NEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.34Å | 1.41Å | |
| N1 | C4 | sing | 1.35Å | 1.44Å | |
| N1 | C5 | sing | 1.46Å | 1.50Å | |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| O2 | C4 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.34Å | 1.31Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.48Å | 1.51Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 109.1° | 109.6° |
| C1 | N1 | C5 | 125.1° | 125.2° |
| N1 | C1 | O1 | 124.3° | 125.7° |
| N1 | C1 | C2 | 106.2° | 108.4° |
| C4 | N1 | C5 | 125.8° | 125.1° |
| N1 | C4 | O2 | 125.1° | 125.9° |
| N1 | C4 | C3 | 105.7° | 108.3° |
| N1 | C5 | C6 | 110.3° | 109.5° |
| N1 | C5 | H51 | 109.0° | 109.5° |
| N1 | C5 | H52 | 109.2° | 109.5° |
| O1 | C1 | C2 | 129.4° | 125.9° |
| O2 | C4 | C3 | 129.1° | 125.8° |
| C1 | C2 | C3 | 109.8° | 106.8° |
| C1 | C2 | H21 | 125.1° | 126.6° |
| C3 | C2 | H21 | 125.1° | 126.6° |
| C2 | C3 | C4 | 109.2° | 106.8° |
| C2 | C3 | H31 | 125.4° | 126.6° |
| C4 | C3 | H31 | 125.4° | 126.6° |
| C6 | C5 | H51 | 109.0° | 109.5° |
| C6 | C5 | H52 | 109.2° | 109.4° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.4° |
| H51 | C5 | H52 | 110.2° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.4° |
| H62 | C6 | H63 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C4 | C5 | 179.9° | 179.8° |
| N1 | C1 | O1 | C2 | 179.9° | 180.0° |
| C1 | N1 | C4 | O2 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C1 | C2 | H21 | 179.9° | 180.0° |
| C1 | N1 | C4 | C3 | 0.1° | 0.3° |
| C1 | N1 | C5 | C6 | 92.7° | 90.0° |
| C1 | N1 | C5 | H51 | 26.9° | 30.0° |
| C1 | N1 | C5 | H52 | 147.3° | 150.0° |
| C4 | N1 | C1 | O1 | 180.0° | 179.8° |
| N1 | C4 | O2 | C3 | 180.0° | 179.6° |
| C4 | N1 | C1 | C2 | 0.1° | 0.2° |
| N1 | C4 | C3 | C2 | 0.0° | 0.4° |
| N1 | C4 | C3 | H31 | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 87.5° | 90.3° |
| C4 | N1 | C5 | H51 | 152.9° | 149.7° |
| C4 | N1 | C5 | H52 | 32.5° | 29.7° |
| C5 | N1 | C1 | O1 | 0.1° | 0.0° |
| C5 | N1 | C4 | O2 | 0.1° | 0.2° |
| C5 | N1 | C1 | C2 | 179.9° | 180.0° |
| C5 | N1 | C4 | C3 | 179.9° | 179.9° |
| N1 | C5 | C6 | H51 | 119.6° | 120.0° |
| N1 | C5 | C6 | H52 | 120.0° | 120.0° |
| N1 | C5 | H51 | H52 | 119.8° | 120.1° |
| N1 | C5 | C6 | H61 | 131.0° | 180.0° |
| N1 | C5 | C6 | H62 | 11.0° | 59.9° |
| N1 | C5 | C6 | H63 | 109.0° | 60.0° |
| O1 | C1 | C2 | C3 | 180.0° | 180.0° |
| O1 | C1 | C2 | H21 | 0.0° | 0.0° |
| O2 | C4 | C3 | C2 | 180.0° | 180.0° |
| O2 | C4 | C3 | H31 | 0.0° | 0.2° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.2° |
| C1 | C2 | C3 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.8° |
| H21 | C2 | C3 | C4 | 180.0° | 179.8° |
| H21 | C2 | C3 | H31 | 0.0° | 0.0° |
| C6 | C5 | H51 | H52 | 119.8° | 119.9° |
| C5 | C6 | H61 | H62 | 120.0° | 120.1° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 119.9° |
| H51 | C5 | C6 | H61 | 109.4° | 60.0° |
| H51 | C5 | C6 | H62 | 130.6° | 60.1° |
| H51 | C5 | C6 | H63 | 10.6° | 180.0° |
| H52 | C5 | C6 | H61 | 11.0° | 60.0° |
| H52 | C5 | C6 | H62 | 109.0° | 179.9° |
| H52 | C5 | C6 | H63 | 131.0° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
