PBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CA | CB | sing | 1.53Å | 1.57Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N | H | sing | 1.01Å | 0.97Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CB | SG | sing | 1.81Å | 1.83Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å | |
| SG | C7 | sing | 1.81Å | 1.76Å | |
| BR | C4 | sing | 1.89Å | 1.89Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.42Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | CA | N | 108.1° | 109.4° |
| C | CA | CB | 103.4° | 109.5° |
| C | CA | HA | 114.2° | 109.5° |
| CA | C | O | 120.7° | 120.0° |
| CA | C | OXT | 116.1° | 120.0° |
| N | CA | CB | 109.7° | 109.5° |
| N | CA | HA | 108.4° | 109.5° |
| CA | N | H | 116.6° | 106.7° |
| CA | N | H2 | 112.7° | 106.7° |
| CB | CA | HA | 112.8° | 109.5° |
| CA | CB | SG | 114.9° | 109.5° |
| CA | CB | HB2 | 110.2° | 109.5° |
| CA | CB | HB3 | 110.2° | 109.5° |
| O | C | OXT | 122.8° | 120.0° |
| C | OXT | HXT | 116.1° | 120.0° |
| H | N | H2 | 9.8° | 106.7° |
| SG | CB | HB2 | 110.2° | 109.5° |
| SG | CB | HB3 | 110.3° | 109.5° |
| CB | SG | C7 | 99.2° | 100.1° |
| HB2 | CB | HB3 | 100.0° | 109.4° |
| SG | C7 | C1 | 111.8° | 109.5° |
| SG | C7 | H71 | 111.3° | 109.5° |
| SG | C7 | H72 | 111.3° | 109.4° |
| BR | C4 | C3 | 122.1° | 120.1° |
| BR | C4 | C5 | 118.8° | 120.0° |
| C2 | C1 | C6 | 117.7° | 120.0° |
| C2 | C1 | C7 | 122.2° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | HC2 | 119.8° | 120.0° |
| C6 | C1 | C7 | 120.1° | 120.0° |
| C1 | C6 | C5 | 122.2° | 120.0° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C1 | C7 | H71 | 111.4° | 109.5° |
| C1 | C7 | H72 | 111.4° | 109.5° |
| C3 | C2 | HC2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.1° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.1° | 119.9° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | H6 | 118.4° | 120.0° |
| H71 | C7 | H72 | 99.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | CA | N | CB | 112.1° | 120.0° |
| C | CA | N | HA | 124.3° | 120.0° |
| C | CA | CB | HA | 123.9° | 120.0° |
| CA | C | O | OXT | 171.9° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 179.9° |
| C | CA | N | H | 44.8° | 60.0° |
| C | CA | N | H2 | 54.7° | 173.8° |
| C | CA | CB | SG | 172.1° | 180.0° |
| C | CA | CB | HB2 | 46.9° | 59.9° |
| C | CA | CB | HB3 | 62.6° | 60.0° |
| N | CA | CB | HA | 120.9° | 120.0° |
| N | CA | C | O | 29.6° | 30.0° |
| N | CA | C | OXT | 158.0° | 150.0° |
| CA | N | H | H2 | 69.3° | 113.7° |
| N | CA | CB | SG | 56.9° | 60.0° |
| N | CA | CB | HB2 | 68.3° | 60.0° |
| N | CA | CB | HB3 | 177.8° | 179.9° |
| CB | CA | C | O | 86.7° | 90.0° |
| CB | CA | C | OXT | 85.6° | 90.0° |
| CB | CA | N | H | 67.3° | 60.0° |
| CB | CA | N | H2 | 57.4° | 53.8° |
| CA | CB | SG | HB2 | 125.2° | 120.0° |
| CA | CB | SG | HB3 | 125.3° | 120.0° |
| CA | CB | HB2 | HB3 | 116.0° | 120.0° |
| CA | CB | SG | C7 | 108.9° | 180.0° |
| HA | CA | C | O | 150.3° | 150.0° |
| HA | CA | C | OXT | 37.3° | 30.0° |
| HA | CA | N | H | 169.1° | 180.0° |
| HA | CA | N | H2 | 179.1° | 66.3° |
| HA | CA | CB | SG | 64.0° | 60.0° |
| HA | CA | CB | HB2 | 170.8° | 179.9° |
| HA | CA | CB | HB3 | 61.3° | 60.0° |
| O | C | OXT | HXT | 7.8° | 0.1° |
| SG | CB | HB2 | HB3 | 116.1° | 120.0° |
| CB | SG | C7 | C1 | 50.6° | 180.0° |
| CB | SG | C7 | H71 | 74.6° | 60.0° |
| CB | SG | C7 | H72 | 175.9° | 60.0° |
| HB2 | CB | SG | C7 | 125.9° | 60.0° |
| HB3 | CB | SG | C7 | 16.4° | 60.0° |
| SG | C7 | C1 | C2 | 113.0° | 90.0° |
| SG | C7 | C1 | C6 | 66.8° | 90.3° |
| SG | C7 | C1 | H71 | 125.2° | 120.0° |
| SG | C7 | C1 | H72 | 125.3° | 120.0° |
| SG | C7 | H71 | H72 | 117.2° | 119.9° |
| BR | C4 | C3 | C2 | 179.8° | 179.9° |
| BR | C4 | C3 | C5 | 179.8° | 179.9° |
| BR | C4 | C3 | H3 | 0.2° | 0.1° |
| BR | C4 | C5 | C6 | 179.8° | 179.7° |
| BR | C4 | C5 | H5 | 0.2° | 0.1° |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C2 | C1 | C7 | H71 | 12.3° | 29.9° |
| C2 | C1 | C7 | H72 | 121.8° | 150.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | HC2 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C6 | C1 | C7 | H71 | 168.0° | 149.7° |
| C6 | C1 | C7 | H72 | 58.5° | 29.7° |
| C7 | C1 | C2 | C3 | 179.6° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.4° | 0.1° |
| C7 | C1 | C6 | C5 | 179.6° | 179.8° |
| C7 | C1 | C6 | H6 | 0.3° | 0.3° |
| C1 | C7 | H71 | H72 | 117.3° | 120.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| HC2 | C2 | C3 | C4 | 179.9° | 180.0° |
| HC2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
