1P3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| C2 | H2C3 | sing | 1.09Å | 1.11Å | |
| C3 | C20 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C20 | N1 | sing | 1.47Å | 1.46Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4C1 | sing | 1.09Å | 1.12Å | |
| C4 | H4C2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5C1 | sing | 1.09Å | 1.12Å | |
| C5 | H5C2 | sing | 1.09Å | 1.12Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | C10 | sing | 1.35Å | 1.34Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C7 | H7C3 | sing | 1.09Å | 1.12Å | |
| C10 | O11 | doub | 1.21Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | H2C1 | 110.0° | 109.5° |
| C3 | C2 | H2C2 | 112.0° | 109.5° |
| C3 | C2 | H2C3 | 112.0° | 109.5° |
| C2 | C3 | C20 | 109.2° | 109.5° |
| C2 | C3 | C4 | 110.0° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.6° |
| H2C1 | C2 | H2C2 | 112.0° | 109.4° |
| H2C1 | C2 | H2C3 | 112.0° | 109.5° |
| H2C2 | C2 | H2C3 | 98.4° | 109.4° |
| C20 | C3 | C4 | 110.2° | 109.3° |
| C20 | C3 | H3 | 109.1° | 109.4° |
| C3 | C20 | N1 | 110.2° | 108.8° |
| C3 | C20 | H201 | 111.9° | 109.6° |
| C3 | C20 | H202 | 111.9° | 109.5° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C3 | C4 | C5 | 111.3° | 109.5° |
| C3 | C4 | H4C1 | 111.5° | 109.5° |
| C3 | C4 | H4C2 | 111.5° | 109.4° |
| N1 | C20 | H201 | 111.9° | 109.6° |
| N1 | C20 | H202 | 111.9° | 109.6° |
| C20 | N1 | C6 | 115.7° | 118.8° |
| C20 | N1 | C10 | 122.0° | 120.6° |
| H201 | C20 | H202 | 98.5° | 109.8° |
| C5 | C4 | H4C1 | 111.6° | 109.5° |
| C5 | C4 | H4C2 | 111.5° | 109.4° |
| C4 | C5 | C6 | 111.7° | 109.3° |
| C4 | C5 | H5C1 | 111.4° | 109.5° |
| C4 | C5 | H5C2 | 111.4° | 109.5° |
| H4C1 | C4 | H4C2 | 98.8° | 109.5° |
| C6 | C5 | H5C1 | 111.3° | 109.5° |
| C6 | C5 | H5C2 | 111.4° | 109.5° |
| C5 | C6 | N1 | 110.3° | 108.8° |
| C5 | C6 | H6C1 | 111.9° | 109.6° |
| C5 | C6 | H6C2 | 111.9° | 109.6° |
| H5C1 | C5 | H5C2 | 99.0° | 109.6° |
| C6 | N1 | C10 | 122.2° | 120.6° |
| N1 | C6 | H6C1 | 111.9° | 109.6° |
| N1 | C6 | H6C2 | 111.9° | 109.6° |
| N1 | C10 | C7 | 118.8° | 120.1° |
| N1 | C10 | O11 | 123.3° | 120.0° |
| H6C1 | C6 | H6C2 | 98.5° | 109.7° |
| C10 | C7 | H7C1 | 118.8° | 109.5° |
| C10 | C7 | H7C2 | 108.9° | 109.5° |
| C10 | C7 | H7C3 | 108.8° | 109.4° |
| C7 | C10 | O11 | 117.8° | 119.9° |
| H7C1 | C7 | H7C2 | 108.9° | 109.5° |
| H7C1 | C7 | H7C3 | 108.8° | 109.5° |
| H7C2 | C7 | H7C3 | 101.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | H2C1 | H2C2 | 125.3° | 120.0° |
| C3 | C2 | H2C1 | H2C3 | 125.2° | 120.1° |
| C3 | C2 | H2C2 | H2C3 | 117.9° | 120.0° |
| C2 | C3 | C20 | C4 | 121.0° | 120.0° |
| C2 | C3 | C20 | H3 | 119.2° | 120.1° |
| C2 | C3 | C4 | H3 | 119.7° | 120.1° |
| C2 | C3 | C20 | N1 | 176.4° | 174.5° |
| C2 | C3 | C20 | H201 | 51.1° | 65.6° |
| C2 | C3 | C20 | H202 | 58.4° | 54.8° |
| C2 | C3 | C4 | C5 | 175.5° | 178.7° |
| C2 | C3 | C4 | H4C1 | 59.2° | 61.3° |
| C2 | C3 | C4 | H4C2 | 50.3° | 58.7° |
| H2C1 | C2 | H2C2 | H2C3 | 117.9° | 120.0° |
| H2C1 | C2 | C3 | C20 | 58.9° | 60.1° |
| H2C1 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2C1 | C2 | C3 | H3 | 60.3° | 60.0° |
| H2C2 | C2 | C3 | C20 | 66.4° | 180.0° |
| H2C2 | C2 | C3 | C4 | 54.7° | 60.1° |
| H2C2 | C2 | C3 | H3 | 174.4° | 60.0° |
| H2C3 | C2 | C3 | C20 | 175.9° | 60.0° |
| H2C3 | C2 | C3 | C4 | 54.8° | 59.9° |
| H2C3 | C2 | C3 | H3 | 64.9° | 179.9° |
| C20 | C3 | C4 | H3 | 119.8° | 119.9° |
| C3 | C20 | N1 | H201 | 125.3° | 119.9° |
| C3 | C20 | N1 | H202 | 125.3° | 119.6° |
| C3 | C20 | H201 | H202 | 117.9° | 120.3° |
| C20 | C3 | C4 | C5 | 55.0° | 61.3° |
| C20 | C3 | C4 | H4C1 | 179.7° | 58.7° |
| C20 | C3 | C4 | H4C2 | 70.2° | 178.7° |
| C3 | C20 | N1 | C6 | 57.0° | 53.5° |
| C3 | C20 | N1 | C10 | 122.7° | 126.5° |
| C4 | C3 | C20 | N1 | 55.4° | 54.5° |
| C4 | C3 | C20 | H201 | 69.9° | 174.4° |
| C4 | C3 | C20 | H202 | 179.4° | 65.2° |
| C3 | C4 | C5 | H4C1 | 125.3° | 120.0° |
| C3 | C4 | C5 | H4C2 | 125.3° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 117.4° | 119.9° |
| C3 | C4 | C5 | C6 | 53.2° | 61.4° |
| C3 | C4 | C5 | H5C1 | 72.1° | 178.7° |
| C3 | C4 | C5 | H5C2 | 178.4° | 58.5° |
| H3 | C3 | C20 | N1 | 64.4° | 65.4° |
| H3 | C3 | C20 | H201 | 170.3° | 54.5° |
| H3 | C3 | C20 | H202 | 60.8° | 174.9° |
| H3 | C3 | C4 | C5 | 64.8° | 58.6° |
| H3 | C3 | C4 | H4C1 | 60.5° | 178.6° |
| H3 | C3 | C4 | H4C2 | 170.0° | 61.4° |
| N1 | C20 | H201 | H202 | 117.8° | 120.4° |
| C20 | N1 | C6 | C5 | 54.4° | 53.6° |
| C20 | N1 | C6 | C10 | 179.8° | 180.0° |
| C20 | N1 | C6 | H6C1 | 179.6° | 66.2° |
| C20 | N1 | C6 | H6C2 | 70.9° | 173.4° |
| C20 | N1 | C10 | C7 | 3.1° | 180.0° |
| C20 | N1 | C10 | O11 | 179.7° | 0.0° |
| H201 | C20 | N1 | C6 | 68.2° | 173.4° |
| H201 | C20 | N1 | C10 | 112.0° | 6.6° |
| H202 | C20 | N1 | C6 | 177.7° | 66.1° |
| H202 | C20 | N1 | C10 | 2.5° | 113.9° |
| C5 | C4 | H4C1 | H4C2 | 117.4° | 120.0° |
| C4 | C5 | C6 | H5C1 | 125.2° | 119.9° |
| C4 | C5 | C6 | H5C2 | 125.2° | 120.0° |
| C4 | C5 | H5C1 | H5C2 | 117.3° | 120.2° |
| C4 | C5 | C6 | N1 | 51.1° | 54.6° |
| C4 | C5 | C6 | H6C1 | 176.4° | 65.2° |
| C4 | C5 | C6 | H6C2 | 74.1° | 174.4° |
| H4C1 | C4 | C5 | C6 | 178.4° | 58.7° |
| H4C1 | C4 | C5 | H5C1 | 53.2° | 61.3° |
| H4C1 | C4 | C5 | H5C2 | 56.3° | 178.6° |
| H4C2 | C4 | C5 | C6 | 72.1° | 178.7° |
| H4C2 | C4 | C5 | H5C1 | 162.7° | 58.7° |
| H4C2 | C4 | C5 | H5C2 | 53.1° | 61.4° |
| C6 | C5 | H5C1 | H5C2 | 117.3° | 120.0° |
| C5 | C6 | N1 | H6C1 | 125.3° | 119.8° |
| C5 | C6 | N1 | H6C2 | 125.3° | 119.8° |
| C5 | C6 | N1 | C10 | 125.4° | 126.4° |
| C5 | C6 | H6C1 | H6C2 | 117.8° | 120.4° |
| H5C1 | C5 | C6 | N1 | 74.1° | 174.6° |
| H5C1 | C5 | C6 | H6C1 | 51.1° | 54.8° |
| H5C1 | C5 | C6 | H6C2 | 160.6° | 65.6° |
| H5C2 | C5 | C6 | N1 | 176.4° | 65.3° |
| H5C2 | C5 | C6 | H6C1 | 58.4° | 174.9° |
| H5C2 | C5 | C6 | H6C2 | 51.1° | 54.5° |
| N1 | C6 | H6C1 | H6C2 | 117.8° | 120.3° |
| C6 | N1 | C10 | C7 | 176.6° | 0.0° |
| C6 | N1 | C10 | O11 | 0.6° | 180.0° |
| C10 | N1 | C6 | H6C1 | 0.1° | 113.8° |
| C10 | N1 | C6 | H6C2 | 109.4° | 6.6° |
| N1 | C10 | C7 | O11 | 177.3° | 180.0° |
| N1 | C10 | C7 | H7C1 | 180.0° | 180.0° |
| N1 | C10 | C7 | H7C2 | 54.7° | 60.0° |
| N1 | C10 | C7 | H7C3 | 54.7° | 60.0° |
| C10 | C7 | H7C1 | H7C2 | 125.3° | 120.0° |
| C10 | C7 | H7C1 | H7C3 | 125.2° | 120.0° |
| C10 | C7 | H7C2 | H7C3 | 114.5° | 119.9° |
| H7C1 | C7 | H7C2 | H7C3 | 114.5° | 120.0° |
| H7C1 | C7 | C10 | O11 | 2.7° | 0.0° |
| H7C2 | C7 | C10 | O11 | 128.0° | 120.0° |
| H7C3 | C7 | C10 | O11 | 122.6° | 120.0° |
