ODS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.47Å | 1.45Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| C | OXT | sing | 1.35Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.47Å | 1.45Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| N4 | CM | sing | 1.47Å | 1.47Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| CM | HM1 | sing | 1.09Å | 1.10Å | |
| CM | HM2 | sing | 1.09Å | 1.10Å | |
| CM | HM3 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N1 | C2 | 121.7° | 120.9° |
| C | N1 | C6 | 117.8° | 120.9° |
| N1 | C | O | 122.7° | 120.0° |
| N1 | C | OXT | 118.7° | 120.0° |
| C2 | N1 | C6 | 118.4° | 118.2° |
| N1 | C2 | C3 | 115.7° | 108.5° |
| N1 | C2 | H21 | 107.4° | 109.7° |
| N1 | C2 | H22 | 107.4° | 109.6° |
| N1 | C6 | C5 | 107.9° | 108.8° |
| N1 | C6 | H61 | 110.0° | 109.6° |
| N1 | C6 | H62 | 110.0° | 109.6° |
| O | C | OXT | 118.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C3 | C2 | H21 | 107.5° | 109.6° |
| C3 | C2 | H22 | 107.5° | 109.6° |
| C2 | C3 | N4 | 120.4° | 109.3° |
| C2 | C3 | H31 | 106.0° | 109.5° |
| C2 | C3 | H32 | 106.0° | 109.4° |
| H21 | C2 | H22 | 111.4° | 109.8° |
| N4 | C3 | H31 | 106.0° | 109.5° |
| N4 | C3 | H32 | 106.0° | 109.5° |
| C3 | N4 | CM | 114.2° | 111.0° |
| C3 | N4 | C5 | 116.0° | 111.3° |
| H31 | C3 | H32 | 112.7° | 109.5° |
| CM | N4 | C5 | 109.8° | 111.0° |
| N4 | CM | HM1 | 109.5° | 109.5° |
| N4 | CM | HM2 | 109.4° | 109.5° |
| N4 | CM | HM3 | 109.5° | 109.5° |
| N4 | C5 | C6 | 112.3° | 109.5° |
| N4 | C5 | H51 | 108.5° | 109.5° |
| N4 | C5 | H52 | 108.5° | 109.5° |
| HM1 | CM | HM2 | 109.4° | 109.4° |
| HM1 | CM | HM3 | 109.5° | 109.5° |
| HM2 | CM | HM3 | 109.5° | 109.5° |
| C6 | C5 | H51 | 108.5° | 109.6° |
| C6 | C5 | H52 | 108.5° | 109.3° |
| C5 | C6 | H61 | 110.0° | 109.6° |
| C5 | C6 | H62 | 110.0° | 109.4° |
| H51 | C5 | H52 | 110.4° | 109.5° |
| H61 | C6 | H62 | 108.9° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N1 | C2 | C6 | 162.7° | 179.8° |
| N1 | C | O | OXT | 180.0° | 180.0° |
| C | N1 | C2 | C3 | 173.9° | 128.9° |
| C | N1 | C2 | H21 | 66.1° | 111.4° |
| C | N1 | C2 | H22 | 53.8° | 9.2° |
| C | N1 | C6 | C5 | 145.3° | 128.9° |
| C | N1 | C6 | H61 | 25.3° | 9.1° |
| C | N1 | C6 | H62 | 94.7° | 111.5° |
| N1 | C | OXT | HXT | 180.0° | 179.9° |
| C2 | N1 | C | O | 132.0° | 0.0° |
| C2 | N1 | C | OXT | 47.9° | 179.9° |
| N1 | C2 | C3 | H21 | 120.0° | 119.8° |
| N1 | C2 | C3 | H22 | 120.0° | 119.7° |
| N1 | C2 | H21 | H22 | 117.4° | 120.5° |
| N1 | C2 | C3 | N4 | 2.9° | 53.8° |
| N1 | C2 | C3 | H31 | 122.9° | 173.8° |
| N1 | C2 | C3 | H32 | 117.1° | 66.1° |
| C2 | N1 | C6 | C5 | 51.3° | 50.8° |
| C2 | N1 | C6 | H61 | 171.3° | 170.7° |
| C2 | N1 | C6 | H62 | 68.7° | 68.8° |
| C6 | N1 | C | O | 30.8° | 179.7° |
| C6 | N1 | C | OXT | 149.2° | 0.3° |
| C6 | N1 | C2 | C3 | 23.4° | 50.9° |
| C6 | N1 | C2 | H21 | 96.6° | 68.8° |
| C6 | N1 | C2 | H22 | 143.4° | 170.6° |
| N1 | C6 | C5 | N4 | 61.3° | 53.5° |
| N1 | C6 | C5 | H61 | 120.0° | 119.8° |
| N1 | C6 | C5 | H62 | 120.0° | 119.7° |
| N1 | C6 | C5 | H51 | 178.7° | 173.7° |
| N1 | C6 | C5 | H52 | 58.6° | 66.4° |
| N1 | C6 | H61 | H62 | 120.6° | 120.5° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C3 | C2 | H21 | H22 | 117.5° | 120.5° |
| C2 | C3 | N4 | H31 | 120.0° | 120.0° |
| C2 | C3 | N4 | H32 | 120.0° | 119.9° |
| C2 | C3 | H31 | H32 | 115.5° | 120.0° |
| C2 | C3 | N4 | CM | 143.6° | 172.8° |
| C2 | C3 | N4 | C5 | 14.3° | 63.1° |
| H21 | C2 | C3 | N4 | 117.1° | 65.9° |
| H21 | C2 | C3 | H31 | 2.8° | 54.1° |
| H21 | C2 | C3 | H32 | 122.9° | 174.1° |
| H22 | C2 | C3 | N4 | 122.9° | 173.5° |
| H22 | C2 | C3 | H31 | 117.2° | 66.5° |
| H22 | C2 | C3 | H32 | 2.9° | 53.6° |
| N4 | C3 | H31 | H32 | 115.5° | 120.1° |
| C3 | N4 | CM | C5 | 132.3° | 124.3° |
| C3 | N4 | CM | HM1 | 180.0° | 60.0° |
| C3 | N4 | CM | HM2 | 60.0° | 180.0° |
| C3 | N4 | CM | HM3 | 60.0° | 60.0° |
| C3 | N4 | C5 | C6 | 43.6° | 63.0° |
| C3 | N4 | C5 | H51 | 163.6° | 176.9° |
| C3 | N4 | C5 | H52 | 76.4° | 56.8° |
| H31 | C3 | N4 | CM | 96.4° | 52.8° |
| H31 | C3 | N4 | C5 | 134.3° | 176.9° |
| H32 | C3 | N4 | CM | 23.6° | 67.3° |
| H32 | C3 | N4 | C5 | 105.7° | 56.8° |
| N4 | CM | HM1 | HM2 | 120.0° | 120.0° |
| N4 | CM | HM1 | HM3 | 120.0° | 120.1° |
| N4 | CM | HM2 | HM3 | 120.0° | 120.1° |
| CM | N4 | C5 | C6 | 175.0° | 172.9° |
| CM | N4 | C5 | H51 | 65.0° | 52.8° |
| CM | N4 | C5 | H52 | 55.0° | 67.3° |
| C5 | N4 | CM | HM1 | 47.7° | 64.3° |
| C5 | N4 | CM | HM2 | 167.7° | 55.7° |
| C5 | N4 | CM | HM3 | 72.3° | 175.7° |
| N4 | C5 | C6 | H51 | 120.0° | 120.1° |
| N4 | C5 | C6 | H52 | 120.0° | 120.0° |
| N4 | C5 | H51 | H52 | 118.8° | 120.1° |
| N4 | C5 | C6 | H61 | 178.7° | 173.4° |
| N4 | C5 | C6 | H62 | 58.6° | 66.2° |
| HM1 | CM | HM2 | HM3 | 120.0° | 119.9° |
| C6 | C5 | H51 | H52 | 118.8° | 119.8° |
| C5 | C6 | H61 | H62 | 120.7° | 120.2° |
| H51 | C5 | C6 | H61 | 58.7° | 66.5° |
| H51 | C5 | C6 | H62 | 61.3° | 53.9° |
| H52 | C5 | C6 | H61 | 61.4° | 53.4° |
| H52 | C5 | C6 | H62 | 178.6° | 173.9° |
