E1P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | H3C1 | sing | 1.09Å | 1.11Å | |
| C3 | H3C2 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | H1C1 | sing | 1.09Å | 1.12Å | |
| C1 | H1C2 | sing | 1.09Å | 1.12Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | H5C1 | sing | 1.09Å | 1.11Å | |
| C5 | H5C2 | sing | 1.09Å | 1.12Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | H4C1 | sing | 1.09Å | 1.12Å | |
| C4 | H4C2 | sing | 1.09Å | 1.12Å | |
| N1 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.49Å | 1.51Å | |
| C7 | O3 | doub | 1.21Å | 1.22Å | |
| C7 | O4 | sing | 1.35Å | 1.36Å | |
| O4 | C8 | sing | 1.45Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H8C1 | sing | 1.09Å | 1.12Å | |
| C8 | H8C2 | sing | 1.09Å | 1.11Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C9 | H9C3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | N1 | 106.8° | 108.8° |
| C2 | C3 | H3C1 | 113.2° | 109.5° |
| C2 | C3 | H3C2 | 113.2° | 109.6° |
| C3 | C2 | C1 | 111.9° | 109.3° |
| C3 | C2 | H2C1 | 111.3° | 109.6° |
| C3 | C2 | H2C2 | 111.3° | 109.5° |
| N1 | C3 | H3C1 | 113.2° | 109.6° |
| N1 | C3 | H3C2 | 113.2° | 109.6° |
| C3 | N1 | C4 | 117.9° | 118.7° |
| C3 | N1 | C6 | 122.0° | 120.6° |
| H3C1 | C3 | H3C2 | 97.2° | 109.7° |
| C1 | C2 | H2C1 | 111.3° | 109.5° |
| C1 | C2 | H2C2 | 111.3° | 109.5° |
| C2 | C1 | C5 | 112.9° | 109.5° |
| C2 | C1 | H1C1 | 111.0° | 109.5° |
| C2 | C1 | H1C2 | 111.0° | 109.5° |
| H2C1 | C2 | H2C2 | 99.0° | 109.5° |
| C5 | C1 | H1C1 | 111.0° | 109.5° |
| C5 | C1 | H1C2 | 111.0° | 109.5° |
| C1 | C5 | C4 | 111.4° | 109.4° |
| C1 | C5 | H5C1 | 111.5° | 109.5° |
| C1 | C5 | H5C2 | 111.5° | 109.5° |
| H1C1 | C1 | H1C2 | 99.4° | 109.4° |
| C4 | C5 | H5C1 | 111.5° | 109.6° |
| C4 | C5 | H5C2 | 111.5° | 109.4° |
| C5 | C4 | N1 | 109.3° | 109.0° |
| C5 | C4 | H4C1 | 112.3° | 109.5° |
| C5 | C4 | H4C2 | 112.3° | 109.6° |
| H5C1 | C5 | H5C2 | 98.9° | 109.6° |
| N1 | C4 | H4C1 | 112.3° | 109.7° |
| N1 | C4 | H4C2 | 112.3° | 109.4° |
| C4 | N1 | C6 | 120.1° | 120.6° |
| H4C1 | C4 | H4C2 | 98.1° | 109.7° |
| N1 | C6 | O2 | 124.7° | 120.0° |
| N1 | C6 | C7 | 115.5° | 120.0° |
| O2 | C6 | C7 | 119.7° | 120.0° |
| C6 | C7 | O3 | 118.9° | 120.0° |
| C6 | C7 | O4 | 116.1° | 120.0° |
| O3 | C7 | O4 | 125.0° | 120.0° |
| C7 | O4 | C8 | 117.3° | 120.1° |
| O4 | C8 | C9 | 110.8° | 109.5° |
| O4 | C8 | H8C1 | 111.8° | 109.5° |
| O4 | C8 | H8C2 | 111.7° | 109.4° |
| C9 | C8 | H8C1 | 111.7° | 109.5° |
| C9 | C8 | H8C2 | 111.7° | 109.5° |
| C8 | C9 | H9C1 | 110.8° | 109.5° |
| C8 | C9 | H9C2 | 111.7° | 109.5° |
| C8 | C9 | H9C3 | 111.7° | 109.5° |
| H8C1 | C8 | H8C2 | 98.7° | 109.5° |
| H9C1 | C9 | H9C2 | 111.7° | 109.4° |
| H9C1 | C9 | H9C3 | 111.7° | 109.5° |
| H9C2 | C9 | H9C3 | 98.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | N1 | H3C1 | 125.3° | 119.8° |
| C2 | C3 | N1 | H3C2 | 125.3° | 119.8° |
| C2 | C3 | H3C1 | H3C2 | 119.1° | 120.3° |
| C3 | C2 | C1 | H2C1 | 125.3° | 120.0° |
| C3 | C2 | C1 | H2C2 | 125.3° | 119.9° |
| C3 | C2 | H2C1 | H2C2 | 117.2° | 120.1° |
| C3 | C2 | C1 | C5 | 53.9° | 61.3° |
| C3 | C2 | C1 | H1C1 | 179.1° | 58.8° |
| C3 | C2 | C1 | H1C2 | 71.4° | 178.6° |
| C2 | C3 | N1 | C4 | 57.7° | 53.4° |
| C2 | C3 | N1 | C6 | 121.7° | 126.4° |
| N1 | C3 | H3C1 | H3C2 | 119.1° | 120.4° |
| N1 | C3 | C2 | C1 | 53.2° | 54.6° |
| N1 | C3 | C2 | H2C1 | 72.1° | 174.6° |
| N1 | C3 | C2 | H2C2 | 178.4° | 65.3° |
| C3 | N1 | C4 | C5 | 57.5° | 53.3° |
| C3 | N1 | C4 | C6 | 179.5° | 179.8° |
| C3 | N1 | C4 | H4C1 | 67.8° | 173.3° |
| C3 | N1 | C4 | H4C2 | 177.3° | 66.4° |
| C3 | N1 | C6 | O2 | 0.6° | 175.8° |
| C3 | N1 | C6 | C7 | 178.9° | 4.2° |
| H3C1 | C3 | C2 | C1 | 72.1° | 65.2° |
| H3C1 | C3 | C2 | H2C1 | 162.6° | 54.8° |
| H3C1 | C3 | C2 | H2C2 | 53.1° | 174.9° |
| H3C1 | C3 | N1 | C4 | 67.5° | 66.4° |
| H3C1 | C3 | N1 | C6 | 113.0° | 113.8° |
| H3C2 | C3 | C2 | C1 | 178.4° | 174.4° |
| H3C2 | C3 | C2 | H2C1 | 53.1° | 65.6° |
| H3C2 | C3 | C2 | H2C2 | 56.3° | 54.5° |
| H3C2 | C3 | N1 | C4 | 177.0° | 173.2° |
| H3C2 | C3 | N1 | C6 | 3.6° | 6.6° |
| C1 | C2 | H2C1 | H2C2 | 117.2° | 120.0° |
| C2 | C1 | C5 | H1C1 | 125.3° | 120.1° |
| C2 | C1 | C5 | H1C2 | 125.3° | 120.1° |
| C2 | C1 | H1C1 | H1C2 | 116.8° | 120.0° |
| C2 | C1 | C5 | C4 | 52.0° | 61.2° |
| C2 | C1 | C5 | H5C1 | 73.2° | 178.7° |
| C2 | C1 | C5 | H5C2 | 177.3° | 58.6° |
| H2C1 | C2 | C1 | C5 | 71.4° | 178.6° |
| H2C1 | C2 | C1 | H1C1 | 53.9° | 61.3° |
| H2C1 | C2 | C1 | H1C2 | 163.3° | 58.6° |
| H2C2 | C2 | C1 | C5 | 179.1° | 58.6° |
| H2C2 | C2 | C1 | H1C1 | 55.6° | 178.7° |
| H2C2 | C2 | C1 | H1C2 | 53.9° | 61.5° |
| C5 | C1 | H1C1 | H1C2 | 116.8° | 119.9° |
| C1 | C5 | C4 | H5C1 | 125.3° | 120.0° |
| C1 | C5 | C4 | H5C2 | 125.3° | 119.9° |
| C1 | C5 | H5C1 | H5C2 | 117.4° | 120.1° |
| C1 | C5 | C4 | N1 | 50.8° | 54.4° |
| C1 | C5 | C4 | H4C1 | 74.5° | 174.5° |
| C1 | C5 | C4 | H4C2 | 176.1° | 65.2° |
| H1C1 | C1 | C5 | C4 | 177.3° | 58.8° |
| H1C1 | C1 | C5 | H5C1 | 52.0° | 61.2° |
| H1C1 | C1 | C5 | H5C2 | 57.5° | 178.7° |
| H1C2 | C1 | C5 | C4 | 73.3° | 178.7° |
| H1C2 | C1 | C5 | H5C1 | 161.5° | 58.7° |
| H1C2 | C1 | C5 | H5C2 | 52.0° | 61.4° |
| C4 | C5 | H5C1 | H5C2 | 117.4° | 120.0° |
| C5 | C4 | N1 | H4C1 | 125.3° | 119.9° |
| C5 | C4 | N1 | H4C2 | 125.3° | 119.8° |
| C5 | C4 | H4C1 | H4C2 | 118.2° | 120.3° |
| C5 | C4 | N1 | C6 | 122.0° | 126.4° |
| H5C1 | C5 | C4 | N1 | 74.5° | 174.4° |
| H5C1 | C5 | C4 | H4C1 | 160.3° | 65.6° |
| H5C1 | C5 | C4 | H4C2 | 50.8° | 54.8° |
| H5C2 | C5 | C4 | N1 | 176.1° | 65.4° |
| H5C2 | C5 | C4 | H4C1 | 50.8° | 54.6° |
| H5C2 | C5 | C4 | H4C2 | 58.7° | 174.9° |
| N1 | C4 | H4C1 | H4C2 | 118.2° | 120.1° |
| C4 | N1 | C6 | O2 | 178.9° | 4.0° |
| C4 | N1 | C6 | C7 | 0.6° | 176.0° |
| H4C1 | C4 | N1 | C6 | 112.7° | 6.5° |
| H4C2 | C4 | N1 | C6 | 3.3° | 113.8° |
| N1 | C6 | O2 | C7 | 178.2° | 180.0° |
| N1 | C6 | C7 | O3 | 86.9° | 6.5° |
| N1 | C6 | C7 | O4 | 94.4° | 173.5° |
| O2 | C6 | C7 | O3 | 91.5° | 173.5° |
| O2 | C6 | C7 | O4 | 87.2° | 6.5° |
| C6 | C7 | O3 | O4 | 178.6° | 180.0° |
| C6 | C7 | O4 | C8 | 172.4° | 180.0° |
| O3 | C7 | O4 | C8 | 6.2° | 0.0° |
| C7 | O4 | C8 | C9 | 170.1° | 180.0° |
| C7 | O4 | C8 | H8C1 | 64.7° | 60.0° |
| C7 | O4 | C8 | H8C2 | 44.8° | 59.9° |
| O4 | C8 | C9 | H8C1 | 125.3° | 120.0° |
| O4 | C8 | C9 | H8C2 | 125.2° | 120.0° |
| O4 | C8 | H8C1 | H8C2 | 117.6° | 119.9° |
| O4 | C8 | C9 | H9C1 | 180.0° | 179.9° |
| O4 | C8 | C9 | H9C2 | 54.7° | 60.0° |
| O4 | C8 | C9 | H9C3 | 54.8° | 60.0° |
| C9 | C8 | H8C1 | H8C2 | 117.6° | 120.0° |
| C8 | C9 | H9C1 | H9C2 | 125.3° | 120.0° |
| C8 | C9 | H9C1 | H9C3 | 125.3° | 120.0° |
| C8 | C9 | H9C2 | H9C3 | 117.6° | 120.0° |
| H8C1 | C8 | C9 | H9C1 | 54.7° | 59.9° |
| H8C1 | C8 | C9 | H9C2 | 180.0° | 60.0° |
| H8C1 | C8 | C9 | H9C3 | 70.5° | 180.0° |
| H8C2 | C8 | C9 | H9C1 | 54.7° | 60.1° |
| H8C2 | C8 | C9 | H9C2 | 70.5° | NaN° |
| H8C2 | C8 | C9 | H9C3 | 180.0° | 60.0° |
| H9C1 | C9 | H9C2 | H9C3 | 117.6° | 120.0° |
