VPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C5 | H53 | sing | 1.09Å | 1.12Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C2 | C3A | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3A | C4A | sing | 1.53Å | 1.52Å | |
| C3A | H3A1 | sing | 1.09Å | 1.11Å | |
| C3A | H3A2 | sing | 1.09Å | 1.11Å | |
| C4A | C5A | sing | 1.53Å | 1.52Å | |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.11Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| C5A | H5A3 | sing | 1.09Å | 1.12Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| N | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | H51 | 116.2° | 109.5° |
| C4 | C5 | H52 | 109.8° | 109.4° |
| C4 | C5 | H53 | 109.8° | 109.5° |
| C5 | C4 | C3 | 116.2° | 109.5° |
| C5 | C4 | H41 | 109.7° | 109.5° |
| C5 | C4 | H42 | 109.7° | 109.4° |
| H51 | C5 | H52 | 109.8° | 109.4° |
| H51 | C5 | H53 | 109.7° | 109.5° |
| H52 | C5 | H53 | 100.3° | 109.4° |
| C3 | C4 | H41 | 109.8° | 109.5° |
| C3 | C4 | H42 | 109.8° | 109.5° |
| C4 | C3 | C2 | 115.1° | 109.5° |
| C4 | C3 | H31 | 110.1° | 109.5° |
| C4 | C3 | H32 | 110.2° | 109.5° |
| H41 | C4 | H42 | 100.4° | 109.5° |
| C2 | C3 | H31 | 110.2° | 109.5° |
| C2 | C3 | H32 | 110.2° | 109.4° |
| C3 | C2 | C3A | 112.5° | 109.5° |
| C3 | C2 | C1 | 112.4° | 109.6° |
| C3 | C2 | H2 | 106.1° | 109.4° |
| H31 | C3 | H32 | 100.0° | 109.4° |
| C3A | C2 | C1 | 112.1° | 109.5° |
| C3A | C2 | H2 | 106.5° | 109.4° |
| C2 | C3A | C4A | 110.5° | 109.5° |
| C2 | C3A | H3A1 | 111.8° | 109.4° |
| C2 | C3A | H3A2 | 111.8° | 109.5° |
| C1 | C2 | H2 | 106.6° | 109.5° |
| C2 | C1 | N | 124.4° | 120.1° |
| C2 | C1 | O | 116.8° | 120.0° |
| C4A | C3A | H3A1 | 111.9° | 109.4° |
| C4A | C3A | H3A2 | 111.9° | 109.5° |
| C3A | C4A | C5A | 115.1° | 109.5° |
| C3A | C4A | H4A1 | 110.1° | 109.4° |
| C3A | C4A | H4A2 | 110.1° | 109.5° |
| H3A1 | C3A | H3A2 | 98.5° | 109.4° |
| C5A | C4A | H4A1 | 110.2° | 109.4° |
| C5A | C4A | H4A2 | 110.2° | 109.5° |
| C4A | C5A | H5A1 | 115.1° | 109.5° |
| C4A | C5A | H5A2 | 110.1° | 109.4° |
| C4A | C5A | H5A3 | 110.1° | 109.5° |
| H4A1 | C4A | H4A2 | 100.1° | 109.5° |
| H5A1 | C5A | H5A2 | 110.2° | 109.4° |
| H5A1 | C5A | H5A3 | 110.2° | 109.5° |
| H5A2 | C5A | H5A3 | 100.1° | 109.4° |
| N | C1 | O | 118.7° | 120.0° |
| C1 | N | HN1 | 118.7° | 120.1° |
| C1 | N | HN2 | 124.4° | 120.0° |
| HN1 | N | HN2 | 116.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | H51 | H52 | 125.3° | 119.9° |
| C4 | C5 | H51 | H53 | 125.3° | 120.1° |
| C4 | C5 | H52 | H53 | 115.6° | 120.0° |
| C5 | C4 | C3 | H41 | 125.3° | 120.0° |
| C5 | C4 | C3 | H42 | 125.2° | 120.0° |
| C5 | C4 | H41 | H42 | 115.5° | 119.9° |
| C5 | C4 | C3 | C2 | 145.1° | 180.0° |
| C5 | C4 | C3 | H31 | 19.8° | 59.9° |
| C5 | C4 | C3 | H32 | 89.6° | 60.0° |
| H51 | C5 | H52 | H53 | 115.5° | 120.0° |
| H51 | C5 | C4 | C3 | 180.0° | 180.0° |
| H51 | C5 | C4 | H41 | 54.7° | 59.9° |
| H51 | C5 | C4 | H42 | 54.7° | 60.0° |
| H52 | C5 | C4 | C3 | 54.7° | 60.0° |
| H52 | C5 | C4 | H41 | 70.6° | 60.0° |
| H52 | C5 | C4 | H42 | 180.0° | 180.0° |
| H53 | C5 | C4 | C3 | 54.7° | 59.9° |
| H53 | C5 | C4 | H41 | 180.0° | 180.0° |
| H53 | C5 | C4 | H42 | 70.6° | 60.1° |
| C3 | C4 | H41 | H42 | 115.6° | 120.0° |
| C4 | C3 | C2 | H31 | 125.2° | 120.1° |
| C4 | C3 | C2 | H32 | 125.3° | 120.0° |
| C4 | C3 | H31 | H32 | 116.0° | 120.0° |
| C4 | C3 | C2 | C3A | 45.6° | 180.0° |
| C4 | C3 | C2 | C1 | 173.3° | 60.0° |
| C4 | C3 | C2 | H2 | 70.5° | 60.1° |
| H41 | C4 | C3 | C2 | 89.6° | 60.0° |
| H41 | C4 | C3 | H31 | 145.1° | 180.0° |
| H41 | C4 | C3 | H32 | 35.7° | 60.0° |
| H42 | C4 | C3 | C2 | 19.9° | 60.1° |
| H42 | C4 | C3 | H31 | 105.4° | 60.0° |
| H42 | C4 | C3 | H32 | 145.2° | 180.0° |
| C2 | C3 | H31 | H32 | 116.0° | 119.9° |
| C3 | C2 | C3A | C1 | 127.9° | 120.1° |
| C3 | C2 | C3A | H2 | 115.8° | 119.9° |
| C3 | C2 | C1 | H2 | 115.8° | 120.0° |
| C3 | C2 | C3A | C4A | 178.3° | 65.4° |
| C3 | C2 | C3A | H3A1 | 53.0° | 54.5° |
| C3 | C2 | C3A | H3A2 | 56.4° | 174.5° |
| C3 | C2 | C1 | N | 84.9° | 144.2° |
| C3 | C2 | C1 | O | 98.8° | 35.7° |
| H31 | C3 | C2 | C3A | 170.8° | 59.9° |
| H31 | C3 | C2 | C1 | 61.5° | 180.0° |
| H31 | C3 | C2 | H2 | 54.7° | 60.0° |
| H32 | C3 | C2 | C3A | 79.7° | 60.1° |
| H32 | C3 | C2 | C1 | 48.0° | 60.0° |
| H32 | C3 | C2 | H2 | 164.2° | 180.0° |
| C3A | C2 | C1 | H2 | 116.2° | 119.9° |
| C2 | C3A | C4A | H3A1 | 125.3° | 119.9° |
| C2 | C3A | C4A | H3A2 | 125.2° | 120.1° |
| C2 | C3A | H3A1 | H3A2 | 117.7° | 120.0° |
| C2 | C3A | C4A | C5A | 161.4° | 175.6° |
| C2 | C3A | C4A | H4A1 | 36.2° | 55.7° |
| C2 | C3A | C4A | H4A2 | 73.3° | 64.3° |
| C3A | C2 | C1 | N | 43.1° | 95.7° |
| C3A | C2 | C1 | O | 133.3° | 84.4° |
| C1 | C2 | C3A | C4A | 50.4° | 174.5° |
| C1 | C2 | C3A | H3A1 | 74.9° | 65.6° |
| C1 | C2 | C3A | H3A2 | 175.7° | 54.3° |
| C2 | C1 | N | O | 176.3° | 179.9° |
| C2 | C1 | N | HN1 | 3.7° | 174.5° |
| C2 | C1 | N | HN2 | 179.9° | 5.5° |
| H2 | C2 | C3A | C4A | 65.9° | 54.5° |
| H2 | C2 | C3A | H3A1 | 168.8° | 174.5° |
| H2 | C2 | C3A | H3A2 | 59.4° | 65.6° |
| H2 | C2 | C1 | N | 159.3° | 24.2° |
| H2 | C2 | C1 | O | 17.1° | 155.7° |
| C4A | C3A | H3A1 | H3A2 | 117.8° | 120.0° |
| C3A | C4A | C5A | H4A1 | 125.2° | 119.9° |
| C3A | C4A | C5A | H4A2 | 125.3° | 120.1° |
| C3A | C4A | H4A1 | H4A2 | 115.9° | 120.0° |
| C3A | C4A | C5A | H5A1 | 180.0° | 180.0° |
| C3A | C4A | C5A | H5A2 | 54.7° | 60.0° |
| C3A | C4A | C5A | H5A3 | 54.7° | 59.9° |
| H3A1 | C3A | C4A | C5A | 73.3° | 64.5° |
| H3A1 | C3A | C4A | H4A1 | 161.4° | 175.6° |
| H3A1 | C3A | C4A | H4A2 | 52.0° | 55.6° |
| H3A2 | C3A | C4A | C5A | 36.2° | 55.5° |
| H3A2 | C3A | C4A | H4A1 | 89.1° | 64.4° |
| H3A2 | C3A | C4A | H4A2 | 161.5° | 175.6° |
| C5A | C4A | H4A1 | H4A2 | 116.0° | 120.0° |
| C4A | C5A | H5A1 | H5A2 | 125.2° | 120.0° |
| C4A | C5A | H5A1 | H5A3 | 125.2° | 120.1° |
| C4A | C5A | H5A2 | H5A3 | 115.9° | 120.0° |
| H4A1 | C4A | C5A | H5A1 | 54.8° | 60.1° |
| H4A1 | C4A | C5A | H5A2 | 179.9° | 179.9° |
| H4A1 | C4A | C5A | H5A3 | 70.5° | 60.0° |
| H4A2 | C4A | C5A | H5A1 | 54.7° | 59.9° |
| H4A2 | C4A | C5A | H5A2 | 70.5° | 60.1° |
| H4A2 | C4A | C5A | H5A3 | 180.0° | 180.0° |
| H5A1 | C5A | H5A2 | H5A3 | 116.1° | 120.0° |
| C1 | N | HN1 | HN2 | 176.5° | 180.0° |
| O | C1 | N | HN1 | 180.0° | 5.6° |
| O | C1 | N | HN2 | 3.8° | 174.4° |
