3MY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBD | CZ | sing | 1.36Å | 1.39Å | |
| CZ | CE2 | sing | 1.39Å | 1.42Å | Aromatic |
| CZ | CE1 | doub | 1.39Å | 1.42Å | Aromatic |
| CE2 | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | CL | sing | 1.74Å | 1.75Å | |
| CD2 | CG | sing | 1.38Å | 1.39Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.41Å | Aromatic |
| CD1 | CG | doub | 1.38Å | 1.42Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.55Å | |
| CB | CA | sing | 1.53Å | 1.59Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C | O | doub | 1.21Å | 1.27Å | |
| C | OXT | sing | 1.34Å | 1.39Å | |
| OBD | HBD | sing | 0.97Å | 0.95Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBD | CZ | CE2 | 121.6° | 120.1° |
| OBD | CZ | CE1 | 119.8° | 120.0° |
| CZ | OBD | HBD | 109.5° | 114.0° |
| CE2 | CZ | CE1 | 118.6° | 119.9° |
| CZ | CE2 | CD2 | 120.1° | 119.9° |
| CZ | CE2 | CL | 126.5° | 120.0° |
| CZ | CE1 | CD1 | 120.7° | 120.0° |
| CZ | CE1 | HE1 | 119.7° | 120.0° |
| CD2 | CE2 | CL | 113.4° | 120.0° |
| CE2 | CD2 | CG | 121.2° | 120.0° |
| CE2 | CD2 | HD2 | 119.4° | 120.0° |
| CD2 | CG | CD1 | 119.9° | 120.1° |
| CD2 | CG | CB | 115.0° | 119.9° |
| CG | CD2 | HD2 | 119.4° | 120.0° |
| CE1 | CD1 | CG | 119.4° | 120.1° |
| CD1 | CE1 | HE1 | 119.6° | 120.0° |
| CE1 | CD1 | HD1 | 120.3° | 120.0° |
| CD1 | CG | CB | 125.0° | 119.9° |
| CG | CD1 | HD1 | 120.3° | 120.0° |
| CG | CB | CA | 121.1° | 109.5° |
| CG | CB | HB1C | 105.7° | 109.4° |
| CG | CB | HB2C | 103.1° | 109.5° |
| CB | CA | C | 118.1° | 109.5° |
| CB | CA | N | 113.1° | 109.5° |
| CA | CB | HB1C | 105.8° | 109.4° |
| CA | CB | HB2C | 103.0° | 109.5° |
| CB | CA | HA | 100.0° | 109.5° |
| C | CA | N | 108.7° | 109.5° |
| CA | C | O | 116.2° | 120.0° |
| CA | C | OXT | 116.9° | 120.0° |
| C | CA | HA | 105.2° | 109.5° |
| N | CA | HA | 111.1° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 110.9° |
| O | C | OXT | 126.8° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| HB1C | CB | HB2C | 119.1° | 109.5° |
| H | N | H2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBD | CZ | CE2 | CE1 | 178.0° | 179.7° |
| OBD | CZ | CE2 | CD2 | 178.1° | 180.0° |
| OBD | CZ | CE2 | CL | 0.2° | 0.1° |
| OBD | CZ | CE1 | CD1 | 177.5° | 180.0° |
| OBD | CZ | CE1 | HE1 | 2.5° | 0.0° |
| CZ | CE2 | CD2 | CL | 178.5° | 179.9° |
| CZ | CE2 | CD2 | CG | 2.3° | 0.0° |
| CE2 | CZ | CE1 | CD1 | 0.6° | 0.3° |
| CE2 | CZ | OBD | HBD | 6.2° | 90.0° |
| CE2 | CZ | CE1 | HE1 | 179.5° | 179.7° |
| CZ | CE2 | CD2 | HD2 | 177.7° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.1° | 0.3° |
| CE1 | CZ | CE2 | CL | 178.2° | 179.8° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | CG | 0.9° | 0.0° |
| CE1 | CZ | OBD | HBD | 171.7° | 90.3° |
| CZ | CE1 | CD1 | HD1 | 179.1° | 180.0° |
| CE2 | CD2 | CG | HD2 | 180.0° | 179.9° |
| CE2 | CD2 | CG | CD1 | 3.8° | 0.2° |
| CE2 | CD2 | CG | CB | 178.5° | 180.0° |
| CL | CE2 | CD2 | CG | 176.2° | 180.0° |
| CL | CE2 | CD2 | HD2 | 3.8° | 0.1° |
| CD2 | CG | CD1 | CE1 | 3.1° | 0.3° |
| CD2 | CG | CD1 | CB | 177.5° | 179.8° |
| CD2 | CG | CB | CA | 90.6° | 90.0° |
| CD2 | CG | CD1 | HD1 | 176.9° | 179.8° |
| CD2 | CG | CB | HB1C | 29.4° | 150.0° |
| CD2 | CG | CB | HB2C | 155.2° | 30.0° |
| CE1 | CD1 | CG | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG | CB | 179.4° | 180.0° |
| CD1 | CG | CB | CA | 91.8° | 89.7° |
| CG | CD1 | CE1 | HE1 | 179.1° | 180.0° |
| CD1 | CG | CD2 | HD2 | 176.2° | 179.7° |
| CD1 | CG | CB | HB1C | 148.2° | 30.2° |
| CD1 | CG | CB | HB2C | 22.4° | 150.2° |
| CG | CB | CA | HB1C | 120.0° | 119.9° |
| CG | CB | CA | HB2C | 114.2° | 120.0° |
| CG | CB | CA | C | 6.2° | 175.0° |
| CG | CB | CA | N | 122.4° | 65.0° |
| CB | CG | CD2 | HD2 | 1.5° | 0.1° |
| CB | CG | CD1 | HD1 | 0.6° | 0.0° |
| CG | CB | HB1C | HB2C | 115.2° | 120.0° |
| CG | CB | CA | HA | 119.4° | 55.0° |
| CB | CA | C | N | 130.6° | 120.0° |
| CB | CA | C | HA | 110.3° | 120.0° |
| CB | CA | N | HA | 111.5° | 120.0° |
| CB | CA | C | O | 77.8° | 100.0° |
| CB | CA | C | OXT | 102.4° | 80.0° |
| CA | CB | HB1C | HB2C | 115.2° | 120.0° |
| CB | CA | N | H | 71.3° | 64.0° |
| CB | CA | N | H2 | 168.7° | 60.0° |
| C | CA | N | HA | 115.3° | 120.0° |
| CA | C | O | OXT | 179.7° | 180.0° |
| C | CA | CB | HB1C | 113.8° | 65.0° |
| C | CA | CB | HB2C | 120.4° | 55.0° |
| C | CA | N | H | 61.9° | 176.0° |
| C | CA | N | H2 | 58.1° | 60.0° |
| CA | C | OXT | HXT | 179.7° | 180.0° |
| N | CA | C | O | 151.6° | 20.0° |
| N | CA | C | OXT | 28.2° | 160.0° |
| N | CA | CB | HB1C | 117.6° | 55.0° |
| N | CA | CB | HB2C | 8.2° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| O | C | CA | HA | 32.5° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 147.2° | 40.0° |
| HE1 | CE1 | CD1 | HD1 | 1.0° | 0.0° |
| HB1C | CB | CA | HA | 0.6° | 175.0° |
| HB2C | CB | CA | HA | 126.4° | 65.0° |
| HA | CA | N | H | 177.2° | 56.0° |
| HA | CA | N | H2 | 57.2° | 180.0° |
