OLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | N | sing | 1.47Å | 1.44Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| CB | CA | sing | 1.53Å | 1.50Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.51Å | 1.48Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CD2 | CG | doub | 1.35Å | 1.36Å | Aromatic |
| CG | ND1 | sing | 1.37Å | 1.38Å | Aromatic |
| NE2 | CD2 | sing | 1.34Å | 1.37Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | ND1 | sing | 1.35Å | 1.31Å | Aromatic |
| ND1 | CH | sing | 1.47Å | 1.51Å | |
| NE2 | CE1 | doub | 1.30Å | 1.33Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| C9 | CH | sing | 1.51Å | 1.52Å | |
| CH | HH | sing | 1.09Å | 1.10Å | |
| CH | HHA | sing | 1.09Å | 1.10Å | |
| CD1 | CG1 | doub | 1.40Å | 1.41Å | Aromatic |
| CG1 | CD3 | sing | 1.40Å | 1.42Å | Aromatic |
| CG1 | C9 | sing | 1.47Å | 1.38Å | |
| CE3 | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE3 | CZ | doub | 1.39Å | 1.43Å | Aromatic |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CE2 | CD3 | doub | 1.38Å | 1.37Å | Aromatic |
| CD3 | HD3 | sing | 1.08Å | 1.08Å | |
| CZ | CE2 | sing | 1.39Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | BR | sing | 1.89Å | 1.88Å | |
| O2 | C9 | doub | 1.21Å | 1.23Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| OXT | HOXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | HN | 109.5° | 111.0° |
| CA | N | HNA | 109.4° | 111.0° |
| N | CA | CB | 105.7° | 109.5° |
| N | CA | C | 110.1° | 109.5° |
| N | CA | HA | 112.2° | 109.5° |
| HN | N | HNA | 109.5° | 111.0° |
| CB | CA | C | 111.3° | 109.5° |
| CB | CA | HA | 111.0° | 109.5° |
| CA | CB | CG | 116.0° | 109.5° |
| CA | CB | HB | 107.3° | 109.5° |
| CA | CB | HBA | 105.8° | 109.5° |
| C | CA | HA | 106.7° | 109.4° |
| CA | C | O | 119.1° | 119.9° |
| CA | C | OXT | 117.9° | 120.0° |
| CG | CB | HB | 107.3° | 109.4° |
| CG | CB | HBA | 105.8° | 109.4° |
| CB | CG | CD2 | 132.2° | 126.6° |
| CB | CG | ND1 | 121.8° | 126.6° |
| HB | CB | HBA | 114.7° | 109.4° |
| CD2 | CG | ND1 | 106.0° | 106.8° |
| CG | CD2 | NE2 | 107.3° | 108.0° |
| CG | CD2 | HD2 | 126.4° | 126.0° |
| CG | ND1 | CE1 | 109.6° | 107.2° |
| CG | ND1 | CH | 140.4° | 126.4° |
| NE2 | CD2 | HD2 | 126.4° | 125.9° |
| CD2 | NE2 | CE1 | 108.8° | 109.2° |
| CE1 | ND1 | CH | 110.1° | 126.4° |
| ND1 | CE1 | NE2 | 108.4° | 108.7° |
| ND1 | CE1 | HE1 | 125.8° | 125.7° |
| ND1 | CH | C9 | 108.8° | 109.5° |
| ND1 | CH | HH | 109.7° | 109.4° |
| ND1 | CH | HHA | 109.9° | 109.5° |
| NE2 | CE1 | HE1 | 125.8° | 125.6° |
| C9 | CH | HH | 109.7° | 109.4° |
| C9 | CH | HHA | 109.8° | 109.5° |
| CH | C9 | CG1 | 123.2° | 120.0° |
| CH | C9 | O2 | 116.8° | 120.0° |
| HH | CH | HHA | 109.0° | 109.5° |
| CD1 | CG1 | CD3 | 119.6° | 119.7° |
| CD1 | CG1 | C9 | 122.4° | 120.1° |
| CG1 | CD1 | CE3 | 118.7° | 119.8° |
| CG1 | CD1 | HD1 | 120.7° | 120.1° |
| CD3 | CG1 | C9 | 117.9° | 120.2° |
| CG1 | CD3 | CE2 | 122.0° | 119.9° |
| CG1 | CD3 | HD3 | 119.0° | 120.1° |
| CG1 | C9 | O2 | 120.0° | 120.0° |
| CE3 | CD1 | HD1 | 120.7° | 120.0° |
| CD1 | CE3 | CZ | 120.6° | 120.2° |
| CD1 | CE3 | HE3 | 119.7° | 119.9° |
| CZ | CE3 | HE3 | 119.7° | 119.9° |
| CE3 | CZ | CE2 | 120.2° | 120.3° |
| CE3 | CZ | BR | 121.2° | 119.8° |
| CE2 | CD3 | HD3 | 119.0° | 120.1° |
| CD3 | CE2 | CZ | 118.9° | 120.2° |
| CD3 | CE2 | HE2 | 120.6° | 119.9° |
| CZ | CE2 | HE2 | 120.6° | 119.9° |
| CE2 | CZ | BR | 118.6° | 119.9° |
| O | C | OXT | 122.7° | 120.0° |
| C | OXT | HOXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | HN | HNA | 120.0° | 124.0° |
| N | CA | CB | C | 119.5° | 120.0° |
| N | CA | CB | HA | 121.9° | 120.0° |
| N | CA | C | HA | 121.9° | 120.0° |
| N | CA | CB | CG | 179.5° | 65.0° |
| N | CA | CB | HB | 59.5° | 55.0° |
| N | CA | CB | HBA | 63.5° | 175.0° |
| N | CA | C | O | 141.8° | 20.0° |
| N | CA | C | OXT | 43.5° | 160.0° |
| HN | N | CA | CB | 77.6° | 176.1° |
| HN | N | CA | C | 42.7° | 63.9° |
| HN | N | CA | HA | 161.3° | 56.1° |
| HNA | N | CA | CB | 42.4° | 60.0° |
| HNA | N | CA | C | 162.7° | 60.0° |
| HNA | N | CA | HA | 78.7° | 180.0° |
| CB | CA | C | HA | 121.2° | 120.0° |
| CA | CB | CG | HB | 120.0° | 120.0° |
| CA | CB | CG | HBA | 117.0° | 120.1° |
| CA | CB | HB | HBA | 117.3° | 120.1° |
| CA | CB | CG | CD2 | 64.9° | 85.3° |
| CA | CB | CG | ND1 | 115.7° | 95.0° |
| CB | CA | C | O | 101.3° | 100.0° |
| CB | CA | C | OXT | 73.4° | 80.0° |
| C | CA | CB | CG | 61.0° | 175.0° |
| C | CA | CB | HB | 179.0° | 65.0° |
| C | CA | CB | HBA | 56.0° | 55.0° |
| CA | C | O | OXT | 174.4° | 180.0° |
| CA | C | OXT | HOXT | 174.5° | 180.0° |
| HA | CA | CB | CG | 57.6° | 55.0° |
| HA | CA | CB | HB | 62.4° | 175.0° |
| HA | CA | CB | HBA | 174.6° | 65.0° |
| HA | CA | C | O | 19.9° | 140.0° |
| HA | CA | C | OXT | 165.4° | 40.0° |
| CG | CB | HB | HBA | 117.3° | 119.9° |
| CB | CG | CD2 | ND1 | 179.5° | 179.8° |
| CB | CG | CD2 | NE2 | 178.4° | 180.0° |
| CB | CG | CD2 | HD2 | 1.5° | 0.0° |
| CB | CG | ND1 | CE1 | 178.7° | 180.0° |
| CB | CG | ND1 | CH | 0.6° | 0.0° |
| HB | CB | CG | CD2 | 55.1° | 34.8° |
| HB | CB | CG | ND1 | 124.3° | 145.0° |
| HBA | CB | CG | CD2 | 178.1° | 154.7° |
| HBA | CB | CG | ND1 | 1.3° | 25.1° |
| CG | CD2 | NE2 | HD2 | 180.0° | 180.0° |
| CD2 | CG | ND1 | CE1 | 0.8° | 0.2° |
| CD2 | CG | ND1 | CH | 179.9° | 179.7° |
| CG | CD2 | NE2 | CE1 | 0.9° | 0.2° |
| ND1 | CG | CD2 | NE2 | 1.1° | 0.2° |
| ND1 | CG | CD2 | HD2 | 179.0° | 179.8° |
| CG | ND1 | CE1 | CH | 179.5° | 180.0° |
| CG | ND1 | CE1 | NE2 | 0.3° | 0.2° |
| CG | ND1 | CE1 | HE1 | 179.7° | 180.0° |
| CG | ND1 | CH | C9 | 92.9° | 85.1° |
| CG | ND1 | CH | HH | 27.1° | 155.0° |
| CG | ND1 | CH | HHA | 146.8° | 35.0° |
| CD2 | NE2 | CE1 | ND1 | 0.4° | 0.0° |
| CD2 | NE2 | CE1 | HE1 | 179.6° | 179.8° |
| HD2 | CD2 | NE2 | CE1 | 179.1° | 179.9° |
| ND1 | CE1 | NE2 | HE1 | 180.0° | 179.8° |
| CE1 | ND1 | CH | C9 | 86.4° | 95.0° |
| CE1 | ND1 | CH | HH | 153.6° | 25.0° |
| CE1 | ND1 | CH | HHA | 33.9° | 145.0° |
| CH | ND1 | CE1 | NE2 | 179.8° | 179.8° |
| CH | ND1 | CE1 | HE1 | 0.2° | 0.0° |
| ND1 | CH | C9 | HH | 120.0° | 119.9° |
| ND1 | CH | C9 | HHA | 120.3° | 120.0° |
| ND1 | CH | HH | HHA | 120.3° | 120.0° |
| ND1 | CH | C9 | CG1 | 127.7° | 180.0° |
| ND1 | CH | C9 | O2 | 53.0° | 0.1° |
| C9 | CH | HH | HHA | 120.3° | 120.0° |
| CH | C9 | CG1 | CD1 | 178.8° | 0.2° |
| CH | C9 | CG1 | CD3 | 0.8° | 180.0° |
| CH | C9 | CG1 | O2 | 179.3° | 179.9° |
| HH | CH | C9 | CG1 | 112.3° | 60.1° |
| HH | CH | C9 | O2 | 66.9° | 120.0° |
| HHA | CH | C9 | CG1 | 7.4° | 59.9° |
| HHA | CH | C9 | O2 | 173.3° | 120.0° |
| CD1 | CG1 | CD3 | C9 | 179.6° | 179.8° |
| CG1 | CD1 | CE3 | HD1 | 180.0° | 180.0° |
| CG1 | CD1 | CE3 | CZ | 0.3° | 0.0° |
| CG1 | CD1 | CE3 | HE3 | 179.7° | 180.0° |
| CD1 | CG1 | CD3 | CE2 | 1.1° | 0.3° |
| CD1 | CG1 | CD3 | HD3 | 178.9° | 179.7° |
| CD1 | CG1 | C9 | O2 | 0.5° | 179.7° |
| CD3 | CG1 | CD1 | CE3 | 1.1° | 0.0° |
| CD3 | CG1 | CD1 | HD1 | 178.9° | 180.0° |
| CG1 | CD3 | CE2 | HD3 | 180.0° | 180.0° |
| CG1 | CD3 | CE2 | CZ | 0.3° | 0.5° |
| CG1 | CD3 | CE2 | HE2 | 179.8° | 179.9° |
| CD3 | CG1 | C9 | O2 | 179.9° | 0.1° |
| C9 | CG1 | CD1 | CE3 | 178.5° | 179.8° |
| C9 | CG1 | CD1 | HD1 | 1.5° | 0.3° |
| C9 | CG1 | CD3 | CE2 | 178.5° | 180.0° |
| C9 | CG1 | CD3 | HD3 | 1.5° | 0.1° |
| CD1 | CE3 | CZ | HE3 | 180.0° | 180.0° |
| CD1 | CE3 | CZ | CE2 | 0.6° | 0.3° |
| CD1 | CE3 | CZ | BR | 177.7° | 180.0° |
| HD1 | CD1 | CE3 | CZ | 179.7° | 180.0° |
| HD1 | CD1 | CE3 | HE3 | 0.3° | 0.0° |
| CE3 | CZ | CE2 | CD3 | 0.6° | 0.5° |
| CE3 | CZ | CE2 | BR | 178.4° | 179.7° |
| CE3 | CZ | CE2 | HE2 | 179.4° | 179.9° |
| HE3 | CE3 | CZ | CE2 | 179.4° | 179.7° |
| HE3 | CE3 | CZ | BR | 2.2° | 0.0° |
| CD3 | CE2 | CZ | HE2 | 180.0° | 179.5° |
| CD3 | CE2 | CZ | BR | 177.8° | 179.7° |
| HD3 | CD3 | CE2 | CZ | 179.8° | 179.4° |
| HD3 | CD3 | CE2 | HE2 | 0.2° | 0.1° |
| HE2 | CE2 | CZ | BR | 2.2° | 0.2° |
| O | C | OXT | HOXT | 0.0° | 0.0° |
