E7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N3 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | doub | 1.31Å | 1.47Å | Aromatic |
| N1 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | N | sing | 1.35Å | 1.45Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.42Å | |
| N | C5 | sing | 1.38Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.41Å | 1.48Å | |
| C8 | O1 | doub | 1.22Å | 1.25Å | |
| C8 | N2 | sing | 1.34Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| N2 | C6 | sing | 1.35Å | 1.41Å | |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| C6 | O | doub | 1.22Å | 1.25Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N3 | C4 | 119.2° | 119.9° |
| C9 | N3 | C8 | 119.7° | 119.9° |
| N3 | C9 | H12 | 109.5° | 109.4° |
| N3 | C9 | H13 | 109.5° | 109.5° |
| N3 | C9 | H14 | 109.5° | 109.4° |
| C3 | N1 | C4 | 109.8° | 109.9° |
| N1 | C3 | N | 101.5° | 109.7° |
| N1 | C3 | H8 | 129.3° | 125.1° |
| N1 | C4 | N3 | 133.7° | 134.0° |
| N1 | C4 | C5 | 108.7° | 107.2° |
| C3 | N | C5 | 114.7° | 107.0° |
| C3 | N | C2 | 113.1° | 126.5° |
| N | C3 | H8 | 129.2° | 125.2° |
| N3 | C4 | C5 | 117.7° | 118.8° |
| C4 | N3 | C8 | 121.1° | 120.1° |
| C4 | C5 | N | 105.3° | 106.2° |
| C4 | C5 | C6 | 122.6° | 119.2° |
| N3 | C8 | O1 | 118.5° | 119.2° |
| N3 | C8 | N2 | 122.9° | 121.6° |
| C5 | N | C2 | 132.1° | 126.5° |
| N | C5 | C6 | 132.1° | 134.6° |
| N | C2 | C1 | 110.6° | 109.5° |
| N | C2 | H6 | 109.2° | 109.5° |
| N | C2 | H7 | 109.2° | 109.5° |
| C5 | C6 | N2 | 115.6° | 119.2° |
| C5 | C6 | O | 122.7° | 120.4° |
| O1 | C8 | N2 | 118.6° | 119.2° |
| C8 | N2 | C6 | 120.1° | 121.0° |
| C8 | N2 | C7 | 119.8° | 119.5° |
| C2 | C1 | C | 112.0° | 109.5° |
| C2 | C1 | H4 | 108.8° | 109.4° |
| C2 | C1 | H5 | 108.8° | 109.5° |
| C1 | C2 | H6 | 109.2° | 109.5° |
| C1 | C2 | H7 | 109.2° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C | C1 | H4 | 108.9° | 109.5° |
| C | C1 | H5 | 108.8° | 109.5° |
| C6 | N2 | C7 | 120.1° | 119.5° |
| N2 | C6 | O | 121.8° | 120.4° |
| N2 | C7 | H9 | 109.5° | 109.5° |
| N2 | C7 | H10 | 109.4° | 109.5° |
| N2 | C7 | H11 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.4° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N3 | C4 | N1 | 0.1° | 0.6° |
| C9 | N3 | C4 | C8 | 180.0° | 179.9° |
| C9 | N3 | C4 | C5 | 179.9° | 180.0° |
| C9 | N3 | C8 | O1 | 0.0° | 0.1° |
| C9 | N3 | C8 | N2 | 179.9° | 180.0° |
| N3 | C9 | H12 | H13 | 120.0° | 120.0° |
| N3 | C9 | H12 | H14 | 120.0° | 120.0° |
| N3 | C9 | H13 | H14 | 120.0° | 119.9° |
| N1 | C3 | N | H8 | 180.0° | 180.0° |
| C3 | N1 | C4 | N3 | 180.0° | 179.9° |
| C3 | N1 | C4 | C5 | 0.1° | 0.5° |
| N1 | C3 | N | C5 | 0.1° | 0.0° |
| N1 | C3 | N | C2 | 180.0° | 179.7° |
| C4 | N1 | C3 | N | 0.0° | 0.3° |
| N1 | C4 | N3 | C5 | 179.9° | 179.4° |
| N1 | C4 | N3 | C8 | 180.0° | 179.5° |
| N1 | C4 | C5 | N | 0.2° | 0.5° |
| N1 | C4 | C5 | C6 | 179.9° | 179.6° |
| C4 | N1 | C3 | H8 | 180.0° | 179.7° |
| C3 | N | C5 | C4 | 0.2° | 0.3° |
| C3 | N | C5 | C2 | 179.9° | 179.7° |
| C3 | N | C5 | C6 | 179.8° | 179.8° |
| C3 | N | C2 | C1 | 87.6° | 94.7° |
| C3 | N | C2 | H6 | 152.2° | 25.4° |
| C3 | N | C2 | H7 | 32.6° | 145.3° |
| N3 | C4 | C5 | N | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | N3 | C8 | O1 | 179.9° | 180.0° |
| C4 | N3 | C8 | N2 | 0.0° | 0.1° |
| C4 | N3 | C9 | H12 | 180.0° | 90.0° |
| C4 | N3 | C9 | H13 | 60.0° | 150.0° |
| C4 | N3 | C9 | H14 | 60.0° | 30.0° |
| C5 | C4 | N3 | C8 | 0.1° | 0.1° |
| C4 | C5 | N | C6 | 179.6° | 180.0° |
| C4 | C5 | N | C2 | 179.9° | 180.0° |
| C4 | C5 | C6 | N2 | 0.2° | 0.0° |
| C4 | C5 | C6 | O | 179.8° | 180.0° |
| N3 | C8 | O1 | N2 | 179.9° | 179.9° |
| N3 | C8 | N2 | C6 | 0.1° | 0.0° |
| N3 | C8 | N2 | C7 | 180.0° | 180.0° |
| C8 | N3 | C9 | H12 | 0.0° | 90.1° |
| C8 | N3 | C9 | H13 | 120.0° | 30.0° |
| C8 | N3 | C9 | H14 | 120.0° | 149.9° |
| C5 | N | C2 | C1 | 92.3° | 84.9° |
| N | C5 | C6 | N2 | 179.8° | 180.0° |
| N | C5 | C6 | O | 0.2° | 0.1° |
| C5 | N | C2 | H6 | 27.9° | 155.0° |
| C5 | N | C2 | H7 | 147.5° | 35.1° |
| C5 | N | C3 | H8 | 179.9° | 180.0° |
| C2 | N | C5 | C6 | 0.3° | 0.1° |
| N | C2 | C1 | H6 | 120.2° | 120.0° |
| N | C2 | C1 | H7 | 120.2° | 120.0° |
| N | C2 | C1 | C | 76.0° | 180.0° |
| N | C2 | C1 | H4 | 163.6° | 60.0° |
| N | C2 | C1 | H5 | 44.4° | 60.0° |
| N | C2 | H6 | H7 | 119.5° | 120.0° |
| C2 | N | C3 | H8 | 0.0° | 0.3° |
| C5 | C6 | N2 | C8 | 0.1° | 0.0° |
| C5 | C6 | N2 | O | 180.0° | 180.0° |
| C5 | C6 | N2 | C7 | 179.9° | 180.0° |
| O1 | C8 | N2 | C6 | 180.0° | 179.9° |
| O1 | C8 | N2 | C7 | 0.1° | 0.1° |
| C8 | N2 | C6 | C7 | 180.0° | 180.0° |
| C8 | N2 | C6 | O | 180.0° | 180.0° |
| C8 | N2 | C7 | H9 | 180.0° | 0.0° |
| C8 | N2 | C7 | H10 | 60.0° | 120.0° |
| C8 | N2 | C7 | H11 | 60.0° | 120.0° |
| C2 | C1 | C | H4 | 120.4° | 120.0° |
| C2 | C1 | C | H5 | 120.4° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 180.0° |
| C2 | C1 | H4 | H5 | 118.8° | 119.9° |
| C1 | C2 | H6 | H7 | 119.5° | 119.9° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C | C1 | H4 | H5 | 118.9° | 120.0° |
| C | C1 | C2 | H6 | 44.2° | 59.9° |
| C | C1 | C2 | H7 | 163.8° | 60.0° |
| C6 | N2 | C7 | H9 | 0.0° | 180.0° |
| C6 | N2 | C7 | H10 | 120.0° | 60.0° |
| C6 | N2 | C7 | H11 | 120.0° | 60.0° |
| C7 | N2 | C6 | O | 0.1° | 0.0° |
| N2 | C7 | H9 | H10 | 120.0° | 120.0° |
| N2 | C7 | H9 | H11 | 120.0° | 120.0° |
| N2 | C7 | H10 | H11 | 120.0° | 120.0° |
| H1 | C | H2 | H3 | 119.9° | 120.1° |
| H1 | C | C1 | H4 | 59.6° | 60.0° |
| H1 | C | C1 | H5 | 59.7° | 180.0° |
| H2 | C | C1 | H4 | 179.6° | 180.0° |
| H2 | C | C1 | H5 | 60.4° | 60.0° |
| H3 | C | C1 | H4 | 60.4° | 60.0° |
| H3 | C | C1 | H5 | 179.6° | 60.0° |
| H4 | C1 | C2 | H6 | 76.2° | 60.1° |
| H4 | C1 | C2 | H7 | 43.4° | 180.0° |
| H5 | C1 | C2 | H6 | 164.5° | 180.0° |
| H5 | C1 | C2 | H7 | 75.8° | 60.1° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H12 | C9 | H13 | H14 | 120.0° | 120.1° |
