N4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.21Å | |
| C | CM | sing | 1.51Å | 1.49Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| N | C1 | sing | 1.40Å | 1.36Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | C12 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| CM | HM | sing | 1.09Å | 1.10Å | |
| CM | HMA | sing | 1.09Å | 1.10Å | |
| CM | HMB | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CM | 122.3° | 120.0° |
| O | C | N | 123.9° | 120.0° |
| CM | C | N | 113.8° | 120.0° |
| C | CM | HM | 109.5° | 109.5° |
| C | CM | HMA | 109.4° | 109.5° |
| C | CM | HMB | 109.4° | 109.5° |
| C | N | C1 | 126.0° | 120.0° |
| C | N | HN | 117.0° | 120.0° |
| N | C1 | C6 | 117.1° | 120.0° |
| N | C1 | C2 | 122.8° | 120.0° |
| C1 | N | HN | 117.0° | 120.0° |
| C6 | C1 | C2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | O4 | 119.6° | 120.0° |
| C4 | C5 | H5 | 119.7° | 119.9° |
| C3 | C4 | O4 | 120.7° | 120.0° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C4 | O4 | C12 | 120.1° | 117.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| O4 | C12 | C13 | 109.8° | 109.5° |
| O4 | C12 | H12 | 109.3° | 109.5° |
| O4 | C12 | H12A | 109.2° | 109.5° |
| C13 | C12 | H12 | 109.4° | 109.5° |
| C13 | C12 | H12A | 109.3° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.4° | 109.5° |
| C12 | C13 | H13B | 109.4° | 109.4° |
| HM | CM | HMA | 109.5° | 109.4° |
| HM | CM | HMB | 109.5° | 109.5° |
| HMA | CM | HMB | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.8° | 109.4° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CM | N | 179.1° | 179.7° |
| O | C | N | C1 | 0.2° | 4.6° |
| O | C | CM | HM | 93.9° | 0.0° |
| O | C | CM | HMA | 26.1° | 120.0° |
| O | C | CM | HMB | 146.1° | 120.0° |
| O | C | N | HN | 179.8° | 175.4° |
| CM | C | N | C1 | 179.3° | 175.1° |
| C | CM | HM | HMA | 120.0° | 120.0° |
| C | CM | HM | HMB | 120.0° | 120.0° |
| C | CM | HMA | HMB | 119.9° | 120.0° |
| CM | C | N | HN | 0.7° | 4.9° |
| C | N | C1 | HN | 180.0° | 180.0° |
| C | N | C1 | C6 | 179.8° | 35.1° |
| C | N | C1 | C2 | 0.3° | 145.2° |
| N | C | CM | HM | 85.3° | 179.7° |
| N | C | CM | HMA | 154.7° | 59.7° |
| N | C | CM | HMB | 34.7° | 60.3° |
| N | C1 | C6 | C2 | 179.9° | 179.7° |
| N | C1 | C6 | C5 | 179.7° | 180.0° |
| N | C1 | C2 | C3 | 179.9° | 179.7° |
| N | C1 | C6 | H6 | 0.3° | 0.0° |
| N | C1 | C2 | H2 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.6° |
| C6 | C1 | N | HN | 0.2° | 144.9° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C2 | C1 | N | HN | 179.7° | 34.8° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C1 | C2 | C3 | H3 | 179.4° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | O4 | 179.9° | 180.0° |
| C5 | C4 | C3 | O4 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.3° |
| C5 | C4 | O4 | C12 | 80.1° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C3 | C4 | O4 | C12 | 99.8° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.5° | 179.7° |
| O4 | C4 | C3 | C2 | 179.5° | 179.7° |
| C4 | O4 | C12 | C13 | 70.7° | 180.0° |
| O4 | C4 | C5 | H5 | 0.1° | 0.0° |
| O4 | C4 | C3 | H3 | 0.5° | 0.0° |
| C4 | O4 | C12 | H12 | 49.4° | 60.0° |
| C4 | O4 | C12 | H12A | 169.5° | 60.0° |
| O4 | C12 | C13 | H12 | 120.0° | 120.0° |
| O4 | C12 | C13 | H12A | 119.8° | 120.1° |
| O4 | C12 | H12 | H12A | 119.8° | 120.0° |
| O4 | C12 | C13 | H13 | 17.9° | 180.0° |
| O4 | C12 | C13 | H13A | 102.1° | 60.0° |
| O4 | C12 | C13 | H13B | 137.9° | 60.0° |
| C13 | C12 | H12 | H12A | 119.9° | 119.9° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 119.9° |
| HM | CM | HMA | HMB | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 0.3° | 0.0° |
| H3 | C3 | C2 | H2 | 0.5° | 0.1° |
| H12 | C12 | C13 | H13 | 137.9° | 60.0° |
| H12 | C12 | C13 | H13A | 17.9° | 180.0° |
| H12 | C12 | C13 | H13B | 102.1° | 60.1° |
| H12A | C12 | C13 | H13 | 101.9° | 59.9° |
| H12A | C12 | C13 | H13A | 138.1° | 60.1° |
| H12A | C12 | C13 | H13B | 18.1° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
