RE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| N1 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.35Å | |
| C4 | N | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | N | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N3 | sing | 1.39Å | 1.36Å | |
| N3 | C5 | sing | 1.46Å | 1.44Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | N4 | 123.3° | 120.8° |
| C9 | C8 | C7 | 118.1° | 119.1° |
| C9 | C8 | H4 | 120.9° | 120.4° |
| C8 | C9 | H7 | 118.4° | 119.6° |
| C9 | N4 | C10 | 117.2° | 121.8° |
| N4 | C9 | H7 | 118.3° | 119.7° |
| C8 | C7 | C6 | 120.1° | 118.4° |
| C8 | C7 | H3 | 120.0° | 120.8° |
| C7 | C8 | H4 | 120.9° | 120.4° |
| N4 | C10 | C6 | 124.3° | 120.8° |
| N4 | C10 | H8 | 117.9° | 119.6° |
| C7 | C6 | C10 | 116.9° | 119.2° |
| C7 | C6 | C5 | 122.2° | 120.4° |
| C6 | C7 | H3 | 120.0° | 120.8° |
| C10 | C6 | C5 | 120.8° | 120.4° |
| C6 | C10 | H8 | 117.9° | 119.6° |
| C | C1 | N1 | 116.3° | 120.3° |
| C | C1 | C2 | 122.4° | 120.4° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.4° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | N1 | C4 | 117.3° | 120.9° |
| N1 | C1 | C2 | 121.3° | 119.2° |
| N1 | C4 | N2 | 117.3° | 119.2° |
| N1 | C4 | N | 125.7° | 121.7° |
| C1 | C2 | C3 | 117.2° | 118.5° |
| C1 | C2 | H13 | 121.4° | 120.7° |
| C6 | C5 | N3 | 110.9° | 109.5° |
| C6 | C5 | H1 | 109.1° | 109.5° |
| C6 | C5 | H2 | 109.1° | 109.5° |
| C2 | C3 | N | 122.7° | 119.1° |
| C2 | C3 | N3 | 120.5° | 120.4° |
| C3 | C2 | H13 | 121.4° | 120.8° |
| N2 | C4 | N | 116.9° | 119.2° |
| C4 | N2 | H5 | 109.5° | 120.0° |
| C4 | N2 | H6 | 109.4° | 120.0° |
| C4 | N | C3 | 115.7° | 120.6° |
| N | C3 | N3 | 116.8° | 120.5° |
| C3 | N3 | C5 | 122.0° | 120.0° |
| C3 | N3 | H9 | 106.2° | 119.9° |
| N3 | C5 | H1 | 109.1° | 109.4° |
| N3 | C5 | H2 | 109.1° | 109.5° |
| C5 | N3 | H9 | 106.3° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H5 | N2 | H6 | 109.5° | 120.1° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | N4 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | N4 | C10 | 1.5° | 0.3° |
| C9 | C8 | C7 | C6 | 1.6° | 0.0° |
| C9 | C8 | C7 | H3 | 178.4° | 180.0° |
| N4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | N4 | C10 | C6 | 2.5° | 0.6° |
| N4 | C9 | C8 | H4 | 179.6° | 180.0° |
| C9 | N4 | C10 | H8 | 177.5° | 179.7° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C10 | 0.7° | 0.3° |
| C8 | C7 | C6 | C5 | 178.3° | 180.0° |
| C7 | C8 | C9 | H7 | 179.6° | 180.0° |
| N4 | C10 | C6 | C7 | 1.4° | 0.6° |
| N4 | C10 | C6 | H8 | 180.0° | 179.7° |
| N4 | C10 | C6 | C5 | 179.6° | 179.7° |
| C10 | N4 | C9 | H7 | 178.5° | 179.7° |
| C7 | C6 | C10 | C5 | 179.0° | 179.7° |
| C7 | C6 | C5 | N3 | 92.9° | 90.1° |
| C7 | C6 | C5 | H1 | 27.3° | 150.0° |
| C7 | C6 | C5 | H2 | 146.8° | 30.0° |
| C6 | C7 | C8 | H4 | 178.4° | 180.0° |
| C7 | C6 | C10 | H8 | 178.6° | 179.7° |
| C10 | C6 | C5 | N3 | 86.0° | 90.3° |
| C10 | C6 | C5 | H1 | 153.8° | 29.7° |
| C10 | C6 | C5 | H2 | 34.2° | 149.7° |
| C10 | C6 | C7 | H3 | 179.3° | 179.7° |
| C | C1 | N1 | C2 | 179.0° | 179.9° |
| C | C1 | N1 | C4 | 178.5° | 180.0° |
| C | C1 | C2 | C3 | 178.5° | 180.0° |
| C1 | C | H10 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C | C1 | C2 | H13 | 1.5° | 0.0° |
| N1 | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | N1 | C4 | N2 | 179.6° | 179.8° |
| C1 | N1 | C4 | N | 0.2° | 0.1° |
| N1 | C1 | C | H10 | 0.0° | 90.1° |
| N1 | C1 | C | H11 | 120.0° | 150.0° |
| N1 | C1 | C | H12 | 120.0° | 29.9° |
| N1 | C1 | C2 | H13 | 179.6° | 180.0° |
| C4 | N1 | C1 | C2 | 0.5° | 0.1° |
| N1 | C4 | N2 | N | 179.4° | 179.7° |
| N1 | C4 | N | C3 | 0.1° | 0.0° |
| N1 | C4 | N2 | H5 | 0.0° | 179.7° |
| N1 | C4 | N2 | H6 | 120.0° | 0.3° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | N | 0.0° | 0.0° |
| C1 | C2 | C3 | N3 | 179.4° | 179.9° |
| C2 | C1 | C | H10 | 179.0° | 90.0° |
| C2 | C1 | C | H11 | 59.0° | 29.9° |
| C2 | C1 | C | H12 | 61.0° | 150.0° |
| C6 | C5 | N3 | C3 | 92.4° | 180.0° |
| C6 | C5 | N3 | H1 | 120.2° | 120.0° |
| C6 | C5 | N3 | H2 | 120.3° | 120.0° |
| C6 | C5 | H1 | H2 | 119.4° | 120.0° |
| C5 | C6 | C7 | H3 | 1.7° | 0.0° |
| C5 | C6 | C10 | H8 | 0.4° | 0.0° |
| C6 | C5 | N3 | H9 | 29.4° | 0.1° |
| C2 | C3 | N | C4 | 0.2° | 0.0° |
| C2 | C3 | N | N3 | 179.4° | 179.9° |
| C2 | C3 | N3 | C5 | 179.3° | 0.1° |
| C2 | C3 | N3 | H9 | 57.6° | 180.0° |
| N2 | C4 | N | C3 | 179.2° | 179.7° |
| C4 | N2 | H5 | H6 | 120.0° | 180.0° |
| C4 | N | C3 | N3 | 179.7° | 179.9° |
| N | C4 | N2 | H5 | 179.4° | 0.0° |
| N | C4 | N2 | H6 | 59.4° | 180.0° |
| N | C3 | N3 | C5 | 1.3° | 180.0° |
| N | C3 | N3 | H9 | 123.0° | 0.1° |
| N | C3 | C2 | H13 | 180.0° | 180.0° |
| C3 | N3 | C5 | H9 | 121.7° | 179.9° |
| C3 | N3 | C5 | H1 | 27.9° | 60.0° |
| C3 | N3 | C5 | H2 | 147.4° | 59.9° |
| N3 | C3 | C2 | H13 | 0.6° | 0.1° |
| N3 | C5 | H1 | H2 | 119.3° | 120.0° |
| H1 | C5 | N3 | H9 | 149.6° | 120.1° |
| H2 | C5 | N3 | H9 | 90.9° | 120.0° |
| H3 | C7 | C8 | H4 | 1.6° | 0.0° |
| H4 | C8 | C9 | H7 | 0.4° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
