BAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C1 | sing | 1.35Å | 1.37Å | |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N3 | HN32 | sing | 0.97Å | 1.02Å | |
| C1 | O1 | doub | 1.21Å | 1.19Å | |
| C1 | CA1 | sing | 1.51Å | 1.56Å | |
| CA1 | CB1 | sing | 1.53Å | 1.55Å | |
| CA1 | N1 | sing | 1.46Å | 1.48Å | |
| CA1 | HA1 | sing | 1.09Å | 1.12Å | |
| CB1 | HB11 | sing | 1.09Å | 1.12Å | |
| CB1 | HB12 | sing | 1.09Å | 1.11Å | |
| CB1 | HB13 | sing | 1.09Å | 1.12Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.21Å | 1.19Å | |
| C2 | CA2 | sing | 1.51Å | 1.54Å | |
| CA2 | CB2 | sing | 1.53Å | 1.52Å | |
| CA2 | N2 | sing | 1.46Å | 1.45Å | |
| CA2 | HA2 | sing | 1.09Å | 1.12Å | |
| CB2 | HB21 | sing | 1.09Å | 1.12Å | |
| CB2 | HB22 | sing | 1.09Å | 1.11Å | |
| CB2 | HB23 | sing | 1.09Å | 1.11Å | |
| N2 | C3 | sing | 1.35Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C3 | O3 | doub | 1.21Å | 1.21Å | |
| C3 | O4 | sing | 1.35Å | 1.45Å | |
| O4 | C4 | sing | 1.45Å | 1.44Å | |
| C4 | C41 | sing | 1.53Å | 1.56Å | |
| C4 | C42 | sing | 1.53Å | 1.51Å | |
| C4 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | H411 | sing | 1.09Å | 1.12Å | |
| C41 | H412 | sing | 1.09Å | 1.12Å | |
| C41 | H413 | sing | 1.09Å | 1.12Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.12Å | |
| C42 | H423 | sing | 1.09Å | 1.11Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| C43 | H433 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N3 | HN31 | 127.0° | 120.0° |
| C1 | N3 | HN32 | 118.5° | 120.1° |
| N3 | C1 | O1 | 118.5° | 119.9° |
| N3 | C1 | CA1 | 127.1° | 120.1° |
| HN31 | N3 | HN32 | 114.5° | 119.9° |
| O1 | C1 | CA1 | 114.4° | 120.0° |
| C1 | CA1 | CB1 | 107.4° | 109.5° |
| C1 | CA1 | N1 | 127.2° | 109.5° |
| C1 | CA1 | HA1 | 97.0° | 109.4° |
| CB1 | CA1 | N1 | 106.7° | 109.5° |
| CB1 | CA1 | HA1 | 121.7° | 109.5° |
| CA1 | CB1 | HB11 | 107.4° | 109.5° |
| CA1 | CB1 | HB12 | 113.0° | 109.5° |
| CA1 | CB1 | HB13 | 113.0° | 109.5° |
| N1 | CA1 | HA1 | 97.9° | 109.4° |
| CA1 | N1 | C2 | 122.4° | 120.1° |
| CA1 | N1 | HN1 | 122.7° | 120.0° |
| HB11 | CB1 | HB12 | 113.0° | 109.5° |
| HB11 | CB1 | HB13 | 113.0° | 109.5° |
| HB12 | CB1 | HB13 | 97.5° | 109.4° |
| C2 | N1 | HN1 | 114.8° | 119.9° |
| N1 | C2 | O2 | 119.8° | 119.9° |
| N1 | C2 | CA2 | 123.5° | 120.1° |
| O2 | C2 | CA2 | 116.6° | 120.0° |
| C2 | CA2 | CB2 | 114.0° | 109.5° |
| C2 | CA2 | N2 | 116.8° | 109.5° |
| C2 | CA2 | HA2 | 99.2° | 109.4° |
| CB2 | CA2 | N2 | 104.2° | 109.5° |
| CB2 | CA2 | HA2 | 113.0° | 109.4° |
| CA2 | CB2 | HB21 | 113.9° | 109.4° |
| CA2 | CB2 | HB22 | 110.5° | 109.5° |
| CA2 | CB2 | HB23 | 110.5° | 109.5° |
| N2 | CA2 | HA2 | 109.9° | 109.5° |
| CA2 | N2 | C3 | 118.6° | 120.0° |
| CA2 | N2 | HN2 | 124.7° | 119.9° |
| HB21 | CB2 | HB22 | 110.6° | 109.4° |
| HB21 | CB2 | HB23 | 110.6° | 109.5° |
| HB22 | CB2 | HB23 | 99.8° | 109.5° |
| C3 | N2 | HN2 | 116.7° | 120.1° |
| N2 | C3 | O3 | 121.5° | 120.0° |
| N2 | C3 | O4 | 112.0° | 120.0° |
| O3 | C3 | O4 | 121.4° | 120.0° |
| C3 | O4 | C4 | 122.2° | 120.0° |
| O4 | C4 | C41 | 114.5° | 109.5° |
| O4 | C4 | C42 | 103.4° | 109.5° |
| O4 | C4 | C43 | 108.7° | 109.5° |
| C41 | C4 | C42 | 107.4° | 109.5° |
| C41 | C4 | C43 | 112.3° | 109.5° |
| C4 | C41 | H411 | 114.6° | 109.5° |
| C4 | C41 | H412 | 110.4° | 109.5° |
| C4 | C41 | H413 | 110.4° | 109.5° |
| C42 | C4 | C43 | 110.1° | 109.5° |
| C4 | C42 | H421 | 103.4° | 109.5° |
| C4 | C42 | H422 | 114.5° | 109.5° |
| C4 | C42 | H423 | 114.5° | 109.4° |
| C4 | C43 | H431 | 108.6° | 109.5° |
| C4 | C43 | H432 | 112.5° | 109.4° |
| C4 | C43 | H433 | 112.5° | 109.5° |
| H411 | C41 | H412 | 110.3° | 109.4° |
| H411 | C41 | H413 | 110.3° | 109.5° |
| H412 | C41 | H413 | 99.9° | 109.5° |
| H421 | C42 | H422 | 114.4° | 109.5° |
| H421 | C42 | H423 | 114.6° | 109.5° |
| H422 | C42 | H423 | 96.0° | 109.5° |
| H431 | C43 | H432 | 112.6° | 109.5° |
| H431 | C43 | H433 | 112.5° | 109.4° |
| H432 | C43 | H433 | 98.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N3 | HN31 | HN32 | 177.8° | 180.0° |
| N3 | C1 | O1 | CA1 | 177.9° | 180.0° |
| N3 | C1 | CA1 | CB1 | 109.3° | 60.0° |
| N3 | C1 | CA1 | N1 | 18.7° | 180.0° |
| N3 | C1 | CA1 | HA1 | 124.3° | 60.1° |
| HN31 | N3 | C1 | O1 | 2.3° | 179.9° |
| HN31 | N3 | C1 | CA1 | 180.0° | 0.0° |
| HN32 | N3 | C1 | O1 | 180.0° | 0.0° |
| HN32 | N3 | C1 | CA1 | 2.3° | 180.0° |
| O1 | C1 | CA1 | CB1 | 73.0° | 120.1° |
| O1 | C1 | CA1 | N1 | 159.0° | 0.0° |
| O1 | C1 | CA1 | HA1 | 53.4° | 119.9° |
| C1 | CA1 | CB1 | N1 | 139.1° | 120.1° |
| C1 | CA1 | CB1 | HA1 | 110.2° | 120.0° |
| C1 | CA1 | N1 | HA1 | 105.1° | 119.9° |
| C1 | CA1 | CB1 | HB11 | 180.0° | 60.0° |
| C1 | CA1 | CB1 | HB12 | 54.7° | 60.0° |
| C1 | CA1 | CB1 | HB13 | 54.8° | 180.0° |
| C1 | CA1 | N1 | C2 | 118.1° | 150.0° |
| C1 | CA1 | N1 | HN1 | 61.9° | 30.1° |
| CB1 | CA1 | N1 | HA1 | 126.6° | 120.0° |
| CA1 | CB1 | HB11 | HB12 | 125.3° | 120.0° |
| CA1 | CB1 | HB11 | HB13 | 125.2° | 120.0° |
| CA1 | CB1 | HB12 | HB13 | 118.9° | 120.0° |
| CB1 | CA1 | N1 | C2 | 113.5° | 89.9° |
| CB1 | CA1 | N1 | HN1 | 66.5° | 90.0° |
| N1 | CA1 | CB1 | HB11 | 40.9° | 60.0° |
| N1 | CA1 | CB1 | HB12 | 84.3° | 180.0° |
| N1 | CA1 | CB1 | HB13 | 166.2° | 60.0° |
| CA1 | N1 | C2 | HN1 | 180.0° | 179.9° |
| CA1 | N1 | C2 | O2 | 8.9° | 0.1° |
| CA1 | N1 | C2 | CA2 | 173.3° | 179.9° |
| HA1 | CA1 | CB1 | HB11 | 69.8° | 180.0° |
| HA1 | CA1 | CB1 | HB12 | 164.9° | 60.0° |
| HA1 | CA1 | CB1 | HB13 | 55.4° | 60.0° |
| HA1 | CA1 | N1 | C2 | 13.0° | 30.1° |
| HA1 | CA1 | N1 | HN1 | 167.0° | 150.0° |
| HB11 | CB1 | HB12 | HB13 | 118.9° | 120.0° |
| N1 | C2 | O2 | CA2 | 177.9° | 180.0° |
| N1 | C2 | CA2 | CB2 | 25.4° | 59.9° |
| N1 | C2 | CA2 | N2 | 147.1° | 180.0° |
| N1 | C2 | CA2 | HA2 | 94.9° | 60.0° |
| HN1 | N1 | C2 | O2 | 171.1° | 180.0° |
| HN1 | N1 | C2 | CA2 | 6.7° | 0.1° |
| O2 | C2 | CA2 | CB2 | 152.5° | 120.0° |
| O2 | C2 | CA2 | N2 | 30.7° | 0.0° |
| O2 | C2 | CA2 | HA2 | 87.2° | 120.1° |
| C2 | CA2 | CB2 | N2 | 128.5° | 120.1° |
| C2 | CA2 | CB2 | HA2 | 112.3° | 119.9° |
| C2 | CA2 | N2 | HA2 | 111.9° | 120.0° |
| C2 | CA2 | CB2 | HB21 | 180.0° | 60.0° |
| C2 | CA2 | CB2 | HB22 | 54.8° | 59.9° |
| C2 | CA2 | CB2 | HB23 | 54.7° | 179.9° |
| C2 | CA2 | N2 | C3 | 148.9° | 150.0° |
| C2 | CA2 | N2 | HN2 | 31.1° | 30.1° |
| CB2 | CA2 | N2 | HA2 | 121.4° | 120.0° |
| CA2 | CB2 | HB21 | HB22 | 125.2° | 120.0° |
| CA2 | CB2 | HB21 | HB23 | 125.2° | 120.1° |
| CA2 | CB2 | HB22 | HB23 | 116.4° | 120.1° |
| CB2 | CA2 | N2 | C3 | 84.4° | 89.9° |
| CB2 | CA2 | N2 | HN2 | 95.6° | 90.0° |
| N2 | CA2 | CB2 | HB21 | 51.5° | 60.1° |
| N2 | CA2 | CB2 | HB22 | 73.7° | 179.9° |
| N2 | CA2 | CB2 | HB23 | 176.8° | 60.0° |
| CA2 | N2 | C3 | HN2 | 179.9° | 179.9° |
| CA2 | N2 | C3 | O3 | 3.4° | 0.0° |
| CA2 | N2 | C3 | O4 | 151.4° | 180.0° |
| HA2 | CA2 | CB2 | HB21 | 67.7° | 179.9° |
| HA2 | CA2 | CB2 | HB22 | 167.0° | 60.0° |
| HA2 | CA2 | CB2 | HB23 | 57.5° | 60.0° |
| HA2 | CA2 | N2 | C3 | 36.9° | 30.1° |
| HA2 | CA2 | N2 | HN2 | 143.0° | 150.1° |
| HB21 | CB2 | HB22 | HB23 | 116.5° | 120.0° |
| N2 | C3 | O3 | O4 | 152.4° | 180.0° |
| N2 | C3 | O4 | C4 | 147.0° | 180.0° |
| HN2 | N2 | C3 | O3 | 176.6° | 179.9° |
| HN2 | N2 | C3 | O4 | 28.7° | 0.1° |
| O3 | C3 | O4 | C4 | 58.2° | 0.0° |
| C3 | O4 | C4 | C41 | 43.1° | 180.0° |
| C3 | O4 | C4 | C42 | 159.6° | 60.0° |
| C3 | O4 | C4 | C43 | 83.4° | 60.0° |
| O4 | C4 | C41 | C42 | 114.2° | 120.0° |
| O4 | C4 | C41 | C43 | 124.6° | 120.0° |
| O4 | C4 | C42 | C43 | 115.9° | 120.0° |
| O4 | C4 | C41 | H411 | 180.0° | 180.0° |
| O4 | C4 | C41 | H412 | 54.8° | 60.0° |
| O4 | C4 | C41 | H413 | 54.7° | 60.0° |
| O4 | C4 | C42 | H421 | 179.9° | 60.0° |
| O4 | C4 | C42 | H422 | 54.8° | 60.0° |
| O4 | C4 | C42 | H423 | 54.7° | 180.0° |
| O4 | C4 | C43 | H431 | 180.0° | 59.9° |
| O4 | C4 | C43 | H432 | 54.7° | 180.0° |
| O4 | C4 | C43 | H433 | 54.8° | 60.0° |
| C41 | C4 | C42 | C43 | 122.6° | 120.0° |
| C4 | C41 | H411 | H412 | 125.3° | 120.0° |
| C4 | C41 | H411 | H413 | 125.3° | 120.0° |
| C4 | C41 | H412 | H413 | 116.3° | 120.0° |
| C41 | C4 | C42 | H421 | 58.5° | 60.0° |
| C41 | C4 | C42 | H422 | 66.7° | 180.0° |
| C41 | C4 | C42 | H423 | 176.2° | 60.0° |
| C41 | C4 | C43 | H431 | 52.2° | 60.0° |
| C41 | C4 | C43 | H432 | 177.5° | 60.0° |
| C41 | C4 | C43 | H433 | 73.0° | 180.0° |
| C42 | C4 | C41 | H411 | 65.8° | 60.1° |
| C42 | C4 | C41 | H412 | 168.9° | 180.0° |
| C42 | C4 | C41 | H413 | 59.4° | 60.0° |
| C4 | C42 | H421 | H422 | 125.2° | 120.0° |
| C4 | C42 | H421 | H423 | 125.3° | 119.9° |
| C4 | C42 | H422 | H423 | 120.5° | 120.0° |
| C42 | C4 | C43 | H431 | 67.5° | 179.9° |
| C42 | C4 | C43 | H432 | 57.8° | 60.0° |
| C42 | C4 | C43 | H433 | 167.3° | 60.0° |
| C43 | C4 | C41 | H411 | 55.4° | 60.0° |
| C43 | C4 | C41 | H412 | 69.8° | 60.0° |
| C43 | C4 | C41 | H413 | 179.3° | 180.0° |
| C43 | C4 | C42 | H421 | 64.1° | 180.0° |
| C43 | C4 | C42 | H422 | 170.7° | 60.0° |
| C43 | C4 | C42 | H423 | 61.2° | 60.0° |
| C4 | C43 | H431 | H432 | 125.2° | 120.0° |
| C4 | C43 | H431 | H433 | 125.2° | 120.0° |
| C4 | C43 | H432 | H433 | 118.4° | 120.0° |
| H411 | C41 | H412 | H413 | 116.1° | 120.0° |
| H421 | C42 | H422 | H423 | 120.4° | 120.0° |
| H431 | C43 | H432 | H433 | 118.5° | 120.0° |
