SJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.37Å | |
| C08 | C09 | sing | 1.53Å | 1.66Å | |
| C07 | C02 | sing | 1.53Å | 1.56Å | |
| C07 | C06 | sing | 1.53Å | 1.66Å | |
| C02 | C03 | sing | 1.53Å | 1.57Å | |
| C06 | C05 | sing | 1.52Å | 1.55Å | |
| C06 | C11 | sing | 1.50Å | 1.46Å | |
| C03 | C04 | sing | 1.53Å | 1.65Å | |
| C05 | C13 | sing | 1.51Å | 1.55Å | |
| C05 | C04 | sing | 1.53Å | 1.57Å | |
| C09 | C10 | sing | 1.50Å | 1.46Å | |
| C13 | C15 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | doub | 1.31Å | 1.33Å | |
| C10 | C11 | doub | 1.30Å | 1.60Å | |
| C10 | C12 | sing | 1.51Å | 1.55Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C14 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C07 | 106.7° | 109.4° |
| C01 | C02 | C03 | 109.7° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C01 | C02 | H8 | 108.5° | 109.4° |
| C07 | C08 | C09 | 111.4° | 108.5° |
| C08 | C07 | C02 | 106.5° | 107.9° |
| C08 | C07 | C06 | 112.7° | 108.1° |
| C08 | C07 | H15 | 110.5° | 110.8° |
| C07 | C08 | H16 | 109.0° | 109.8° |
| C07 | C08 | H17 | 109.0° | 109.7° |
| C08 | C09 | C10 | 112.4° | 110.4° |
| C09 | C08 | H16 | 109.0° | 109.9° |
| C09 | C08 | H17 | 109.0° | 109.3° |
| C08 | C09 | H18 | 108.7° | 109.3° |
| C08 | C09 | H19 | 108.8° | 109.3° |
| C02 | C07 | C06 | 112.2° | 109.8° |
| C07 | C02 | C03 | 115.5° | 109.9° |
| C07 | C02 | H8 | 108.1° | 109.4° |
| C02 | C07 | H15 | 108.0° | 110.0° |
| C07 | C06 | C05 | 107.9° | 110.9° |
| C07 | C06 | C11 | 109.9° | 110.5° |
| C07 | C06 | H14 | 107.7° | 107.7° |
| C06 | C07 | H15 | 106.8° | 110.1° |
| C02 | C03 | C04 | 117.1° | 109.2° |
| C03 | C02 | H8 | 108.0° | 109.4° |
| C02 | C03 | H9 | 107.5° | 109.5° |
| C02 | C03 | H10 | 107.5° | 109.5° |
| C05 | C06 | C11 | 111.9° | 111.1° |
| C06 | C05 | C13 | 115.8° | 109.4° |
| C06 | C05 | C04 | 108.3° | 110.1° |
| C06 | C05 | H13 | 106.4° | 109.2° |
| C05 | C06 | H14 | 109.1° | 108.2° |
| C06 | C11 | C10 | 117.0° | 123.6° |
| C11 | C06 | H14 | 110.2° | 108.3° |
| C06 | C11 | H20 | 121.5° | 118.2° |
| C03 | C04 | C05 | 111.2° | 109.1° |
| C04 | C03 | H9 | 107.5° | 109.5° |
| C04 | C03 | H10 | 107.5° | 109.5° |
| C03 | C04 | H11 | 109.0° | 109.6° |
| C03 | C04 | H12 | 109.0° | 109.5° |
| C13 | C05 | C04 | 113.2° | 109.4° |
| C05 | C13 | C15 | 120.4° | 120.0° |
| C05 | C13 | C14 | 122.0° | 120.0° |
| C13 | C05 | H13 | 106.4° | 109.4° |
| C05 | C04 | H11 | 109.1° | 109.5° |
| C05 | C04 | H12 | 109.0° | 109.6° |
| C04 | C05 | H13 | 106.2° | 109.4° |
| C09 | C10 | C11 | 118.1° | 124.1° |
| C09 | C10 | C12 | 120.1° | 117.9° |
| C10 | C09 | H18 | 108.8° | 109.3° |
| C10 | C09 | H19 | 108.7° | 109.4° |
| C15 | C13 | C14 | 117.5° | 120.0° |
| C13 | C15 | H2 | 109.5° | 109.5° |
| C13 | C15 | H3 | 109.5° | 109.5° |
| C13 | C15 | H4 | 109.5° | 109.5° |
| C13 | C14 | H25 | 120.0° | 120.0° |
| C13 | C14 | H26 | 120.0° | 120.0° |
| C11 | C10 | C12 | 120.6° | 118.0° |
| C10 | C11 | H20 | 121.5° | 118.2° |
| C10 | C12 | H22 | 109.5° | 109.4° |
| C10 | C12 | H23 | 109.5° | 109.5° |
| C10 | C12 | H24 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H2 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.6° |
| H11 | C04 | H12 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.5° | 109.7° |
| H18 | C09 | H19 | 109.4° | 109.2° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H22 | C12 | H24 | 109.5° | 109.5° |
| H23 | C12 | H24 | 109.5° | 109.5° |
| H25 | C14 | H26 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C07 | C08 | 73.8° | 64.0° |
| C01 | C02 | C07 | C03 | 122.3° | 120.2° |
| C01 | C02 | C07 | H8 | 116.6° | 119.8° |
| C01 | C02 | C07 | C06 | 162.4° | 178.4° |
| C01 | C02 | C03 | H8 | 118.1° | 119.8° |
| C01 | C02 | C03 | C04 | 151.9° | 179.1° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | C03 | H9 | 30.8° | 61.0° |
| C01 | C02 | C03 | H10 | 87.0° | 59.2° |
| C01 | C02 | C07 | H15 | 44.9° | 57.1° |
| C07 | C08 | C09 | H16 | 120.3° | 120.0° |
| C07 | C08 | C09 | H17 | 120.3° | 119.6° |
| C08 | C07 | C02 | C06 | 123.8° | 117.6° |
| C08 | C07 | C02 | H15 | 118.7° | 121.0° |
| C08 | C07 | C06 | H15 | 121.5° | 121.2° |
| C08 | C07 | C02 | C03 | 164.0° | 175.9° |
| C08 | C07 | C06 | C05 | 179.9° | 174.4° |
| C08 | C07 | C06 | C11 | 57.6° | 50.7° |
| C07 | C08 | C09 | C10 | 50.4° | 48.7° |
| C08 | C07 | C02 | H8 | 42.8° | 55.8° |
| C08 | C07 | C06 | H14 | 62.5° | 67.4° |
| C07 | C08 | H16 | H17 | 119.1° | 120.6° |
| C07 | C08 | C09 | H18 | 70.0° | 168.9° |
| C07 | C08 | C09 | H19 | 170.9° | 71.6° |
| C09 | C08 | C07 | C02 | 62.9° | 51.3° |
| C09 | C08 | C07 | C06 | 60.6° | 67.4° |
| C08 | C09 | C10 | H18 | 120.4° | 120.2° |
| C08 | C09 | C10 | H19 | 120.5° | 120.3° |
| C08 | C09 | C10 | C11 | 34.2° | 16.5° |
| C08 | C09 | C10 | C12 | 158.4° | 163.9° |
| C09 | C08 | C07 | H15 | 180.0° | 171.9° |
| C09 | C08 | H16 | H17 | 119.1° | 120.2° |
| C08 | C09 | H18 | H19 | 118.7° | 119.5° |
| C02 | C07 | C06 | H15 | 118.2° | 121.3° |
| C07 | C02 | C03 | H8 | 121.2° | 120.1° |
| C02 | C07 | C06 | C05 | 59.6° | 56.9° |
| C02 | C07 | C06 | C11 | 62.7° | 66.8° |
| C07 | C02 | C03 | C04 | 31.2° | 60.7° |
| C07 | C02 | C01 | H5 | 180.0° | 60.4° |
| C07 | C02 | C01 | H6 | 60.0° | 59.5° |
| C07 | C02 | C01 | H7 | 60.0° | 179.6° |
| C07 | C02 | C03 | H9 | 89.9° | 59.2° |
| C07 | C02 | C03 | H10 | 152.3° | 179.4° |
| C02 | C07 | C06 | H14 | 177.2° | 175.1° |
| C02 | C07 | C08 | H16 | 57.4° | 68.8° |
| C02 | C07 | C08 | H17 | 176.8° | 170.6° |
| C06 | C07 | C02 | C03 | 40.1° | 58.3° |
| C07 | C06 | C05 | C11 | 121.0° | 123.3° |
| C07 | C06 | C05 | H14 | 116.7° | 117.9° |
| C07 | C06 | C11 | H14 | 118.6° | 117.7° |
| C07 | C06 | C05 | C13 | 162.8° | 178.0° |
| C07 | C06 | C05 | C04 | 68.9° | 57.8° |
| C07 | C06 | C11 | C10 | 39.9° | 18.5° |
| C06 | C07 | C02 | H8 | 81.0° | 61.8° |
| C07 | C06 | C05 | H13 | 44.9° | 62.3° |
| C06 | C07 | C08 | H16 | 179.1° | 172.5° |
| C06 | C07 | C08 | H17 | 59.7° | 51.9° |
| C07 | C06 | C11 | H20 | 140.2° | 161.5° |
| C02 | C03 | C04 | H9 | 121.1° | 119.9° |
| C02 | C03 | C04 | H10 | 121.1° | 119.9° |
| C02 | C03 | C04 | C05 | 39.9° | 61.1° |
| C03 | C02 | C01 | H5 | 54.1° | 60.0° |
| C03 | C02 | C01 | H6 | 65.9° | 180.0° |
| C03 | C02 | C01 | H7 | 174.2° | 60.0° |
| C02 | C03 | H9 | H10 | 116.5° | 120.1° |
| C02 | C03 | C04 | H11 | 160.2° | 179.0° |
| C02 | C03 | C04 | H12 | 80.4° | 58.9° |
| C03 | C02 | C07 | H15 | 77.3° | 63.1° |
| C05 | C06 | C11 | H14 | 121.6° | 118.7° |
| C06 | C05 | C04 | C03 | 59.0° | 59.6° |
| C06 | C05 | C13 | C04 | 125.9° | 120.6° |
| C06 | C05 | C13 | H13 | 117.9° | 119.6° |
| C06 | C05 | C04 | H13 | 113.9° | 120.0° |
| C06 | C05 | C13 | C15 | 175.4° | 75.1° |
| C06 | C05 | C13 | C14 | 3.0° | 104.9° |
| C05 | C06 | C11 | C10 | 159.7° | 142.1° |
| C06 | C05 | C04 | H11 | 179.3° | 179.5° |
| C06 | C05 | C04 | H12 | 61.2° | 60.3° |
| C05 | C06 | C07 | H15 | 58.6° | 64.4° |
| C05 | C06 | C11 | H20 | 20.3° | 37.9° |
| C11 | C06 | C05 | C13 | 76.2° | 54.7° |
| C11 | C06 | C05 | C04 | 52.1° | 65.5° |
| C06 | C11 | C10 | C09 | 34.0° | 0.9° |
| C06 | C11 | C10 | H20 | 180.0° | 179.9° |
| C06 | C11 | C10 | C12 | 158.7° | 179.5° |
| C11 | C06 | C05 | H13 | 165.9° | 174.4° |
| C11 | C06 | C07 | H15 | 179.1° | 171.9° |
| C03 | C04 | C05 | C13 | 171.2° | 179.8° |
| C03 | C04 | C05 | H11 | 120.3° | 119.9° |
| C03 | C04 | C05 | H12 | 120.2° | 119.9° |
| C04 | C03 | C02 | H8 | 90.0° | 59.3° |
| C04 | C03 | H9 | H10 | 116.5° | 120.2° |
| C03 | C04 | H11 | H12 | 119.2° | 120.2° |
| C03 | C04 | C05 | H13 | 54.9° | 60.5° |
| C13 | C05 | C04 | H13 | 116.3° | 119.8° |
| C05 | C13 | C15 | C14 | 178.5° | 180.0° |
| C05 | C13 | C15 | H2 | 180.0° | 95.0° |
| C05 | C13 | C15 | H3 | 60.0° | 24.9° |
| C05 | C13 | C15 | H4 | 60.0° | 144.9° |
| C13 | C05 | C04 | H11 | 50.9° | 60.4° |
| C13 | C05 | C04 | H12 | 68.5° | 59.9° |
| C13 | C05 | C06 | H14 | 46.1° | 64.0° |
| C05 | C13 | C14 | H25 | 178.5° | 180.0° |
| C05 | C13 | C14 | H26 | 1.5° | 0.0° |
| C04 | C05 | C13 | C15 | 58.7° | 164.3° |
| C04 | C05 | C13 | C14 | 122.9° | 15.7° |
| C05 | C04 | C03 | H9 | 81.2° | 58.8° |
| C05 | C04 | C03 | H10 | 161.0° | 179.0° |
| C05 | C04 | H11 | H12 | 119.2° | 120.3° |
| C04 | C05 | C06 | H14 | 174.4° | 175.8° |
| C09 | C10 | C11 | C12 | 167.3° | 179.6° |
| C10 | C09 | C08 | H16 | 170.7° | 168.7° |
| C10 | C09 | C08 | H17 | 69.8° | 70.9° |
| C10 | C09 | H18 | H19 | 118.7° | 119.6° |
| C09 | C10 | C11 | H20 | 146.0° | 179.2° |
| C09 | C10 | C12 | H22 | 180.0° | 179.7° |
| C09 | C10 | C12 | H23 | 60.0° | 59.7° |
| C09 | C10 | C12 | H24 | 60.0° | 60.3° |
| C13 | C15 | H2 | H3 | 120.0° | 120.0° |
| C13 | C15 | H2 | H4 | 120.0° | 120.1° |
| C13 | C15 | H3 | H4 | 120.0° | 120.0° |
| C15 | C13 | C05 | H13 | 57.5° | 44.5° |
| C15 | C13 | C14 | H25 | 0.0° | 0.0° |
| C15 | C13 | C14 | H26 | 180.0° | 180.0° |
| C14 | C13 | C15 | H2 | 1.5° | 85.0° |
| C14 | C13 | C15 | H3 | 118.5° | 155.1° |
| C14 | C13 | C15 | H4 | 121.5° | 35.1° |
| C14 | C13 | C05 | H13 | 120.9° | 135.5° |
| C13 | C14 | H25 | H26 | 180.0° | 179.9° |
| C10 | C11 | C06 | H14 | 78.7° | 99.1° |
| C11 | C10 | C09 | H18 | 86.2° | 136.7° |
| C11 | C10 | C09 | H19 | 154.7° | 103.9° |
| C11 | C10 | C12 | H22 | 13.0° | 0.0° |
| C11 | C10 | C12 | H23 | 107.0° | 120.0° |
| C11 | C10 | C12 | H24 | 133.0° | 120.0° |
| C12 | C10 | C09 | H18 | 81.1° | 43.7° |
| C12 | C10 | C09 | H19 | 38.0° | 75.7° |
| C12 | C10 | C11 | H20 | 21.3° | 0.5° |
| C10 | C12 | H22 | H23 | 120.0° | 120.0° |
| C10 | C12 | H22 | H24 | 120.0° | 120.0° |
| C10 | C12 | H23 | H24 | 120.0° | 120.0° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | C02 | H8 | 63.7° | 179.8° |
| H6 | C01 | C02 | H8 | 176.3° | 60.2° |
| H7 | C01 | C02 | H8 | 56.4° | 59.8° |
| H8 | C02 | C03 | H9 | 148.9° | 179.3° |
| H8 | C02 | C03 | H10 | 31.1° | 60.6° |
| H8 | C02 | C07 | H15 | 161.5° | 176.9° |
| H9 | C03 | C04 | H11 | 39.1° | 61.0° |
| H9 | C03 | C04 | H12 | 158.5° | 178.8° |
| H10 | C03 | C04 | H11 | 78.7° | 59.2° |
| H10 | C03 | C04 | H12 | 40.7° | 61.0° |
| H11 | C04 | C05 | H13 | 65.4° | 59.4° |
| H12 | C04 | C05 | H13 | 175.1° | 179.6° |
| H13 | C05 | C06 | H14 | 71.8° | 55.6° |
| H14 | C06 | C07 | H15 | 59.0° | 53.8° |
| H14 | C06 | C11 | H20 | 101.3° | 80.8° |
| H15 | C07 | C08 | H16 | 59.7° | 51.8° |
| H15 | C07 | C08 | H17 | 59.7° | 68.8° |
| H16 | C08 | C09 | H18 | 50.2° | 71.0° |
| H16 | C08 | C09 | H19 | 68.8° | 48.4° |
| H17 | C08 | C09 | H18 | 169.7° | 49.4° |
| H17 | C08 | C09 | H19 | 50.6° | 168.8° |
| H22 | C12 | H23 | H24 | 120.0° | 120.0° |
