3EP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | C1 | sing | 1.82Å | 1.82Å | |
| P1 | C3 | sing | 1.82Å | 1.83Å | |
| P1 | C5 | sing | 1.82Å | 1.84Å | |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C2 | H23 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.48Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | P1 | C3 | 106.4° | 95.1° |
| C1 | P1 | C5 | 105.5° | 95.0° |
| P1 | C1 | C2 | 114.6° | 109.5° |
| P1 | C1 | H12 | 110.3° | 109.4° |
| P1 | C1 | H11 | 110.3° | 109.5° |
| C3 | P1 | C5 | 104.5° | 95.0° |
| P1 | C3 | C4 | 115.7° | 109.5° |
| P1 | C3 | H32 | 110.0° | 109.4° |
| P1 | C3 | H31 | 110.0° | 109.5° |
| P1 | C5 | C6 | 113.7° | 109.5° |
| P1 | C5 | H52 | 110.6° | 109.4° |
| P1 | C5 | H51 | 110.7° | 109.5° |
| C2 | C1 | H12 | 110.3° | 109.4° |
| C2 | C1 | H11 | 110.4° | 109.4° |
| C1 | C2 | H23 | 114.6° | 109.6° |
| C1 | C2 | H22 | 110.3° | 109.5° |
| C1 | C2 | H21 | 110.3° | 109.5° |
| H12 | C1 | H11 | 99.9° | 109.5° |
| H23 | C2 | H22 | 110.4° | 109.5° |
| H23 | C2 | H21 | 110.3° | 109.4° |
| H22 | C2 | H21 | 100.0° | 109.4° |
| C4 | C3 | H32 | 109.9° | 109.4° |
| C4 | C3 | H31 | 110.0° | 109.5° |
| C3 | C4 | H43 | 115.7° | 109.5° |
| C3 | C4 | H42 | 110.0° | 109.5° |
| C3 | C4 | H41 | 110.0° | 109.5° |
| H32 | C3 | H31 | 100.2° | 109.5° |
| H43 | C4 | H42 | 109.9° | 109.4° |
| H43 | C4 | H41 | 109.9° | 109.5° |
| H42 | C4 | H41 | 100.3° | 109.4° |
| C6 | C5 | H52 | 110.7° | 109.4° |
| C6 | C5 | H51 | 110.7° | 109.5° |
| C5 | C6 | H63 | 113.7° | 109.5° |
| C5 | C6 | H62 | 110.7° | 109.5° |
| C5 | C6 | H61 | 110.6° | 109.5° |
| H52 | C5 | H51 | 99.6° | 109.5° |
| H63 | C6 | H62 | 110.7° | 109.5° |
| H63 | C6 | H61 | 110.7° | 109.4° |
| H62 | C6 | H61 | 99.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | P1 | C3 | C5 | 111.3° | 95.5° |
| P1 | C1 | C2 | H12 | 125.3° | 120.0° |
| P1 | C1 | C2 | H11 | 125.3° | 120.1° |
| P1 | C1 | H12 | H11 | 116.1° | 120.0° |
| P1 | C1 | C2 | H23 | 180.0° | 180.0° |
| P1 | C1 | C2 | H22 | 54.7° | 59.9° |
| P1 | C1 | C2 | H21 | 54.8° | 60.0° |
| C1 | P1 | C3 | C4 | 115.5° | 75.6° |
| C1 | P1 | C3 | H32 | 9.7° | 44.3° |
| C1 | P1 | C3 | H31 | 119.2° | 164.4° |
| C1 | P1 | C5 | C6 | 27.4° | 164.9° |
| C1 | P1 | C5 | H52 | 97.9° | 75.1° |
| C1 | P1 | C5 | H51 | 152.7° | 44.9° |
| C3 | P1 | C1 | C2 | 132.7° | 180.0° |
| C3 | P1 | C1 | H12 | 7.4° | 60.0° |
| C3 | P1 | C1 | H11 | 102.0° | 60.0° |
| P1 | C3 | C4 | H32 | 125.3° | 119.9° |
| P1 | C3 | C4 | H31 | 125.3° | 120.1° |
| P1 | C3 | H32 | H31 | 115.8° | 120.1° |
| P1 | C3 | C4 | H43 | 180.0° | 174.8° |
| P1 | C3 | C4 | H42 | 54.8° | 54.8° |
| P1 | C3 | C4 | H41 | 54.7° | 65.2° |
| C3 | P1 | C5 | C6 | 139.3° | 99.5° |
| C3 | P1 | C5 | H52 | 14.0° | 20.5° |
| C3 | P1 | C5 | H51 | 95.4° | 140.5° |
| C5 | P1 | C1 | C2 | 116.7° | 84.5° |
| C5 | P1 | C1 | H12 | 118.0° | 155.5° |
| C5 | P1 | C1 | H11 | 8.6° | 35.5° |
| C5 | P1 | C3 | C4 | 4.2° | 171.1° |
| C5 | P1 | C3 | H32 | 121.1° | 51.1° |
| C5 | P1 | C3 | H31 | 129.5° | 68.9° |
| P1 | C5 | C6 | H52 | 125.2° | 120.0° |
| P1 | C5 | C6 | H51 | 125.3° | 120.0° |
| P1 | C5 | H52 | H51 | 116.5° | 120.0° |
| P1 | C5 | C6 | H63 | 180.0° | 176.1° |
| P1 | C5 | C6 | H62 | 54.7° | 63.9° |
| P1 | C5 | C6 | H61 | 54.8° | 56.1° |
| C2 | C1 | H12 | H11 | 116.2° | 119.9° |
| C1 | C2 | H23 | H22 | 125.3° | 120.1° |
| C1 | C2 | H23 | H21 | 125.2° | 120.1° |
| C1 | C2 | H22 | H21 | 116.2° | 120.0° |
| H12 | C1 | C2 | H23 | 54.7° | 60.0° |
| H12 | C1 | C2 | H22 | 180.0° | 60.1° |
| H12 | C1 | C2 | H21 | 70.5° | 180.0° |
| H11 | C1 | C2 | H23 | 54.8° | 59.9° |
| H11 | C1 | C2 | H22 | 70.5° | 180.0° |
| H11 | C1 | C2 | H21 | 179.9° | 60.1° |
| H23 | C2 | H22 | H21 | 116.2° | 119.8° |
| C4 | C3 | H32 | H31 | 115.8° | 120.0° |
| C3 | C4 | H43 | H42 | 125.3° | 120.0° |
| C3 | C4 | H43 | H41 | 125.3° | 120.0° |
| C3 | C4 | H42 | H41 | 115.8° | 120.0° |
| H32 | C3 | C4 | H43 | 54.7° | 65.3° |
| H32 | C3 | C4 | H42 | 180.0° | 174.7° |
| H32 | C3 | C4 | H41 | 70.5° | 54.8° |
| H31 | C3 | C4 | H43 | 54.7° | 54.7° |
| H31 | C3 | C4 | H42 | 70.6° | 65.3° |
| H31 | C3 | C4 | H41 | 179.9° | 174.8° |
| H43 | C4 | H42 | H41 | 115.7° | 120.0° |
| C6 | C5 | H52 | H51 | 116.6° | 120.0° |
| C5 | C6 | H63 | H62 | 125.3° | 120.0° |
| C5 | C6 | H63 | H61 | 125.2° | 120.0° |
| C5 | C6 | H62 | H61 | 116.5° | 120.0° |
| H52 | C5 | C6 | H63 | 54.7° | 56.2° |
| H52 | C5 | C6 | H62 | 179.9° | 176.2° |
| H52 | C5 | C6 | H61 | 70.5° | 63.8° |
| H51 | C5 | C6 | H63 | 54.7° | 63.8° |
| H51 | C5 | C6 | H62 | 70.6° | 56.2° |
| H51 | C5 | C6 | H61 | 179.9° | 176.2° |
| H63 | C6 | H62 | H61 | 116.6° | 120.0° |
