LOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C | C5 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C13 | N | sing | 1.47Å | 1.55Å | |
| C3 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | O | sing | 1.44Å | 1.44Å | |
| O1 | C7 | sing | 1.44Å | 1.42Å | |
| N | C9 | sing | 1.47Å | 1.55Å | |
| N | C8 | sing | 1.47Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.55Å | 1.57Å | |
| O | C6 | sing | 1.45Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 110.8° | 109.5° |
| C | C1 | C2 | 111.5° | 109.5° |
| C1 | C | H15 | 109.1° | 109.5° |
| C1 | C | H16 | 109.1° | 109.5° |
| C | C1 | H17 | 109.0° | 109.4° |
| C | C1 | H18 | 109.0° | 109.5° |
| C | C5 | C4 | 109.8° | 109.4° |
| C | C5 | H3 | 109.4° | 109.5° |
| C | C5 | H4 | 109.4° | 109.5° |
| C5 | C | H15 | 109.1° | 109.5° |
| C5 | C | H16 | 109.1° | 109.4° |
| C1 | C2 | C3 | 109.4° | 109.4° |
| C2 | C1 | H17 | 108.9° | 109.4° |
| C2 | C1 | H18 | 109.0° | 109.5° |
| C1 | C2 | H23 | 109.5° | 109.5° |
| C1 | C2 | H24 | 109.5° | 109.5° |
| C5 | C4 | C3 | 109.0° | 109.5° |
| C5 | C4 | H1 | 109.6° | 109.5° |
| C5 | C4 | H2 | 109.6° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| C4 | C5 | H4 | 109.4° | 109.4° |
| C11 | C12 | C13 | 113.6° | 109.3° |
| C12 | C11 | C10 | 109.5° | 109.2° |
| C12 | C11 | H19 | 109.4° | 109.5° |
| C12 | C11 | H20 | 109.5° | 109.6° |
| C11 | C12 | H21 | 108.4° | 109.5° |
| C11 | C12 | H22 | 108.4° | 109.5° |
| C12 | C13 | N | 115.7° | 109.5° |
| C12 | C13 | H12 | 107.9° | 109.4° |
| C12 | C13 | H13 | 107.9° | 109.5° |
| C13 | C12 | H21 | 108.4° | 109.6° |
| C13 | C12 | H22 | 108.4° | 109.5° |
| C2 | C3 | C4 | 111.9° | 109.8° |
| C2 | C3 | O1 | 110.1° | 109.7° |
| C2 | C3 | O | 110.4° | 109.4° |
| C3 | C2 | H23 | 109.5° | 109.5° |
| C3 | C2 | H24 | 109.5° | 109.5° |
| C4 | C3 | O1 | 109.2° | 109.7° |
| C4 | C3 | O | 112.8° | 109.4° |
| C3 | C4 | H1 | 109.6° | 109.5° |
| C3 | C4 | H2 | 109.6° | 109.5° |
| C11 | C10 | C9 | 106.0° | 109.3° |
| C11 | C10 | H10 | 110.3° | 109.5° |
| C11 | C10 | H11 | 110.3° | 109.6° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C13 | N | C9 | 114.5° | 111.2° |
| C13 | N | C8 | 108.2° | 111.0° |
| N | C13 | H12 | 107.9° | 109.4° |
| N | C13 | H13 | 107.9° | 109.5° |
| O1 | C3 | O | 101.9° | 108.8° |
| C3 | O1 | C7 | 102.4° | 107.3° |
| C3 | O | C6 | 109.3° | 104.8° |
| O1 | C7 | C8 | 108.9° | 110.7° |
| O1 | C7 | C6 | 101.9° | 103.1° |
| O1 | C7 | H7 | 111.6° | 110.8° |
| C9 | N | C8 | 109.5° | 111.0° |
| N | C9 | C10 | 111.8° | 109.5° |
| N | C9 | H25 | 108.9° | 109.4° |
| N | C9 | H26 | 108.9° | 109.5° |
| N | C8 | C7 | 112.5° | 109.5° |
| N | C8 | H8 | 108.7° | 109.5° |
| N | C8 | H9 | 108.7° | 109.5° |
| C9 | C10 | H10 | 110.3° | 109.5° |
| C9 | C10 | H11 | 110.3° | 109.5° |
| C10 | C9 | H25 | 108.9° | 109.5° |
| C10 | C9 | H26 | 108.9° | 109.5° |
| C8 | C7 | C6 | 114.8° | 110.7° |
| C8 | C7 | H7 | 109.9° | 110.6° |
| C7 | C8 | H8 | 108.7° | 109.4° |
| C7 | C8 | H9 | 108.7° | 109.5° |
| C7 | C6 | O | 100.8° | 101.7° |
| C7 | C6 | H5 | 111.6° | 111.0° |
| C7 | C6 | H6 | 111.6° | 111.0° |
| C6 | C7 | H7 | 109.5° | 110.7° |
| O | C6 | H5 | 111.6° | 111.0° |
| O | C6 | H6 | 111.6° | 111.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 110.8° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H23 | C2 | H24 | 109.5° | 109.5° |
| H25 | C9 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H15 | 120.2° | 120.1° |
| C1 | C | C5 | H16 | 120.2° | 120.0° |
| C | C1 | C2 | H17 | 120.3° | 119.9° |
| C | C1 | C2 | H18 | 120.3° | 120.0° |
| C1 | C | C5 | C4 | 57.9° | 60.1° |
| C | C1 | C2 | C3 | 56.3° | 59.9° |
| C1 | C | C5 | H3 | 178.0° | 179.9° |
| C1 | C | C5 | H4 | 62.2° | 59.8° |
| C1 | C | H15 | H16 | 119.4° | 120.0° |
| C | C1 | H17 | H18 | 119.1° | 120.0° |
| C | C1 | C2 | H23 | 176.3° | 60.2° |
| C | C1 | C2 | H24 | 63.7° | 179.8° |
| C5 | C | C1 | C2 | 57.2° | 60.2° |
| C | C5 | C4 | H3 | 120.1° | 120.0° |
| C | C5 | C4 | H4 | 120.1° | 119.9° |
| C | C5 | C4 | C3 | 57.8° | 59.7° |
| C | C5 | C4 | H1 | 62.1° | 179.8° |
| C | C5 | C4 | H2 | 177.8° | 60.3° |
| C | C5 | H3 | H4 | 119.8° | 120.1° |
| C5 | C | H15 | H16 | 119.4° | 119.9° |
| C5 | C | C1 | H17 | 63.1° | 179.9° |
| C5 | C | C1 | H18 | 177.5° | 59.9° |
| C1 | C2 | C3 | H23 | 120.0° | 120.0° |
| C1 | C2 | C3 | H24 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 57.6° | 59.7° |
| C1 | C2 | C3 | O1 | 64.0° | 179.7° |
| C1 | C2 | C3 | O | 175.8° | 60.3° |
| C2 | C1 | C | H15 | 63.0° | 59.9° |
| C2 | C1 | C | H16 | 177.4° | 179.8° |
| C2 | C1 | H17 | H18 | 119.0° | 120.1° |
| C1 | C2 | H23 | H24 | 120.0° | 120.1° |
| C5 | C4 | C3 | C2 | 59.1° | 59.7° |
| C5 | C4 | C3 | H1 | 119.9° | 120.0° |
| C5 | C4 | C3 | H2 | 119.9° | 120.0° |
| C5 | C4 | C3 | O1 | 63.1° | 179.7° |
| C5 | C4 | C3 | O | 175.7° | 60.4° |
| C5 | C4 | H1 | H2 | 120.2° | 120.0° |
| C4 | C5 | H3 | H4 | 119.8° | 120.0° |
| C4 | C5 | C | H15 | 62.3° | 60.0° |
| C4 | C5 | C | H16 | 178.1° | 179.9° |
| C11 | C12 | C13 | H21 | 120.6° | 120.0° |
| C11 | C12 | C13 | H22 | 120.6° | 119.9° |
| C12 | C11 | C10 | H19 | 120.0° | 119.9° |
| C12 | C11 | C10 | H20 | 120.0° | 120.0° |
| C11 | C12 | C13 | N | 22.3° | 59.2° |
| C12 | C11 | C10 | C9 | 74.1° | 57.6° |
| C12 | C11 | C10 | H10 | 166.4° | 62.3° |
| C12 | C11 | C10 | H11 | 45.3° | 177.6° |
| C11 | C12 | C13 | H12 | 98.7° | 179.2° |
| C11 | C12 | C13 | H13 | 143.2° | 60.8° |
| C12 | C11 | H19 | H20 | 120.0° | 120.2° |
| C11 | C12 | H21 | H22 | 118.1° | 120.1° |
| C13 | C12 | C11 | C10 | 33.7° | 57.7° |
| C12 | C13 | N | H12 | 120.9° | 119.9° |
| C12 | C13 | N | H13 | 120.9° | 120.1° |
| C12 | C13 | N | C9 | 39.8° | 61.8° |
| C12 | C13 | N | C8 | 162.1° | 174.1° |
| C12 | C13 | H12 | H13 | 117.2° | 120.0° |
| C13 | C12 | C11 | H19 | 86.3° | 62.2° |
| C13 | C12 | C11 | H20 | 153.7° | 177.6° |
| C13 | C12 | H21 | H22 | 118.1° | 120.1° |
| C2 | C3 | C4 | O1 | 122.2° | 120.6° |
| C2 | C3 | C4 | O | 125.3° | 120.1° |
| C2 | C3 | O1 | O | 117.2° | 119.7° |
| C2 | C3 | O1 | C7 | 165.0° | 118.9° |
| C2 | C3 | O | C6 | 148.2° | 95.5° |
| C2 | C3 | C4 | H1 | 60.9° | 179.7° |
| C2 | C3 | C4 | H2 | 179.0° | 60.3° |
| C3 | C2 | C1 | H17 | 64.0° | 179.8° |
| C3 | C2 | C1 | H18 | 176.6° | 60.2° |
| C3 | C2 | H23 | H24 | 120.1° | 120.0° |
| C4 | C3 | O1 | O | 119.6° | 119.6° |
| C4 | C3 | O1 | C7 | 71.8° | 120.4° |
| C4 | C3 | O | C6 | 85.7° | 144.2° |
| C3 | C4 | H1 | H2 | 120.3° | 120.0° |
| C3 | C4 | C5 | H3 | 177.9° | 179.8° |
| C3 | C4 | C5 | H4 | 62.2° | 60.2° |
| C4 | C3 | C2 | H23 | 177.6° | 60.3° |
| C4 | C3 | C2 | H24 | 62.4° | 179.7° |
| C11 | C10 | C9 | N | 55.1° | 59.1° |
| C11 | C10 | C9 | H10 | 119.4° | 119.9° |
| C11 | C10 | C9 | H11 | 119.5° | 120.0° |
| C11 | C10 | H10 | H11 | 121.6° | 120.1° |
| C10 | C11 | H19 | H20 | 120.0° | 120.1° |
| C10 | C11 | C12 | H21 | 86.9° | 62.4° |
| C10 | C11 | C12 | H22 | 154.3° | 177.6° |
| C11 | C10 | C9 | H25 | 175.4° | 179.1° |
| C11 | C10 | C9 | H26 | 65.3° | 60.9° |
| C13 | N | C9 | C8 | 121.6° | 124.1° |
| C13 | N | C9 | C10 | 0.3° | 61.8° |
| C13 | N | C8 | C7 | 94.1° | 170.0° |
| C13 | N | C8 | H8 | 145.4° | 50.1° |
| C13 | N | C8 | H9 | 26.3° | 69.9° |
| N | C13 | H12 | H13 | 117.2° | 120.0° |
| N | C13 | C12 | H21 | 142.9° | 60.7° |
| N | C13 | C12 | H22 | 98.3° | 179.1° |
| C13 | N | C9 | H25 | 120.6° | 178.2° |
| C13 | N | C9 | H26 | 120.0° | 58.2° |
| C3 | O1 | C7 | C8 | 167.1° | 139.8° |
| C3 | O1 | C7 | C6 | 45.3° | 21.3° |
| O1 | C3 | O | C6 | 31.2° | 24.4° |
| O1 | C3 | C4 | H1 | 177.0° | 59.7° |
| O1 | C3 | C4 | H2 | 56.8° | 60.3° |
| C3 | O1 | C7 | H7 | 71.4° | 97.1° |
| O1 | C3 | C2 | H23 | 56.0° | 60.3° |
| O1 | C3 | C2 | H24 | 176.0° | 59.7° |
| O | C3 | O1 | C7 | 47.8° | 0.8° |
| C3 | O | C6 | C7 | 3.5° | 36.1° |
| O | C3 | C4 | H1 | 64.4° | 59.6° |
| O | C3 | C4 | H2 | 55.8° | 179.6° |
| C3 | O | C6 | H5 | 115.1° | 154.2° |
| C3 | O | C6 | H6 | 122.1° | 82.0° |
| O | C3 | C2 | H23 | 55.8° | 179.6° |
| O | C3 | C2 | H24 | 64.2° | 59.6° |
| O1 | C7 | C8 | N | 67.3° | 66.3° |
| O1 | C7 | C8 | C6 | 113.5° | 113.7° |
| O1 | C7 | C8 | H7 | 122.5° | 123.2° |
| O1 | C7 | C6 | H7 | 118.2° | 118.5° |
| O1 | C7 | C6 | O | 25.3° | 35.5° |
| O1 | C7 | C6 | H5 | 143.8° | 153.7° |
| O1 | C7 | C6 | H6 | 93.3° | 82.7° |
| O1 | C7 | C8 | H8 | 172.2° | 53.7° |
| O1 | C7 | C8 | H9 | 53.1° | 173.7° |
| N | C9 | C10 | H25 | 120.3° | 120.0° |
| N | C9 | C10 | H26 | 120.3° | 120.0° |
| C9 | N | C8 | C7 | 140.6° | 65.8° |
| C9 | N | C8 | H8 | 20.1° | 174.2° |
| C9 | N | C8 | H9 | 99.0° | 54.2° |
| N | C9 | C10 | H10 | 174.5° | 60.8° |
| N | C9 | C10 | H11 | 64.4° | 179.2° |
| C9 | N | C13 | H12 | 81.2° | 178.2° |
| C9 | N | C13 | H13 | 160.7° | 58.3° |
| N | C9 | H25 | H26 | 119.0° | 120.0° |
| C8 | N | C9 | C10 | 121.3° | 174.2° |
| N | C8 | C7 | H8 | 120.5° | 120.0° |
| N | C8 | C7 | H9 | 120.4° | 120.0° |
| N | C8 | C7 | C6 | 179.1° | 180.0° |
| N | C8 | C7 | H7 | 55.2° | 56.9° |
| N | C8 | H8 | H9 | 118.6° | 120.0° |
| C8 | N | C13 | H12 | 41.2° | 54.2° |
| C8 | N | C13 | H13 | 77.0° | 65.8° |
| C8 | N | C9 | H25 | 1.0° | 54.2° |
| C8 | N | C9 | H26 | 118.3° | 65.8° |
| C9 | C10 | H10 | H11 | 121.6° | 120.1° |
| C9 | C10 | C11 | H19 | 45.8° | 62.2° |
| C9 | C10 | C11 | H20 | 165.8° | 177.6° |
| C10 | C9 | H25 | H26 | 118.9° | 120.0° |
| C8 | C7 | C6 | H7 | 124.2° | 123.0° |
| C8 | C7 | C6 | O | 142.8° | 154.0° |
| C8 | C7 | C6 | H5 | 98.6° | 87.9° |
| C8 | C7 | C6 | H6 | 24.2° | 35.8° |
| C7 | C8 | H8 | H9 | 118.6° | 120.0° |
| C7 | C6 | O | H5 | 118.6° | 118.1° |
| C7 | C6 | O | H6 | 118.6° | 118.1° |
| C7 | C6 | H5 | H6 | 124.1° | 123.8° |
| C6 | C7 | C8 | H8 | 58.7° | 60.0° |
| C6 | C7 | C8 | H9 | 60.4° | 60.0° |
| O | C6 | H5 | H6 | 124.1° | 123.9° |
| O | C6 | C7 | H7 | 93.0° | 83.0° |
| H1 | C4 | C5 | H3 | 58.0° | 60.2° |
| H1 | C4 | C5 | H4 | 177.9° | 59.8° |
| H2 | C4 | C5 | H3 | 62.2° | 59.7° |
| H2 | C4 | C5 | H4 | 57.7° | 179.8° |
| H3 | C5 | C | H15 | 57.8° | 60.0° |
| H3 | C5 | C | H16 | 61.8° | 59.9° |
| H4 | C5 | C | H15 | 177.7° | 179.9° |
| H4 | C5 | C | H16 | 58.0° | 60.2° |
| H5 | C6 | C7 | H7 | 25.6° | 35.1° |
| H6 | C6 | C7 | H7 | 148.4° | 158.8° |
| H7 | C7 | C8 | H8 | 65.3° | 176.9° |
| H7 | C7 | C8 | H9 | 175.6° | 63.1° |
| H10 | C10 | C11 | H19 | 73.6° | 177.9° |
| H10 | C10 | C11 | H20 | 46.4° | 57.7° |
| H10 | C10 | C9 | H25 | 65.1° | 59.2° |
| H10 | C10 | C9 | H26 | 54.2° | 179.2° |
| H11 | C10 | C11 | H19 | 165.3° | 57.8° |
| H11 | C10 | C11 | H20 | 74.7° | 62.4° |
| H11 | C10 | C9 | H25 | 56.0° | 60.9° |
| H11 | C10 | C9 | H26 | 175.3° | 59.1° |
| H12 | C13 | C12 | H21 | 21.9° | 59.2° |
| H12 | C13 | C12 | H22 | 140.7° | 60.9° |
| H13 | C13 | C12 | H21 | 96.2° | 179.2° |
| H13 | C13 | C12 | H22 | 22.6° | 59.1° |
| H15 | C | C1 | H17 | 176.7° | 60.1° |
| H15 | C | C1 | H18 | 57.3° | 179.9° |
| H16 | C | C1 | H17 | 57.1° | 59.9° |
| H16 | C | C1 | H18 | 62.3° | 60.1° |
| H17 | C1 | C2 | H23 | 56.0° | 59.8° |
| H17 | C1 | C2 | H24 | 176.0° | 60.3° |
| H18 | C1 | C2 | H23 | 63.4° | 179.8° |
| H18 | C1 | C2 | H24 | 56.6° | 59.8° |
| H19 | C11 | C12 | H21 | 153.1° | 177.8° |
| H19 | C11 | C12 | H22 | 34.3° | 57.7° |
| H20 | C11 | C12 | H21 | 33.1° | 57.6° |
| H20 | C11 | C12 | H22 | 85.7° | 62.5° |
