6E3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C1 | sing | 1.51Å | 1.50Å | |
| C8 | C2 | sing | 1.51Å | 1.49Å | |
| C6 | C4 | sing | 1.51Å | 1.50Å | |
| C7 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | doub | 1.35Å | 1.39Å | |
| C2 | N | sing | 1.37Å | 1.38Å | |
| C1 | C | sing | 1.42Å | 1.47Å | |
| C4 | C3 | doub | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.42Å | 1.48Å | |
| C3 | N | sing | 1.37Å | 1.40Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | N1 | sing | 1.35Å | 1.41Å | |
| N | N1 | sing | 1.40Å | 1.40Å | |
| C | N1 | sing | 1.35Å | 1.41Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C1 | C2 | 125.7° | 125.9° |
| C9 | C1 | C | 119.5° | 126.0° |
| C1 | C9 | H9 | 109.5° | 109.5° |
| C1 | C9 | H10 | 109.5° | 109.5° |
| C1 | C9 | H8 | 109.5° | 109.5° |
| C8 | C2 | C1 | 129.6° | 125.8° |
| C8 | C2 | N | 121.5° | 125.8° |
| C2 | C8 | H6 | 109.5° | 109.5° |
| C2 | C8 | H5 | 109.5° | 109.5° |
| C2 | C8 | H7 | 109.5° | 109.5° |
| C6 | C4 | C3 | 129.7° | 125.9° |
| C6 | C4 | C5 | 121.2° | 126.0° |
| C4 | C6 | H2 | 109.5° | 109.5° |
| C4 | C6 | H1 | 109.5° | 109.5° |
| C4 | C6 | H | 109.5° | 109.5° |
| C7 | C3 | C4 | 130.1° | 125.8° |
| C7 | C3 | N | 121.1° | 125.8° |
| C3 | C7 | H4 | 109.5° | 109.5° |
| C3 | C7 | H3 | 109.5° | 109.5° |
| C3 | C7 | H11 | 109.5° | 109.5° |
| C1 | C2 | N | 108.5° | 108.4° |
| C2 | C1 | C | 108.1° | 108.1° |
| C2 | N | C3 | 126.9° | 143.9° |
| C2 | N | N1 | 109.1° | 108.0° |
| C1 | C | N1 | 105.1° | 107.7° |
| C1 | C | O | 129.9° | 126.1° |
| C3 | C4 | C5 | 109.0° | 108.1° |
| C4 | C3 | N | 108.5° | 108.4° |
| C4 | C5 | O1 | 130.0° | 126.1° |
| C4 | C5 | N1 | 105.0° | 107.7° |
| C3 | N | N1 | 109.2° | 108.0° |
| O1 | C5 | N1 | 124.8° | 126.2° |
| C5 | N1 | N | 108.2° | 107.8° |
| C5 | N1 | C | 127.1° | 144.4° |
| N | N1 | C | 109.1° | 107.8° |
| N1 | C | O | 124.9° | 126.2° |
| H4 | C7 | H3 | 109.4° | 109.5° |
| H4 | C7 | H11 | 109.5° | 109.5° |
| H3 | C7 | H11 | 109.5° | 109.4° |
| H6 | C8 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.4° | 109.4° |
| H9 | C9 | H8 | 109.4° | 109.5° |
| H10 | C9 | H8 | 109.5° | 109.5° |
| H2 | C6 | H1 | 109.4° | 109.4° |
| H2 | C6 | H | 109.5° | 109.5° |
| H1 | C6 | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C1 | C2 | C8 | 21.4° | 0.2° |
| C9 | C1 | C2 | C | 150.9° | 179.8° |
| C9 | C1 | C2 | N | 151.6° | 179.9° |
| C9 | C1 | C | N1 | 151.4° | 180.0° |
| C9 | C1 | C | O | 32.6° | 0.2° |
| C1 | C9 | H9 | H10 | 120.0° | 120.0° |
| C1 | C9 | H9 | H8 | 120.0° | 120.1° |
| C1 | C9 | H10 | H8 | 120.0° | 120.1° |
| C8 | C2 | C1 | N | 173.0° | 179.7° |
| C8 | C2 | C1 | C | 172.3° | 180.0° |
| C8 | C2 | N | C3 | 37.0° | 0.2° |
| C8 | C2 | N | N1 | 170.9° | 180.0° |
| C2 | C8 | H6 | H5 | 120.0° | 120.0° |
| C2 | C8 | H6 | H7 | 120.0° | 120.0° |
| C2 | C8 | H5 | H7 | 120.0° | 120.0° |
| C6 | C4 | C3 | C7 | 11.7° | 0.1° |
| C6 | C4 | C3 | C5 | 178.3° | 180.0° |
| C6 | C4 | C3 | N | 175.4° | 180.0° |
| C6 | C4 | C5 | O1 | 3.1° | 0.1° |
| C6 | C4 | C5 | N1 | 178.2° | 180.0° |
| C4 | C6 | H2 | H1 | 120.0° | 120.0° |
| C4 | C6 | H2 | H | 120.0° | 120.1° |
| C4 | C6 | H1 | H | 120.0° | 120.0° |
| C7 | C3 | N | C2 | 57.0° | 0.2° |
| C7 | C3 | C4 | N | 173.0° | 179.9° |
| C7 | C3 | C4 | C5 | 170.0° | 180.0° |
| C7 | C3 | N | N1 | 169.1° | 180.0° |
| C3 | C7 | H4 | H3 | 120.0° | 120.0° |
| C3 | C7 | H4 | H11 | 120.0° | 120.0° |
| C3 | C7 | H3 | H11 | 120.0° | 120.0° |
| C1 | C2 | N | C3 | 136.7° | 179.9° |
| C1 | C2 | N | N1 | 2.8° | 0.3° |
| C2 | C1 | C | N1 | 1.6° | 0.2° |
| C2 | C1 | C | O | 174.4° | 180.0° |
| C1 | C2 | C8 | H6 | 180.0° | 0.0° |
| C1 | C2 | C8 | H5 | 60.0° | 119.9° |
| C1 | C2 | C8 | H7 | 60.0° | 120.0° |
| C2 | C1 | C9 | H9 | 180.0° | 179.8° |
| C2 | C1 | C9 | H10 | 60.0° | 60.3° |
| C2 | C1 | C9 | H8 | 60.0° | 59.8° |
| N | C2 | C1 | C | 0.7° | 0.3° |
| C2 | N | C3 | C4 | 129.3° | 179.7° |
| C2 | N | C3 | N1 | 133.9° | 179.7° |
| C2 | N | N1 | C5 | 138.0° | 179.8° |
| C2 | N | N1 | C | 3.8° | 0.2° |
| N | C2 | C8 | H6 | 7.9° | 179.6° |
| N | C2 | C8 | H5 | 112.1° | 59.7° |
| N | C2 | C8 | H7 | 127.9° | 60.3° |
| C1 | C | N1 | C5 | 129.3° | 180.0° |
| C1 | C | N1 | N | 3.2° | 0.0° |
| C1 | C | N1 | O | 176.2° | 179.8° |
| C | C1 | C9 | H9 | 32.1° | 0.0° |
| C | C1 | C9 | H10 | 152.1° | 120.0° |
| C | C1 | C9 | H8 | 87.9° | 120.0° |
| C3 | C4 | C5 | O1 | 175.3° | 180.0° |
| C3 | C4 | C5 | N1 | 0.2° | 0.0° |
| C4 | C3 | N | N1 | 4.6° | 0.1° |
| C4 | C3 | C7 | H4 | 180.0° | 90.1° |
| C4 | C3 | C7 | H3 | 60.0° | 29.9° |
| C4 | C3 | C7 | H11 | 60.0° | 149.9° |
| C3 | C4 | C6 | H2 | 180.0° | 90.0° |
| C3 | C4 | C6 | H1 | 60.0° | 150.1° |
| C3 | C4 | C6 | H | 60.0° | 30.1° |
| C5 | C4 | C3 | N | 2.9° | 0.1° |
| C4 | C5 | O1 | N1 | 174.3° | 180.0° |
| C4 | C5 | N1 | N | 2.6° | 0.0° |
| C4 | C5 | N1 | C | 135.4° | 180.0° |
| C5 | C4 | C6 | H2 | 1.9° | 90.0° |
| C5 | C4 | C6 | H1 | 118.1° | 30.0° |
| C5 | C4 | C6 | H | 121.9° | 150.0° |
| C3 | N | N1 | C5 | 4.4° | 0.1° |
| C3 | N | N1 | C | 146.2° | 180.0° |
| N | C3 | C7 | H4 | 7.8° | 90.0° |
| N | C3 | C7 | H3 | 112.2° | 150.0° |
| N | C3 | C7 | H11 | 127.8° | 30.0° |
| O1 | C5 | N1 | N | 172.9° | 179.9° |
| O1 | C5 | N1 | C | 40.0° | 0.0° |
| C5 | N1 | N | C | 141.8° | 180.0° |
| C5 | N1 | C | O | 54.5° | 0.2° |
| N | N1 | C | O | 173.0° | 179.8° |
| H4 | C7 | H3 | H11 | 120.0° | 120.0° |
| H6 | C8 | H5 | H7 | 120.0° | 120.0° |
| H9 | C9 | H10 | H8 | 119.9° | 120.0° |
| H2 | C6 | H1 | H | 120.0° | 120.0° |
