IRS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | C4 | doub | 1.31Å | 1.36Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 110.9° |
| N1 | C1 | C2 | 110.1° | 109.5° |
| N1 | C1 | H2 | 109.2° | 109.4° |
| N1 | C1 | H3 | 109.3° | 109.5° |
| C1 | N1 | H9 | 109.5° | 111.0° |
| H1 | N1 | H9 | 109.4° | 111.0° |
| C2 | C1 | H2 | 109.3° | 109.5° |
| C2 | C1 | H3 | 109.2° | 109.4° |
| C1 | C2 | C3 | 116.8° | 120.0° |
| C1 | C2 | C4 | 119.1° | 120.0° |
| H2 | C1 | H3 | 109.7° | 109.5° |
| C3 | C2 | C4 | 124.1° | 119.9° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.4° |
| C2 | C4 | H7 | 120.0° | 120.0° |
| C2 | C4 | H8 | 120.0° | 120.0° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H9 | 120.0° | 123.9° |
| N1 | C1 | C2 | H2 | 120.0° | 120.0° |
| N1 | C1 | C2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 119.7° | 120.0° |
| N1 | C1 | C2 | C3 | 64.7° | 85.0° |
| N1 | C1 | C2 | C4 | 115.4° | 95.0° |
| H1 | N1 | C1 | C2 | 180.0° | 56.1° |
| H1 | N1 | C1 | H2 | 60.0° | 176.1° |
| H1 | N1 | C1 | H3 | 60.0° | 63.9° |
| C2 | C1 | H2 | H3 | 119.7° | 120.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 89.9° |
| C1 | C2 | C3 | H5 | 60.0° | 150.0° |
| C1 | C2 | C3 | H6 | 60.0° | 30.0° |
| C1 | C2 | C4 | H7 | 179.8° | 0.0° |
| C1 | C2 | C4 | H8 | 0.2° | 180.0° |
| C2 | C1 | N1 | H9 | 60.0° | 180.0° |
| H2 | C1 | C2 | C3 | 175.3° | 155.0° |
| H2 | C1 | C2 | C4 | 4.6° | 25.0° |
| H2 | C1 | N1 | H9 | 60.0° | 60.0° |
| H3 | C1 | C2 | C3 | 55.3° | 35.0° |
| H3 | C1 | C2 | C4 | 124.6° | 145.0° |
| H3 | C1 | N1 | H9 | 180.0° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 119.9° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H7 | 0.0° | 179.9° |
| C3 | C2 | C4 | H8 | 180.0° | 0.0° |
| C4 | C2 | C3 | H4 | 0.2° | 90.0° |
| C4 | C2 | C3 | H5 | 119.8° | 30.0° |
| C4 | C2 | C3 | H6 | 120.2° | 150.0° |
| C2 | C4 | H7 | H8 | 180.0° | 179.9° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
