J3L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | sing | 1.46Å | 1.54Å | |
| C05 | C04 | doub | 1.34Å | 1.35Å | |
| C03 | C04 | sing | 1.51Å | 1.55Å | |
| C03 | C02 | sing | 1.53Å | 1.57Å | |
| C06 | C07 | doub | 1.36Å | 1.33Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| O26 | C08 | doub | 1.21Å | 1.18Å | |
| C07 | C08 | sing | 1.41Å | 1.55Å | |
| C08 | C09 | sing | 1.51Å | 1.58Å | |
| C09 | C10 | sing | 1.51Å | 1.49Å | |
| C09 | C24 | sing | 1.51Å | 1.40Å | |
| O11 | C10 | doub | 1.21Å | 1.42Å | |
| C10 | N12 | sing | 1.34Å | 1.58Å | |
| C24 | O25 | doub | 1.21Å | 1.19Å | |
| C24 | C14 | sing | 1.51Å | 1.39Å | |
| N12 | C14 | sing | 1.46Å | 1.58Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| O23 | C21 | doub | 1.21Å | 1.26Å | |
| C15 | C16 | sing | 1.53Å | 1.58Å | |
| C21 | O22 | sing | 1.34Å | 1.26Å | |
| C21 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | O17 | sing | 1.43Å | 1.40Å | |
| C16 | C18 | sing | 1.53Å | 1.56Å | |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.57Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| O22 | H7 | sing | 0.97Å | 0.95Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.08Å | 1.08Å | |
| C05 | H16 | sing | 1.08Å | 1.08Å | |
| C06 | H17 | sing | 1.08Å | 1.08Å | |
| C07 | H18 | sing | 1.08Å | 1.08Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| O17 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C04 | 115.1° | 120.0° |
| C05 | C06 | C07 | 118.1° | 120.0° |
| C06 | C05 | H16 | 122.4° | 120.0° |
| C05 | C06 | H17 | 121.0° | 120.0° |
| C05 | C04 | C03 | 121.6° | 120.0° |
| C05 | C04 | H15 | 119.2° | 120.0° |
| C04 | C05 | H16 | 122.5° | 120.0° |
| C04 | C03 | C02 | 108.6° | 109.5° |
| C04 | C03 | H13 | 109.7° | 109.5° |
| C04 | C03 | H14 | 109.7° | 109.5° |
| C03 | C04 | H15 | 119.2° | 120.0° |
| C03 | C02 | C01 | 111.9° | 109.5° |
| C03 | C02 | H11 | 108.9° | 109.4° |
| C03 | C02 | H12 | 108.8° | 109.4° |
| C02 | C03 | H13 | 109.7° | 109.4° |
| C02 | C03 | H14 | 109.7° | 109.4° |
| C06 | C07 | C08 | 120.7° | 120.0° |
| C07 | C06 | H17 | 121.0° | 120.0° |
| C06 | C07 | H18 | 119.6° | 120.0° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.4° | 109.5° |
| C01 | C02 | H11 | 108.9° | 109.5° |
| C01 | C02 | H12 | 108.9° | 109.5° |
| O26 | C08 | C07 | 118.4° | 120.0° |
| O26 | C08 | C09 | 120.3° | 120.0° |
| C07 | C08 | C09 | 121.2° | 120.0° |
| C08 | C07 | H18 | 119.7° | 120.0° |
| C08 | C09 | C10 | 127.9° | 110.1° |
| C08 | C09 | C24 | 124.9° | 110.1° |
| C08 | C09 | H19 | 98.1° | 110.1° |
| C10 | C09 | C24 | 100.4° | 106.1° |
| C09 | C10 | O11 | 129.4° | 124.9° |
| C09 | C10 | N12 | 105.5° | 110.3° |
| C10 | C09 | H19 | 98.6° | 110.1° |
| C09 | C24 | O25 | 120.2° | 127.7° |
| C09 | C24 | C14 | 117.1° | 104.7° |
| C24 | C09 | H19 | 99.1° | 110.2° |
| O11 | C10 | N12 | 125.0° | 124.9° |
| C10 | N12 | C14 | 104.8° | 111.3° |
| C10 | N12 | C13 | 119.6° | 124.3° |
| O25 | C24 | C14 | 122.7° | 127.6° |
| C24 | C14 | N12 | 98.3° | 107.6° |
| C24 | C14 | C15 | 114.9° | 109.8° |
| C24 | C14 | H4 | 112.2° | 109.8° |
| C14 | N12 | C13 | 124.2° | 124.4° |
| N12 | C14 | C15 | 111.6° | 109.9° |
| N12 | C14 | H4 | 109.4° | 109.9° |
| N12 | C13 | H1 | 109.5° | 109.4° |
| N12 | C13 | H2 | 109.5° | 109.4° |
| N12 | C13 | H3 | 109.5° | 109.4° |
| C14 | C15 | C16 | 125.2° | 109.5° |
| C15 | C14 | H4 | 109.9° | 109.8° |
| C14 | C15 | H5 | 105.4° | 109.4° |
| C14 | C15 | H6 | 105.4° | 109.4° |
| O23 | C21 | O22 | 120.4° | 120.0° |
| O23 | C21 | C16 | 120.4° | 120.0° |
| C15 | C16 | C21 | 116.1° | 109.5° |
| C15 | C16 | O17 | 110.1° | 109.5° |
| C15 | C16 | C18 | 107.8° | 109.4° |
| C16 | C15 | H5 | 105.4° | 109.5° |
| C16 | C15 | H6 | 105.4° | 109.5° |
| O22 | C21 | C16 | 119.3° | 120.0° |
| C21 | O22 | H7 | 109.5° | 117.0° |
| C21 | C16 | O17 | 108.3° | 109.5° |
| C21 | C16 | C18 | 106.2° | 109.5° |
| O17 | C16 | C18 | 108.2° | 109.5° |
| C16 | O17 | H27 | 109.5° | 114.0° |
| C16 | C18 | C20 | 108.5° | 109.4° |
| C16 | C18 | C19 | 119.1° | 109.5° |
| C16 | C18 | H20 | 105.2° | 109.4° |
| C20 | C18 | C19 | 112.5° | 109.5° |
| C20 | C18 | H20 | 105.4° | 109.5° |
| C18 | C20 | H24 | 109.5° | 109.6° |
| C18 | C20 | H25 | 109.5° | 109.5° |
| C18 | C20 | H26 | 109.5° | 109.5° |
| C19 | C18 | H20 | 105.1° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.4° |
| C18 | C19 | H22 | 109.5° | 109.5° |
| C18 | C19 | H23 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.4° |
| H11 | C02 | H12 | 109.4° | 109.5° |
| H13 | C03 | H14 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H21 | C19 | H23 | 109.4° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.4° | 109.5° |
| H24 | C20 | H26 | 109.5° | 109.4° |
| H25 | C20 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C04 | H16 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 179.8° | 180.0° |
| C05 | C06 | C07 | H17 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 178.7° | 180.0° |
| C06 | C05 | C04 | H15 | 0.2° | 0.1° |
| C05 | C06 | C07 | H18 | 1.3° | 0.0° |
| C05 | C04 | C03 | H15 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 171.6° | 125.0° |
| C04 | C05 | C06 | C07 | 52.9° | 180.0° |
| C05 | C04 | C03 | H13 | 51.7° | 5.1° |
| C05 | C04 | C03 | H14 | 68.5° | 115.0° |
| C04 | C05 | C06 | H17 | 127.1° | 0.0° |
| C04 | C03 | C02 | H13 | 119.9° | 120.0° |
| C04 | C03 | C02 | H14 | 119.8° | 120.0° |
| C04 | C03 | C02 | C01 | 75.7° | 180.0° |
| C04 | C03 | C02 | H11 | 163.9° | 60.0° |
| C04 | C03 | C02 | H12 | 44.7° | 60.0° |
| C04 | C03 | H13 | H14 | 120.4° | 120.1° |
| C03 | C04 | C05 | H16 | 0.2° | 0.1° |
| C03 | C02 | C01 | H11 | 120.4° | 120.0° |
| C03 | C02 | C01 | H12 | 120.4° | 120.0° |
| C03 | C02 | C01 | H8 | 180.0° | 60.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C02 | C01 | H10 | 60.0° | 180.0° |
| C03 | C02 | H11 | H12 | 118.9° | 119.9° |
| C02 | C03 | H13 | H14 | 120.4° | 119.9° |
| C02 | C03 | C04 | H15 | 8.4° | 55.0° |
| C06 | C07 | C08 | O26 | 15.8° | 0.0° |
| C06 | C07 | C08 | H18 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 164.2° | 180.0° |
| C07 | C06 | C05 | H16 | 127.1° | 0.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | H11 | H12 | 118.9° | 120.1° |
| C01 | C02 | C03 | H13 | 44.2° | 60.0° |
| C01 | C02 | C03 | H14 | 164.5° | 59.9° |
| O26 | C08 | C07 | C09 | 179.9° | 180.0° |
| O26 | C08 | C09 | C10 | 161.1° | 88.6° |
| O26 | C08 | C09 | C24 | 53.7° | 28.1° |
| O26 | C08 | C07 | H18 | 164.2° | 180.0° |
| O26 | C08 | C09 | H19 | 53.5° | 149.8° |
| C07 | C08 | C09 | C10 | 19.0° | 91.5° |
| C07 | C08 | C09 | C24 | 126.3° | 151.9° |
| C08 | C07 | C06 | H17 | 1.3° | 0.0° |
| C07 | C08 | C09 | H19 | 126.6° | 30.1° |
| C08 | C09 | C10 | C24 | 151.6° | 119.1° |
| C08 | C09 | C10 | H19 | 107.4° | 121.6° |
| C08 | C09 | C24 | H19 | 106.7° | 121.7° |
| C08 | C09 | C10 | O11 | 2.6° | 60.9° |
| C08 | C09 | C10 | N12 | 174.8° | 119.2° |
| C08 | C09 | C24 | O25 | 15.6° | 60.9° |
| C08 | C09 | C24 | C14 | 166.7° | 119.1° |
| C09 | C08 | C07 | H18 | 15.8° | 0.0° |
| C10 | C09 | C24 | H19 | 100.6° | 119.2° |
| C09 | C10 | O11 | N12 | 176.9° | 179.9° |
| C10 | C09 | C24 | O25 | 137.2° | 180.0° |
| C10 | C09 | C24 | C14 | 40.6° | 0.0° |
| C09 | C10 | N12 | C14 | 4.4° | 0.1° |
| C09 | C10 | N12 | C13 | 149.4° | 180.0° |
| C24 | C09 | C10 | O11 | 154.2° | 180.0° |
| C24 | C09 | C10 | N12 | 23.2° | 0.1° |
| C09 | C24 | O25 | C14 | 177.6° | 180.0° |
| C09 | C24 | C14 | N12 | 36.8° | 0.0° |
| C09 | C24 | C14 | C15 | 155.3° | 119.5° |
| C09 | C24 | C14 | H4 | 78.2° | 119.6° |
| O11 | C10 | N12 | C14 | 173.2° | 180.0° |
| O11 | C10 | N12 | C13 | 28.2° | 0.1° |
| O11 | C10 | C09 | H19 | 104.8° | 60.7° |
| C10 | N12 | C14 | C24 | 16.4° | 0.1° |
| C10 | N12 | C14 | C13 | 142.9° | 179.9° |
| C10 | N12 | C14 | C15 | 137.4° | 119.5° |
| C10 | N12 | C13 | H1 | 180.0° | 5.7° |
| C10 | N12 | C13 | H2 | 60.0° | 114.3° |
| C10 | N12 | C13 | H3 | 60.0° | 125.7° |
| C10 | N12 | C14 | H4 | 100.7° | 119.6° |
| N12 | C10 | C09 | H19 | 77.8° | 119.2° |
| O25 | C24 | C14 | N12 | 140.9° | 180.0° |
| O25 | C24 | C14 | C15 | 22.4° | 60.5° |
| O25 | C24 | C14 | H4 | 104.1° | 60.4° |
| O25 | C24 | C09 | H19 | 122.3° | 60.8° |
| C24 | C14 | N12 | C15 | 121.0° | 119.5° |
| C24 | C14 | N12 | H4 | 117.1° | 119.6° |
| C24 | C14 | N12 | C13 | 126.5° | 180.0° |
| C24 | C14 | C15 | H4 | 127.6° | 120.9° |
| C24 | C14 | C15 | C16 | 122.5° | 74.5° |
| C24 | C14 | C15 | H5 | 115.4° | 165.5° |
| C24 | C14 | C15 | H6 | 0.4° | 45.6° |
| C14 | C24 | C09 | H19 | 60.0° | 119.2° |
| N12 | C14 | C15 | H4 | 121.6° | 121.0° |
| N12 | C14 | C15 | C16 | 126.8° | 167.3° |
| C14 | N12 | C13 | H1 | 42.1° | 174.3° |
| C14 | N12 | C13 | H2 | 162.1° | 65.6° |
| C14 | N12 | C13 | H3 | 78.0° | 54.4° |
| N12 | C14 | C15 | H5 | 4.7° | 47.4° |
| N12 | C14 | C15 | H6 | 111.1° | 72.6° |
| C13 | N12 | C14 | C15 | 5.6° | 60.5° |
| N12 | C13 | H1 | H2 | 120.0° | 120.0° |
| N12 | C13 | H1 | H3 | 120.0° | 119.9° |
| N12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | N12 | C14 | H4 | 116.3° | 60.4° |
| C14 | C15 | C16 | H5 | 122.1° | 119.9° |
| C14 | C15 | C16 | H6 | 122.1° | 120.0° |
| C14 | C15 | C16 | C21 | 6.6° | 53.3° |
| C14 | C15 | C16 | O17 | 116.7° | 66.6° |
| C14 | C15 | C16 | C18 | 125.5° | 173.4° |
| C14 | C15 | H5 | H6 | 112.9° | 119.9° |
| O23 | C21 | C16 | C15 | 20.5° | 123.0° |
| O23 | C21 | O22 | C16 | 178.8° | 180.0° |
| O23 | C21 | C16 | O17 | 144.8° | 3.0° |
| O23 | C21 | C16 | C18 | 99.3° | 117.0° |
| O23 | C21 | O22 | H7 | 0.0° | 5.1° |
| C15 | C16 | C21 | O22 | 160.7° | 57.0° |
| C15 | C16 | C21 | O17 | 124.3° | 120.0° |
| C15 | C16 | C21 | C18 | 119.8° | 120.0° |
| C15 | C16 | O17 | C18 | 117.6° | 119.9° |
| C15 | C16 | C18 | C20 | 50.4° | 180.0° |
| C15 | C16 | C18 | C19 | 179.3° | 59.9° |
| C16 | C15 | C14 | H4 | 5.2° | 46.4° |
| C16 | C15 | H5 | H6 | 113.0° | 120.1° |
| C15 | C16 | C18 | H20 | 62.0° | 60.1° |
| C15 | C16 | O17 | H27 | 180.0° | 60.0° |
| O22 | C21 | C16 | O17 | 36.4° | 177.0° |
| O22 | C21 | C16 | C18 | 79.6° | 63.0° |
| C21 | C16 | O17 | C18 | 114.6° | 120.0° |
| C21 | C16 | C18 | C20 | 74.6° | 60.0° |
| C21 | C16 | C18 | C19 | 55.7° | 180.0° |
| C21 | C16 | C15 | H5 | 115.5° | 66.6° |
| C21 | C16 | C15 | H6 | 128.7° | 173.3° |
| C16 | C21 | O22 | H7 | 178.8° | 174.9° |
| C21 | C16 | C18 | H20 | 173.0° | 60.0° |
| C21 | C16 | O17 | H27 | 52.2° | 180.0° |
| O17 | C16 | C18 | C20 | 169.4° | 60.0° |
| O17 | C16 | C18 | C19 | 60.3° | 60.0° |
| O17 | C16 | C15 | H5 | 121.2° | 173.4° |
| O17 | C16 | C15 | H6 | 5.4° | 53.3° |
| O17 | C16 | C18 | H20 | 57.0° | 180.0° |
| C16 | C18 | C20 | C19 | 133.8° | 120.0° |
| C16 | C18 | C20 | H20 | 112.3° | 119.9° |
| C16 | C18 | C19 | H20 | 117.4° | 120.0° |
| C18 | C16 | C15 | H5 | 3.4° | 53.5° |
| C18 | C16 | C15 | H6 | 112.4° | 66.6° |
| C16 | C18 | C19 | H21 | 180.0° | 180.0° |
| C16 | C18 | C19 | H22 | 60.0° | 60.0° |
| C16 | C18 | C19 | H23 | 60.0° | 60.1° |
| C16 | C18 | C20 | H24 | 180.0° | 59.9° |
| C16 | C18 | C20 | H25 | 60.0° | 180.0° |
| C16 | C18 | C20 | H26 | 60.0° | 60.1° |
| C18 | C16 | O17 | H27 | 62.4° | 60.0° |
| C20 | C18 | C19 | H20 | 114.1° | 120.0° |
| C20 | C18 | C19 | H21 | 51.5° | 60.0° |
| C20 | C18 | C19 | H22 | 171.5° | 180.0° |
| C20 | C18 | C19 | H23 | 68.4° | 59.9° |
| C18 | C20 | H24 | H25 | 120.0° | 120.0° |
| C18 | C20 | H24 | H26 | 120.0° | 120.0° |
| C18 | C20 | H25 | H26 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H23 | 120.0° | 120.0° |
| C18 | C19 | H22 | H23 | 120.0° | 120.1° |
| C19 | C18 | C20 | H24 | 46.2° | 180.0° |
| C19 | C18 | C20 | H25 | 73.8° | 60.0° |
| C19 | C18 | C20 | H26 | 166.2° | 60.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C14 | C15 | H5 | 117.0° | 73.6° |
| H4 | C14 | C15 | H6 | 127.3° | 166.4° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H8 | C01 | C02 | H11 | 59.6° | 60.0° |
| H8 | C01 | C02 | H12 | 59.6° | 180.0° |
| H9 | C01 | C02 | H11 | 179.6° | 180.0° |
| H9 | C01 | C02 | H12 | 60.4° | 60.0° |
| H10 | C01 | C02 | H11 | 60.4° | 60.0° |
| H10 | C01 | C02 | H12 | 179.7° | 60.0° |
| H11 | C02 | C03 | H13 | 76.2° | 180.0° |
| H11 | C02 | C03 | H14 | 44.1° | 60.1° |
| H12 | C02 | C03 | H13 | 164.5° | 60.0° |
| H12 | C02 | C03 | H14 | 75.2° | 180.0° |
| H13 | C03 | C04 | H15 | 128.2° | 175.0° |
| H14 | C03 | C04 | H15 | 111.5° | 65.0° |
| H15 | C04 | C05 | H16 | 179.8° | 180.0° |
| H16 | C05 | C06 | H17 | 52.9° | 180.0° |
| H17 | C06 | C07 | H18 | 178.6° | 180.0° |
| H20 | C18 | C19 | H21 | 62.6° | 60.0° |
| H20 | C18 | C19 | H22 | 57.4° | 59.9° |
| H20 | C18 | C19 | H23 | 177.4° | 180.0° |
| H20 | C18 | C20 | H24 | 67.7° | 60.0° |
| H20 | C18 | C20 | H25 | 172.3° | 60.0° |
| H20 | C18 | C20 | H26 | 52.3° | 180.0° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |
| H24 | C20 | H25 | H26 | 120.0° | 119.9° |
