JJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | O27 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C24 | sing | 1.51Å | 1.49Å | |
| C4 | O5 | sing | 1.36Å | 1.37Å | |
| C4 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| O5 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C8 | sing | 1.52Å | 1.55Å | |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | C10 | sing | 1.55Å | 1.56Å | |
| C8 | C13 | sing | 1.54Å | 1.56Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.55Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.54Å | 1.56Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | O21 | sing | 1.36Å | 1.37Å | |
| C20 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | O25 | sing | 1.43Å | 1.43Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| O25 | C26 | sing | 1.43Å | 1.41Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C16 | 119.9° | 120.0° |
| C2 | C1 | O27 | 119.2° | 120.0° |
| C1 | C2 | C3 | 119.3° | 119.8° |
| C1 | C2 | H2 | 120.4° | 120.1° |
| C16 | C1 | O27 | 121.0° | 120.0° |
| C1 | C16 | C15 | 120.3° | 120.4° |
| C1 | C16 | H16 | 119.8° | 119.8° |
| C1 | O27 | H27 | 109.5° | 114.0° |
| C3 | C2 | H2 | 120.4° | 120.1° |
| C2 | C3 | C4 | 121.5° | 120.2° |
| C2 | C3 | C24 | 119.7° | 119.9° |
| C4 | C3 | C24 | 118.8° | 119.9° |
| C3 | C4 | O5 | 116.7° | 118.4° |
| C3 | C4 | C15 | 119.3° | 120.1° |
| C3 | C24 | O25 | 107.0° | 109.5° |
| C3 | C24 | H241 | 110.3° | 109.5° |
| C3 | C24 | H242 | 110.8° | 109.5° |
| O5 | C4 | C15 | 123.9° | 121.4° |
| C4 | O5 | C6 | 111.4° | 116.9° |
| C4 | C15 | C13 | 121.6° | 122.3° |
| C4 | C15 | C16 | 119.7° | 119.5° |
| O5 | C6 | C8 | 110.4° | 109.5° |
| O5 | C6 | C17 | 109.1° | 109.4° |
| O5 | C6 | H6 | 109.6° | 109.5° |
| C8 | C6 | C17 | 110.8° | 109.5° |
| C8 | C6 | H6 | 107.8° | 109.5° |
| C6 | C8 | C10 | 110.8° | 110.2° |
| C6 | C8 | C13 | 109.1° | 110.2° |
| C6 | C8 | H8 | 107.2° | 110.7° |
| C17 | C6 | H6 | 109.1° | 109.5° |
| C6 | C17 | C18 | 120.1° | 120.0° |
| C6 | C17 | C23 | 120.0° | 120.0° |
| C10 | C8 | C13 | 104.2° | 103.5° |
| C10 | C8 | H8 | 112.0° | 110.8° |
| C8 | C10 | C11 | 104.3° | 104.1° |
| C8 | C10 | H101 | 111.2° | 110.5° |
| C8 | C10 | H102 | 112.4° | 110.5° |
| C13 | C8 | H8 | 113.6° | 111.3° |
| C8 | C13 | C12 | 104.4° | 104.1° |
| C8 | C13 | C15 | 110.7° | 110.9° |
| C8 | C13 | H13 | 111.9° | 110.9° |
| C11 | C10 | H101 | 111.3° | 110.5° |
| C11 | C10 | H102 | 112.3° | 110.5° |
| C10 | C11 | C12 | 106.7° | 106.6° |
| C10 | C11 | H111 | 110.4° | 110.0° |
| C10 | C11 | H112 | 111.0° | 110.0° |
| H101 | C10 | H102 | 105.5° | 110.5° |
| C12 | C11 | H111 | 110.4° | 110.0° |
| C12 | C11 | H112 | 111.0° | 110.1° |
| C11 | C12 | C13 | 107.2° | 106.7° |
| C11 | C12 | H121 | 110.2° | 110.0° |
| C11 | C12 | H122 | 110.7° | 110.0° |
| H111 | C11 | H112 | 107.4° | 110.1° |
| C13 | C12 | H121 | 110.2° | 110.1° |
| C13 | C12 | H122 | 110.7° | 110.0° |
| C12 | C13 | C15 | 109.4° | 108.1° |
| C12 | C13 | H13 | 113.2° | 111.0° |
| H121 | C12 | H122 | 107.7° | 110.0° |
| C15 | C13 | H13 | 107.2° | 111.5° |
| C13 | C15 | C16 | 118.7° | 118.2° |
| C15 | C16 | H16 | 119.9° | 119.8° |
| C18 | C17 | C23 | 119.8° | 120.1° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C17 | C18 | H18 | 119.9° | 119.9° |
| C17 | C23 | C22 | 120.2° | 120.1° |
| C17 | C23 | H23 | 119.9° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.7° | 119.9° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C20 | C19 | H19 | 120.2° | 120.0° |
| C19 | C20 | O21 | 120.4° | 120.0° |
| C19 | C20 | C22 | 120.2° | 119.9° |
| O21 | C20 | C22 | 119.4° | 120.1° |
| C20 | O21 | H21 | 109.5° | 114.1° |
| C20 | C22 | C23 | 119.9° | 120.0° |
| C20 | C22 | H22 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| O25 | C24 | H241 | 110.3° | 109.5° |
| O25 | C24 | H242 | 110.8° | 109.5° |
| C24 | O25 | C26 | 106.6° | 114.0° |
| H241 | C24 | H242 | 107.6° | 109.5° |
| O25 | C26 | H261 | 109.5° | 109.5° |
| O25 | C26 | H262 | 109.4° | 109.5° |
| O25 | C26 | H263 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C16 | O27 | 179.8° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | C24 | 179.8° | 180.0° |
| C2 | C1 | C16 | C15 | 0.2° | 0.0° |
| C2 | C1 | C16 | H16 | 179.9° | 180.0° |
| C2 | C1 | O27 | H27 | 154.0° | 90.0° |
| C16 | C1 | C2 | C3 | 0.0° | 0.1° |
| C16 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C16 | C15 | C4 | 0.4° | 0.1° |
| C1 | C16 | C15 | C13 | 179.7° | 179.9° |
| C1 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C1 | O27 | H27 | 25.8° | 90.3° |
| O27 | C1 | C2 | C3 | 179.8° | 179.7° |
| O27 | C1 | C2 | H2 | 0.2° | 0.3° |
| O27 | C1 | C16 | C15 | 179.9° | 179.8° |
| O27 | C1 | C16 | H16 | 0.1° | 0.3° |
| C2 | C3 | C4 | C24 | 180.0° | 179.9° |
| C2 | C3 | C4 | O5 | 179.9° | 179.9° |
| C2 | C3 | C4 | C15 | 0.4° | 0.0° |
| C2 | C3 | C24 | O25 | 108.6° | 0.1° |
| C2 | C3 | C24 | H241 | 11.4° | 120.0° |
| C2 | C3 | C24 | H242 | 130.4° | 119.9° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C24 | 0.2° | 0.0° |
| C3 | C4 | O5 | C15 | 179.6° | 179.9° |
| C3 | C4 | O5 | C6 | 151.2° | 157.5° |
| C3 | C4 | C15 | C13 | 179.6° | 179.9° |
| C3 | C4 | C15 | C16 | 0.5° | 0.1° |
| C4 | C3 | C24 | O25 | 71.4° | 180.0° |
| C4 | C3 | C24 | H241 | 168.6° | 60.0° |
| C4 | C3 | C24 | H242 | 49.5° | 60.0° |
| C24 | C3 | C4 | O5 | 0.1° | 0.1° |
| C24 | C3 | C4 | C15 | 179.6° | 179.9° |
| C3 | C24 | O25 | H241 | 120.0° | 120.0° |
| C3 | C24 | O25 | H242 | 121.0° | 120.0° |
| C3 | C24 | H241 | H242 | 121.0° | 120.0° |
| C3 | C24 | O25 | C26 | 144.0° | 180.0° |
| C4 | O5 | C6 | C8 | 60.0° | 52.7° |
| C4 | O5 | C6 | C17 | 178.0° | 172.7° |
| C4 | O5 | C6 | H6 | 58.6° | 67.3° |
| O5 | C4 | C15 | C13 | 0.0° | 0.2° |
| O5 | C4 | C15 | C16 | 179.8° | 179.9° |
| C15 | C4 | O5 | C6 | 28.4° | 22.6° |
| C4 | C15 | C13 | C8 | 4.3° | 10.0° |
| C4 | C15 | C13 | C12 | 118.8° | 123.6° |
| C4 | C15 | C13 | C16 | 179.9° | 180.0° |
| C4 | C15 | C13 | H13 | 118.1° | 114.2° |
| C4 | C15 | C16 | H16 | 179.6° | 179.9° |
| O5 | C6 | C8 | C17 | 121.0° | 120.0° |
| O5 | C6 | C8 | H6 | 119.6° | 120.0° |
| O5 | C6 | C17 | H6 | 119.7° | 120.0° |
| O5 | C6 | C8 | C10 | 50.6° | 53.0° |
| O5 | C6 | C8 | C13 | 63.6° | 60.6° |
| O5 | C6 | C8 | H8 | 173.0° | 175.9° |
| O5 | C6 | C17 | C18 | 14.1° | 140.0° |
| O5 | C6 | C17 | C23 | 165.9° | 39.7° |
| C8 | C6 | C17 | H6 | 118.6° | 120.0° |
| C6 | C8 | C10 | C13 | 117.2° | 117.8° |
| C6 | C8 | C10 | H8 | 119.7° | 122.9° |
| C6 | C8 | C13 | H8 | 119.6° | 123.2° |
| C6 | C8 | C10 | C11 | 153.5° | 155.1° |
| C6 | C8 | C10 | H101 | 86.4° | 86.2° |
| C6 | C8 | C10 | H102 | 31.6° | 36.4° |
| C6 | C8 | C13 | C12 | 151.3° | 155.0° |
| C6 | C8 | C13 | C15 | 33.7° | 38.9° |
| C6 | C8 | C13 | H13 | 85.9° | 85.5° |
| C8 | C6 | C17 | C18 | 135.9° | 100.0° |
| C8 | C6 | C17 | C23 | 44.2° | 80.3° |
| C17 | C6 | C8 | C10 | 70.4° | 66.9° |
| C17 | C6 | C8 | C13 | 175.4° | 179.5° |
| C17 | C6 | C8 | H8 | 52.0° | 55.9° |
| C6 | C17 | C18 | C23 | 180.0° | 179.7° |
| C6 | C17 | C18 | C19 | 179.8° | 180.0° |
| C6 | C17 | C18 | H18 | 0.2° | 0.1° |
| C6 | C17 | C23 | C22 | 179.8° | 179.7° |
| C6 | C17 | C23 | H23 | 0.2° | 0.0° |
| H6 | C6 | C8 | C10 | 170.2° | 173.0° |
| H6 | C6 | C8 | C13 | 56.1° | 59.5° |
| H6 | C6 | C8 | H8 | 67.3° | 64.1° |
| H6 | C6 | C17 | C18 | 105.6° | 20.0° |
| H6 | C6 | C17 | C23 | 74.4° | 159.7° |
| C10 | C8 | C13 | H8 | 122.1° | 119.0° |
| C8 | C10 | C11 | H101 | 120.0° | 118.6° |
| C8 | C10 | C11 | H102 | 121.9° | 118.6° |
| C8 | C10 | H101 | H102 | 122.1° | 122.6° |
| C8 | C10 | C11 | C12 | 25.6° | 23.0° |
| C8 | C10 | C11 | H111 | 94.4° | 96.3° |
| C8 | C10 | C11 | H112 | 146.7° | 142.3° |
| C10 | C8 | C13 | C12 | 32.9° | 37.2° |
| C10 | C8 | C13 | C15 | 84.7° | 78.9° |
| C10 | C8 | C13 | H13 | 155.8° | 156.7° |
| C13 | C8 | C10 | C11 | 36.3° | 37.3° |
| C13 | C8 | C10 | H101 | 156.3° | 156.0° |
| C13 | C8 | C10 | H102 | 85.6° | 81.4° |
| C8 | C13 | C12 | C11 | 17.2° | 23.0° |
| C8 | C13 | C12 | C15 | 118.5° | 118.0° |
| C8 | C13 | C12 | H13 | 122.0° | 119.4° |
| C8 | C13 | C12 | H121 | 102.8° | 96.3° |
| C8 | C13 | C12 | H122 | 138.1° | 142.3° |
| C8 | C13 | C15 | H13 | 122.4° | 124.1° |
| C8 | C13 | C15 | C16 | 175.6° | 170.1° |
| H8 | C8 | C10 | C11 | 86.8° | 82.0° |
| H8 | C8 | C10 | H101 | 33.2° | 36.6° |
| H8 | C8 | C10 | H102 | 151.2° | 159.3° |
| H8 | C8 | C13 | C12 | 89.2° | 81.7° |
| H8 | C8 | C13 | C15 | 153.2° | 162.2° |
| H8 | C8 | C13 | H13 | 33.7° | 37.7° |
| C11 | C10 | H101 | H102 | 122.1° | 122.7° |
| C10 | C11 | C12 | H111 | 120.0° | 119.2° |
| C10 | C11 | C12 | H112 | 121.1° | 119.3° |
| C10 | C11 | H111 | H112 | 121.1° | 121.4° |
| C10 | C11 | C12 | C13 | 5.2° | 0.0° |
| C10 | C11 | C12 | H121 | 125.2° | 119.4° |
| C10 | C11 | C12 | H122 | 115.7° | 119.3° |
| H101 | C10 | C11 | C12 | 145.6° | 141.6° |
| H101 | C10 | C11 | H111 | 25.7° | 22.4° |
| H101 | C10 | C11 | H112 | 93.3° | 99.0° |
| H102 | C10 | C11 | C12 | 96.3° | 95.6° |
| H102 | C10 | C11 | H111 | 143.7° | 145.1° |
| H102 | C10 | C11 | H112 | 24.7° | 23.7° |
| C12 | C11 | H111 | H112 | 121.1° | 121.5° |
| C11 | C12 | C13 | H121 | 120.0° | 119.3° |
| C11 | C12 | C13 | H122 | 120.9° | 119.3° |
| C11 | C12 | H121 | H122 | 120.9° | 121.3° |
| C11 | C12 | C13 | C15 | 101.3° | 95.0° |
| C11 | C12 | C13 | H13 | 139.2° | 142.5° |
| H111 | C11 | C12 | C13 | 114.8° | 119.2° |
| H111 | C11 | C12 | H121 | 5.2° | 0.2° |
| H111 | C11 | C12 | H122 | 124.3° | 121.5° |
| H112 | C11 | C12 | C13 | 126.3° | 119.3° |
| H112 | C11 | C12 | H121 | 113.7° | 121.4° |
| H112 | C11 | C12 | H122 | 5.4° | 0.0° |
| C13 | C12 | H121 | H122 | 120.9° | 121.4° |
| C12 | C13 | C15 | H13 | 123.1° | 122.3° |
| C12 | C13 | C15 | C16 | 61.0° | 56.5° |
| H121 | C12 | C13 | C15 | 138.7° | 145.7° |
| H121 | C12 | C13 | H13 | 19.2° | 23.1° |
| H122 | C12 | C13 | C15 | 19.6° | 24.3° |
| H122 | C12 | C13 | H13 | 99.9° | 98.3° |
| C13 | C15 | C16 | H16 | 0.3° | 0.1° |
| H13 | C13 | C15 | C16 | 62.1° | 65.8° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C17 | C23 | C22 | 0.2° | 0.5° |
| C18 | C17 | C23 | H23 | 179.8° | 179.8° |
| C23 | C17 | C18 | C19 | 0.2° | 0.3° |
| C23 | C17 | C18 | H18 | 179.8° | 179.7° |
| C17 | C23 | C22 | C20 | 0.1° | 0.5° |
| C17 | C23 | C22 | H23 | 180.0° | 179.7° |
| C17 | C23 | C22 | H22 | 179.9° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | O21 | 179.7° | 180.0° |
| C18 | C19 | C20 | C22 | 0.0° | 0.1° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C19 | C20 | O21 | C22 | 179.7° | 179.9° |
| C19 | C20 | O21 | H21 | 43.7° | 90.0° |
| C19 | C20 | C22 | C23 | 0.0° | 0.2° |
| C19 | C20 | C22 | H22 | 180.0° | 180.0° |
| H19 | C19 | C20 | O21 | 0.3° | 0.1° |
| H19 | C19 | C20 | C22 | 180.0° | 180.0° |
| O21 | C20 | C22 | C23 | 179.7° | 179.7° |
| O21 | C20 | C22 | H22 | 0.3° | 0.1° |
| C22 | C20 | O21 | H21 | 136.6° | 89.9° |
| C20 | C22 | C23 | H22 | 180.0° | 179.8° |
| C20 | C22 | C23 | H23 | 179.9° | 179.8° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| O25 | C24 | H241 | H242 | 121.0° | 120.0° |
| C24 | O25 | C26 | H261 | 96.9° | 180.0° |
| C24 | O25 | C26 | H262 | 23.1° | 60.0° |
| C24 | O25 | C26 | H263 | 143.2° | 60.0° |
| H241 | C24 | O25 | C26 | 24.0° | 60.0° |
| H242 | C24 | O25 | C26 | 95.0° | 60.0° |
| O25 | C26 | H261 | H262 | 120.0° | 120.0° |
| O25 | C26 | H261 | H263 | 120.0° | 120.0° |
| O25 | C26 | H262 | H263 | 120.0° | 120.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
