NSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| N2 | C3 | sing | 1.47Å | 1.27Å | |
| C3 | C2 | sing | 1.53Å | 1.49Å | |
| C4 | N2 | sing | 1.47Å | 1.27Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C6 | N3 | sing | 1.47Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| N3 | HN3A | sing | 1.01Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 113.1° | 109.5° |
| N1 | C1 | H1 | 108.3° | 109.5° |
| N1 | C1 | H1A | 108.3° | 109.5° |
| C1 | N1 | HN1 | 109.5° | 111.0° |
| C1 | N1 | HN1A | 109.5° | 111.0° |
| C1 | C2 | C3 | 113.3° | 109.4° |
| C2 | C1 | H1 | 108.3° | 109.5° |
| C2 | C1 | H1A | 108.3° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| C1 | C2 | H2A | 108.2° | 109.4° |
| N2 | C3 | C2 | 120.1° | 109.4° |
| C3 | N2 | C4 | 126.6° | 111.0° |
| C3 | N2 | H7 | 104.1° | 111.0° |
| N2 | C3 | H3 | 106.1° | 109.4° |
| N2 | C3 | H3A | 106.1° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C3 | C2 | H2A | 108.2° | 109.5° |
| C2 | C3 | H3 | 106.1° | 109.5° |
| C2 | C3 | H3A | 106.1° | 109.5° |
| N2 | C4 | C5 | 115.4° | 109.4° |
| C4 | N2 | H7 | 104.1° | 111.0° |
| N2 | C4 | H4 | 107.5° | 109.4° |
| N2 | C4 | H17 | 107.6° | 109.5° |
| C4 | C5 | C6 | 111.6° | 109.4° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | H5A | 108.8° | 109.5° |
| C5 | C4 | H4 | 107.6° | 109.5° |
| C5 | C4 | H17 | 107.6° | 109.5° |
| N3 | C6 | C5 | 108.0° | 109.5° |
| C6 | N3 | HN3 | 109.5° | 111.0° |
| C6 | N3 | HN3A | 109.5° | 111.0° |
| N3 | C6 | H6 | 110.0° | 109.5° |
| N3 | C6 | H6A | 110.0° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H5A | 108.8° | 109.4° |
| C5 | C6 | H6 | 110.0° | 109.5° |
| C5 | C6 | H6A | 110.0° | 109.5° |
| H1 | C1 | H1A | 110.6° | 109.4° |
| HN1 | N1 | HN1A | 109.5° | 111.0° |
| H2 | C2 | H2A | 110.7° | 109.5° |
| H3 | C3 | H3A | 112.7° | 109.5° |
| HN3 | N3 | HN3A | 109.4° | 111.0° |
| H5 | C5 | H5A | 110.1° | 109.5° |
| H6 | C6 | H6A | 109.0° | 109.4° |
| H4 | C4 | H17 | 111.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 120.0° | 120.1° |
| N1 | C1 | C2 | H1A | 120.0° | 120.0° |
| N1 | C1 | C2 | C3 | 158.0° | 180.0° |
| N1 | C1 | H1 | H1A | 118.5° | 120.0° |
| C1 | N1 | HN1 | HN1A | 120.0° | 123.9° |
| N1 | C1 | C2 | H2 | 38.0° | 60.0° |
| N1 | C1 | C2 | H2A | 82.0° | 60.0° |
| C1 | C2 | C3 | N2 | 80.7° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 119.9° |
| C2 | C1 | H1 | H1A | 118.5° | 119.9° |
| C2 | C1 | N1 | HN1 | 180.0° | 180.0° |
| C2 | C1 | N1 | HN1A | 60.0° | 56.0° |
| C1 | C2 | H2 | H2A | 118.4° | 120.0° |
| C1 | C2 | C3 | H3 | 159.3° | 60.0° |
| C1 | C2 | C3 | H3A | 39.3° | 60.1° |
| N2 | C3 | C2 | H3 | 120.0° | 119.9° |
| N2 | C3 | C2 | H3A | 120.0° | 120.0° |
| C3 | N2 | C4 | H7 | 120.0° | 123.9° |
| C3 | N2 | C4 | C5 | 179.1° | 180.0° |
| N2 | C3 | C2 | H2 | 159.3° | 60.1° |
| N2 | C3 | C2 | H2A | 39.3° | 60.0° |
| N2 | C3 | H3 | H3A | 115.6° | 120.0° |
| C3 | N2 | C4 | H4 | 60.9° | 60.0° |
| C3 | N2 | C4 | H17 | 59.1° | 60.0° |
| C2 | C3 | N2 | C4 | 1.1° | 180.0° |
| C3 | C2 | C1 | H1 | 82.0° | 60.0° |
| C3 | C2 | C1 | H1A | 38.0° | 60.0° |
| C3 | C2 | H2 | H2A | 118.4° | 120.1° |
| C2 | C3 | N2 | H7 | 118.9° | 56.1° |
| C2 | C3 | H3 | H3A | 115.7° | 120.1° |
| N2 | C4 | C5 | H4 | 120.0° | 119.9° |
| N2 | C4 | C5 | H17 | 120.0° | 120.0° |
| N2 | C4 | C5 | C6 | 167.4° | 180.0° |
| C4 | N2 | C3 | H3 | 118.9° | 60.0° |
| C4 | N2 | C3 | H3A | 121.1° | 60.0° |
| N2 | C4 | C5 | H5 | 72.6° | 60.1° |
| N2 | C4 | C5 | H5A | 47.4° | 60.0° |
| N2 | C4 | H4 | H17 | 117.6° | 120.0° |
| C4 | C5 | C6 | N3 | 95.9° | 180.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C5 | C4 | N2 | H7 | 59.1° | 56.1° |
| C4 | C5 | H5 | H5A | 119.1° | 120.1° |
| C4 | C5 | C6 | H6 | 24.0° | 60.0° |
| C4 | C5 | C6 | H6A | 144.1° | 60.0° |
| C5 | C4 | H4 | H17 | 117.6° | 120.1° |
| N3 | C6 | C5 | H6 | 120.0° | 120.0° |
| N3 | C6 | C5 | H6A | 120.0° | 120.1° |
| C6 | N3 | HN3 | HN3A | 120.0° | 123.9° |
| N3 | C6 | C5 | H5 | 24.1° | 60.0° |
| N3 | C6 | C5 | H5A | 144.0° | 60.0° |
| N3 | C6 | H6 | H6A | 120.6° | 120.0° |
| C5 | C6 | N3 | HN3 | 180.0° | 56.0° |
| C5 | C6 | N3 | HN3A | 60.0° | 180.0° |
| C6 | C5 | H5 | H5A | 119.1° | 120.0° |
| C5 | C6 | H6 | H6A | 120.6° | 120.0° |
| C6 | C5 | C4 | H4 | 47.4° | 60.0° |
| C6 | C5 | C4 | H17 | 72.6° | 60.1° |
| H1 | C1 | N1 | HN1 | 60.0° | 60.0° |
| H1 | C1 | N1 | HN1A | 60.0° | 64.0° |
| H1 | C1 | C2 | H2 | 158.0° | 180.0° |
| H1 | C1 | C2 | H2A | 38.0° | 60.0° |
| H1A | C1 | N1 | HN1 | 60.0° | 60.0° |
| H1A | C1 | N1 | HN1A | 180.0° | 176.0° |
| H1A | C1 | C2 | H2 | 82.0° | 60.0° |
| H1A | C1 | C2 | H2A | 158.0° | 180.0° |
| H2 | C2 | C3 | H3 | 39.3° | 180.0° |
| H2 | C2 | C3 | H3A | 80.7° | 59.9° |
| H2A | C2 | C3 | H3 | 80.7° | 59.9° |
| H2A | C2 | C3 | H3A | 159.3° | 180.0° |
| H7 | N2 | C3 | H3 | 121.1° | 176.1° |
| H7 | N2 | C3 | H3A | 1.1° | 63.9° |
| H7 | N2 | C4 | H4 | 179.1° | 176.1° |
| H7 | N2 | C4 | H17 | 60.9° | 63.9° |
| HN3 | N3 | C6 | H6 | 60.0° | 176.0° |
| HN3 | N3 | C6 | H6A | 60.0° | 64.0° |
| HN3A | N3 | C6 | H6 | 60.0° | 60.0° |
| HN3A | N3 | C6 | H6A | 180.0° | 60.0° |
| H5 | C5 | C6 | H6 | 144.1° | 60.0° |
| H5 | C5 | C6 | H6A | 95.9° | 180.0° |
| H5 | C5 | C4 | H4 | 167.4° | 180.0° |
| H5 | C5 | C4 | H17 | 47.4° | 59.9° |
| H5A | C5 | C6 | H6 | 96.0° | 180.0° |
| H5A | C5 | C6 | H6A | 24.0° | 60.0° |
| H5A | C5 | C4 | H4 | 72.6° | 59.9° |
| H5A | C5 | C4 | H17 | 167.4° | 180.0° |
