JNU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.36Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.44Å | Aromatic |
| C03 | N04 | doub | 1.31Å | 1.39Å | Aromatic |
| C01 | C05 | sing | 1.41Å | 1.46Å | Aromatic |
| N04 | N06 | sing | 1.40Å | 1.47Å | Aromatic |
| C05 | N06 | sing | 1.37Å | 1.37Å | Aromatic |
| N06 | C07 | sing | 1.36Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | N09 | doub | 1.33Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.33Å | 1.36Å | Aromatic |
| C07 | C10 | sing | 1.51Å | 1.53Å | |
| C08 | C11 | sing | 1.51Å | 1.47Å | |
| C11 | F12 | sing | 1.40Å | 1.32Å | |
| C11 | F13 | sing | 1.40Å | 1.31Å | |
| C11 | F14 | sing | 1.40Å | 1.31Å | |
| C03 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | N18 | sing | 1.34Å | 1.35Å | Aromatic |
| N18 | N19 | sing | 1.40Å | 1.38Å | Aromatic |
| N19 | C20 | doub | 1.31Å | 1.37Å | Aromatic |
| C17 | N21 | doub | 1.31Å | 1.36Å | Aromatic |
| C20 | N21 | sing | 1.34Å | 1.35Å | Aromatic |
| N18 | C22 | sing | 1.47Å | 1.45Å | |
| C20 | N23 | sing | 1.40Å | 1.43Å | |
| N23 | C24 | sing | 1.49Å | 1.43Å | |
| C24 | C25 | sing | 1.54Å | 1.50Å | |
| C25 | C26 | sing | 1.54Å | 1.48Å | |
| N23 | C27 | sing | 1.49Å | 1.43Å | |
| C26 | C27 | sing | 1.54Å | 1.51Å | |
| C01 | H28 | sing | 1.08Å | 1.08Å | |
| C02 | H29 | sing | 1.08Å | 1.08Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 124.5° | 120.2° |
| C02 | C01 | C05 | 117.7° | 119.1° |
| C02 | C01 | H28 | 121.2° | 120.5° |
| C01 | C02 | H29 | 117.8° | 119.9° |
| C02 | C03 | N04 | 117.7° | 120.9° |
| C02 | C03 | C15 | 121.2° | 119.5° |
| C03 | C02 | H29 | 117.8° | 119.9° |
| C03 | N04 | N06 | 117.4° | 120.7° |
| N04 | C03 | C15 | 121.0° | 119.6° |
| C01 | C05 | N06 | 117.3° | 119.1° |
| C01 | C05 | N09 | 132.6° | 132.8° |
| C05 | C01 | H28 | 121.2° | 120.4° |
| N04 | N06 | C05 | 125.3° | 120.0° |
| N04 | N06 | C07 | 127.5° | 133.0° |
| C05 | N06 | C07 | 107.1° | 107.1° |
| N06 | C05 | N09 | 110.0° | 108.0° |
| N06 | C07 | C08 | 108.0° | 107.2° |
| N06 | C07 | C10 | 120.4° | 126.4° |
| C07 | C08 | N09 | 108.6° | 108.6° |
| C08 | C07 | C10 | 131.6° | 126.4° |
| C07 | C08 | C11 | 127.9° | 125.7° |
| C05 | N09 | C08 | 106.3° | 109.1° |
| N09 | C08 | C11 | 123.5° | 125.7° |
| C07 | C10 | H31 | 109.5° | 109.5° |
| C07 | C10 | H30 | 109.5° | 109.5° |
| C07 | C10 | H32 | 109.5° | 109.5° |
| C08 | C11 | F12 | 111.0° | 109.5° |
| C08 | C11 | F13 | 110.1° | 109.5° |
| C08 | C11 | F14 | 109.2° | 109.5° |
| F12 | C11 | F13 | 112.0° | 109.5° |
| F12 | C11 | F14 | 110.3° | 109.5° |
| F13 | C11 | F14 | 104.1° | 109.5° |
| C03 | C15 | C16 | 107.7° | 109.5° |
| C03 | C15 | H34 | 109.9° | 109.5° |
| C03 | C15 | H33 | 109.9° | 109.5° |
| C15 | C16 | C17 | 106.9° | 109.5° |
| C16 | C15 | H34 | 109.9° | 109.4° |
| C16 | C15 | H33 | 109.9° | 109.5° |
| C15 | C16 | H35 | 110.1° | 109.5° |
| C15 | C16 | H36 | 110.1° | 109.4° |
| C16 | C17 | N18 | 127.3° | 125.8° |
| C16 | C17 | N21 | 122.5° | 125.9° |
| C17 | C16 | H35 | 110.1° | 109.5° |
| C17 | C16 | H36 | 110.1° | 109.5° |
| C17 | N18 | N19 | 108.4° | 106.5° |
| N18 | C17 | N21 | 110.2° | 108.2° |
| C17 | N18 | C22 | 124.5° | 126.8° |
| N18 | N19 | C20 | 104.5° | 106.8° |
| N19 | N18 | C22 | 127.1° | 126.7° |
| N19 | C20 | N21 | 112.1° | 108.8° |
| N19 | C20 | N23 | 126.2° | 125.7° |
| C17 | N21 | C20 | 104.8° | 109.8° |
| N21 | C20 | N23 | 121.7° | 125.6° |
| N18 | C22 | H37 | 109.5° | 109.5° |
| N18 | C22 | H38 | 109.4° | 109.5° |
| N18 | C22 | H39 | 109.4° | 109.5° |
| C20 | N23 | C24 | 119.9° | 111.0° |
| C20 | N23 | C27 | 118.1° | 111.0° |
| N23 | C24 | C25 | 105.4° | 104.6° |
| C24 | N23 | C27 | 106.3° | 104.2° |
| N23 | C24 | H41 | 110.5° | 110.4° |
| N23 | C24 | H40 | 110.5° | 110.5° |
| C24 | C25 | C26 | 106.0° | 105.1° |
| C25 | C24 | H41 | 110.5° | 110.4° |
| C25 | C24 | H40 | 110.5° | 110.4° |
| C24 | C25 | H43 | 110.3° | 110.3° |
| C24 | C25 | H42 | 110.3° | 110.3° |
| C25 | C26 | C27 | 105.0° | 105.0° |
| C26 | C25 | H43 | 110.3° | 110.3° |
| C26 | C25 | H42 | 110.3° | 110.3° |
| C25 | C26 | H45 | 110.6° | 110.3° |
| C25 | C26 | H44 | 110.6° | 110.3° |
| N23 | C27 | C26 | 105.0° | 104.6° |
| N23 | C27 | H46 | 110.6° | 110.4° |
| N23 | C27 | H47 | 110.6° | 110.5° |
| C27 | C26 | H45 | 110.6° | 110.4° |
| C27 | C26 | H44 | 110.6° | 110.3° |
| C26 | C27 | H46 | 110.6° | 110.4° |
| C26 | C27 | H47 | 110.6° | 110.4° |
| H31 | C10 | H30 | 109.4° | 109.5° |
| H31 | C10 | H32 | 109.4° | 109.5° |
| H30 | C10 | H32 | 109.5° | 109.5° |
| H34 | C15 | H33 | 109.5° | 109.4° |
| H35 | C16 | H36 | 109.5° | 109.4° |
| H37 | C22 | H38 | 109.5° | 109.4° |
| H37 | C22 | H39 | 109.5° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| H41 | C24 | H40 | 109.4° | 110.3° |
| H43 | C25 | H42 | 109.5° | 110.4° |
| H45 | C26 | H44 | 109.5° | 110.4° |
| H46 | C27 | H47 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H29 | 180.0° | 180.0° |
| C01 | C02 | C03 | N04 | 3.2° | 0.0° |
| C02 | C01 | C05 | H28 | 180.0° | 179.7° |
| C02 | C01 | C05 | N06 | 1.0° | 0.0° |
| C02 | C01 | C05 | N09 | 179.6° | 180.0° |
| C01 | C02 | C03 | C15 | 179.8° | 179.9° |
| C02 | C03 | N04 | C15 | 177.0° | 179.9° |
| C03 | C02 | C01 | C05 | 2.9° | 0.0° |
| C02 | C03 | N04 | N06 | 1.6° | 0.0° |
| C02 | C03 | C15 | C16 | 85.9° | 180.0° |
| C03 | C02 | C01 | H28 | 177.1° | 179.7° |
| C02 | C03 | C15 | H34 | 154.3° | 60.1° |
| C02 | C03 | C15 | H33 | 33.8° | 59.9° |
| C03 | N04 | N06 | C05 | 0.0° | 0.0° |
| C03 | N04 | N06 | C07 | 179.4° | 180.0° |
| N04 | C03 | C15 | C16 | 91.0° | 0.1° |
| N04 | C03 | C02 | H29 | 176.8° | 180.0° |
| N04 | C03 | C15 | H34 | 28.8° | 120.0° |
| N04 | C03 | C15 | H33 | 149.2° | 120.0° |
| C01 | C05 | N06 | N04 | 0.4° | 0.0° |
| C01 | C05 | N06 | N09 | 178.9° | 180.0° |
| C01 | C05 | N06 | C07 | 179.8° | 180.0° |
| C01 | C05 | N09 | C08 | 179.1° | 180.0° |
| C05 | C01 | C02 | H29 | 177.2° | 180.0° |
| N04 | N06 | C05 | C07 | 179.4° | 180.0° |
| N04 | N06 | C07 | C08 | 178.4° | 180.0° |
| N04 | N06 | C05 | N09 | 178.5° | 180.0° |
| N04 | N06 | C07 | C10 | 1.1° | 0.0° |
| N06 | N04 | C03 | C15 | 178.7° | 179.9° |
| C05 | N06 | C07 | C08 | 1.0° | 0.0° |
| N06 | C05 | N09 | C08 | 0.4° | 0.0° |
| C05 | N06 | C07 | C10 | 179.5° | 180.0° |
| N06 | C05 | C01 | H28 | 179.0° | 179.8° |
| N06 | C07 | C08 | C10 | 179.4° | 180.0° |
| C07 | N06 | C05 | N09 | 0.9° | 0.0° |
| N06 | C07 | C08 | N09 | 0.7° | 0.0° |
| N06 | C07 | C08 | C11 | 179.6° | 179.9° |
| N06 | C07 | C10 | H31 | 90.2° | 90.1° |
| N06 | C07 | C10 | H30 | 149.8° | 30.0° |
| N06 | C07 | C10 | H32 | 29.8° | 149.9° |
| C07 | C08 | N09 | C05 | 0.2° | 0.0° |
| C07 | C08 | N09 | C11 | 178.9° | 179.9° |
| C07 | C08 | C11 | F12 | 30.8° | 90.1° |
| C07 | C08 | C11 | F13 | 93.7° | 150.0° |
| C07 | C08 | C11 | F14 | 152.6° | 29.9° |
| C08 | C07 | C10 | H31 | 90.4° | 90.0° |
| C08 | C07 | C10 | H30 | 29.6° | 150.0° |
| C08 | C07 | C10 | H32 | 149.6° | 30.0° |
| C05 | N09 | C08 | C11 | 179.1° | 179.9° |
| N09 | C05 | C01 | H28 | 0.4° | 0.3° |
| N09 | C08 | C07 | C10 | 179.8° | 180.0° |
| N09 | C08 | C11 | F12 | 150.5° | 90.1° |
| N09 | C08 | C11 | F13 | 85.0° | 29.9° |
| N09 | C08 | C11 | F14 | 28.7° | 149.9° |
| C10 | C07 | C08 | C11 | 1.0° | 0.1° |
| C07 | C10 | H31 | H30 | 120.0° | 120.0° |
| C07 | C10 | H31 | H32 | 120.0° | 120.0° |
| C07 | C10 | H30 | H32 | 120.0° | 120.0° |
| C08 | C11 | F12 | F13 | 123.4° | 120.0° |
| C08 | C11 | F12 | F14 | 121.2° | 120.0° |
| C08 | C11 | F13 | F14 | 116.9° | 120.0° |
| F12 | C11 | F13 | F14 | 119.1° | 120.0° |
| C03 | C15 | C16 | H34 | 119.7° | 120.0° |
| C03 | C15 | C16 | H33 | 119.7° | 120.1° |
| C03 | C15 | C16 | C17 | 161.2° | 180.0° |
| C15 | C03 | C02 | H29 | 0.2° | 0.1° |
| C03 | C15 | H34 | H33 | 120.8° | 120.0° |
| C03 | C15 | C16 | H35 | 41.6° | 59.9° |
| C03 | C15 | C16 | H36 | 79.2° | 60.0° |
| C15 | C16 | C17 | H35 | 119.6° | 120.1° |
| C15 | C16 | C17 | H36 | 119.6° | 119.9° |
| C15 | C16 | C17 | N18 | 136.8° | 90.1° |
| C15 | C16 | C17 | N21 | 41.7° | 90.3° |
| C16 | C15 | H34 | H33 | 120.8° | 120.0° |
| C15 | C16 | H35 | H36 | 121.2° | 119.9° |
| C16 | C17 | N18 | N21 | 178.7° | 179.7° |
| C16 | C17 | N18 | N19 | 176.6° | 180.0° |
| C16 | C17 | N21 | C20 | 176.8° | 179.9° |
| C16 | C17 | N18 | C22 | 1.7° | 0.0° |
| C17 | C16 | C15 | H34 | 79.1° | 60.0° |
| C17 | C16 | C15 | H33 | 41.5° | 59.9° |
| C17 | C16 | H35 | H36 | 121.2° | 120.0° |
| C17 | N18 | N19 | C22 | 178.2° | 180.0° |
| C17 | N18 | N19 | C20 | 1.4° | 0.0° |
| N18 | C17 | N21 | C20 | 1.9° | 0.5° |
| N18 | C17 | C16 | H35 | 17.2° | 30.0° |
| N18 | C17 | C16 | H36 | 103.6° | 150.0° |
| C17 | N18 | C22 | H37 | 177.9° | 90.0° |
| C17 | N18 | C22 | H38 | 57.9° | 150.0° |
| C17 | N18 | C22 | H39 | 62.1° | 30.0° |
| N19 | N18 | C17 | N21 | 2.1° | 0.3° |
| N18 | N19 | C20 | N21 | 0.2° | 0.3° |
| N18 | N19 | C20 | N23 | 178.0° | 179.9° |
| N19 | N18 | C22 | H37 | 0.0° | 90.0° |
| N19 | N18 | C22 | H38 | 120.0° | 30.0° |
| N19 | N18 | C22 | H39 | 120.0° | 150.0° |
| N19 | C20 | N21 | C17 | 1.0° | 0.4° |
| N19 | C20 | N21 | N23 | 178.3° | 179.6° |
| C20 | N19 | N18 | C22 | 179.6° | 180.0° |
| N19 | C20 | N23 | C24 | 8.6° | 0.4° |
| N19 | C20 | N23 | C27 | 141.1° | 114.9° |
| N21 | C17 | N18 | C22 | 179.6° | 179.7° |
| C17 | N21 | C20 | N23 | 179.3° | 179.9° |
| N21 | C17 | C16 | H35 | 161.3° | 149.6° |
| N21 | C17 | C16 | H36 | 77.9° | 29.6° |
| N21 | C20 | N23 | C24 | 169.4° | 180.0° |
| N21 | C20 | N23 | C27 | 36.9° | 64.6° |
| N18 | C22 | H37 | H38 | 120.0° | 120.0° |
| N18 | C22 | H37 | H39 | 120.0° | 120.0° |
| N18 | C22 | H38 | H39 | 120.0° | 120.0° |
| C20 | N23 | C24 | C27 | 137.4° | 119.6° |
| C20 | N23 | C24 | C25 | 169.9° | 159.0° |
| C20 | N23 | C27 | C26 | 173.9° | 159.0° |
| C20 | N23 | C24 | H41 | 70.7° | 40.2° |
| C20 | N23 | C24 | H40 | 50.5° | 82.1° |
| C20 | N23 | C27 | H46 | 54.7° | 82.2° |
| C20 | N23 | C27 | H47 | 66.8° | 40.2° |
| N23 | C24 | C25 | H41 | 119.4° | 118.8° |
| N23 | C24 | C25 | H40 | 119.4° | 118.9° |
| N23 | C24 | C25 | C26 | 16.4° | 23.8° |
| C24 | N23 | C27 | C26 | 35.7° | 39.5° |
| N23 | C24 | H41 | H40 | 121.9° | 122.4° |
| N23 | C24 | C25 | H43 | 103.1° | 95.0° |
| N23 | C24 | C25 | H42 | 135.9° | 142.7° |
| C24 | N23 | C27 | H46 | 83.6° | 158.3° |
| C24 | N23 | C27 | H47 | 155.0° | 79.4° |
| C24 | C25 | C26 | H43 | 119.5° | 118.9° |
| C24 | C25 | C26 | H42 | 119.5° | 118.9° |
| C25 | C24 | N23 | C27 | 32.5° | 39.4° |
| C24 | C25 | C26 | C27 | 4.8° | 0.0° |
| C25 | C24 | H41 | H40 | 121.9° | 122.4° |
| C24 | C25 | H43 | H42 | 121.6° | 122.2° |
| C24 | C25 | C26 | H45 | 114.5° | 118.9° |
| C24 | C25 | C26 | H44 | 124.1° | 118.9° |
| C25 | C26 | C27 | N23 | 24.4° | 23.9° |
| C25 | C26 | C27 | H45 | 119.3° | 118.9° |
| C25 | C26 | C27 | H44 | 119.3° | 118.8° |
| C26 | C25 | C24 | H41 | 135.8° | 94.9° |
| C26 | C25 | C24 | H40 | 103.0° | 142.7° |
| C26 | C25 | H43 | H42 | 121.6° | 122.2° |
| C25 | C26 | H45 | H44 | 122.1° | 122.1° |
| C25 | C26 | C27 | H46 | 94.8° | 142.7° |
| C25 | C26 | C27 | H47 | 143.7° | 95.0° |
| N23 | C27 | C26 | H46 | 119.3° | 118.8° |
| N23 | C27 | C26 | H47 | 119.3° | 118.9° |
| C27 | N23 | C24 | H41 | 151.9° | 79.3° |
| C27 | N23 | C24 | H40 | 86.8° | 158.3° |
| N23 | C27 | C26 | H45 | 94.9° | 95.1° |
| N23 | C27 | C26 | H44 | 143.7° | 142.7° |
| N23 | C27 | H46 | H47 | 122.1° | 122.4° |
| C27 | C26 | C25 | H43 | 124.3° | 118.9° |
| C27 | C26 | C25 | H42 | 114.7° | 118.9° |
| C27 | C26 | H45 | H44 | 122.0° | 122.2° |
| C26 | C27 | H46 | H47 | 122.1° | 122.4° |
| H28 | C01 | C02 | H29 | 2.8° | 0.2° |
| H31 | C10 | H30 | H32 | 120.0° | 120.0° |
| H34 | C15 | C16 | H35 | 161.3° | 60.1° |
| H34 | C15 | C16 | H36 | 40.5° | 180.0° |
| H33 | C15 | C16 | H35 | 78.1° | 180.0° |
| H33 | C15 | C16 | H36 | 161.1° | 60.1° |
| H37 | C22 | H38 | H39 | 120.0° | 120.0° |
| H41 | C24 | C25 | H43 | 16.3° | 146.2° |
| H41 | C24 | C25 | H42 | 104.7° | 24.0° |
| H40 | C24 | C25 | H43 | 137.6° | 23.9° |
| H40 | C24 | C25 | H42 | 16.5° | 98.3° |
| H43 | C25 | C26 | H45 | 5.0° | 0.0° |
| H43 | C25 | C26 | H44 | 116.5° | 122.2° |
| H42 | C25 | C26 | H45 | 126.1° | 122.2° |
| H42 | C25 | C26 | H44 | 4.6° | 0.0° |
| H45 | C26 | C27 | H46 | 145.9° | 23.7° |
| H45 | C26 | C27 | H47 | 24.4° | 146.1° |
| H44 | C26 | C27 | H46 | 24.4° | 98.5° |
| H44 | C26 | C27 | H47 | 97.0° | 23.8° |
