3HE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O | C4 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | O3 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| O1 | C11 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | N | sing | 1.34Å | 1.37Å | |
| C9 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| N | C12 | sing | 1.34Å | 1.38Å | |
| C12 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C3 | C4 | 112.1° | 109.6° |
| C14 | C3 | C2 | 111.7° | 109.6° |
| C14 | C3 | H4 | 107.4° | 109.8° |
| C3 | C14 | H18 | 109.5° | 109.5° |
| C3 | C14 | H19 | 109.5° | 109.4° |
| C3 | C14 | H20 | 109.5° | 109.5° |
| C4 | C3 | C2 | 110.4° | 108.6° |
| C3 | C4 | O | 121.9° | 120.9° |
| C3 | C4 | C5 | 116.0° | 118.3° |
| C4 | C3 | H4 | 107.6° | 109.6° |
| C3 | C2 | C1 | 109.8° | 109.4° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H3 | 109.4° | 109.5° |
| C2 | C3 | H4 | 107.4° | 109.7° |
| O | C4 | C5 | 122.0° | 120.8° |
| C4 | C5 | C7 | 111.2° | 109.6° |
| C4 | C5 | C6 | 109.2° | 108.5° |
| C4 | C5 | H5 | 109.4° | 109.6° |
| C | C1 | C2 | 111.6° | 109.4° |
| C | C1 | C6 | 111.0° | 109.4° |
| C | C1 | H1 | 108.3° | 109.4° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.4° | 109.5° |
| C2 | C1 | C6 | 109.0° | 109.8° |
| C2 | C1 | H1 | 108.4° | 109.4° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C7 | C5 | C6 | 108.6° | 109.7° |
| C5 | C7 | C8 | 111.7° | 109.5° |
| C5 | C7 | O3 | 110.1° | 109.4° |
| C7 | C5 | H5 | 109.4° | 109.6° |
| C5 | C7 | H16 | 108.7° | 109.5° |
| C5 | C6 | C1 | 111.6° | 109.4° |
| C6 | C5 | H5 | 109.0° | 109.7° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C5 | C6 | H7 | 109.0° | 109.4° |
| C6 | C1 | H1 | 108.5° | 109.4° |
| C1 | C6 | H6 | 108.9° | 109.5° |
| C1 | C6 | H7 | 108.9° | 109.5° |
| C8 | C7 | O3 | 108.4° | 109.5° |
| C7 | C8 | C9 | 112.8° | 109.5° |
| C7 | C8 | H14 | 108.6° | 109.5° |
| C7 | C8 | H15 | 108.7° | 109.5° |
| C8 | C7 | H16 | 108.1° | 109.5° |
| O3 | C7 | H16 | 109.8° | 109.5° |
| C7 | O3 | H17 | 109.5° | 114.0° |
| C11 | C10 | C9 | 113.7° | 109.2° |
| C10 | C11 | O1 | 123.1° | 119.4° |
| C10 | C11 | N | 116.5° | 121.3° |
| C11 | C10 | H9 | 108.4° | 109.5° |
| C11 | C10 | H10 | 108.4° | 109.5° |
| C10 | C9 | C8 | 109.4° | 109.6° |
| C10 | C9 | C13 | 107.3° | 108.7° |
| C9 | C10 | H9 | 108.4° | 109.5° |
| C9 | C10 | H10 | 108.4° | 109.5° |
| C10 | C9 | H13 | 108.3° | 109.6° |
| O1 | C11 | N | 120.4° | 119.4° |
| C8 | C9 | C13 | 114.8° | 109.7° |
| C8 | C9 | H13 | 108.5° | 109.8° |
| C9 | C8 | H14 | 108.6° | 109.5° |
| C9 | C8 | H15 | 108.6° | 109.5° |
| C11 | N | C12 | 126.3° | 122.6° |
| C11 | N | H8 | 116.8° | 118.7° |
| C9 | C13 | C12 | 112.3° | 109.3° |
| C9 | C13 | H11 | 108.8° | 109.6° |
| C9 | C13 | H12 | 108.8° | 109.4° |
| C13 | C9 | H13 | 108.4° | 109.4° |
| C13 | C12 | N | 117.3° | 121.3° |
| C13 | C12 | O2 | 122.6° | 119.3° |
| C12 | C13 | H11 | 108.8° | 109.5° |
| C12 | C13 | H12 | 108.8° | 109.5° |
| N | C12 | O2 | 120.2° | 119.4° |
| C12 | N | H8 | 116.8° | 118.7° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.4° | 109.6° |
| H14 | C8 | H15 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.5° |
| H21 | C | H22 | 109.5° | 109.4° |
| H21 | C | H23 | 109.5° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C3 | C4 | C2 | 125.2° | 119.7° |
| C14 | C3 | C4 | H4 | 117.9° | 120.5° |
| C14 | C3 | C2 | H4 | 117.6° | 120.6° |
| C14 | C3 | C4 | O | 5.1° | 8.9° |
| C14 | C3 | C4 | C5 | 176.2° | 171.0° |
| C14 | C3 | C2 | C1 | 179.2° | 174.3° |
| C14 | C3 | C2 | H2 | 59.2° | 54.4° |
| C14 | C3 | C2 | H3 | 60.7° | 65.6° |
| C3 | C14 | H18 | H19 | 120.0° | 120.0° |
| C3 | C14 | H18 | H20 | 120.0° | 120.0° |
| C3 | C14 | H19 | H20 | 120.0° | 120.0° |
| C4 | C3 | C2 | H4 | 117.0° | 119.7° |
| C3 | C4 | O | C5 | 178.7° | 179.9° |
| C4 | C3 | C2 | C1 | 55.4° | 54.7° |
| C3 | C4 | C5 | C7 | 169.4° | 171.1° |
| C3 | C4 | C5 | C6 | 49.6° | 51.3° |
| C4 | C3 | C2 | H2 | 175.4° | 65.3° |
| C4 | C3 | C2 | H3 | 64.7° | 174.7° |
| C3 | C4 | C5 | H5 | 69.7° | 68.6° |
| C4 | C3 | C14 | H18 | 180.0° | 60.0° |
| C4 | C3 | C14 | H19 | 60.0° | 180.0° |
| C4 | C3 | C14 | H20 | 60.0° | 60.0° |
| C2 | C3 | C4 | O | 130.2° | 128.6° |
| C2 | C3 | C4 | C5 | 51.0° | 51.3° |
| C3 | C2 | C1 | C | 61.3° | 56.4° |
| C3 | C2 | C1 | H2 | 120.1° | 120.0° |
| C3 | C2 | C1 | H3 | 120.1° | 120.0° |
| C3 | C2 | C1 | C6 | 61.7° | 63.6° |
| C3 | C2 | C1 | H1 | 179.6° | 176.3° |
| C3 | C2 | H2 | H3 | 119.9° | 120.0° |
| C2 | C3 | C14 | H18 | 55.5° | 59.0° |
| C2 | C3 | C14 | H19 | 175.6° | 61.0° |
| C2 | C3 | C14 | H20 | 64.5° | 179.1° |
| O | C4 | C5 | C7 | 11.8° | 8.9° |
| O | C4 | C5 | C6 | 131.6° | 128.7° |
| O | C4 | C3 | H4 | 112.8° | 111.6° |
| O | C4 | C5 | H5 | 109.1° | 111.5° |
| C4 | C5 | C7 | C6 | 120.2° | 119.1° |
| C4 | C5 | C7 | H5 | 120.9° | 120.4° |
| C4 | C5 | C6 | H5 | 119.5° | 119.8° |
| C4 | C5 | C6 | C1 | 54.3° | 54.6° |
| C4 | C5 | C7 | C8 | 155.2° | 174.8° |
| C4 | C5 | C7 | O3 | 84.2° | 65.2° |
| C5 | C4 | C3 | H4 | 65.9° | 68.4° |
| C4 | C5 | C6 | H6 | 66.0° | 174.6° |
| C4 | C5 | C6 | H7 | 174.6° | 65.4° |
| C4 | C5 | C7 | H16 | 36.0° | 54.8° |
| C | C1 | C2 | C6 | 122.9° | 120.0° |
| C | C1 | C2 | H1 | 119.1° | 119.8° |
| C | C1 | C6 | C5 | 61.4° | 56.5° |
| C | C1 | C6 | H1 | 118.9° | 119.8° |
| C | C1 | C2 | H2 | 58.8° | 176.5° |
| C | C1 | C2 | H3 | 178.7° | 63.6° |
| C | C1 | C6 | H6 | 178.3° | 63.5° |
| C | C1 | C6 | H7 | 59.0° | 176.4° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H23 | 120.0° | 120.0° |
| C1 | C | H22 | H23 | 120.0° | 120.1° |
| C2 | C1 | C6 | C5 | 61.9° | 63.5° |
| C2 | C1 | C6 | H1 | 117.9° | 120.2° |
| C1 | C2 | H2 | H3 | 119.8° | 120.0° |
| C1 | C2 | C3 | H4 | 61.7° | 65.1° |
| C2 | C1 | C6 | H6 | 58.4° | 176.4° |
| C2 | C1 | C6 | H7 | 177.8° | 56.4° |
| C2 | C1 | C | H21 | 180.0° | 60.3° |
| C2 | C1 | C | H22 | 60.0° | 59.7° |
| C2 | C1 | C | H23 | 60.0° | 179.7° |
| C7 | C5 | C6 | H5 | 119.1° | 120.5° |
| C7 | C5 | C6 | C1 | 175.7° | 174.3° |
| C5 | C7 | C8 | O3 | 121.5° | 120.0° |
| C5 | C7 | C8 | H16 | 119.5° | 120.0° |
| C5 | C7 | O3 | H16 | 119.6° | 120.0° |
| C5 | C7 | C8 | C9 | 177.3° | 173.5° |
| C7 | C5 | C6 | H6 | 55.4° | 65.6° |
| C7 | C5 | C6 | H7 | 64.0° | 54.3° |
| C5 | C7 | C8 | H14 | 62.2° | 66.5° |
| C5 | C7 | C8 | H15 | 56.8° | 53.4° |
| C5 | C7 | O3 | H17 | 180.0° | 60.0° |
| C5 | C6 | C1 | H6 | 120.3° | 120.0° |
| C5 | C6 | C1 | H7 | 120.3° | 120.0° |
| C6 | C5 | C7 | C8 | 84.6° | 66.1° |
| C6 | C5 | C7 | O3 | 35.9° | 53.9° |
| C5 | C6 | C1 | H1 | 179.8° | 176.3° |
| C5 | C6 | H6 | H7 | 119.0° | 120.0° |
| C6 | C5 | C7 | H16 | 156.2° | 173.9° |
| C6 | C1 | C2 | H2 | 178.3° | 56.4° |
| C6 | C1 | C2 | H3 | 58.4° | 176.4° |
| C1 | C6 | C5 | H5 | 65.1° | 65.2° |
| C1 | C6 | H6 | H7 | 119.0° | 120.0° |
| C6 | C1 | C | H21 | 58.2° | 60.0° |
| C6 | C1 | C | H22 | 61.8° | 180.0° |
| C6 | C1 | C | H23 | 178.2° | 60.0° |
| C8 | C7 | O3 | H16 | 117.9° | 120.0° |
| C7 | C8 | C9 | C10 | 68.6° | 175.0° |
| C7 | C8 | C9 | H14 | 120.5° | 120.0° |
| C7 | C8 | C9 | H15 | 120.5° | 120.0° |
| C7 | C8 | C9 | C13 | 170.8° | 65.7° |
| C8 | C7 | C5 | H5 | 34.3° | 54.5° |
| C7 | C8 | C9 | H13 | 49.4° | 54.5° |
| C7 | C8 | H14 | H15 | 118.5° | 120.0° |
| C8 | C7 | O3 | H17 | 57.6° | 60.0° |
| O3 | C7 | C8 | C9 | 55.8° | 66.6° |
| O3 | C7 | C5 | H5 | 154.9° | 174.5° |
| O3 | C7 | C8 | H14 | 176.2° | 53.4° |
| O3 | C7 | C8 | H15 | 64.7° | 173.4° |
| C11 | C10 | C9 | H9 | 120.6° | 119.9° |
| C11 | C10 | C9 | H10 | 120.7° | 119.9° |
| C10 | C11 | O1 | N | 179.9° | 179.9° |
| C11 | C10 | C9 | C8 | 178.9° | 175.4° |
| C11 | C10 | C9 | C13 | 53.8° | 55.5° |
| C10 | C11 | N | C12 | 2.1° | 0.4° |
| C10 | C11 | N | H8 | 177.9° | 179.5° |
| C11 | C10 | H9 | H10 | 118.1° | 120.1° |
| C11 | C10 | C9 | H13 | 63.1° | 64.1° |
| C9 | C10 | C11 | O1 | 153.7° | 150.8° |
| C10 | C9 | C8 | C13 | 120.7° | 119.3° |
| C10 | C9 | C8 | H13 | 118.0° | 120.5° |
| C9 | C10 | C11 | N | 26.4° | 29.0° |
| C10 | C9 | C13 | H13 | 116.8° | 119.7° |
| C10 | C9 | C13 | C12 | 55.3° | 55.3° |
| C9 | C10 | H9 | H10 | 118.1° | 120.2° |
| C10 | C9 | C13 | H11 | 65.1° | 175.3° |
| C10 | C9 | C13 | H12 | 175.8° | 64.6° |
| C10 | C9 | C8 | H14 | 51.9° | 65.0° |
| C10 | C9 | C8 | H15 | 170.9° | 55.0° |
| O1 | C11 | N | C12 | 177.8° | 179.5° |
| O1 | C11 | N | H8 | 2.1° | 0.6° |
| O1 | C11 | C10 | H9 | 85.7° | 89.2° |
| O1 | C11 | C10 | H10 | 33.0° | 30.9° |
| C8 | C9 | C13 | H13 | 121.4° | 120.5° |
| C8 | C9 | C13 | C12 | 177.1° | 175.1° |
| C8 | C9 | C10 | H9 | 58.3° | 55.4° |
| C8 | C9 | C10 | H10 | 60.5° | 64.8° |
| C8 | C9 | C13 | H11 | 56.7° | 64.8° |
| C8 | C9 | C13 | H12 | 62.4° | 55.3° |
| C9 | C8 | H14 | H15 | 118.5° | 120.0° |
| C9 | C8 | C7 | H16 | 63.2° | 53.5° |
| C11 | N | C12 | C13 | 0.1° | 0.2° |
| C11 | N | C12 | H8 | 180.0° | 179.9° |
| C11 | N | C12 | O2 | 179.8° | 179.4° |
| N | C11 | C10 | H9 | 94.2° | 90.9° |
| N | C11 | C10 | H10 | 147.0° | 149.0° |
| C9 | C13 | C12 | H11 | 120.5° | 120.0° |
| C9 | C13 | C12 | H12 | 120.4° | 119.8° |
| C9 | C13 | C12 | N | 30.4° | 28.6° |
| C9 | C13 | C12 | O2 | 149.4° | 151.0° |
| C13 | C9 | C10 | H9 | 66.8° | 64.5° |
| C13 | C9 | C10 | H10 | 174.4° | 175.4° |
| C9 | C13 | H11 | H12 | 118.7° | 120.0° |
| C13 | C9 | C8 | H14 | 68.8° | 54.3° |
| C13 | C9 | C8 | H15 | 50.3° | 174.3° |
| C13 | C12 | N | O2 | 179.8° | 179.6° |
| C13 | C12 | N | H8 | 179.9° | 179.7° |
| C12 | C13 | H11 | H12 | 118.7° | 120.1° |
| C12 | C13 | C9 | H13 | 61.5° | 64.4° |
| N | C12 | C13 | H11 | 90.0° | 148.7° |
| N | C12 | C13 | H12 | 150.9° | 91.1° |
| O2 | C12 | N | H8 | 0.3° | 0.6° |
| O2 | C12 | C13 | H11 | 90.1° | 31.0° |
| O2 | C12 | C13 | H12 | 29.0° | 89.2° |
| H1 | C1 | C2 | H2 | 60.3° | 63.7° |
| H1 | C1 | C2 | H3 | 59.5° | 56.3° |
| H1 | C1 | C6 | H6 | 59.4° | 56.3° |
| H1 | C1 | C6 | H7 | 59.9° | 63.7° |
| H1 | C1 | C | H21 | 60.8° | 179.9° |
| H1 | C1 | C | H22 | 179.2° | 60.2° |
| H1 | C1 | C | H23 | 59.2° | 59.9° |
| H2 | C2 | C3 | H4 | 58.4° | 174.9° |
| H3 | C2 | C3 | H4 | 178.3° | 54.9° |
| H4 | C3 | C14 | H18 | 62.0° | 179.5° |
| H4 | C3 | C14 | H19 | 58.0° | 59.5° |
| H4 | C3 | C14 | H20 | 178.0° | 60.4° |
| H5 | C5 | C6 | H6 | 174.5° | 54.8° |
| H5 | C5 | C6 | H7 | 55.2° | 174.8° |
| H5 | C5 | C7 | H16 | 84.9° | 65.6° |
| H9 | C10 | C9 | H13 | 176.3° | 176.0° |
| H10 | C10 | C9 | H13 | 57.6° | 55.8° |
| H11 | C13 | C9 | H13 | 178.1° | 55.6° |
| H12 | C13 | C9 | H13 | 59.0° | 175.7° |
| H13 | C9 | C8 | H14 | 169.9° | 174.6° |
| H13 | C9 | C8 | H15 | 71.1° | 65.5° |
| H14 | C8 | C7 | H16 | 57.3° | 173.5° |
| H15 | C8 | C7 | H16 | 176.3° | 66.6° |
| H16 | C7 | O3 | H17 | 60.4° | 180.0° |
| H18 | C14 | H19 | H20 | 120.0° | 120.1° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
