IBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C2 | sing | 1.53Å | 1.49Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | N | sing | 1.47Å | 1.26Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| 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) |
| C2 | C4 | H41 | 109.5° | 109.5° |
| C2 | C4 | H42 | 109.5° | 109.5° |
| C2 | C4 | H43 | 109.5° | 109.4° |
| C4 | C2 | C3 | 106.2° | 109.5° |
| C4 | C2 | C1 | 93.5° | 109.5° |
| C4 | C2 | H2 | 120.5° | 109.4° |
| H41 | C4 | H42 | 109.4° | 109.5° |
| H41 | C4 | H43 | 109.5° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.5° |
| C3 | C2 | C1 | 108.5° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.4° |
| C2 | C3 | H32 | 109.5° | 109.5° |
| C2 | C3 | H33 | 109.5° | 109.4° |
| C1 | C2 | H2 | 118.6° | 109.5° |
| C2 | C1 | N | 109.4° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.4° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| N | C1 | H11 | 109.5° | 109.5° |
| N | C1 | H12 | 109.5° | 109.5° |
| C1 | N | HN1 | 109.5° | 111.0° |
| C1 | N | HN2 | 109.5° | 111.0° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| HN1 | N | HN2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C4 | H41 | H42 | 120.0° | 120.1° |
| C2 | C4 | H41 | H43 | 120.0° | 119.9° |
| C2 | C4 | H42 | H43 | 120.0° | 120.0° |
| C4 | C2 | C3 | C1 | 99.5° | 120.0° |
| C4 | C2 | C3 | H2 | 130.7° | 120.0° |
| C4 | C2 | C1 | H2 | 127.8° | 119.9° |
| C4 | C2 | C3 | H31 | 138.5° | 60.0° |
| C4 | C2 | C3 | H32 | 18.5° | 180.0° |
| C4 | C2 | C3 | H33 | 101.5° | 59.9° |
| C4 | C2 | C1 | N | 177.8° | 174.9° |
| C4 | C2 | C1 | H11 | 57.8° | 65.1° |
| C4 | C2 | C1 | H12 | 62.1° | 55.0° |
| H41 | C4 | H42 | H43 | 120.0° | 120.0° |
| H41 | C4 | C2 | C3 | 90.1° | 60.0° |
| H41 | C4 | C2 | C1 | 159.5° | 180.0° |
| H41 | C4 | C2 | H2 | 33.1° | 60.0° |
| H42 | C4 | C2 | C3 | 29.9° | 180.0° |
| H42 | C4 | C2 | C1 | 80.6° | 60.0° |
| H42 | C4 | C2 | H2 | 153.1° | 60.0° |
| H43 | C4 | C2 | C3 | 149.9° | 60.0° |
| H43 | C4 | C2 | C1 | 39.4° | 60.0° |
| H43 | C4 | C2 | H2 | 86.9° | 180.0° |
| C3 | C2 | C1 | H2 | 123.7° | 120.0° |
| C2 | C3 | H31 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H33 | 120.0° | 119.9° |
| C2 | C3 | H32 | H33 | 120.0° | 120.0° |
| C3 | C2 | C1 | N | 73.7° | 65.0° |
| C3 | C2 | C1 | H11 | 166.3° | 55.0° |
| C3 | C2 | C1 | H12 | 46.3° | 175.0° |
| C1 | C2 | C3 | H31 | 39.0° | 60.0° |
| C1 | C2 | C3 | H32 | 81.0° | 60.0° |
| C1 | C2 | C3 | H33 | 159.0° | 180.0° |
| C2 | C1 | N | H11 | 120.0° | 120.0° |
| C2 | C1 | N | H12 | 120.1° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | N | HN1 | 166.5° | 56.1° |
| C2 | C1 | N | HN2 | 46.5° | 180.0° |
| H2 | C2 | C3 | H31 | 90.8° | 179.9° |
| H2 | C2 | C3 | H32 | 149.2° | 60.0° |
| H2 | C2 | C3 | H33 | 29.2° | 60.0° |
| H2 | C2 | C1 | N | 50.0° | 55.0° |
| H2 | C2 | C1 | H11 | 70.0° | 175.0° |
| H2 | C2 | C1 | H12 | 170.1° | 65.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| N | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | N | HN1 | HN2 | 120.0° | 123.9° |
| H11 | C1 | N | HN1 | 73.5° | 63.9° |
| H11 | C1 | N | HN2 | 166.5° | 60.0° |
| H12 | C1 | N | HN1 | 46.4° | 176.0° |
| H12 | C1 | N | HN2 | 73.6° | 60.1° |
