A1A5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.51Å | |
| CB | CA | sing | 1.53Å | 1.57Å | |
| CB | CG | sing | 1.51Å | 1.57Å | |
| CA | C | sing | 1.51Å | 1.65Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| CG | CD1 | doub | 1.34Å | 1.41Å | Aromatic |
| CG | CD2 | sing | 1.47Å | 1.50Å | Aromatic |
| CE3 | CD2 | doub | 1.40Å | 1.46Å | Aromatic |
| CE3 | CZ3 | sing | 1.37Å | 1.40Å | Aromatic |
| CL1 | C5 | sing | 1.80Å | 1.88Å | |
| CD1 | NE1 | sing | 1.37Å | 1.46Å | Aromatic |
| CD2 | CE2 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| CZ3 | CH2 | doub | 1.39Å | 1.44Å | Aromatic |
| NE1 | CE2 | sing | 1.38Å | 1.45Å | Aromatic |
| NE1 | C2 | sing | 1.47Å | 1.57Å | |
| CE2 | CZ2 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C4 | C2 | sing | 1.53Å | 1.63Å | |
| C4 | O1 | sing | 1.43Å | 1.40Å | |
| CH2 | CZ2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 29.05Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CA | CB | 109.7° | 109.4° |
| N | CA | C | 111.7° | 109.5° |
| N | CA | HA | 109.3° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | CB | CG | 112.1° | 109.5° |
| CB | CA | C | 110.0° | 109.4° |
| CA | CB | HB3 | 108.8° | 109.5° |
| CA | CB | HB2 | 108.8° | 109.5° |
| CB | CA | HA | 108.4° | 109.5° |
| CB | CG | CD1 | 128.7° | 126.5° |
| CB | CG | CD2 | 124.2° | 126.5° |
| CG | CB | HB3 | 108.8° | 109.5° |
| CG | CB | HB2 | 108.8° | 109.5° |
| CA | C | O | 115.1° | 120.0° |
| C | CA | HA | 107.5° | 109.5° |
| CA | C | OXT | 18.4° | 120.0° |
| O | C | OXT | 133.0° | 120.0° |
| CD1 | CG | CD2 | 107.1° | 107.0° |
| CG | CD1 | NE1 | 109.5° | 109.9° |
| CG | CD1 | HD1 | 125.3° | 125.0° |
| CG | CD2 | CE3 | 133.6° | 134.0° |
| CG | CD2 | CE2 | 107.4° | 106.1° |
| CD2 | CE3 | CZ3 | 119.8° | 119.7° |
| CE3 | CD2 | CE2 | 119.0° | 120.0° |
| CD2 | CE3 | HE3 | 120.1° | 120.1° |
| CE3 | CZ3 | CH2 | 120.6° | 120.5° |
| CZ3 | CE3 | HE3 | 120.1° | 120.1° |
| CE3 | CZ3 | HZ3 | 119.7° | 119.7° |
| CL1 | C5 | C4 | 110.4° | 109.5° |
| CL1 | C5 | H52 | 109.2° | 109.5° |
| CL1 | C5 | H51 | 109.2° | 109.5° |
| CD1 | NE1 | CE2 | 107.4° | 109.9° |
| CD1 | NE1 | C2 | 125.6° | 125.0° |
| NE1 | CD1 | HD1 | 125.3° | 125.1° |
| CD2 | CE2 | NE1 | 108.6° | 107.1° |
| CD2 | CE2 | CZ2 | 120.4° | 119.4° |
| C5 | C4 | C2 | 110.9° | 109.5° |
| C5 | C4 | O1 | 110.6° | 109.4° |
| C5 | C4 | H41 | 108.7° | 109.5° |
| C4 | C5 | H52 | 109.2° | 109.4° |
| C4 | C5 | H51 | 109.2° | 109.5° |
| CZ3 | CH2 | CZ2 | 121.3° | 120.7° |
| CH2 | CZ3 | HZ3 | 119.7° | 119.8° |
| CZ3 | CH2 | HH2 | 119.4° | 119.6° |
| CE2 | NE1 | C2 | 127.0° | 125.1° |
| NE1 | CE2 | CZ2 | 131.0° | 133.5° |
| NE1 | C2 | C3 | 111.3° | 109.4° |
| NE1 | C2 | C4 | 101.5° | 109.5° |
| NE1 | C2 | C1 | 112.4° | 109.5° |
| CE2 | CZ2 | CH2 | 119.0° | 119.7° |
| CE2 | CZ2 | HZ2 | 120.5° | 120.1° |
| C3 | C2 | C4 | 108.4° | 109.5° |
| C3 | C2 | C1 | 112.0° | 109.5° |
| C2 | C3 | H32 | 109.5° | 109.4° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C2 | C3 | H33 | 109.5° | 109.4° |
| C2 | C4 | O1 | 108.3° | 109.5° |
| C4 | C2 | C1 | 110.8° | 109.5° |
| C2 | C4 | H41 | 107.6° | 109.5° |
| O1 | C4 | H41 | 110.7° | 109.4° |
| C4 | O1 | H14 | 109.5° | 114.0° |
| CZ2 | CH2 | HH2 | 119.3° | 119.7° |
| CH2 | CZ2 | HZ2 | 120.5° | 120.1° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H32 | C3 | H31 | 109.4° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H52 | C5 | H51 | 109.5° | 109.4° |
| HB3 | CB | HB2 | 109.5° | 109.4° |
| H | N | H2 | 109.5° | 111.0° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CA | CB | C | 123.3° | 120.0° |
| N | CA | CB | HA | 119.4° | 120.0° |
| N | CA | CB | CG | 176.5° | 65.1° |
| N | CA | C | HA | 120.0° | 120.0° |
| N | CA | C | O | 56.0° | 20.0° |
| N | CA | CB | HB3 | 56.1° | 175.0° |
| N | CA | CB | HB2 | 63.1° | 55.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C | OXT | 111.7° | 160.0° |
| CA | CB | CG | HB3 | 120.4° | 120.0° |
| CA | CB | CG | HB2 | 120.4° | 120.1° |
| CB | CA | C | HA | 117.9° | 120.0° |
| CB | CA | C | O | 66.1° | 100.0° |
| CA | CB | CG | CD1 | 86.0° | 94.9° |
| CA | CB | CG | CD2 | 91.5° | 85.0° |
| CA | CB | HB3 | HB2 | 118.8° | 120.0° |
| CB | CA | N | H | 180.0° | 176.1° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| CB | CA | C | OXT | 126.2° | 80.1° |
| CG | CB | CA | C | 60.2° | 175.0° |
| CB | CG | CD1 | CD2 | 177.9° | 179.9° |
| CB | CG | CD2 | CE3 | 2.9° | 0.0° |
| CB | CG | CD1 | NE1 | 179.0° | 180.0° |
| CB | CG | CD2 | CE2 | 179.7° | 180.0° |
| CB | CG | CD1 | HD1 | 1.0° | 0.4° |
| CG | CB | HB3 | HB2 | 118.8° | 120.0° |
| CG | CB | CA | HA | 57.1° | 55.0° |
| CA | C | O | OXT | 5.3° | 180.0° |
| C | CA | CB | HB3 | 179.4° | 55.0° |
| C | CA | CB | HB2 | 60.2° | 65.0° |
| C | CA | N | H | 57.7° | 64.0° |
| C | CA | N | H2 | 62.3° | 59.9° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| O | C | CA | HA | 176.0° | 140.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| CD1 | CG | CD2 | CE3 | 179.1° | 179.9° |
| CG | CD1 | NE1 | HD1 | 180.0° | 179.6° |
| CD1 | CG | CD2 | CE2 | 1.7° | 0.0° |
| CG | CD1 | NE1 | CE2 | 0.1° | 0.1° |
| CG | CD1 | NE1 | C2 | 177.2° | 179.7° |
| CD1 | CG | CB | HB3 | 153.6° | 25.1° |
| CD1 | CG | CB | HB2 | 34.4° | 145.0° |
| CG | CD2 | CE3 | CE2 | 177.2° | 180.0° |
| CG | CD2 | CE3 | CZ3 | 178.2° | 180.0° |
| CD2 | CG | CD1 | NE1 | 1.1° | 0.1° |
| CG | CD2 | CE2 | NE1 | 1.6° | 0.0° |
| CG | CD2 | CE2 | CZ2 | 179.2° | 180.0° |
| CD2 | CG | CD1 | HD1 | 178.9° | 179.7° |
| CD2 | CG | CB | HB3 | 28.8° | 155.0° |
| CD2 | CG | CB | HB2 | 148.1° | 35.1° |
| CG | CD2 | CE3 | HE3 | 1.8° | 0.0° |
| CD2 | CE3 | CZ3 | HE3 | 180.0° | 180.0° |
| CD2 | CE3 | CZ3 | CH2 | 0.2° | 0.1° |
| CE3 | CD2 | CE2 | NE1 | 179.5° | 180.0° |
| CE3 | CD2 | CE2 | CZ2 | 1.3° | 0.0° |
| CD2 | CE3 | CZ3 | HZ3 | 179.8° | 180.0° |
| CZ3 | CE3 | CD2 | CE2 | 1.0° | 0.0° |
| CE3 | CZ3 | CH2 | HZ3 | 180.0° | 179.9° |
| CE3 | CZ3 | CH2 | CZ2 | 0.3° | 0.1° |
| CE3 | CZ3 | CH2 | HH2 | 179.7° | 180.0° |
| CL1 | C5 | C4 | H52 | 120.1° | 120.0° |
| CL1 | C5 | C4 | H51 | 120.1° | 120.0° |
| CL1 | C5 | C4 | C2 | 149.9° | 175.0° |
| CL1 | C5 | C4 | O1 | 89.9° | 65.0° |
| CL1 | C5 | C4 | H41 | 31.8° | 54.9° |
| CL1 | C5 | H52 | H51 | 119.6° | 120.0° |
| CD1 | NE1 | CE2 | CD2 | 0.9° | 0.1° |
| CD1 | NE1 | CE2 | C2 | 177.3° | 179.8° |
| CD1 | NE1 | CE2 | CZ2 | 180.0° | 180.0° |
| CD1 | NE1 | C2 | C3 | 8.2° | 120.0° |
| CD1 | NE1 | C2 | C4 | 106.9° | 0.0° |
| CD1 | NE1 | C2 | C1 | 134.7° | 120.0° |
| CD2 | CE2 | NE1 | CZ2 | 179.1° | 180.0° |
| CD2 | CE2 | NE1 | C2 | 178.3° | 179.7° |
| CD2 | CE2 | CZ2 | CH2 | 0.9° | 0.1° |
| CE2 | CD2 | CE3 | HE3 | 179.0° | 180.0° |
| CD2 | CE2 | CZ2 | HZ2 | 179.1° | 180.0° |
| C5 | C4 | C2 | NE1 | 62.9° | 180.0° |
| C5 | C4 | C2 | C3 | 54.3° | 60.1° |
| C5 | C4 | C2 | O1 | 121.6° | 119.9° |
| C5 | C4 | C2 | H41 | 118.7° | 120.1° |
| C5 | C4 | O1 | H41 | 120.5° | 120.0° |
| C5 | C4 | C2 | C1 | 177.6° | 60.0° |
| C4 | C5 | H52 | H51 | 119.6° | 120.0° |
| C5 | C4 | O1 | H14 | 180.0° | 60.0° |
| CZ3 | CH2 | CZ2 | CE2 | 0.1° | 0.1° |
| CZ3 | CH2 | CZ2 | HH2 | 180.0° | 179.9° |
| CH2 | CZ3 | CE3 | HE3 | 179.8° | 180.0° |
| CZ3 | CH2 | CZ2 | HZ2 | 179.9° | 180.0° |
| CE2 | NE1 | C2 | C3 | 174.9° | 60.3° |
| CE2 | NE1 | C2 | C4 | 70.0° | 179.8° |
| NE1 | CE2 | CZ2 | CH2 | 179.9° | 180.0° |
| CE2 | NE1 | C2 | C1 | 48.4° | 59.7° |
| CE2 | NE1 | CD1 | HD1 | 179.9° | 179.7° |
| NE1 | CE2 | CZ2 | HZ2 | 0.1° | 0.1° |
| C2 | NE1 | CE2 | CZ2 | 2.7° | 0.2° |
| NE1 | C2 | C3 | C4 | 110.8° | 120.0° |
| NE1 | C2 | C3 | C1 | 126.8° | 120.0° |
| NE1 | C2 | C4 | C1 | 119.5° | 120.0° |
| NE1 | C2 | C4 | O1 | 175.5° | 60.0° |
| NE1 | C2 | C1 | H13 | 180.0° | 60.0° |
| NE1 | C2 | C1 | H11 | 60.0° | 60.0° |
| NE1 | C2 | C1 | H12 | 60.0° | 180.0° |
| NE1 | C2 | C3 | H32 | 180.0° | 180.0° |
| NE1 | C2 | C3 | H31 | 60.0° | 60.0° |
| NE1 | C2 | C3 | H33 | 60.0° | 60.0° |
| NE1 | C2 | C4 | H41 | 55.8° | 60.0° |
| C2 | NE1 | CD1 | HD1 | 2.7° | 0.1° |
| CE2 | CZ2 | CH2 | HZ2 | 180.0° | 179.9° |
| CE2 | CZ2 | CH2 | HH2 | 179.9° | 180.0° |
| C3 | C2 | C4 | C1 | 123.3° | 120.0° |
| C3 | C2 | C4 | O1 | 67.2° | 180.0° |
| C3 | C2 | C1 | H13 | 53.8° | 60.0° |
| C3 | C2 | C1 | H11 | 66.1° | 180.0° |
| C3 | C2 | C1 | H12 | 173.9° | 60.0° |
| C2 | C3 | H32 | H31 | 120.0° | 120.0° |
| C2 | C3 | H32 | H33 | 120.0° | 120.0° |
| C2 | C3 | H31 | H33 | 120.0° | 120.0° |
| C3 | C2 | C4 | H41 | 173.0° | 60.0° |
| C2 | C4 | O1 | H41 | 117.8° | 120.1° |
| C4 | C2 | C1 | H13 | 67.3° | 180.0° |
| C4 | C2 | C1 | H11 | 172.7° | 60.0° |
| C4 | C2 | C1 | H12 | 52.8° | 60.0° |
| C4 | C2 | C3 | H32 | 69.2° | 60.1° |
| C4 | C2 | C3 | H31 | 50.7° | 60.0° |
| C4 | C2 | C3 | H33 | 170.8° | 180.0° |
| C2 | C4 | C5 | H52 | 90.0° | 55.0° |
| C2 | C4 | C5 | H51 | 29.7° | 64.9° |
| C2 | C4 | O1 | H14 | 58.3° | 59.9° |
| O1 | C4 | C2 | C1 | 56.0° | 60.0° |
| O1 | C4 | C5 | H52 | 30.2° | 175.0° |
| O1 | C4 | C5 | H51 | 149.9° | 55.0° |
| CZ2 | CH2 | CZ3 | HZ3 | 179.8° | 180.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H32 | 53.3° | 60.0° |
| C1 | C2 | C3 | H31 | 173.2° | 180.0° |
| C1 | C2 | C3 | H33 | 66.8° | 60.0° |
| C1 | C2 | C4 | H41 | 63.7° | 180.0° |
| H13 | C1 | H11 | H12 | 120.1° | 120.0° |
| H32 | C3 | H31 | H33 | 120.0° | 120.0° |
| H41 | C4 | C5 | H52 | 152.0° | 65.1° |
| H41 | C4 | C5 | H51 | 88.3° | 175.0° |
| H41 | C4 | O1 | H14 | 59.5° | 180.0° |
| HB3 | CB | CA | HA | 63.2° | 65.0° |
| HB2 | CB | CA | HA | 177.6° | 175.0° |
| HA | CA | N | H | 61.2° | 56.1° |
| HA | CA | N | H2 | 178.8° | 180.0° |
| HA | CA | C | OXT | 8.3° | 40.0° |
| HE3 | CE3 | CZ3 | HZ3 | 0.2° | 0.1° |
| HZ3 | CZ3 | CH2 | HH2 | 0.2° | 0.1° |
| HH2 | CH2 | CZ2 | HZ2 | 0.1° | 0.1° |
