JAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | sing | 1.55Å | 1.55Å | |
| C06 | C04 | sing | 1.55Å | 1.24Å | |
| C07 | C08 | sing | 1.52Å | 1.61Å | |
| O01 | C08 | doub | 1.21Å | 1.20Å | |
| C08 | C05 | sing | 1.51Å | 1.31Å | |
| C04 | C05 | sing | 1.54Å | 1.66Å | |
| C04 | C10 | sing | 1.53Å | 1.46Å | |
| C05 | C09 | sing | 1.53Å | 1.49Å | |
| C10 | C12 | sing | 1.51Å | 1.48Å | |
| O02 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | O03 | sing | 1.34Å | 1.24Å | |
| C09 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | C13 | doub | 1.31Å | 1.31Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.40Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C04 | 99.4° | 102.3° |
| C06 | C07 | C08 | 101.0° | 104.4° |
| C07 | C06 | H4 | 112.0° | 110.8° |
| C07 | C06 | H5 | 111.9° | 110.9° |
| C06 | C07 | H6 | 111.6° | 110.4° |
| C06 | C07 | H7 | 111.6° | 110.4° |
| C06 | C04 | C05 | 103.3° | 103.7° |
| C06 | C04 | C10 | 105.8° | 110.5° |
| C06 | C04 | H2 | 113.6° | 110.7° |
| C04 | C06 | H4 | 111.9° | 110.8° |
| C04 | C06 | H5 | 111.9° | 110.9° |
| C07 | C08 | O01 | 125.3° | 126.4° |
| C07 | C08 | C05 | 104.5° | 107.3° |
| C08 | C07 | H6 | 111.5° | 110.5° |
| C08 | C07 | H7 | 111.6° | 110.5° |
| O01 | C08 | C05 | 130.1° | 126.3° |
| C08 | C05 | C04 | 104.2° | 106.9° |
| C08 | C05 | C09 | 122.7° | 110.0° |
| C08 | C05 | H3 | 114.8° | 110.1° |
| C05 | C04 | C10 | 117.0° | 110.6° |
| C04 | C05 | C09 | 89.8° | 110.0° |
| C05 | C04 | H2 | 107.3° | 110.6° |
| C04 | C05 | H3 | 109.3° | 110.0° |
| C04 | C10 | C12 | 112.8° | 109.4° |
| C10 | C04 | H2 | 109.9° | 110.5° |
| C04 | C10 | H10 | 108.6° | 109.4° |
| C04 | C10 | H11 | 108.6° | 109.5° |
| C05 | C09 | C11 | 113.1° | 109.5° |
| C09 | C05 | H3 | 111.7° | 109.9° |
| C05 | C09 | H8 | 108.6° | 109.5° |
| C05 | C09 | H9 | 108.6° | 109.5° |
| C10 | C12 | O02 | 112.6° | 120.0° |
| C10 | C12 | O03 | 126.1° | 120.0° |
| C12 | C10 | H10 | 108.6° | 109.5° |
| C12 | C10 | H11 | 108.6° | 109.5° |
| O02 | C12 | O03 | 121.2° | 120.0° |
| C12 | O03 | H1 | 109.5° | 117.0° |
| C09 | C11 | C13 | 112.7° | 120.0° |
| C11 | C09 | H8 | 108.6° | 109.5° |
| C11 | C09 | H9 | 108.5° | 109.5° |
| C09 | C11 | H12 | 123.6° | 120.0° |
| C11 | C13 | C14 | 112.1° | 120.0° |
| C13 | C11 | H12 | 123.7° | 120.0° |
| C11 | C13 | H14 | 123.9° | 120.0° |
| C13 | C14 | C15 | 117.2° | 109.5° |
| C14 | C13 | H14 | 123.9° | 120.0° |
| C13 | C14 | H16 | 107.5° | 109.5° |
| C13 | C14 | H17 | 107.5° | 109.5° |
| C15 | C14 | H16 | 107.5° | 109.5° |
| C15 | C14 | H17 | 107.5° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.4° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.4° | 109.4° |
| H4 | C06 | H5 | 109.4° | 110.9° |
| H6 | C07 | H7 | 109.4° | 110.5° |
| H8 | C09 | H9 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.5° | 109.4° |
| H19 | C15 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C04 | H4 | 118.4° | 118.2° |
| C07 | C06 | C04 | H5 | 118.4° | 118.2° |
| C06 | C07 | C08 | H6 | 118.6° | 118.8° |
| C06 | C07 | C08 | H7 | 118.6° | 118.7° |
| C06 | C07 | C08 | O01 | 161.8° | 156.2° |
| C06 | C07 | C08 | C05 | 17.9° | 23.8° |
| C07 | C06 | C04 | C05 | 51.2° | 37.1° |
| C07 | C06 | C04 | C10 | 174.6° | 155.6° |
| C07 | C06 | C04 | H2 | 64.8° | 81.6° |
| C07 | C06 | H4 | H5 | 124.7° | 123.6° |
| C06 | C07 | H6 | H7 | 123.9° | 122.4° |
| C04 | C06 | C07 | C08 | 45.9° | 37.6° |
| C06 | C04 | C05 | C08 | 42.4° | 23.2° |
| C06 | C04 | C05 | C10 | 115.7° | 118.5° |
| C06 | C04 | C05 | H2 | 120.3° | 118.7° |
| C06 | C04 | C10 | H2 | 123.0° | 122.9° |
| C06 | C04 | C05 | C09 | 166.2° | 142.5° |
| C06 | C04 | C10 | C12 | 76.1° | 70.7° |
| C06 | C04 | C05 | H3 | 80.8° | 96.3° |
| C04 | C06 | H4 | H5 | 124.7° | 123.5° |
| C04 | C06 | C07 | H6 | 72.7° | 81.1° |
| C04 | C06 | C07 | H7 | 164.6° | 156.4° |
| C06 | C04 | C10 | H10 | 163.5° | 169.3° |
| C06 | C04 | C10 | H11 | 44.5° | 49.3° |
| C07 | C08 | O01 | C05 | 179.7° | 179.9° |
| C07 | C08 | C05 | C04 | 9.1° | 0.3° |
| C07 | C08 | C05 | C09 | 108.2° | 119.0° |
| C07 | C08 | C05 | H3 | 110.4° | 119.8° |
| C08 | C07 | C06 | H4 | 72.4° | 155.8° |
| C08 | C07 | C06 | H5 | 164.3° | 80.6° |
| C08 | C07 | H6 | H7 | 123.9° | 122.5° |
| O01 | C08 | C05 | C04 | 171.2° | 179.6° |
| O01 | C08 | C05 | C09 | 72.1° | 61.1° |
| O01 | C08 | C05 | H3 | 69.3° | 60.2° |
| O01 | C08 | C07 | H6 | 79.6° | 85.1° |
| O01 | C08 | C07 | H7 | 43.2° | 37.5° |
| C08 | C05 | C04 | C09 | 123.8° | 119.3° |
| C08 | C05 | C04 | H3 | 123.2° | 119.5° |
| C08 | C05 | C04 | C10 | 158.1° | 141.7° |
| C08 | C05 | C09 | H3 | 142.4° | 121.3° |
| C08 | C05 | C09 | C11 | 46.7° | 67.6° |
| C08 | C05 | C04 | H2 | 77.9° | 95.5° |
| C05 | C08 | C07 | H6 | 100.7° | 95.0° |
| C05 | C08 | C07 | H7 | 136.5° | 142.5° |
| C08 | C05 | C09 | H8 | 167.3° | 172.4° |
| C08 | C05 | C09 | H9 | 73.8° | 52.4° |
| C05 | C04 | C10 | H2 | 122.7° | 122.8° |
| C04 | C05 | C09 | H3 | 110.8° | 121.3° |
| C05 | C04 | C10 | C12 | 169.6° | 175.0° |
| C04 | C05 | C09 | C11 | 153.5° | 175.0° |
| C05 | C04 | C06 | H4 | 67.2° | 155.3° |
| C05 | C04 | C06 | H5 | 169.5° | 81.1° |
| C04 | C05 | C09 | H8 | 85.9° | 54.9° |
| C04 | C05 | C09 | H9 | 33.0° | 65.0° |
| C05 | C04 | C10 | H10 | 49.1° | 55.1° |
| C05 | C04 | C10 | H11 | 69.8° | 64.9° |
| C10 | C04 | C05 | C09 | 78.1° | 99.0° |
| C04 | C10 | C12 | H10 | 120.5° | 119.9° |
| C04 | C10 | C12 | H11 | 120.5° | 120.1° |
| C04 | C10 | C12 | O02 | 171.3° | 0.0° |
| C04 | C10 | C12 | O03 | 8.7° | 179.9° |
| C10 | C04 | C05 | H3 | 34.9° | 22.2° |
| C10 | C04 | C06 | H4 | 56.2° | 86.2° |
| C10 | C04 | C06 | H5 | 67.1° | 37.4° |
| C04 | C10 | H10 | H11 | 118.5° | 120.0° |
| C05 | C09 | C11 | H8 | 120.6° | 120.0° |
| C05 | C09 | C11 | H9 | 120.5° | 120.0° |
| C05 | C09 | C11 | C13 | 151.7° | 127.6° |
| C09 | C05 | C04 | H2 | 45.9° | 23.8° |
| C05 | C09 | H8 | H9 | 118.3° | 119.9° |
| C05 | C09 | C11 | H12 | 28.3° | 52.5° |
| C10 | C12 | O02 | O03 | 180.0° | 180.0° |
| C10 | C12 | O03 | H1 | 180.0° | 180.0° |
| C12 | C10 | C04 | H2 | 47.0° | 52.2° |
| C12 | C10 | H10 | H11 | 118.4° | 120.0° |
| O02 | C12 | O03 | H1 | 0.0° | 0.1° |
| O02 | C12 | C10 | H10 | 68.2° | 120.0° |
| O02 | C12 | C10 | H11 | 50.8° | 120.0° |
| O03 | C12 | C10 | H10 | 111.8° | 60.0° |
| O03 | C12 | C10 | H11 | 129.2° | 60.0° |
| C09 | C11 | C13 | H12 | 180.0° | 179.9° |
| C09 | C11 | C13 | C14 | 13.4° | 7.4° |
| C11 | C09 | C05 | H3 | 95.7° | 53.7° |
| C11 | C09 | H8 | H9 | 118.3° | 120.0° |
| C09 | C11 | C13 | H14 | 166.6° | 172.5° |
| C11 | C13 | C14 | H14 | 180.0° | 179.9° |
| C11 | C13 | C14 | C15 | 174.3° | 126.3° |
| C13 | C11 | C09 | H8 | 87.7° | 7.6° |
| C13 | C11 | C09 | H9 | 31.2° | 112.4° |
| C11 | C13 | C14 | H16 | 64.6° | 113.7° |
| C11 | C13 | C14 | H17 | 53.1° | 6.3° |
| C13 | C14 | C15 | H16 | 121.1° | 120.0° |
| C13 | C14 | C15 | H17 | 121.1° | 120.0° |
| C14 | C13 | C11 | H12 | 166.6° | 172.5° |
| C13 | C14 | H16 | H17 | 116.5° | 120.0° |
| C13 | C14 | C15 | H18 | 180.0° | 60.1° |
| C13 | C14 | C15 | H19 | 60.0° | 60.0° |
| C13 | C14 | C15 | H20 | 60.0° | 180.0° |
| C15 | C14 | C13 | H14 | 5.7° | 53.8° |
| C15 | C14 | H16 | H17 | 116.5° | 120.0° |
| C14 | C15 | H18 | H19 | 120.0° | 120.0° |
| C14 | C15 | H18 | H20 | 120.0° | 119.9° |
| C14 | C15 | H19 | H20 | 120.0° | 120.0° |
| H2 | C04 | C05 | H3 | 158.9° | 145.0° |
| H2 | C04 | C06 | H4 | 176.9° | 36.7° |
| H2 | C04 | C06 | H5 | 53.6° | 160.2° |
| H2 | C04 | C10 | H10 | 73.5° | 67.7° |
| H2 | C04 | C10 | H11 | 167.5° | 172.2° |
| H3 | C05 | C09 | H8 | 24.9° | 66.3° |
| H3 | C05 | C09 | H9 | 143.8° | 173.8° |
| H4 | C06 | C07 | H6 | 169.0° | 37.0° |
| H4 | C06 | C07 | H7 | 46.2° | 85.4° |
| H5 | C06 | C07 | H6 | 45.7° | 160.6° |
| H5 | C06 | C07 | H7 | 77.1° | 38.2° |
| H8 | C09 | C11 | H12 | 92.3° | 172.5° |
| H9 | C09 | C11 | H12 | 148.8° | 67.6° |
| H12 | C11 | C13 | H14 | 13.4° | 7.5° |
| H14 | C13 | C14 | H16 | 115.4° | 66.2° |
| H14 | C13 | C14 | H17 | 126.8° | 173.8° |
| H16 | C14 | C15 | H18 | 58.9° | 179.9° |
| H16 | C14 | C15 | H19 | 178.9° | 60.0° |
| H16 | C14 | C15 | H20 | 61.2° | 60.0° |
| H17 | C14 | C15 | H18 | 58.9° | 59.9° |
| H17 | C14 | C15 | H19 | 61.1° | 180.0° |
| H17 | C14 | C15 | H20 | 178.9° | 60.0° |
| H18 | C15 | H19 | H20 | 120.0° | 120.0° |
