JD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.43Å | |
| C02 | N03 | sing | 1.35Å | 1.37Å | Aromatic |
| C02 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.34Å | Aromatic |
| N25 | C24 | trip | 1.14Å | 1.12Å | |
| C24 | C23 | sing | 1.43Å | 1.50Å | |
| C23 | C05 | sing | 1.47Å | 1.39Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| C06 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.41Å | 1.38Å | Aromatic |
| C08 | N14 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C12 | sing | 1.47Å | 1.42Å | Aromatic |
| C15 | N14 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N14 | C13 | sing | 1.37Å | 1.31Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.43Å | Aromatic |
| C22 | N21 | sing | 1.47Å | 1.26Å | |
| N21 | C16 | sing | 1.47Å | 1.44Å | |
| N21 | C20 | sing | 1.47Å | 1.44Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| C07 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 123.8° | 126.2° |
| N01 | C02 | C23 | 127.7° | 126.2° |
| C02 | N01 | H12 | 109.5° | 120.0° |
| C02 | N01 | H13 | 109.5° | 120.0° |
| N03 | C02 | C23 | 108.6° | 107.6° |
| C02 | N03 | N04 | 108.3° | 109.6° |
| C02 | N03 | H14 | 125.9° | 125.2° |
| C02 | C23 | C24 | 122.5° | 126.9° |
| C02 | C23 | C05 | 105.3° | 106.3° |
| N03 | N04 | C05 | 108.8° | 109.4° |
| N04 | N03 | H14 | 125.9° | 125.2° |
| N25 | C24 | C23 | 175.9° | 179.9° |
| C24 | C23 | C05 | 132.1° | 126.8° |
| C23 | C05 | N04 | 109.0° | 107.1° |
| C23 | C05 | C06 | 129.4° | 126.5° |
| N04 | C05 | C06 | 120.9° | 126.4° |
| C05 | C06 | C11 | 120.7° | 119.8° |
| C05 | C06 | C07 | 116.4° | 119.8° |
| C11 | C06 | C07 | 122.3° | 120.4° |
| C06 | C11 | C10 | 119.1° | 120.4° |
| C06 | C11 | H16 | 120.5° | 119.9° |
| C06 | C07 | C08 | 117.8° | 119.7° |
| C06 | C07 | H15 | 121.1° | 120.2° |
| C11 | C10 | C09 | 119.3° | 119.9° |
| C11 | C10 | H1 | 120.4° | 120.0° |
| C10 | C11 | H16 | 120.5° | 119.7° |
| C07 | C08 | C09 | 120.6° | 119.5° |
| C07 | C08 | N14 | 129.7° | 133.4° |
| C08 | C07 | H15 | 121.1° | 120.2° |
| C10 | C09 | C08 | 120.9° | 120.2° |
| C10 | C09 | C12 | 134.4° | 133.9° |
| C09 | C10 | H1 | 120.4° | 120.1° |
| C09 | C08 | N14 | 109.7° | 107.2° |
| C08 | C09 | C12 | 104.7° | 106.0° |
| C08 | N14 | C15 | 124.1° | 125.1° |
| C08 | N14 | C13 | 109.5° | 109.8° |
| C09 | C12 | C13 | 108.1° | 107.0° |
| C09 | C12 | H17 | 125.9° | 126.5° |
| N14 | C15 | C16 | 112.2° | 109.4° |
| C15 | N14 | C13 | 126.4° | 125.1° |
| N14 | C15 | H3 | 108.8° | 109.5° |
| N14 | C15 | H4 | 108.8° | 109.5° |
| C15 | C16 | N21 | 111.7° | 109.5° |
| C15 | C16 | C17 | 111.5° | 109.5° |
| C16 | C15 | H3 | 108.8° | 109.5° |
| C16 | C15 | H4 | 108.8° | 109.5° |
| C15 | C16 | H18 | 106.5° | 109.5° |
| N14 | C13 | C12 | 107.9° | 110.0° |
| N14 | C13 | H2 | 126.0° | 125.1° |
| C12 | C13 | H2 | 126.0° | 125.0° |
| C13 | C12 | H17 | 125.9° | 126.5° |
| C22 | N21 | C16 | 112.1° | 111.0° |
| C22 | N21 | C20 | 109.0° | 111.0° |
| N21 | C22 | H9 | 109.5° | 109.4° |
| N21 | C22 | H10 | 109.4° | 109.4° |
| N21 | C22 | H11 | 109.5° | 109.4° |
| C16 | N21 | C20 | 112.4° | 111.2° |
| N21 | C16 | C17 | 112.6° | 109.5° |
| N21 | C16 | H18 | 107.7° | 109.4° |
| N21 | C20 | C19 | 116.5° | 109.5° |
| N21 | C20 | H7 | 107.7° | 109.5° |
| N21 | C20 | H8 | 107.7° | 109.4° |
| C16 | C17 | C18 | 112.0° | 109.3° |
| C16 | C17 | H5 | 108.8° | 109.5° |
| C16 | C17 | H6 | 108.9° | 109.5° |
| C17 | C16 | H18 | 106.5° | 109.4° |
| C17 | C18 | C19 | 114.3° | 109.2° |
| C18 | C17 | H5 | 108.8° | 109.5° |
| C18 | C17 | H6 | 108.8° | 109.5° |
| C17 | C18 | H19 | 108.2° | 109.5° |
| C17 | C18 | H20 | 108.3° | 109.6° |
| C20 | C19 | C18 | 116.5° | 109.2° |
| C19 | C20 | H7 | 107.7° | 109.5° |
| C19 | C20 | H8 | 107.7° | 109.4° |
| C20 | C19 | H21 | 107.7° | 109.6° |
| C20 | C19 | H22 | 107.7° | 109.5° |
| C19 | C18 | H19 | 108.2° | 109.5° |
| C19 | C18 | H20 | 108.3° | 109.5° |
| C18 | C19 | H21 | 107.7° | 109.5° |
| C18 | C19 | H22 | 107.7° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.6° |
| H12 | N01 | H13 | 109.5° | 120.0° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C23 | 179.5° | 179.8° |
| N01 | C02 | N03 | N04 | 179.7° | 179.9° |
| N01 | C02 | C23 | C24 | 1.7° | 0.2° |
| N01 | C02 | C23 | C05 | 177.9° | 179.8° |
| C02 | N01 | H12 | H13 | 120.0° | 179.9° |
| N01 | C02 | N03 | H14 | 0.3° | 0.0° |
| C02 | N03 | N04 | H14 | 180.0° | 180.0° |
| N03 | C02 | C23 | C24 | 178.8° | 179.7° |
| N03 | C02 | C23 | C05 | 2.6° | 0.4° |
| C02 | N03 | N04 | C05 | 1.4° | 0.0° |
| N03 | C02 | N01 | H12 | 180.0° | 0.0° |
| N03 | C02 | N01 | H13 | 60.0° | 179.9° |
| C23 | C02 | N03 | N04 | 0.8° | 0.2° |
| C02 | C23 | C24 | N25 | 5.7° | 97.0° |
| C02 | C23 | C24 | C05 | 175.1° | 180.0° |
| C02 | C23 | C05 | N04 | 3.4° | 0.4° |
| C02 | C23 | C05 | C06 | 174.0° | 179.9° |
| C23 | C02 | N01 | H12 | 0.6° | 179.8° |
| C23 | C02 | N01 | H13 | 120.6° | 0.1° |
| C23 | C02 | N03 | H14 | 179.2° | 179.8° |
| N03 | N04 | C05 | C23 | 3.1° | 0.3° |
| N03 | N04 | C05 | C06 | 174.6° | 180.0° |
| N25 | C24 | C23 | C05 | 179.2° | 82.9° |
| C24 | C23 | C05 | N04 | 179.2° | 179.7° |
| C24 | C23 | C05 | C06 | 10.2° | 0.1° |
| C23 | C05 | N04 | C06 | 171.5° | 179.7° |
| C23 | C05 | C06 | C11 | 2.8° | 34.7° |
| C23 | C05 | C06 | C07 | 169.3° | 145.3° |
| N04 | C05 | C06 | C11 | 172.4° | 145.0° |
| N04 | C05 | C06 | C07 | 0.3° | 35.0° |
| C05 | N04 | N03 | H14 | 178.6° | 179.9° |
| C05 | C06 | C11 | C07 | 171.6° | 180.0° |
| C05 | C06 | C11 | C10 | 175.5° | 179.9° |
| C05 | C06 | C07 | C08 | 175.4° | 179.8° |
| C05 | C06 | C07 | H15 | 4.6° | 0.0° |
| C05 | C06 | C11 | H16 | 4.4° | 0.0° |
| C06 | C11 | C10 | H16 | 180.0° | 179.9° |
| C11 | C06 | C07 | C08 | 3.4° | 0.2° |
| C06 | C11 | C10 | C09 | 2.4° | 0.0° |
| C06 | C11 | C10 | H1 | 177.6° | 179.7° |
| C11 | C06 | C07 | H15 | 176.5° | 180.0° |
| C07 | C06 | C11 | C10 | 3.9° | 0.1° |
| C06 | C07 | C08 | H15 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 1.5° | 0.5° |
| C06 | C07 | C08 | N14 | 179.1° | 179.8° |
| C07 | C06 | C11 | H16 | 176.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.5° | 0.3° |
| C11 | C10 | C09 | C12 | 178.8° | 179.8° |
| C07 | C08 | C09 | C10 | 0.0° | 0.5° |
| C07 | C08 | C09 | N14 | 179.6° | 179.4° |
| C07 | C08 | C09 | C12 | 179.4° | 179.5° |
| C07 | C08 | N14 | C15 | 1.0° | 0.1° |
| C07 | C08 | N14 | C13 | 179.6° | 179.3° |
| C10 | C09 | C08 | C12 | 179.5° | 180.0° |
| C10 | C09 | C08 | N14 | 179.6° | 180.0° |
| C10 | C09 | C12 | C13 | 179.7° | 180.0° |
| C09 | C10 | C11 | H16 | 177.6° | 180.0° |
| C10 | C09 | C12 | H17 | 0.4° | 0.0° |
| C09 | C08 | N14 | C15 | 179.4° | 179.4° |
| C09 | C08 | N14 | C13 | 0.1° | 0.0° |
| C08 | C09 | C12 | C13 | 0.3° | 0.1° |
| C08 | C09 | C10 | H1 | 179.5° | 180.0° |
| C09 | C08 | C07 | H15 | 178.5° | 179.7° |
| C08 | C09 | C12 | H17 | 179.7° | 180.0° |
| N14 | C08 | C09 | C12 | 0.1° | 0.1° |
| C08 | N14 | C15 | C13 | 179.2° | 179.3° |
| C08 | N14 | C15 | C16 | 101.8° | 83.5° |
| C08 | N14 | C13 | C12 | 0.3° | 0.0° |
| C08 | N14 | C13 | H2 | 179.7° | 179.9° |
| C08 | N14 | C15 | H3 | 18.6° | 36.6° |
| C08 | N14 | C15 | H4 | 137.8° | 156.6° |
| N14 | C08 | C07 | H15 | 0.9° | 0.4° |
| C09 | C12 | C13 | N14 | 0.4° | 0.1° |
| C09 | C12 | C13 | H17 | 180.0° | 179.9° |
| C12 | C09 | C10 | H1 | 1.2° | 0.0° |
| C09 | C12 | C13 | H2 | 179.6° | 180.0° |
| N14 | C15 | C16 | H3 | 120.4° | 120.0° |
| N14 | C15 | C16 | H4 | 120.4° | 120.0° |
| C15 | N14 | C13 | C12 | 179.6° | 179.4° |
| N14 | C15 | C16 | N21 | 162.6° | 65.0° |
| N14 | C15 | C16 | C17 | 70.5° | 174.9° |
| C15 | N14 | C13 | H2 | 0.4° | 0.6° |
| N14 | C15 | H3 | H4 | 118.7° | 120.0° |
| N14 | C15 | C16 | H18 | 45.3° | 54.9° |
| C16 | C15 | N14 | C13 | 79.0° | 95.9° |
| C15 | C16 | N21 | C22 | 56.0° | 57.6° |
| C15 | C16 | N21 | C17 | 126.3° | 120.0° |
| C15 | C16 | N21 | H18 | 116.6° | 120.0° |
| C15 | C16 | N21 | C20 | 179.2° | 178.2° |
| C15 | C16 | C17 | H18 | 115.8° | 120.0° |
| C15 | C16 | C17 | C18 | 176.0° | 179.2° |
| C16 | C15 | H3 | H4 | 118.8° | 120.0° |
| C15 | C16 | C17 | H5 | 55.6° | 60.8° |
| C15 | C16 | C17 | H6 | 63.6° | 59.3° |
| N14 | C13 | C12 | H2 | 180.0° | 179.9° |
| C13 | N14 | C15 | H3 | 160.6° | 144.1° |
| C13 | N14 | C15 | H4 | 41.4° | 24.1° |
| N14 | C13 | C12 | H17 | 179.6° | 180.0° |
| C22 | N21 | C16 | C20 | 123.2° | 124.1° |
| C22 | N21 | C16 | C17 | 70.4° | 62.4° |
| C22 | N21 | C20 | C19 | 83.9° | 62.3° |
| C22 | N21 | C20 | H7 | 37.1° | 177.6° |
| C22 | N21 | C20 | H8 | 155.0° | 57.7° |
| N21 | C22 | H9 | H10 | 120.0° | 120.0° |
| N21 | C22 | H9 | H11 | 120.0° | 119.9° |
| N21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C22 | N21 | C16 | H18 | 172.5° | 177.6° |
| N21 | C16 | C17 | H18 | 117.8° | 119.9° |
| N21 | C16 | C17 | C18 | 57.6° | 59.1° |
| C16 | N21 | C20 | C19 | 41.0° | 61.8° |
| N21 | C16 | C15 | H3 | 77.0° | 174.9° |
| N21 | C16 | C15 | H4 | 42.2° | 54.9° |
| N21 | C16 | C17 | H5 | 177.9° | 179.1° |
| N21 | C16 | C17 | H6 | 62.8° | 60.8° |
| C16 | N21 | C20 | H7 | 162.1° | 58.3° |
| C16 | N21 | C20 | H8 | 80.0° | 178.2° |
| C16 | N21 | C22 | H9 | 180.0° | 65.9° |
| C16 | N21 | C22 | H10 | 60.0° | 174.1° |
| C16 | N21 | C22 | H11 | 60.0° | 54.0° |
| C20 | N21 | C16 | C17 | 52.8° | 61.7° |
| N21 | C20 | C19 | H7 | 121.0° | 120.1° |
| N21 | C20 | C19 | H8 | 121.0° | 119.9° |
| N21 | C20 | C19 | C18 | 33.4° | 59.2° |
| N21 | C20 | H7 | H8 | 116.8° | 119.9° |
| C20 | N21 | C22 | H9 | 54.9° | 169.8° |
| C20 | N21 | C22 | H10 | 65.1° | 49.8° |
| C20 | N21 | C22 | H11 | 174.9° | 70.2° |
| C20 | N21 | C16 | H18 | 64.3° | 58.2° |
| N21 | C20 | C19 | H21 | 87.6° | 60.7° |
| N21 | C20 | C19 | H22 | 154.4° | 179.1° |
| C16 | C17 | C18 | H5 | 120.4° | 120.0° |
| C16 | C17 | C18 | H6 | 120.4° | 120.0° |
| C16 | C17 | C18 | C19 | 48.7° | 57.6° |
| C17 | C16 | C15 | H3 | 49.9° | 54.9° |
| C17 | C16 | C15 | H4 | 169.1° | 65.1° |
| C16 | C17 | H5 | H6 | 118.9° | 120.1° |
| C16 | C17 | C18 | H19 | 72.0° | 62.3° |
| C16 | C17 | C18 | H20 | 169.4° | 177.6° |
| C17 | C18 | C19 | C20 | 37.3° | 57.6° |
| C17 | C18 | C19 | H19 | 120.7° | 119.9° |
| C17 | C18 | C19 | H20 | 120.7° | 120.0° |
| C18 | C17 | H5 | H6 | 118.8° | 120.0° |
| C18 | C17 | C16 | H18 | 60.2° | 60.8° |
| C17 | C18 | H19 | H20 | 117.8° | 120.2° |
| C17 | C18 | C19 | H21 | 83.7° | 62.3° |
| C17 | C18 | C19 | H22 | 158.3° | 177.5° |
| C20 | C19 | C18 | H21 | 121.0° | 120.0° |
| C20 | C19 | C18 | H22 | 121.0° | 119.9° |
| C19 | C20 | H7 | H8 | 116.8° | 120.0° |
| C20 | C19 | C18 | H19 | 83.4° | 62.2° |
| C20 | C19 | C18 | H20 | 158.1° | 177.6° |
| C20 | C19 | H21 | H22 | 116.8° | 120.2° |
| C19 | C18 | C17 | H5 | 169.1° | 177.6° |
| C19 | C18 | C17 | H6 | 71.7° | 62.3° |
| C18 | C19 | C20 | H7 | 154.4° | 60.9° |
| C18 | C19 | C20 | H8 | 87.6° | 179.2° |
| C19 | C18 | H19 | H20 | 117.8° | 120.1° |
| C18 | C19 | H21 | H22 | 116.8° | 120.1° |
| H1 | C10 | C11 | H16 | 2.4° | 0.2° |
| H2 | C13 | C12 | H17 | 0.4° | 0.1° |
| H3 | C15 | C16 | H18 | 165.7° | 65.1° |
| H4 | C15 | C16 | H18 | 75.1° | 174.9° |
| H5 | C17 | C16 | H18 | 60.2° | 59.2° |
| H5 | C17 | C18 | H19 | 48.4° | 57.8° |
| H5 | C17 | C18 | H20 | 70.2° | 62.4° |
| H6 | C17 | C16 | H18 | 179.4° | 179.3° |
| H6 | C17 | C18 | H19 | 167.6° | 177.8° |
| H6 | C17 | C18 | H20 | 49.0° | 57.6° |
| H7 | C20 | C19 | H21 | 33.4° | 179.2° |
| H7 | C20 | C19 | H22 | 84.5° | 59.0° |
| H8 | C20 | C19 | H21 | 151.4° | 59.2° |
| H8 | C20 | C19 | H22 | 33.4° | 61.0° |
| H9 | C22 | H10 | H11 | 120.0° | 120.1° |
| H19 | C18 | C19 | H21 | 155.6° | 177.8° |
| H19 | C18 | C19 | H22 | 37.6° | 57.7° |
| H20 | C18 | C19 | H21 | 37.0° | 57.6° |
| H20 | C18 | C19 | H22 | 80.9° | 62.5° |
