AMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | C6 | sing | 1.53Å | 1.50Å | |
| C1 | CM | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| CM | N | sing | 1.47Å | 1.45Å | |
| CM | HM1 | sing | 1.09Å | 1.12Å | |
| CM | HM2 | sing | 1.09Å | 1.11Å | |
| N | HN1 | sing | 1.01Å | 1.05Å | |
| N | HN2 | sing | 1.01Å | 1.04Å | |
| N | HN3 | sing | 1.01Å | 1.05Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 107.3° | 109.5° |
| C2 | C1 | CM | 110.5° | 109.5° |
| C2 | C1 | H1 | 110.4° | 109.4° |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | H21 | 111.8° | 109.5° |
| C1 | C2 | H22 | 111.8° | 109.5° |
| C6 | C1 | CM | 110.1° | 109.5° |
| C6 | C1 | H1 | 110.8° | 109.5° |
| C1 | C6 | C5 | 114.0° | 109.5° |
| C1 | C6 | H61 | 110.6° | 109.5° |
| C1 | C6 | H62 | 110.5° | 109.5° |
| CM | C1 | H1 | 107.6° | 109.5° |
| C1 | CM | N | 112.6° | 109.5° |
| C1 | CM | HM1 | 111.1° | 109.5° |
| C1 | CM | HM2 | 111.1° | 109.5° |
| C3 | C2 | H21 | 111.8° | 109.4° |
| C3 | C2 | H22 | 111.8° | 109.5° |
| C2 | C3 | C4 | 110.0° | 109.5° |
| C2 | C3 | H31 | 112.0° | 109.4° |
| C2 | C3 | H32 | 112.0° | 109.5° |
| H21 | C2 | H22 | 98.6° | 109.5° |
| C4 | C3 | H31 | 112.0° | 109.4° |
| C4 | C3 | H32 | 112.0° | 109.5° |
| C3 | C4 | C5 | 111.9° | 109.5° |
| C3 | C4 | H41 | 111.3° | 109.5° |
| C3 | C4 | H42 | 111.3° | 109.4° |
| H31 | C3 | H32 | 98.5° | 109.5° |
| C5 | C4 | H41 | 111.3° | 109.5° |
| C5 | C4 | H42 | 111.4° | 109.5° |
| C4 | C5 | C6 | 109.0° | 109.5° |
| C4 | C5 | H51 | 112.4° | 109.5° |
| C4 | C5 | H52 | 112.4° | 109.5° |
| H41 | C4 | H42 | 99.0° | 109.5° |
| C6 | C5 | H51 | 112.4° | 109.4° |
| C6 | C5 | H52 | 112.4° | 109.5° |
| C5 | C6 | H61 | 110.6° | 109.5° |
| C5 | C6 | H62 | 110.6° | 109.4° |
| H51 | C5 | H52 | 98.1° | 109.5° |
| H61 | C6 | H62 | 99.7° | 109.5° |
| N | CM | HM1 | 111.1° | 109.4° |
| N | CM | HM2 | 111.1° | 109.5° |
| CM | N | HN1 | 112.0° | 109.5° |
| CM | N | HN2 | 115.4° | 109.5° |
| CM | N | HN3 | 111.7° | 109.4° |
| HM1 | CM | HM2 | 99.2° | 109.5° |
| HN1 | N | HN2 | 106.0° | 109.5° |
| HN1 | N | HN3 | 101.4° | 109.5° |
| HN2 | N | HN3 | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | CM | 120.4° | 120.0° |
| C2 | C1 | C6 | H1 | 120.7° | 119.9° |
| C2 | C1 | CM | H1 | 120.6° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.7° | 120.0° |
| C1 | C2 | C3 | C4 | 60.2° | 60.0° |
| C1 | C2 | C3 | H31 | 174.6° | 60.0° |
| C1 | C2 | C3 | H32 | 65.1° | 180.0° |
| C2 | C1 | C6 | C5 | 60.8° | 59.9° |
| C2 | C1 | C6 | H61 | 173.9° | 180.0° |
| C2 | C1 | C6 | H62 | 64.5° | 60.0° |
| C2 | C1 | CM | N | 78.8° | 65.0° |
| C2 | C1 | CM | HM1 | 46.5° | 175.0° |
| C2 | C1 | CM | HM2 | 155.9° | 55.0° |
| C6 | C1 | CM | H1 | 120.9° | 120.1° |
| C6 | C1 | C2 | C3 | 62.0° | 59.9° |
| C6 | C1 | C2 | H21 | 63.2° | 60.0° |
| C6 | C1 | C2 | H22 | 172.7° | 180.0° |
| C1 | C6 | C5 | C4 | 55.3° | 60.0° |
| C1 | C6 | C5 | H61 | 125.3° | 120.0° |
| C1 | C6 | C5 | H62 | 125.2° | 120.0° |
| C1 | C6 | C5 | H51 | 179.4° | 60.0° |
| C1 | C6 | C5 | H52 | 69.9° | 180.0° |
| C1 | C6 | H61 | H62 | 116.4° | 120.0° |
| C6 | C1 | CM | N | 162.8° | 175.0° |
| C6 | C1 | CM | HM1 | 72.0° | 55.0° |
| C6 | C1 | CM | HM2 | 37.5° | 65.0° |
| CM | C1 | C2 | C3 | 177.8° | 180.0° |
| CM | C1 | C2 | H21 | 56.9° | 60.0° |
| CM | C1 | C2 | H22 | 52.5° | 60.0° |
| CM | C1 | C6 | C5 | 178.8° | 179.9° |
| CM | C1 | C6 | H61 | 53.5° | 60.0° |
| CM | C1 | C6 | H62 | 55.9° | 60.0° |
| C1 | CM | N | HM1 | 125.3° | 120.0° |
| C1 | CM | N | HM2 | 125.3° | 120.1° |
| C1 | CM | HM1 | HM2 | 116.9° | 120.0° |
| C1 | CM | N | HN1 | 175.1° | 59.9° |
| C1 | CM | N | HN2 | 63.5° | 180.0° |
| C1 | CM | N | HN3 | 62.1° | 60.1° |
| H1 | C1 | C2 | C3 | 58.9° | 60.0° |
| H1 | C1 | C2 | H21 | 175.9° | 180.0° |
| H1 | C1 | C2 | H22 | 66.4° | 60.0° |
| H1 | C1 | C6 | C5 | 59.9° | 60.0° |
| H1 | C1 | C6 | H61 | 65.4° | 60.1° |
| H1 | C1 | C6 | H62 | 174.9° | 179.9° |
| H1 | C1 | CM | N | 41.9° | 54.9° |
| H1 | C1 | CM | HM1 | 167.1° | 65.0° |
| H1 | C1 | CM | HM2 | 83.4° | 175.0° |
| C3 | C2 | H21 | H22 | 117.7° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 119.9° |
| C2 | C3 | C4 | H32 | 125.2° | 120.1° |
| C2 | C3 | H31 | H32 | 117.9° | 120.0° |
| C2 | C3 | C4 | C5 | 54.3° | 59.9° |
| C2 | C3 | C4 | H41 | 70.9° | 180.0° |
| C2 | C3 | C4 | H42 | 179.6° | 60.1° |
| H21 | C2 | C3 | C4 | 65.1° | 60.0° |
| H21 | C2 | C3 | H31 | 60.2° | 180.0° |
| H21 | C2 | C3 | H32 | 169.6° | 60.0° |
| H22 | C2 | C3 | C4 | 174.5° | 180.0° |
| H22 | C2 | C3 | H31 | 49.3° | 60.0° |
| H22 | C2 | C3 | H32 | 60.2° | 60.0° |
| C4 | C3 | H31 | H32 | 117.9° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.2° | 120.0° |
| C3 | C4 | C5 | C6 | 50.7° | 60.0° |
| C3 | C4 | C5 | H51 | 175.9° | 60.0° |
| C3 | C4 | C5 | H52 | 74.5° | 180.0° |
| H31 | C3 | C4 | C5 | 179.6° | 60.0° |
| H31 | C3 | C4 | H41 | 54.3° | 60.0° |
| H31 | C3 | C4 | H42 | 55.1° | 180.0° |
| H32 | C3 | C4 | C5 | 70.9° | 180.0° |
| H32 | C3 | C4 | H41 | 163.8° | 60.0° |
| H32 | C3 | C4 | H42 | 54.4° | 60.0° |
| C5 | C4 | H41 | H42 | 117.2° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 118.3° | 120.0° |
| C4 | C5 | C6 | H61 | 179.4° | 180.0° |
| C4 | C5 | C6 | H62 | 69.9° | 60.0° |
| H41 | C4 | C5 | C6 | 74.6° | 180.0° |
| H41 | C4 | C5 | H51 | 50.7° | 60.0° |
| H41 | C4 | C5 | H52 | 160.2° | 60.0° |
| H42 | C4 | C5 | C6 | 176.0° | 60.0° |
| H42 | C4 | C5 | H51 | 58.8° | 180.0° |
| H42 | C4 | C5 | H52 | 50.7° | 60.0° |
| C6 | C5 | H51 | H52 | 118.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.4° | 120.0° |
| H51 | C5 | C6 | H61 | 54.1° | 60.0° |
| H51 | C5 | C6 | H62 | 55.3° | 180.0° |
| H52 | C5 | C6 | H61 | 55.4° | 60.0° |
| H52 | C5 | C6 | H62 | 164.8° | 60.0° |
| N | CM | HM1 | HM2 | 117.0° | 120.0° |
| CM | N | HN1 | HN2 | 126.7° | 120.1° |
| CM | N | HN1 | HN3 | 119.2° | 119.9° |
| CM | N | HN2 | HN3 | 126.8° | 119.9° |
| HM1 | CM | N | HN1 | 59.6° | 60.1° |
| HM1 | CM | N | HN2 | 61.8° | 60.0° |
| HM1 | CM | N | HN3 | 172.6° | 180.0° |
| HM2 | CM | N | HN1 | 49.8° | 180.0° |
| HM2 | CM | N | HN2 | 171.2° | 60.0° |
| HM2 | CM | N | HN3 | 63.2° | 60.0° |
| HN1 | N | HN2 | HN3 | 108.6° | 120.0° |
