BSC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAC | sing | 1.53Å | 1.53Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAC | CAD | sing | 1.53Å | 1.53Å | |
| CAC | HAC1 | sing | 1.09Å | 1.10Å | |
| CAC | HAC2 | sing | 1.09Å | 1.10Å | |
| CAD | CAE | sing | 1.53Å | 1.53Å | |
| CAD | HAD1 | sing | 1.09Å | 1.10Å | |
| CAD | HAD2 | sing | 1.09Å | 1.10Å | |
| CAE | SAF | sing | 1.81Å | 1.84Å | |
| CAE | HAE1 | sing | 1.09Å | 1.10Å | |
| CAE | HAE2 | sing | 1.09Å | 1.10Å | |
| SAF | NAA | doub | 1.49Å | 1.58Å | |
| SAF | OAG | doub | 1.42Å | 1.50Å | |
| SAF | CAH | sing | 1.81Å | 1.82Å | |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| CAH | CB | sing | 1.53Å | 1.51Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| C | OXT | sing | 1.34Å | 1.22Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | HAB1 | 109.5° | 109.4° |
| CAC | CAB | HAB2 | 109.5° | 109.5° |
| CAC | CAB | HAB3 | 109.5° | 109.5° |
| CAB | CAC | CAD | 113.0° | 109.5° |
| CAB | CAC | HAC1 | 108.6° | 109.5° |
| CAB | CAC | HAC2 | 108.6° | 109.4° |
| HAB1 | CAB | HAB2 | 109.4° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| CAD | CAC | HAC1 | 108.6° | 109.5° |
| CAD | CAC | HAC2 | 108.6° | 109.5° |
| CAC | CAD | CAE | 110.5° | 109.5° |
| CAC | CAD | HAD1 | 109.2° | 109.5° |
| CAC | CAD | HAD2 | 109.2° | 109.5° |
| HAC1 | CAC | HAC2 | 109.5° | 109.5° |
| CAE | CAD | HAD1 | 109.2° | 109.5° |
| CAE | CAD | HAD2 | 109.2° | 109.4° |
| CAD | CAE | SAF | 115.6° | 109.5° |
| CAD | CAE | HAE1 | 107.9° | 109.5° |
| CAD | CAE | HAE2 | 107.9° | 109.4° |
| HAD1 | CAD | HAD2 | 109.5° | 109.5° |
| SAF | CAE | HAE1 | 107.9° | 109.5° |
| SAF | CAE | HAE2 | 107.9° | 109.5° |
| CAE | SAF | NAA | 111.3° | 107.5° |
| CAE | SAF | OAG | 109.6° | 113.5° |
| CAE | SAF | CAH | 108.1° | 107.2° |
| HAE1 | CAE | HAE2 | 109.5° | 109.5° |
| NAA | SAF | OAG | 107.6° | 107.2° |
| NAA | SAF | CAH | 112.5° | 107.5° |
| SAF | NAA | HAA1 | 112.0° | 120.0° |
| OAG | SAF | CAH | 107.8° | 113.6° |
| SAF | CAH | CB | 113.2° | 109.5° |
| SAF | CAH | HAH1 | 108.5° | 109.5° |
| SAF | CAH | HAH2 | 108.5° | 109.5° |
| CB | CAH | HAH1 | 108.6° | 109.5° |
| CB | CAH | HAH2 | 108.6° | 109.4° |
| CAH | CB | CA | 111.3° | 109.5° |
| CAH | CB | HB1 | 109.0° | 109.5° |
| CAH | CB | HB2 | 109.0° | 109.4° |
| HAH1 | CAH | HAH2 | 109.5° | 109.5° |
| CA | CB | HB1 | 109.0° | 109.5° |
| CA | CB | HB2 | 109.1° | 109.5° |
| CB | CA | C | 108.9° | 109.5° |
| CB | CA | N | 111.9° | 109.5° |
| CB | CA | HA | 107.9° | 109.5° |
| HB1 | CB | HB2 | 109.4° | 109.5° |
| C | CA | N | 111.1° | 109.5° |
| C | CA | HA | 108.2° | 109.4° |
| CA | C | O | 118.3° | 120.0° |
| CA | C | OXT | 119.1° | 120.0° |
| N | CA | HA | 108.7° | 109.5° |
| CA | N | HN1 | 109.5° | 111.0° |
| CA | N | HN2 | 109.5° | 111.0° |
| O | C | OXT | 122.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.1° |
| HN1 | N | HN2 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAC | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAC | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | CAC | CAD | HAC1 | 120.5° | 120.0° |
| CAB | CAC | CAD | HAC2 | 120.5° | 120.0° |
| CAB | CAC | HAC1 | HAC2 | 118.4° | 119.9° |
| CAB | CAC | CAD | CAE | 72.8° | 180.0° |
| CAB | CAC | CAD | HAD1 | 167.1° | 60.0° |
| CAB | CAC | CAD | HAD2 | 47.4° | 60.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAB1 | CAB | CAC | CAD | 180.0° | 60.0° |
| HAB1 | CAB | CAC | HAC1 | 59.5° | 60.0° |
| HAB1 | CAB | CAC | HAC2 | 59.5° | 180.0° |
| HAB2 | CAB | CAC | CAD | 60.0° | 60.0° |
| HAB2 | CAB | CAC | HAC1 | 60.5° | 180.0° |
| HAB2 | CAB | CAC | HAC2 | 179.5° | 60.0° |
| HAB3 | CAB | CAC | CAD | 60.0° | 180.0° |
| HAB3 | CAB | CAC | HAC1 | 179.5° | 60.0° |
| HAB3 | CAB | CAC | HAC2 | 60.5° | 60.0° |
| CAD | CAC | HAC1 | HAC2 | 118.4° | 120.0° |
| CAC | CAD | CAE | HAD1 | 120.1° | 120.0° |
| CAC | CAD | CAE | HAD2 | 120.1° | 120.0° |
| CAC | CAD | HAD1 | HAD2 | 119.5° | 120.0° |
| CAC | CAD | CAE | SAF | 98.7° | 180.0° |
| CAC | CAD | CAE | HAE1 | 140.5° | 60.0° |
| CAC | CAD | CAE | HAE2 | 22.2° | 60.0° |
| HAC1 | CAC | CAD | CAE | 47.7° | 60.0° |
| HAC1 | CAC | CAD | HAD1 | 72.4° | NaN° |
| HAC1 | CAC | CAD | HAD2 | 167.9° | 60.0° |
| HAC2 | CAC | CAD | CAE | 166.7° | 60.0° |
| HAC2 | CAC | CAD | HAD1 | 46.6° | 60.0° |
| HAC2 | CAC | CAD | HAD2 | 73.2° | NaN° |
| CAE | CAD | HAD1 | HAD2 | 119.5° | 120.0° |
| CAD | CAE | SAF | HAE1 | 120.9° | 120.0° |
| CAD | CAE | SAF | HAE2 | 120.9° | 120.0° |
| CAD | CAE | HAE1 | HAE2 | 117.2° | 120.0° |
| CAD | CAE | SAF | NAA | 42.4° | 64.6° |
| CAD | CAE | SAF | OAG | 161.2° | 53.8° |
| CAD | CAE | SAF | CAH | 81.6° | 180.0° |
| HAD1 | CAD | CAE | SAF | 21.5° | 60.0° |
| HAD1 | CAD | CAE | HAE1 | 99.4° | 180.0° |
| HAD1 | CAD | CAE | HAE2 | 142.4° | 60.0° |
| HAD2 | CAD | CAE | SAF | 141.2° | 60.0° |
| HAD2 | CAD | CAE | HAE1 | 20.3° | 60.0° |
| HAD2 | CAD | CAE | HAE2 | 97.9° | 180.0° |
| SAF | CAE | HAE1 | HAE2 | 117.2° | 120.0° |
| CAE | SAF | NAA | OAG | 120.0° | 122.4° |
| CAE | SAF | NAA | CAH | 121.5° | 115.1° |
| CAE | SAF | OAG | CAH | 117.4° | 122.7° |
| CAE | SAF | NAA | HAA1 | 120.0° | 177.5° |
| CAE | SAF | CAH | CB | 171.7° | 180.0° |
| CAE | SAF | CAH | HAH1 | 67.7° | 60.0° |
| CAE | SAF | CAH | HAH2 | 51.1° | 60.0° |
| HAE1 | CAE | SAF | NAA | 78.5° | 175.3° |
| HAE1 | CAE | SAF | OAG | 40.3° | 66.2° |
| HAE1 | CAE | SAF | CAH | 157.5° | 60.0° |
| HAE2 | CAE | SAF | NAA | 163.3° | 55.3° |
| HAE2 | CAE | SAF | OAG | 77.9° | 173.8° |
| HAE2 | CAE | SAF | CAH | 39.3° | 60.0° |
| NAA | SAF | OAG | CAH | 121.5° | 118.7° |
| NAA | SAF | CAH | CB | 48.5° | 64.7° |
| NAA | SAF | CAH | HAH1 | 169.0° | 175.3° |
| NAA | SAF | CAH | HAH2 | 72.1° | 55.3° |
| OAG | SAF | NAA | HAA1 | 0.0° | 60.0° |
| OAG | SAF | CAH | CB | 70.0° | 53.8° |
| OAG | SAF | CAH | HAH1 | 50.6° | 66.2° |
| OAG | SAF | CAH | HAH2 | 169.5° | 173.8° |
| CAH | SAF | NAA | HAA1 | 118.5° | 62.5° |
| SAF | CAH | CB | HAH1 | 120.5° | 120.0° |
| SAF | CAH | CB | HAH2 | 120.6° | 120.0° |
| SAF | CAH | HAH1 | HAH2 | 118.3° | 120.0° |
| SAF | CAH | CB | CA | 173.0° | 180.0° |
| SAF | CAH | CB | HB1 | 52.7° | 60.0° |
| SAF | CAH | CB | HB2 | 66.7° | 60.0° |
| CB | CAH | HAH1 | HAH2 | 118.3° | 120.0° |
| CAH | CB | CA | HB1 | 120.3° | 120.0° |
| CAH | CB | CA | HB2 | 120.3° | 120.0° |
| CAH | CB | HB1 | HB2 | 119.1° | 120.0° |
| CAH | CB | CA | C | 179.3° | 175.0° |
| CAH | CB | CA | N | 57.4° | 65.0° |
| CAH | CB | CA | HA | 62.1° | 55.1° |
| HAH1 | CAH | CB | CA | 66.5° | 60.0° |
| HAH1 | CAH | CB | HB1 | 173.2° | 180.0° |
| HAH1 | CAH | CB | HB2 | 53.8° | 60.0° |
| HAH2 | CAH | CB | CA | 52.4° | 60.0° |
| HAH2 | CAH | CB | HB1 | 67.9° | 60.0° |
| HAH2 | CAH | CB | HB2 | 172.7° | 180.0° |
| CA | CB | HB1 | HB2 | 119.2° | 120.0° |
| CB | CA | C | N | 123.7° | 120.0° |
| CB | CA | C | HA | 117.1° | 120.0° |
| CB | CA | N | HA | 119.1° | 120.1° |
| CB | CA | C | O | 143.1° | 100.0° |
| CB | CA | C | OXT | 38.1° | 80.0° |
| CB | CA | N | HN1 | 180.0° | 176.0° |
| CB | CA | N | HN2 | 60.0° | 60.0° |
| HB1 | CB | CA | C | 59.1° | 55.0° |
| HB1 | CB | CA | N | 177.7° | 175.0° |
| HB1 | CB | CA | HA | 58.2° | 65.0° |
| HB2 | CB | CA | C | 60.4° | 65.0° |
| HB2 | CB | CA | N | 62.9° | 55.0° |
| HB2 | CB | CA | HA | 177.6° | 175.0° |
| C | CA | N | HA | 118.9° | 119.9° |
| CA | C | O | OXT | 178.8° | 179.9° |
| CA | C | OXT | HXT | 178.8° | 180.0° |
| C | CA | N | HN1 | 58.0° | 64.0° |
| C | CA | N | HN2 | 62.0° | 60.0° |
| N | CA | C | O | 19.4° | 20.0° |
| N | CA | C | OXT | 161.8° | 160.0° |
| CA | N | HN1 | HN2 | 120.0° | 124.0° |
| HA | CA | C | O | 99.8° | 140.0° |
| HA | CA | C | OXT | 79.0° | 40.1° |
| HA | CA | N | HN1 | 60.9° | 56.0° |
| HA | CA | N | HN2 | 179.1° | 179.9° |
| O | C | OXT | HXT | 0.0° | 0.0° |
