | CE2 | 0.6° | 0.4° |
| CD1 | CG | CD2 | CE2 | 0.5° | 0.5° |
| CD1 | CG | CD2 | CE3 | 179.7° | 179.8° |
| CD1 | CG | CB | HB2 | 3.3° | 145.0° |
| CD1 | CG | CB | HB3 | 115.3° | 25.0° |
| CG | CD1 | NE1 | HE1 | 179.4° | 180.0° |
| NE1 | CD1 | CG | CD2 | 0.7° | 0.6° |
| CD1 | NE1 | CE2 | HE1 | 180.0° | 179.6° |
| CD1 | NE1 | CE2 | CD2 | 0.2° | 0.1° |
| CD1 | NE1 | CE2 | CZ2 | 179.8° | 179.6° |
| CG | CD2 | CE2 | NE1 | 0.2° | 0.3° |
| CG | CD2 | CE2 | CE3 | 179.8° | 179.7° |
| CG | CD2 | CE2 | CZ2 | 179.8° | 180.0° |
| CG | CD2 | CE3 | CZ3 | 179.7° | 179.9° |
| CD2 | CG | CD1 | HD1 | 179.3° | 179.5° |
| CD2 | CG | CB | HB2 | 177.7° | 34.3° |
| CD2 | CG | CB | HB3 | 63.7° | 154.4° |
| CG | CD2 | CE3 | HE3 | 0.3° | 0.1° |
| NE1 | CE2 | CD2 | CZ2 | 180.0° | 179.8° |
| NE1 | CE2 | CD2 | CE3 | 180.0° | 180.0° |
| NE1 | CE2 | CZ2 | CH2 | 179.9° | 179.7° |
| CE2 | NE1 | CD1 | HD1 | 179.4° | 179.7° |
| NE1 | CE2 | CZ2 | HZ2 | 0.1° | 0.3° |
| CE2 | CD2 | CE3 | CZ3 | 0.0° | 0.2° |
| CD2 | CE2 | CZ2 | CH2 | 0.1° | 0.0° |
| CE2 | CD2 | CE3 | HE3 | 180.0° | 179.7° |
| CD2 | CE2 | NE1 | HE1 | 179.7° | 179.7° |
| CD2 | CE2 | CZ2 | HZ2 | 179.9° | 180.0° |
| CE3 | CD2 | CE2 | CZ2 | 0.0° | 0.2° |
| CD2 | CE3 | CZ3 | HE3 | 180.0° | 180.0° |
| CD2 | CE3 | CZ3 | CH2 | 0.0° | 0.1° |
| CD2 | CE3 | CZ3 | CM1 | 179.8° | 180.0° |
| CE2 | CZ2 | CH2 | HZ2 | 180.0° | 180.0° |
| CE2 | CZ2 | CH2 | CZ3 | 0.1° | 0.3° |
| CE2 | CZ2 | CH2 | HH2 | 180.0° | 180.0° |
| CZ2 | CE2 | NE1 | HE1 | 0.2° | 0.0° |
| CE3 | CZ3 | CH2 | CZ2 | 0.0° | 0.3° |
| CE3 | CZ3 | CH2 | CM1 | 179.8° | 179.9° |
| CE3 | CZ3 | CH2 | HH2 | 180.0° | 180.0° |
| CE3 | CZ3 | CM1 | H50 | 89.9° | 90.0° |
| CE3 | CZ3 | CM1 | H51 | 150.1° | 30.0° |
| CE3 | CZ3 | CM1 | H52 | 30.1° | 149.9° |
| CZ2 | CH2 | CZ3 | HH2 | 180.0° | 179.7° |
| CZ2 | CH2 | CZ3 | CM1 | 179.9° | 179.7° |
| CH2 | CZ3 | CE3 | HE3 | 180.0° | 180.0° |
| CZ3 | CH2 | CZ2 | HZ2 | 179.9° | 179.7° |
| CH2 | CZ3 | CM1 | H50 | 89.9° | 90.0° |
| CH2 | CZ3 | CM1 | H51 | 30.1° | 149.9° |
| CH2 | CZ3 | CM1 | H52 | 150.1° | 30.0° |
| CM1 | CZ3 | CH2 | HH2 | 0.2° | 0.1° |
| CM1 | CZ3 | CE3 | HE3 | 0.2° | 0.0° |
| CZ3 | CM1 | H50 | H51 | 120.0° | 120.0° |
| CZ3 | CM1 | H50 | H52 | 120.0° | 120.0° |
| CZ3 | CM1 | H51 | H52 | 120.0° | 119.9° |
| HH2 | CH2 | CZ2 | HZ2 | 0.0° | 0.0° |
| HD1 | CD1 | NE1 | HE1 | 0.6° | 0.1° |
| HA | CA | CB | HB2 | 178.5° | 175.0° |
| HA | CA | CB | HB3 | 59.9° | 65.0° |
| HA | CA | N | H | 65.3° | 179.9° |
| HA | CA | N | H2 | 54.7° | 56.0° |
| H17 | C14 | H18 | H19 | 120.0° | 120.0° |
| H50 | CM1 | H51 | H52 | 120.0° | 120.1° |
