2E4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | O8 | sing | 1.43Å | 1.43Å | |
| O8 | P9 | sing | 1.61Å | 1.59Å | |
| O15 | P13 | doub | 1.48Å | 1.57Å | |
| O14 | P13 | sing | 1.61Å | 1.48Å | |
| P9 | O12 | sing | 1.61Å | 1.57Å | |
| P9 | O10 | doub | 1.48Å | 1.47Å | |
| P9 | O11 | sing | 1.61Å | 1.57Å | |
| O12 | P13 | sing | 1.61Å | 1.58Å | |
| P13 | O16 | sing | 1.61Å | 1.58Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O14 | H3 | sing | 0.97Å | 0.95Å | |
| O16 | H4 | sing | 0.97Å | 0.95Å | |
| O11 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 121.4° | 121.7° |
| N3 | C4 | C5 | 121.6° | 120.8° |
| N3 | C4 | H9 | 119.2° | 119.7° |
| N3 | C2 | C1 | 119.3° | 120.8° |
| N3 | C2 | H2 | 120.3° | 119.6° |
| C4 | C5 | C7 | 120.2° | 120.5° |
| C4 | C5 | C6 | 117.6° | 119.2° |
| C5 | C4 | H9 | 119.2° | 119.6° |
| C2 | C1 | C6 | 120.2° | 119.2° |
| C2 | C1 | H1 | 119.9° | 120.5° |
| C1 | C2 | H2 | 120.3° | 119.6° |
| C7 | C5 | C6 | 122.2° | 120.4° |
| C5 | C7 | O8 | 109.6° | 109.5° |
| C5 | C7 | H6 | 109.5° | 109.5° |
| C5 | C7 | H7 | 109.4° | 109.4° |
| C5 | C6 | C1 | 119.8° | 118.4° |
| C5 | C6 | H8 | 120.1° | 120.7° |
| C6 | C1 | H1 | 119.9° | 120.3° |
| C1 | C6 | H8 | 120.1° | 120.9° |
| C7 | O8 | P9 | 120.2° | 123.0° |
| O8 | C7 | H6 | 109.4° | 109.5° |
| O8 | C7 | H7 | 109.5° | 109.5° |
| O8 | P9 | O12 | 106.3° | 109.5° |
| O8 | P9 | O10 | 108.3° | 109.5° |
| O8 | P9 | O11 | 110.1° | 109.5° |
| O15 | P13 | O14 | 111.1° | 109.5° |
| O15 | P13 | O12 | 116.8° | 109.5° |
| O15 | P13 | O16 | 110.4° | 109.4° |
| O14 | P13 | O12 | 99.1° | 109.5° |
| O14 | P13 | O16 | 108.4° | 109.4° |
| P13 | O14 | H3 | 109.5° | 114.0° |
| O12 | P9 | O10 | 107.1° | 109.5° |
| O12 | P9 | O11 | 109.7° | 109.4° |
| P9 | O12 | P13 | 126.7° | 134.0° |
| O10 | P9 | O11 | 115.0° | 109.5° |
| P9 | O11 | H5 | 109.5° | 114.0° |
| O12 | P13 | O16 | 110.4° | 109.5° |
| P13 | O16 | H4 | 109.5° | 114.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C5 | H9 | 180.0° | 179.9° |
| C4 | N3 | C2 | C1 | 1.2° | 0.1° |
| N3 | C4 | C5 | C7 | 178.3° | 179.9° |
| N3 | C4 | C5 | C6 | 1.1° | 0.4° |
| C4 | N3 | C2 | H2 | 178.9° | 179.9° |
| C2 | N3 | C4 | C5 | 1.5° | 0.1° |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| N3 | C2 | C1 | C6 | 0.5° | 0.0° |
| N3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C2 | N3 | C4 | H9 | 178.5° | 179.7° |
| C4 | C5 | C7 | C6 | 179.4° | 179.5° |
| C4 | C5 | C6 | C1 | 0.5° | 0.5° |
| C4 | C5 | C7 | O8 | 50.8° | 90.4° |
| C4 | C5 | C7 | H6 | 69.3° | 149.5° |
| C4 | C5 | C7 | H7 | 170.8° | 29.5° |
| C4 | C5 | C6 | H8 | 179.5° | 179.5° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H8 | 179.8° | 179.7° |
| C7 | C5 | C6 | C1 | 178.9° | 180.0° |
| C5 | C7 | O8 | H6 | 120.0° | 120.0° |
| C5 | C7 | O8 | H7 | 120.0° | 119.9° |
| C5 | C7 | O8 | P9 | 80.5° | 180.0° |
| C5 | C7 | H6 | H7 | 119.9° | 119.9° |
| C7 | C5 | C6 | H8 | 1.1° | 0.0° |
| C7 | C5 | C4 | H9 | 1.7° | 0.1° |
| C5 | C6 | C1 | H8 | 180.0° | 180.0° |
| C6 | C5 | C7 | O8 | 129.8° | 90.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.9° |
| C6 | C5 | C7 | H6 | 110.2° | 30.0° |
| C6 | C5 | C7 | H7 | 9.8° | 150.0° |
| C6 | C5 | C4 | H9 | 178.9° | 179.5° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C7 | O8 | P9 | O12 | 81.9° | 175.0° |
| C7 | O8 | P9 | O10 | 32.9° | 54.9° |
| C7 | O8 | P9 | O11 | 159.3° | 65.0° |
| O8 | C7 | H6 | H7 | 120.0° | 120.0° |
| O8 | P9 | O12 | O10 | 115.6° | 120.0° |
| O8 | P9 | O12 | O11 | 119.0° | 120.0° |
| O8 | P9 | O10 | O11 | 123.6° | 120.0° |
| O8 | P9 | O12 | P13 | 85.5° | 160.0° |
| O8 | P9 | O11 | H5 | 122.6° | 59.9° |
| P9 | O8 | C7 | H6 | 159.5° | 60.0° |
| P9 | O8 | C7 | H7 | 39.5° | 60.1° |
| O15 | P13 | O14 | O12 | 123.4° | 120.0° |
| O15 | P13 | O14 | O16 | 121.4° | 120.0° |
| O15 | P13 | O12 | P9 | 30.4° | 45.0° |
| O15 | P13 | O12 | O16 | 127.2° | 120.0° |
| O15 | P13 | O14 | H3 | 0.0° | 60.0° |
| O15 | P13 | O16 | H4 | 0.0° | 180.0° |
| O14 | P13 | O12 | P9 | 149.6° | 165.0° |
| O14 | P13 | O12 | O16 | 113.6° | 120.0° |
| O14 | P13 | O16 | H4 | 121.8° | 60.0° |
| O12 | P9 | O10 | O11 | 122.1° | 120.0° |
| P9 | O12 | P13 | O16 | 96.8° | 75.0° |
| O12 | P9 | O11 | H5 | 120.7° | 60.1° |
| O10 | P9 | O12 | P13 | 158.9° | 40.0° |
| O10 | P9 | O11 | H5 | 0.0° | 179.9° |
| O11 | P9 | O12 | P13 | 33.5° | 80.0° |
| O12 | P13 | O14 | H3 | 123.4° | 180.0° |
| O12 | P13 | O16 | H4 | 130.7° | 59.9° |
| O16 | P13 | O14 | H3 | 121.4° | 60.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.3° |
| H1 | C1 | C6 | H8 | 0.2° | 0.0° |
