ZDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CME | CE1 | sing | 1.51Å | 1.51Å | |
| OH | CZ | sing | 1.36Å | 1.36Å | |
| CE1 | CZ | doub | 1.39Å | 1.40Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CZ | CE2 | sing | 1.39Å | 1.40Å | Aromatic |
| CD1 | CG | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | CD2 | doub | 1.38Å | 1.40Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.52Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CD2 | H7 | sing | 1.08Å | 1.08Å | |
| CE2 | H8 | sing | 1.08Å | 1.08Å | |
| OH | H9 | sing | 0.97Å | 0.95Å | |
| CME | H10 | sing | 1.09Å | 1.10Å | |
| CME | H11 | sing | 1.09Å | 1.10Å | |
| CME | H12 | sing | 1.09Å | 1.10Å | |
| CD1 | H13 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CME | CE1 | CZ | 124.2° | 120.0° |
| CME | CE1 | CD1 | 116.0° | 120.0° |
| CE1 | CME | H10 | 109.5° | 109.5° |
| CE1 | CME | H11 | 109.4° | 109.5° |
| CE1 | CME | H12 | 109.5° | 109.5° |
| OH | CZ | CE1 | 122.4° | 120.1° |
| OH | CZ | CE2 | 118.0° | 120.1° |
| CZ | OH | H9 | 109.5° | 114.0° |
| CZ | CE1 | CD1 | 119.8° | 120.0° |
| CE1 | CZ | CE2 | 119.6° | 119.9° |
| CE1 | CD1 | CG | 121.3° | 120.1° |
| CE1 | CD1 | H13 | 119.4° | 120.0° |
| CZ | CE2 | CD2 | 119.9° | 120.0° |
| CZ | CE2 | H8 | 120.0° | 120.0° |
| CD1 | CG | CD2 | 119.0° | 120.1° |
| CD1 | CG | CB | 122.3° | 120.0° |
| CG | CD1 | H13 | 119.4° | 119.9° |
| CE2 | CD2 | CG | 120.5° | 120.0° |
| CE2 | CD2 | H7 | 119.8° | 120.0° |
| CD2 | CE2 | H8 | 120.0° | 120.0° |
| CD2 | CG | CB | 118.7° | 119.9° |
| CG | CD2 | H7 | 119.7° | 119.9° |
| CG | CB | CA | 115.3° | 109.4° |
| CG | CB | H5 | 108.0° | 109.5° |
| CG | CB | H6 | 108.0° | 109.4° |
| N | CA | CB | 112.0° | 109.5° |
| N | CA | C | 109.3° | 109.5° |
| N | CA | HA | 109.3° | 109.5° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.5° | 111.0° |
| CB | CA | C | 109.5° | 109.5° |
| CB | CA | HA | 108.2° | 109.5° |
| CA | CB | H5 | 108.0° | 109.5° |
| CA | CB | H6 | 108.0° | 109.4° |
| CA | C | O | 120.2° | 120.0° |
| CA | C | OXT | 116.3° | 120.0° |
| C | CA | HA | 108.3° | 109.5° |
| O | C | OXT | 123.5° | 120.0° |
| C | OXT | HXT | 109.5° | 116.9° |
| H2 | N | H | 109.4° | 111.1° |
| H5 | CB | H6 | 109.5° | 109.5° |
| H10 | CME | H11 | 109.5° | 109.4° |
| H10 | CME | H12 | 109.4° | 109.5° |
| H11 | CME | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CME | CE1 | CZ | OH | 0.0° | 0.0° |
| CME | CE1 | CZ | CD1 | 179.6° | 179.7° |
| CME | CE1 | CZ | CE2 | 179.8° | 180.0° |
| CME | CE1 | CD1 | CG | 179.5° | 179.8° |
| CE1 | CME | H10 | H11 | 120.0° | 120.0° |
| CE1 | CME | H10 | H12 | 120.0° | 120.0° |
| CE1 | CME | H11 | H12 | 120.0° | 120.0° |
| CME | CE1 | CD1 | H13 | 0.5° | 0.3° |
| OH | CZ | CE1 | CE2 | 179.8° | 180.0° |
| OH | CZ | CE1 | CD1 | 179.6° | 179.8° |
| OH | CZ | CE2 | CD2 | 180.0° | 180.0° |
| OH | CZ | CE2 | H8 | 0.1° | 0.0° |
| CZ | CE1 | CD1 | CG | 0.8° | 0.5° |
| CE1 | CZ | CE2 | CD2 | 0.1° | 0.0° |
| CE1 | CZ | CE2 | H8 | 179.9° | 180.0° |
| CE1 | CZ | OH | H9 | 180.0° | 90.0° |
| CZ | CE1 | CME | H10 | 90.2° | 90.0° |
| CZ | CE1 | CME | H11 | 149.8° | 150.0° |
| CZ | CE1 | CME | H12 | 29.8° | 30.0° |
| CZ | CE1 | CD1 | H13 | 179.2° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.2° |
| CE1 | CD1 | CG | H13 | 180.0° | 179.5° |
| CE1 | CD1 | CG | CD2 | 1.1° | 0.5° |
| CE1 | CD1 | CG | CB | 179.5° | 179.8° |
| CD1 | CE1 | CME | H10 | 90.2° | 89.7° |
| CD1 | CE1 | CME | H11 | 29.9° | 30.3° |
| CD1 | CE1 | CME | H12 | 149.9° | 150.3° |
| CZ | CE2 | CD2 | H8 | 180.0° | 180.0° |
| CZ | CE2 | CD2 | CG | 0.2° | 0.0° |
| CZ | CE2 | CD2 | H7 | 179.8° | 180.0° |
| CE2 | CZ | OH | H9 | 0.1° | 90.0° |
| CD1 | CG | CD2 | CE2 | 0.8° | 0.3° |
| CD1 | CG | CD2 | CB | 179.4° | 179.7° |
| CD1 | CG | CB | CA | 11.3° | 90.2° |
| CD1 | CG | CB | H5 | 109.5° | 149.7° |
| CD1 | CG | CB | H6 | 132.1° | 29.6° |
| CD1 | CG | CD2 | H7 | 179.2° | 179.7° |
| CE2 | CD2 | CG | H7 | 180.0° | 180.0° |
| CE2 | CD2 | CG | CB | 179.8° | 180.0° |
| CD2 | CG | CB | CA | 168.0° | 90.0° |
| CD2 | CG | CB | H5 | 71.1° | 30.0° |
| CD2 | CG | CB | H6 | 47.2° | 150.1° |
| CG | CD2 | CE2 | H8 | 179.8° | 180.0° |
| CD2 | CG | CD1 | H13 | 178.9° | 180.0° |
| CG | CB | CA | N | 71.1° | 65.0° |
| CG | CB | CA | H5 | 120.9° | 120.0° |
| CG | CB | CA | H6 | 120.8° | 119.9° |
| CG | CB | CA | C | 167.4° | 175.0° |
| CG | CB | CA | HA | 49.5° | 55.0° |
| CG | CB | H5 | H6 | 117.3° | 120.0° |
| CB | CG | CD2 | H7 | 0.2° | 0.0° |
| CB | CG | CD1 | H13 | 0.5° | 0.3° |
| N | CA | CB | C | 121.5° | 120.0° |
| N | CA | CB | HA | 120.6° | 120.0° |
| N | CA | C | HA | 119.1° | 120.0° |
| N | CA | C | O | 137.0° | 20.0° |
| N | CA | C | OXT | 42.5° | 160.3° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | CB | H5 | 168.0° | 55.0° |
| N | CA | CB | H6 | 49.7° | 175.1° |
| CB | CA | C | HA | 117.8° | 120.0° |
| CB | CA | C | O | 99.9° | 100.0° |
| CB | CA | C | OXT | 80.6° | 79.8° |
| CB | CA | N | H2 | 180.0° | 176.1° |
| CB | CA | N | H | 60.0° | 59.9° |
| CA | CB | H5 | H6 | 117.4° | 120.0° |
| CA | C | O | OXT | 179.5° | 179.7° |
| C | CA | N | H2 | 58.4° | 64.0° |
| C | CA | N | H | 61.6° | 60.0° |
| C | CA | CB | H5 | 46.5° | 65.0° |
| C | CA | CB | H6 | 71.8° | 55.1° |
| CA | C | OXT | HXT | 179.5° | 179.7° |
| O | C | CA | HA | 17.9° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 161.6° | 40.2° |
| HA | CA | N | H2 | 60.1° | 56.1° |
| HA | CA | N | H | 179.9° | 179.9° |
| HA | CA | CB | H5 | 71.4° | 175.0° |
| HA | CA | CB | H6 | 170.3° | 64.9° |
| H7 | CD2 | CE2 | H8 | 0.2° | 0.1° |
| H10 | CME | H11 | H12 | 120.0° | 120.0° |
