A1BNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CZ3 | CH2 | doub | 1.39Å | 1.40Å | Aromatic |
| CZ3 | CE3 | sing | 1.37Å | 1.39Å | Aromatic |
| CH2 | CZ2 | sing | 1.38Å | 1.39Å | Aromatic |
| CE3 | CD2 | doub | 1.40Å | 1.40Å | Aromatic |
| CZ2 | C61 | sing | 1.51Å | 1.50Å | |
| CZ2 | CE2 | doub | 1.39Å | 1.38Å | Aromatic |
| CD2 | CE2 | sing | 1.41Å | 1.39Å | Aromatic |
| CD2 | CG | sing | 1.47Å | 1.38Å | Aromatic |
| CE2 | NE1 | sing | 1.38Å | 1.34Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.51Å | |
| CG | CD1 | doub | 1.34Å | 1.38Å | Aromatic |
| CB | CA | sing | 1.53Å | 1.52Å | |
| NE1 | CD1 | sing | 1.37Å | 1.36Å | Aromatic |
| CA | C | sing | 1.51Å | 1.50Å | |
| CA | N | sing | 1.47Å | 1.42Å | |
| OXT | C | doub | 1.21Å | 1.23Å | |
| C | O | sing | 1.34Å | 1.43Å | |
| O | C14 | sing | 1.45Å | 1.43Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| NE1 | HE1 | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C61 | H82 | sing | 1.09Å | 1.10Å | |
| C61 | H83 | sing | 1.09Å | 1.10Å | |
| C61 | H84 | 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) |
| CH2 | CZ3 | CE3 | 119.6° | 120.5° |
| CZ3 | CH2 | CZ2 | 120.8° | 120.7° |
| CH2 | CZ3 | HZ3 | 120.2° | 119.7° |
| CZ3 | CH2 | HH2 | 119.6° | 119.6° |
| CZ3 | CE3 | CD2 | 118.5° | 119.8° |
| CZ3 | CE3 | HE3 | 120.7° | 120.2° |
| CE3 | CZ3 | HZ3 | 120.2° | 119.7° |
| CH2 | CZ2 | C61 | 120.6° | 120.1° |
| CH2 | CZ2 | CE2 | 119.8° | 119.8° |
| CZ2 | CH2 | HH2 | 119.6° | 119.7° |
| CE3 | CD2 | CE2 | 122.0° | 119.9° |
| CE3 | CD2 | CG | 130.2° | 134.1° |
| CD2 | CE3 | HE3 | 120.7° | 120.1° |
| C61 | CZ2 | CE2 | 119.6° | 120.1° |
| CZ2 | C61 | H82 | 109.5° | 109.4° |
| CZ2 | C61 | H83 | 109.5° | 109.5° |
| CZ2 | C61 | H84 | 109.4° | 109.5° |
| CZ2 | CE2 | CD2 | 119.2° | 119.3° |
| CZ2 | CE2 | NE1 | 132.7° | 133.5° |
| CE2 | CD2 | CG | 107.8° | 106.0° |
| CD2 | CE2 | NE1 | 108.1° | 107.2° |
| CD2 | CG | CB | 125.7° | 126.5° |
| CD2 | CG | CD1 | 106.5° | 107.0° |
| CE2 | NE1 | CD1 | 108.9° | 109.9° |
| CE2 | NE1 | HE1 | 125.5° | 125.1° |
| CB | CG | CD1 | 127.9° | 126.5° |
| CG | CB | CA | 113.4° | 109.4° |
| CG | CB | HB2 | 108.5° | 109.5° |
| CG | CB | HB3 | 108.5° | 109.4° |
| CG | CD1 | NE1 | 108.7° | 109.9° |
| CG | CD1 | HD1 | 125.7° | 125.0° |
| CB | CA | C | 112.3° | 109.4° |
| CB | CA | N | 107.5° | 109.5° |
| CB | CA | HA | 110.1° | 109.5° |
| CA | CB | HB2 | 108.5° | 109.5° |
| CA | CB | HB3 | 108.5° | 109.5° |
| NE1 | CD1 | HD1 | 125.6° | 125.0° |
| CD1 | NE1 | HE1 | 125.5° | 125.0° |
| C | CA | N | 105.1° | 109.5° |
| CA | C | OXT | 121.7° | 120.0° |
| CA | C | O | 120.4° | 120.0° |
| C | CA | HA | 110.3° | 109.5° |
| N | CA | HA | 111.5° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| OXT | C | O | 117.9° | 120.0° |
| C | O | C14 | 115.1° | 117.0° |
| O | C14 | H13 | 109.5° | 109.5° |
| O | C14 | H14 | 109.5° | 109.5° |
| O | C14 | H15 | 109.5° | 109.5° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| H | N | H2 | 109.4° | 111.0° |
| H13 | C14 | H14 | 109.4° | 109.4° |
| H13 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.4° | 109.5° |
| H82 | C61 | H83 | 109.5° | 109.4° |
| H82 | C61 | H84 | 109.5° | 109.5° |
| H83 | C61 | H84 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CH2 | CZ3 | CE3 | HZ3 | 180.0° | 179.5° |
| CZ3 | CH2 | CZ2 | HH2 | 180.0° | 179.5° |
| CH2 | CZ3 | CE3 | CD2 | 0.5° | 0.1° |
| CZ3 | CH2 | CZ2 | C61 | 179.3° | 180.0° |
| CZ3 | CH2 | CZ2 | CE2 | 0.3° | 0.8° |
| CH2 | CZ3 | CE3 | HE3 | 179.4° | 179.7° |
| CE3 | CZ3 | CH2 | CZ2 | 0.7° | 0.5° |
| CZ3 | CE3 | CD2 | HE3 | 180.0° | 179.6° |
| CZ3 | CE3 | CD2 | CE2 | 0.0° | 0.3° |
| CZ3 | CE3 | CD2 | CG | 179.4° | 179.7° |
| CE3 | CZ3 | CH2 | HH2 | 179.4° | 180.0° |
| CH2 | CZ2 | C61 | CE2 | 179.6° | 179.2° |
| CH2 | CZ2 | CE2 | CD2 | 0.3° | 0.5° |
| CH2 | CZ2 | CE2 | NE1 | 179.5° | 179.4° |
| CZ2 | CH2 | CZ3 | HZ3 | 179.3° | 180.0° |
| CH2 | CZ2 | C61 | H82 | 90.2° | 90.0° |
| CH2 | CZ2 | C61 | H83 | 149.8° | 150.0° |
| CH2 | CZ2 | C61 | H84 | 29.8° | 29.9° |
| CE3 | CD2 | CE2 | CZ2 | 0.4° | 0.0° |
| CE3 | CD2 | CE2 | CG | 179.5° | 180.0° |
| CE3 | CD2 | CE2 | NE1 | 179.8° | 180.0° |
| CE3 | CD2 | CG | CB | 1.0° | 0.0° |
| CE3 | CD2 | CG | CD1 | 179.9° | 180.0° |
| CD2 | CE3 | CZ3 | HZ3 | 179.5° | 179.5° |
| C61 | CZ2 | CE2 | CD2 | 179.9° | 179.7° |
| C61 | CZ2 | CE2 | NE1 | 0.9° | 0.2° |
| C61 | CZ2 | CH2 | HH2 | 0.7° | 0.5° |
| CZ2 | C61 | H82 | H83 | 120.0° | 120.0° |
| CZ2 | C61 | H82 | H84 | 120.0° | 120.0° |
| CZ2 | C61 | H83 | H84 | 120.0° | 120.1° |
| CZ2 | CE2 | CD2 | NE1 | 179.4° | 179.9° |
| CZ2 | CE2 | CD2 | CG | 179.9° | 180.0° |
| CZ2 | CE2 | NE1 | CD1 | 179.7° | 180.0° |
| CZ2 | CE2 | NE1 | HE1 | 0.3° | 0.1° |
| CE2 | CZ2 | CH2 | HH2 | 179.8° | 179.7° |
| CE2 | CZ2 | C61 | H82 | 90.2° | 90.8° |
| CE2 | CZ2 | C61 | H83 | 29.8° | 29.2° |
| CE2 | CZ2 | C61 | H84 | 149.8° | 149.3° |
| CE2 | CD2 | CG | CB | 179.6° | 180.0° |
| CE2 | CD2 | CG | CD1 | 0.7° | 0.1° |
| CD2 | CE2 | NE1 | CD1 | 0.4° | 0.1° |
| CE2 | CD2 | CE3 | HE3 | 180.0° | 180.0° |
| CD2 | CE2 | NE1 | HE1 | 179.6° | 180.0° |
| CG | CD2 | CE2 | NE1 | 0.7° | 0.1° |
| CD2 | CG | CB | CD1 | 178.7° | 179.9° |
| CD2 | CG | CB | CA | 147.1° | 85.0° |
| CD2 | CG | CD1 | NE1 | 0.4° | 0.0° |
| CG | CD2 | CE3 | HE3 | 0.6° | 0.1° |
| CD2 | CG | CD1 | HD1 | 179.6° | 180.0° |
| CD2 | CG | CB | HB2 | 92.4° | 155.1° |
| CD2 | CG | CB | HB3 | 26.5° | 35.0° |
| CE2 | NE1 | CD1 | CG | 0.0° | 0.0° |
| CE2 | NE1 | CD1 | HE1 | 180.0° | 179.9° |
| CE2 | NE1 | CD1 | HD1 | 180.0° | 180.0° |
| CG | CB | CA | HB2 | 120.5° | 120.0° |
| CG | CB | CA | HB3 | 120.6° | 119.9° |
| CB | CG | CD1 | NE1 | 179.3° | 180.0° |
| CG | CB | CA | C | 169.3° | 175.0° |
| CG | CB | CA | N | 54.3° | 65.0° |
| CB | CG | CD1 | HD1 | 0.7° | 0.0° |
| CG | CB | CA | HA | 67.3° | 55.0° |
| CG | CB | HB2 | HB3 | 118.3° | 120.0° |
| CD1 | CG | CB | CA | 34.3° | 95.0° |
| CG | CD1 | NE1 | HD1 | 180.0° | 180.0° |
| CG | CD1 | NE1 | HE1 | 180.0° | 179.9° |
| CD1 | CG | CB | HB2 | 86.3° | 25.0° |
| CD1 | CG | CB | HB3 | 154.8° | 145.1° |
| CB | CA | C | N | 116.6° | 120.0° |
| CB | CA | C | HA | 123.2° | 120.0° |
| CB | CA | N | HA | 120.7° | 120.0° |
| CB | CA | C | OXT | 103.1° | 100.0° |
| CB | CA | C | O | 77.5° | 80.0° |
| CA | CB | HB2 | HB3 | 118.2° | 120.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 64.0° |
| C | CA | N | HA | 119.5° | 120.0° |
| CA | C | OXT | O | 179.4° | 179.9° |
| CA | C | O | C14 | 155.4° | 180.0° |
| C | CA | CB | HB2 | 70.1° | 55.0° |
| C | CA | CB | HB3 | 48.7° | 65.1° |
| C | CA | N | H | 60.2° | 60.0° |
| C | CA | N | H2 | 59.8° | 176.1° |
| N | CA | C | OXT | 13.5° | 19.9° |
| N | CA | C | O | 165.9° | 160.0° |
| N | CA | CB | HB2 | 174.8° | 175.0° |
| N | CA | CB | HB3 | 66.3° | 54.9° |
| CA | N | H | H2 | 120.0° | 123.9° |
| OXT | C | O | C14 | 24.0° | 0.0° |
| OXT | C | CA | HA | 133.7° | 140.0° |
| O | C | CA | HA | 45.7° | 40.0° |
| C | O | C14 | H13 | 180.0° | 60.0° |
| C | O | C14 | H14 | 60.0° | 60.0° |
| C | O | C14 | H15 | 60.0° | 180.0° |
| O | C14 | H13 | H14 | 120.0° | 120.1° |
| O | C14 | H13 | H15 | 120.0° | 120.0° |
| O | C14 | H14 | H15 | 120.0° | 120.0° |
| HE3 | CE3 | CZ3 | HZ3 | 0.6° | 0.1° |
| HZ3 | CZ3 | CH2 | HH2 | 0.6° | 0.5° |
| HD1 | CD1 | NE1 | HE1 | 0.0° | 0.1° |
| HA | CA | CB | HB2 | 53.2° | 65.0° |
| HA | CA | CB | HB3 | 172.1° | 175.0° |
| HA | CA | N | H | 59.3° | 180.0° |
| HA | CA | N | H2 | 179.3° | 56.0° |
| H13 | C14 | H14 | H15 | 120.0° | 119.9° |
| H82 | C61 | H83 | H84 | 120.0° | 120.0° |
