A1ISO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C6 | 113.3° | 109.4° |
| C7 | N1 | H1 | 109.5° | 111.0° |
| C7 | N1 | H2 | 109.5° | 111.0° |
| N1 | C7 | H13 | 108.5° | 109.5° |
| N1 | C7 | H14 | 108.5° | 109.5° |
| C7 | C6 | C5 | 111.3° | 109.4° |
| C7 | C6 | H11 | 109.0° | 109.5° |
| C7 | C6 | H12 | 109.0° | 109.5° |
| C6 | C7 | H13 | 108.5° | 109.5° |
| C6 | C7 | H14 | 108.5° | 109.5° |
| C6 | C5 | C4 | 117.0° | 109.4° |
| C6 | C5 | H10 | 107.6° | 109.5° |
| C5 | C6 | H11 | 109.0° | 109.5° |
| C5 | C6 | H12 | 109.0° | 109.5° |
| C6 | C5 | H17 | 107.6° | 109.5° |
| C5 | C4 | C3 | 115.1° | 109.5° |
| C5 | C4 | H9 | 108.0° | 109.5° |
| C4 | C5 | H10 | 107.5° | 109.5° |
| C5 | C4 | H16 | 108.0° | 109.5° |
| C4 | C5 | H17 | 107.6° | 109.5° |
| C4 | C3 | C2 | 117.2° | 109.5° |
| C4 | C3 | H8 | 107.5° | 109.5° |
| C3 | C4 | H9 | 108.1° | 109.5° |
| C4 | C3 | H15 | 107.5° | 109.5° |
| C3 | C4 | H16 | 108.1° | 109.4° |
| C3 | C2 | C1 | 116.7° | 109.5° |
| C3 | C2 | H7 | 107.6° | 109.5° |
| C2 | C3 | H8 | 107.5° | 109.5° |
| C3 | C2 | H3 | 107.6° | 109.5° |
| C2 | C3 | H15 | 107.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 107.6° | 109.5° |
| C1 | C2 | H3 | 107.6° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.1° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H7 | C2 | H3 | 109.5° | 109.4° |
| H8 | C3 | H15 | 109.5° | 109.4° |
| H9 | C4 | H16 | 109.5° | 109.5° |
| H10 | C5 | H17 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C6 | H13 | 120.6° | 120.0° |
| N1 | C7 | C6 | H14 | 120.6° | 120.0° |
| N1 | C7 | C6 | C5 | 151.0° | 180.0° |
| C7 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C7 | C6 | H11 | 30.7° | 60.0° |
| N1 | C7 | C6 | H12 | 88.7° | 60.0° |
| N1 | C7 | H13 | H14 | 118.2° | 120.0° |
| C7 | C6 | C5 | H11 | 120.3° | 120.0° |
| C7 | C6 | C5 | H12 | 120.3° | 120.0° |
| C7 | C6 | C5 | C4 | 171.4° | 180.0° |
| C6 | C7 | N1 | H1 | 180.0° | 180.0° |
| C6 | C7 | N1 | H2 | 60.0° | 56.0° |
| C7 | C6 | C5 | H10 | 67.6° | 60.0° |
| C7 | C6 | H11 | H12 | 119.2° | 120.0° |
| C6 | C7 | H13 | H14 | 118.3° | 120.1° |
| C7 | C6 | C5 | H17 | 50.3° | 60.0° |
| C6 | C5 | C4 | H10 | 121.1° | 120.0° |
| C6 | C5 | C4 | H17 | 121.1° | 120.0° |
| C6 | C5 | C4 | C3 | 176.3° | 180.0° |
| C6 | C5 | C4 | H9 | 62.9° | 60.0° |
| C6 | C5 | H10 | H17 | 116.6° | 120.0° |
| C5 | C6 | H11 | H12 | 119.2° | 120.0° |
| C5 | C6 | C7 | H13 | 88.5° | 60.0° |
| C5 | C6 | C7 | H14 | 30.4° | 60.0° |
| C6 | C5 | C4 | H16 | 55.5° | 60.0° |
| C5 | C4 | C3 | H9 | 120.8° | 120.0° |
| C5 | C4 | C3 | H16 | 120.8° | 120.0° |
| C5 | C4 | C3 | C2 | 77.1° | 180.0° |
| C5 | C4 | C3 | H8 | 161.8° | 60.0° |
| C5 | C4 | H9 | H16 | 117.4° | 120.0° |
| C4 | C5 | H10 | H17 | 116.6° | 120.0° |
| C4 | C5 | C6 | H11 | 51.1° | 60.0° |
| C4 | C5 | C6 | H12 | 68.3° | 60.0° |
| C5 | C4 | C3 | H15 | 44.0° | 60.0° |
| C4 | C3 | C2 | H8 | 121.1° | 120.0° |
| C4 | C3 | C2 | H15 | 121.1° | 120.0° |
| C4 | C3 | C2 | C1 | 169.9° | 180.0° |
| C4 | C3 | C2 | H7 | 48.9° | 60.0° |
| C4 | C3 | H8 | H15 | 116.5° | 120.0° |
| C3 | C4 | H9 | H16 | 117.5° | 120.0° |
| C3 | C4 | C5 | H10 | 55.2° | 60.0° |
| C4 | C3 | C2 | H3 | 69.1° | 60.0° |
| C3 | C4 | C5 | H17 | 62.6° | 60.0° |
| C3 | C2 | C1 | H7 | 121.0° | 120.0° |
| C3 | C2 | C1 | H3 | 121.0° | 120.0° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C3 | C2 | H7 | H3 | 116.7° | 120.0° |
| C2 | C3 | H8 | H15 | 116.5° | 120.0° |
| C2 | C3 | C4 | H9 | 43.7° | 60.0° |
| C2 | C3 | C4 | H16 | 162.1° | 60.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | H7 | H3 | 116.7° | 120.0° |
| C1 | C2 | C3 | H8 | 69.0° | 60.0° |
| C1 | C2 | C3 | H15 | 48.8° | 60.0° |
| H1 | N1 | C7 | H13 | 59.5° | 60.0° |
| H1 | N1 | C7 | H14 | 59.4° | 60.0° |
| H2 | N1 | C7 | H13 | 60.6° | 64.0° |
| H2 | N1 | C7 | H14 | 179.4° | 176.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H4 | C1 | C2 | H7 | 59.0° | 60.0° |
| H4 | C1 | C2 | H3 | 59.0° | 60.0° |
| H5 | C1 | C2 | H7 | 179.0° | 60.0° |
| H5 | C1 | C2 | H3 | 61.0° | 180.0° |
| H6 | C1 | C2 | H7 | 61.1° | 180.0° |
| H6 | C1 | C2 | H3 | 179.0° | 60.1° |
| H7 | C2 | C3 | H8 | 170.0° | 180.0° |
| H7 | C2 | C3 | H15 | 72.3° | 60.0° |
| H8 | C3 | C4 | H9 | 77.4° | 180.0° |
| H8 | C3 | C2 | H3 | 52.1° | 60.0° |
| H8 | C3 | C4 | H16 | 41.0° | 60.0° |
| H9 | C4 | C5 | H10 | 176.0° | 180.0° |
| H9 | C4 | C3 | H15 | 164.8° | 60.1° |
| H9 | C4 | C5 | H17 | 58.2° | 60.0° |
| H10 | C5 | C6 | H11 | 172.2° | NaN° |
| H10 | C5 | C6 | H12 | 52.7° | 60.0° |
| H10 | C5 | C4 | H16 | 65.6° | 60.0° |
| H11 | C6 | C7 | H13 | 151.3° | 60.0° |
| H11 | C6 | C7 | H14 | 89.8° | 180.0° |
| H11 | C6 | C5 | H17 | 70.0° | 60.0° |
| H12 | C6 | C7 | H13 | 31.8° | 180.0° |
| H12 | C6 | C7 | H14 | 150.7° | 60.0° |
| H12 | C6 | C5 | H17 | 170.6° | 180.0° |
| H3 | C2 | C3 | H15 | 169.8° | 180.0° |
| H15 | C3 | C4 | H16 | 76.9° | 180.0° |
| H16 | C4 | C5 | H17 | 176.5° | 180.0° |
