JLP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2A | C2 | sing | 1.51Å | 1.51Å | |
| O3 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.49Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| NZ | CE | sing | 1.46Å | 1.45Å | |
| NZ | C4A | doub | 1.29Å | 1.26Å | |
| CE | CD | sing | 1.53Å | 1.53Å | |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C4A | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.40Å | 1.49Å | Aromatic |
| CD | CG | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| C5A | OP4 | sing | 1.43Å | 1.43Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CG | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| CD | H9 | sing | 1.09Å | 1.10Å | |
| CD | H10 | sing | 1.09Å | 1.10Å | |
| CE | H11 | sing | 1.09Å | 1.10Å | |
| CE | H12 | sing | 1.09Å | 1.10Å | |
| C4A | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C5A | H15 | sing | 1.09Å | 1.10Å | |
| C5A | H16 | sing | 1.09Å | 1.10Å | |
| OP4 | H17 | sing | 0.97Å | 0.95Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C2A | H19 | sing | 1.09Å | 1.10Å | |
| C2A | H20 | sing | 1.09Å | 1.10Å | |
| C2A | H21 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C2 | C3 | 120.1° | 119.6° |
| C2A | C2 | N1 | 120.0° | 119.6° |
| C2 | C2A | H19 | 109.5° | 109.5° |
| C2 | C2A | H20 | 109.4° | 109.5° |
| C2 | C2A | H21 | 109.5° | 109.5° |
| O3 | C3 | C2 | 120.1° | 120.5° |
| O3 | C3 | C4 | 122.0° | 120.6° |
| C3 | O3 | H14 | 109.5° | 114.0° |
| C2 | C3 | C4 | 117.9° | 118.8° |
| C3 | C2 | N1 | 120.0° | 120.8° |
| C3 | C4 | C4A | 122.4° | 121.0° |
| C3 | C4 | C5 | 116.6° | 118.1° |
| C2 | N1 | C6 | 123.4° | 122.2° |
| CE | NZ | C4A | 120.7° | 120.0° |
| NZ | CE | CD | 106.0° | 109.5° |
| NZ | CE | H11 | 110.4° | 109.5° |
| NZ | CE | H12 | 110.3° | 109.5° |
| NZ | C4A | C4 | 121.2° | 120.0° |
| NZ | C4A | H13 | 119.4° | 120.0° |
| CE | CD | CG | 111.9° | 109.5° |
| CE | CD | H9 | 108.9° | 109.5° |
| CE | CD | H10 | 108.9° | 109.5° |
| CD | CE | H11 | 110.3° | 109.4° |
| CD | CE | H12 | 110.3° | 109.5° |
| N1 | C6 | C5 | 122.7° | 121.1° |
| N1 | C6 | H18 | 118.7° | 119.5° |
| C4A | C4 | C5 | 121.0° | 120.9° |
| C4 | C4A | H13 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.5° | 119.0° |
| C4 | C5 | C5A | 120.8° | 120.5° |
| CD | CG | CB | 111.2° | 109.5° |
| CD | CG | H7 | 109.0° | 109.5° |
| CD | CG | H8 | 109.0° | 109.5° |
| CG | CD | H9 | 108.9° | 109.5° |
| CG | CD | H10 | 108.9° | 109.5° |
| C6 | C5 | C5A | 119.7° | 120.5° |
| C5 | C6 | H18 | 118.6° | 119.5° |
| C5 | C5A | OP4 | 109.5° | 109.5° |
| C5 | C5A | H15 | 109.5° | 109.5° |
| C5 | C5A | H16 | 109.4° | 109.5° |
| CG | CB | CA | 111.6° | 109.5° |
| CG | CB | H5 | 109.0° | 109.4° |
| CG | CB | H6 | 108.9° | 109.5° |
| CB | CG | H7 | 109.0° | 109.5° |
| CB | CG | H8 | 109.0° | 109.5° |
| OP4 | C5A | H15 | 109.5° | 109.5° |
| OP4 | C5A | H16 | 109.5° | 109.4° |
| C5A | OP4 | H17 | 109.5° | 114.0° |
| CB | CA | N | 110.0° | 109.5° |
| CB | CA | C | 110.8° | 109.4° |
| CB | CA | HA | 108.6° | 109.5° |
| CA | CB | H5 | 108.9° | 109.5° |
| CA | CB | H6 | 109.0° | 109.5° |
| N | CA | C | 109.2° | 109.5° |
| CA | N | H | 109.5° | 110.9° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 109.5° | 109.5° |
| CA | C | O | 120.6° | 120.0° |
| CA | C | OXT | 116.4° | 120.0° |
| C | CA | HA | 108.8° | 109.5° |
| O | C | OXT | 123.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 111.0° |
| H5 | CB | H6 | 109.5° | 109.5° |
| H7 | CG | H8 | 109.5° | 109.5° |
| H9 | CD | H10 | 109.5° | 109.5° |
| H11 | CE | H12 | 109.5° | 109.5° |
| H15 | C5A | H16 | 109.5° | 109.5° |
| H19 | C2A | H20 | 109.5° | 109.5° |
| H19 | C2A | H21 | 109.5° | 109.5° |
| H20 | C2A | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | C2 | C3 | O3 | 0.1° | 0.0° |
| C2A | C2 | C3 | N1 | 179.9° | 179.9° |
| C2A | C2 | C3 | C4 | 179.9° | 180.0° |
| C2A | C2 | N1 | C6 | 179.9° | 179.7° |
| C2 | C2A | H19 | H20 | 120.0° | 120.0° |
| C2 | C2A | H19 | H21 | 120.0° | 120.0° |
| C2 | C2A | H20 | H21 | 120.0° | 120.0° |
| O3 | C3 | C2 | C4 | 180.0° | 180.0° |
| O3 | C3 | C2 | N1 | 179.8° | 180.0° |
| O3 | C3 | C4 | C4A | 0.2° | 0.1° |
| O3 | C3 | C4 | C5 | 180.0° | 179.7° |
| C3 | C2 | N1 | C6 | 0.1° | 0.2° |
| C2 | C3 | C4 | C4A | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C2 | C3 | O3 | H14 | 180.0° | 90.0° |
| C3 | C2 | C2A | H19 | 179.9° | 90.0° |
| C3 | C2 | C2A | H20 | 60.0° | 150.1° |
| C3 | C2 | C2A | H21 | 59.9° | 30.1° |
| C4 | C3 | C2 | N1 | 0.1° | 0.1° |
| C3 | C4 | C4A | NZ | 0.1° | 0.3° |
| C3 | C4 | C4A | C5 | 179.8° | 179.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | C5A | 179.6° | 179.7° |
| C3 | C4 | C4A | H13 | 180.0° | 179.7° |
| C4 | C3 | O3 | H14 | 0.0° | 90.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.2° |
| C2 | N1 | C6 | H18 | 179.9° | 179.8° |
| N1 | C2 | C2A | H19 | 0.0° | 90.0° |
| N1 | C2 | C2A | H20 | 120.0° | 30.0° |
| N1 | C2 | C2A | H21 | 120.0° | 150.0° |
| NZ | CE | CD | H11 | 119.5° | 120.0° |
| NZ | CE | CD | H12 | 119.4° | 120.0° |
| CE | NZ | C4A | C4 | 179.9° | 180.0° |
| NZ | CE | CD | CG | 79.7° | 180.0° |
| NZ | CE | CD | H9 | 40.6° | 60.0° |
| NZ | CE | CD | H10 | 159.9° | 60.0° |
| NZ | CE | H11 | H12 | 121.6° | 120.0° |
| CE | NZ | C4A | H13 | 0.1° | 0.0° |
| C4A | NZ | CE | CD | 102.1° | 115.0° |
| NZ | C4A | C4 | H13 | 180.0° | 180.0° |
| NZ | C4A | C4 | C5 | 179.8° | 180.0° |
| C4A | NZ | CE | H11 | 138.5° | 5.0° |
| C4A | NZ | CE | H12 | 17.3° | 125.0° |
| CE | CD | CG | H9 | 120.4° | 120.0° |
| CE | CD | CG | H10 | 120.4° | 120.0° |
| CE | CD | CG | CB | 177.8° | 180.0° |
| CE | CD | CG | H7 | 57.5° | 60.0° |
| CE | CD | CG | H8 | 62.0° | 60.0° |
| CE | CD | H9 | H10 | 118.9° | 120.0° |
| CD | CE | H11 | H12 | 121.6° | 119.9° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | H18 | 180.0° | 180.0° |
| N1 | C6 | C5 | C5A | 179.7° | 180.0° |
| C4A | C4 | C5 | C6 | 179.6° | 179.9° |
| C4A | C4 | C5 | C5A | 0.2° | 0.1° |
| C4 | C5 | C6 | C5A | 179.5° | 180.0° |
| C4 | C5 | C5A | OP4 | 65.8° | 180.0° |
| C5 | C4 | C4A | H13 | 0.2° | 0.1° |
| C4 | C5 | C5A | H15 | 54.2° | 60.0° |
| C4 | C5 | C5A | H16 | 174.2° | 60.0° |
| C4 | C5 | C6 | H18 | 179.8° | 180.0° |
| CD | CG | CB | H7 | 120.3° | 120.0° |
| CD | CG | CB | H8 | 120.3° | 120.0° |
| CD | CG | CB | CA | 161.4° | 180.0° |
| CD | CG | CB | H5 | 78.3° | 60.0° |
| CD | CG | CB | H6 | 41.0° | 60.0° |
| CD | CG | H7 | H8 | 119.2° | 120.0° |
| CG | CD | H9 | H10 | 118.9° | 120.0° |
| CG | CD | CE | H11 | 160.8° | 60.0° |
| CG | CD | CE | H12 | 39.7° | 60.0° |
| C6 | C5 | C5A | OP4 | 113.6° | 0.0° |
| C6 | C5 | C5A | H15 | 126.3° | 120.0° |
| C6 | C5 | C5A | H16 | 6.4° | 120.0° |
| C5 | C5A | OP4 | H15 | 120.0° | 120.0° |
| C5 | C5A | OP4 | H16 | 120.0° | 120.0° |
| C5 | C5A | H15 | H16 | 120.0° | 120.0° |
| C5 | C5A | OP4 | H17 | 180.0° | 180.0° |
| C5A | C5 | C6 | H18 | 0.3° | 0.0° |
| CG | CB | CA | H5 | 120.3° | 120.0° |
| CG | CB | CA | H6 | 120.3° | 120.0° |
| CG | CB | CA | N | 158.3° | 65.0° |
| CG | CB | CA | C | 80.9° | 175.0° |
| CG | CB | CA | HA | 38.5° | 55.0° |
| CG | CB | H5 | H6 | 119.0° | 119.9° |
| CB | CG | H7 | H8 | 119.2° | 120.0° |
| CB | CG | CD | H9 | 61.9° | 60.0° |
| CB | CG | CD | H10 | 57.4° | 60.0° |
| OP4 | C5A | H15 | H16 | 120.0° | 120.0° |
| CB | CA | N | C | 121.7° | 120.0° |
| CB | CA | N | HA | 119.2° | 120.0° |
| CB | CA | C | HA | 119.3° | 120.0° |
| CB | CA | C | O | 83.1° | 100.0° |
| CB | CA | C | OXT | 97.3° | 80.0° |
| CB | CA | N | H | 180.0° | 176.1° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| CA | CB | H5 | H6 | 119.0° | 120.1° |
| CA | CB | CG | H7 | 41.1° | 60.0° |
| CA | CB | CG | H8 | 78.4° | 60.0° |
| N | CA | C | HA | 119.5° | 120.0° |
| N | CA | C | O | 38.2° | 20.0° |
| N | CA | C | OXT | 141.4° | 160.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H5 | 81.4° | 54.9° |
| N | CA | CB | H6 | 38.0° | 175.0° |
| CA | C | O | OXT | 179.6° | 180.0° |
| C | CA | N | H | 58.3° | 64.0° |
| C | CA | N | H2 | 61.7° | 60.0° |
| C | CA | CB | H5 | 39.4° | 65.0° |
| C | CA | CB | H6 | 158.8° | 55.0° |
| CA | C | OXT | HXT | 179.6° | 180.0° |
| O | C | CA | HA | 157.7° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 22.0° | 40.0° |
| H | N | CA | HA | 60.8° | 56.0° |
| H2 | N | CA | HA | 179.2° | 180.0° |
| HA | CA | CB | H5 | 158.8° | 175.0° |
| HA | CA | CB | H6 | 81.8° | 65.0° |
| H5 | CB | CG | H7 | 161.4° | 180.0° |
| H5 | CB | CG | H8 | 41.9° | 60.1° |
| H6 | CB | CG | H7 | 79.2° | 60.0° |
| H6 | CB | CG | H8 | 161.3° | 180.0° |
| H7 | CG | CD | H9 | 177.9° | 180.0° |
| H7 | CG | CD | H10 | 62.9° | 60.0° |
| H8 | CG | CD | H9 | 58.4° | 60.0° |
| H8 | CG | CD | H10 | 177.7° | 180.0° |
| H9 | CD | CE | H11 | 78.8° | 180.0° |
| H9 | CD | CE | H12 | 160.1° | 60.0° |
| H10 | CD | CE | H11 | 40.5° | 60.1° |
| H10 | CD | CE | H12 | 80.7° | 180.0° |
| H15 | C5A | OP4 | H17 | 60.0° | 60.0° |
| H16 | C5A | OP4 | H17 | 60.0° | 60.0° |
| H19 | C2A | H20 | H21 | 120.0° | 120.0° |
