JTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.32Å | Aromatic |
| N1 | C6 | doub | 1.31Å | 1.30Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
| C3 | C24 | sing | 1.51Å | 1.54Å | |
| C4 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N8 | doub | 1.32Å | 1.31Å | Aromatic |
| N5 | C6 | sing | 1.35Å | 1.40Å | Aromatic |
| N5 | N10 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.47Å | |
| N8 | C9 | sing | 1.33Å | 1.39Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.41Å | |
| C13 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | N17 | sing | 1.34Å | 1.43Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.44Å | Aromatic |
| C15 | N16 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | N18 | sing | 1.40Å | 1.32Å | |
| N16 | N17 | sing | 1.40Å | 1.38Å | Aromatic |
| N17 | C23 | sing | 1.47Å | 1.45Å | |
| N18 | C19 | sing | 1.49Å | 1.39Å | |
| N18 | C22 | sing | 1.49Å | 1.45Å | |
| C19 | C20 | sing | 1.54Å | 1.58Å | |
| C20 | C21 | sing | 1.54Å | 1.46Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C24 | F25 | sing | 1.40Å | 1.37Å | |
| C24 | F26 | sing | 1.40Å | 1.31Å | |
| C24 | F27 | sing | 1.40Å | 1.29Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H43 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C2 | H30 | sing | 1.08Å | 1.08Å | |
| C7 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.0° | 121.9° |
| N1 | C2 | C3 | 122.6° | 120.4° |
| N1 | C2 | H30 | 118.7° | 119.8° |
| N1 | C6 | N5 | 120.9° | 121.1° |
| N1 | C6 | C7 | 122.2° | 119.5° |
| C2 | C3 | C4 | 118.2° | 118.4° |
| C2 | C3 | C24 | 122.7° | 120.8° |
| C3 | C2 | H30 | 118.7° | 119.8° |
| C4 | C3 | C24 | 119.1° | 120.8° |
| C3 | C4 | N5 | 119.0° | 118.5° |
| C3 | C4 | N8 | 135.6° | 134.0° |
| C3 | C24 | F25 | 111.8° | 109.5° |
| C3 | C24 | F26 | 120.1° | 109.5° |
| C3 | C24 | F27 | 114.8° | 109.5° |
| N5 | C4 | N8 | 105.4° | 107.5° |
| C4 | N5 | C6 | 118.9° | 119.7° |
| C4 | N5 | N10 | 111.6° | 106.1° |
| C4 | N8 | C9 | 109.3° | 109.7° |
| C6 | N5 | N10 | 129.3° | 134.2° |
| N5 | C6 | C7 | 116.8° | 119.5° |
| N5 | N10 | C9 | 102.4° | 107.1° |
| C6 | C7 | H32 | 109.5° | 109.5° |
| C6 | C7 | H33 | 109.5° | 109.4° |
| C6 | C7 | H31 | 109.5° | 109.5° |
| N8 | C9 | N10 | 111.2° | 109.6° |
| N8 | C9 | C11 | 123.4° | 125.2° |
| N10 | C9 | C11 | 125.3° | 125.2° |
| C9 | C11 | C12 | 109.0° | 109.5° |
| C9 | C11 | H35 | 109.6° | 109.4° |
| C9 | C11 | H34 | 109.6° | 109.4° |
| C11 | C12 | C13 | 110.0° | 109.5° |
| C12 | C11 | H35 | 109.6° | 109.5° |
| C12 | C11 | H34 | 109.6° | 109.5° |
| C11 | C12 | H36 | 109.4° | 109.4° |
| C11 | C12 | H37 | 109.4° | 109.5° |
| C12 | C13 | N14 | 123.3° | 125.9° |
| C12 | C13 | N17 | 125.7° | 125.9° |
| C13 | C12 | H36 | 109.3° | 109.5° |
| C13 | C12 | H37 | 109.3° | 109.5° |
| N14 | C13 | N17 | 111.0° | 108.2° |
| C13 | N14 | C15 | 99.2° | 109.7° |
| C13 | N17 | N16 | 109.6° | 106.5° |
| C13 | N17 | C23 | 129.3° | 126.8° |
| N14 | C15 | N16 | 118.7° | 108.8° |
| N14 | C15 | N18 | 119.7° | 125.6° |
| N16 | C15 | N18 | 121.5° | 125.7° |
| C15 | N16 | N17 | 101.3° | 106.8° |
| C15 | N18 | C19 | 119.7° | 111.0° |
| C15 | N18 | C22 | 119.3° | 111.1° |
| N16 | N17 | C23 | 120.9° | 126.8° |
| N17 | C23 | H46 | 109.5° | 109.4° |
| N17 | C23 | H47 | 109.5° | 109.4° |
| N17 | C23 | H48 | 109.5° | 109.5° |
| C19 | N18 | C22 | 113.6° | 104.2° |
| N18 | C19 | C20 | 100.3° | 104.6° |
| N18 | C19 | H38 | 111.7° | 110.4° |
| N18 | C19 | H39 | 111.7° | 110.5° |
| N18 | C22 | C21 | 105.2° | 104.6° |
| N18 | C22 | H44 | 110.5° | 110.4° |
| N18 | C22 | H45 | 110.5° | 110.5° |
| C19 | C20 | C21 | 106.1° | 105.1° |
| C20 | C19 | H38 | 111.7° | 110.4° |
| C20 | C19 | H39 | 111.7° | 110.4° |
| C19 | C20 | H41 | 110.3° | 110.3° |
| C19 | C20 | H40 | 110.3° | 110.3° |
| C20 | C21 | C22 | 103.8° | 105.0° |
| C21 | C20 | H41 | 110.3° | 110.4° |
| C21 | C20 | H40 | 110.3° | 110.3° |
| C20 | C21 | H43 | 110.9° | 110.3° |
| C20 | C21 | H42 | 110.9° | 110.4° |
| C22 | C21 | H43 | 110.8° | 110.3° |
| C22 | C21 | H42 | 110.9° | 110.3° |
| C21 | C22 | H44 | 110.5° | 110.4° |
| C21 | C22 | H45 | 110.5° | 110.4° |
| F25 | C24 | F26 | 104.7° | 109.5° |
| F25 | C24 | F27 | 110.9° | 109.4° |
| F26 | C24 | F27 | 92.9° | 109.5° |
| H35 | C11 | H34 | 109.5° | 109.5° |
| H38 | C19 | H39 | 109.5° | 110.4° |
| H41 | C20 | H40 | 109.5° | 110.3° |
| H43 | C21 | H42 | 109.5° | 110.4° |
| H44 | C22 | H45 | 109.5° | 110.4° |
| H46 | C23 | H47 | 109.5° | 109.5° |
| H46 | C23 | H48 | 109.5° | 109.5° |
| H47 | C23 | H48 | 109.5° | 109.5° |
| H32 | C7 | H33 | 109.5° | 109.5° |
| H32 | C7 | H31 | 109.4° | 109.5° |
| H33 | C7 | H31 | 109.5° | 109.4° |
| H36 | C12 | H37 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H30 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 1.3° | 0.1° |
| N1 | C2 | C3 | C24 | 179.8° | 180.0° |
| C2 | N1 | C6 | N5 | 4.7° | 0.0° |
| C2 | N1 | C6 | C7 | 179.6° | 180.0° |
| C6 | N1 | C2 | C3 | 1.7° | 0.1° |
| N1 | C6 | N5 | C4 | 7.4° | 0.0° |
| N1 | C6 | N5 | C7 | 176.0° | 180.0° |
| N1 | C6 | N5 | N10 | 177.8° | 180.0° |
| C6 | N1 | C2 | H30 | 178.3° | 180.0° |
| N1 | C6 | C7 | H32 | 0.0° | 0.0° |
| N1 | C6 | C7 | H33 | 120.0° | 120.0° |
| N1 | C6 | C7 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | C24 | 178.6° | 179.9° |
| C2 | C3 | C4 | N5 | 4.0° | 0.1° |
| C2 | C3 | C4 | N8 | 178.5° | 179.9° |
| C2 | C3 | C24 | F25 | 16.0° | 0.0° |
| C2 | C3 | C24 | F26 | 107.2° | 120.0° |
| C2 | C3 | C24 | F27 | 143.4° | 119.9° |
| C3 | C4 | N5 | N8 | 178.2° | 180.0° |
| C3 | C4 | N5 | C6 | 6.9° | 0.0° |
| C3 | C4 | N5 | N10 | 177.4° | 180.0° |
| C3 | C4 | N8 | C9 | 175.7° | 180.0° |
| C4 | C3 | C24 | F25 | 165.5° | 179.9° |
| C4 | C3 | C24 | F26 | 71.3° | 60.1° |
| C4 | C3 | C24 | F27 | 38.1° | 60.0° |
| C4 | C3 | C2 | H30 | 178.7° | 180.0° |
| C24 | C3 | C4 | N5 | 177.5° | 180.0° |
| C24 | C3 | C4 | N8 | 0.1° | 0.0° |
| C3 | C24 | F25 | F26 | 131.5° | 120.0° |
| C3 | C24 | F25 | F27 | 129.5° | 120.0° |
| C3 | C24 | F26 | F27 | 121.0° | 120.0° |
| C24 | C3 | C2 | H30 | 0.2° | 0.1° |
| C4 | N5 | C6 | N10 | 174.8° | 179.9° |
| C4 | N5 | C6 | C7 | 176.6° | 180.0° |
| N5 | C4 | N8 | C9 | 2.1° | 0.0° |
| C4 | N5 | N10 | C9 | 0.9° | 0.0° |
| N8 | C4 | N5 | C6 | 174.9° | 180.0° |
| N8 | C4 | N5 | N10 | 0.8° | 0.0° |
| C4 | N8 | C9 | N10 | 2.9° | 0.1° |
| C4 | N8 | C9 | C11 | 179.3° | 180.0° |
| C6 | N5 | N10 | C9 | 176.0° | 180.0° |
| N5 | C6 | C7 | H32 | 175.9° | 180.0° |
| N5 | C6 | C7 | H33 | 55.9° | 60.0° |
| N5 | C6 | C7 | H31 | 64.1° | 59.9° |
| N10 | N5 | C6 | C7 | 1.8° | 0.1° |
| N5 | N10 | C9 | N8 | 2.2° | 0.1° |
| N5 | N10 | C9 | C11 | 179.9° | 180.0° |
| C6 | C7 | H32 | H33 | 120.0° | 120.0° |
| C6 | C7 | H32 | H31 | 120.0° | 120.1° |
| C6 | C7 | H33 | H31 | 120.0° | 120.0° |
| N8 | C9 | N10 | C11 | 177.8° | 179.9° |
| N8 | C9 | C11 | C12 | 104.9° | 90.0° |
| N8 | C9 | C11 | H35 | 135.2° | 150.0° |
| N8 | C9 | C11 | H34 | 15.0° | 30.0° |
| N10 | C9 | C11 | C12 | 72.6° | 90.0° |
| N10 | C9 | C11 | H35 | 47.3° | 29.9° |
| N10 | C9 | C11 | H34 | 167.4° | 149.9° |
| C9 | C11 | C12 | H35 | 119.9° | 119.9° |
| C9 | C11 | C12 | H34 | 119.9° | 120.0° |
| C9 | C11 | C12 | C13 | 177.9° | 180.0° |
| C9 | C11 | H35 | H34 | 120.2° | 119.9° |
| C9 | C11 | C12 | H36 | 57.8° | 60.0° |
| C9 | C11 | C12 | H37 | 62.1° | 60.0° |
| C11 | C12 | C13 | H36 | 120.1° | 120.0° |
| C11 | C12 | C13 | H37 | 120.1° | 120.1° |
| C11 | C12 | C13 | N14 | 57.2° | 90.0° |
| C11 | C12 | C13 | N17 | 122.8° | 90.3° |
| C12 | C11 | H35 | H34 | 120.2° | 120.1° |
| C11 | C12 | H36 | H37 | 119.8° | 120.0° |
| C12 | C13 | N14 | N17 | 180.0° | 179.8° |
| C12 | C13 | N14 | C15 | 178.8° | 179.7° |
| C12 | C13 | N17 | N16 | 175.8° | 179.8° |
| C12 | C13 | N17 | C23 | 1.4° | 0.2° |
| C13 | C12 | C11 | H35 | 62.2° | 60.1° |
| C13 | C12 | C11 | H34 | 57.9° | 60.0° |
| C13 | C12 | H36 | H37 | 119.7° | 120.0° |
| C13 | N14 | C15 | N16 | 2.5° | 0.1° |
| C13 | N14 | C15 | N18 | 178.4° | 180.0° |
| N14 | C13 | N17 | N16 | 4.2° | 0.0° |
| N14 | C13 | N17 | C23 | 178.6° | 180.0° |
| N14 | C13 | C12 | H36 | 177.3° | 30.0° |
| N14 | C13 | C12 | H37 | 62.9° | 150.0° |
| N17 | C13 | N14 | C15 | 1.2° | 0.1° |
| C13 | N17 | N16 | C15 | 5.2° | 0.0° |
| C13 | N17 | N16 | C23 | 175.0° | 180.0° |
| C13 | N17 | C23 | H46 | 173.9° | 90.0° |
| C13 | N17 | C23 | H47 | 53.9° | 150.0° |
| C13 | N17 | C23 | H48 | 66.1° | 30.0° |
| N17 | C13 | C12 | H36 | 2.7° | 149.7° |
| N17 | C13 | C12 | H37 | 117.1° | 29.7° |
| N14 | C15 | N16 | N18 | 175.9° | 179.9° |
| N14 | C15 | N16 | N17 | 4.9° | 0.0° |
| N14 | C15 | N18 | C19 | 166.3° | 180.0° |
| N14 | C15 | N18 | C22 | 18.2° | 64.6° |
| C15 | N16 | N17 | C23 | 179.9° | 180.0° |
| N16 | C15 | N18 | C19 | 17.9° | 0.1° |
| N16 | C15 | N18 | C22 | 166.0° | 115.4° |
| N18 | C15 | N16 | N17 | 179.2° | 180.0° |
| C15 | N18 | C19 | C22 | 149.8° | 119.6° |
| C15 | N18 | C19 | C20 | 176.7° | 159.1° |
| C15 | N18 | C22 | C21 | 161.1° | 159.0° |
| C15 | N18 | C19 | H38 | 64.8° | 40.3° |
| C15 | N18 | C19 | H39 | 58.2° | 82.1° |
| C15 | N18 | C22 | H44 | 41.8° | 82.2° |
| C15 | N18 | C22 | H45 | 79.6° | 40.2° |
| N16 | N17 | C23 | H46 | 0.0° | 90.0° |
| N16 | N17 | C23 | H47 | 120.0° | 30.0° |
| N16 | N17 | C23 | H48 | 120.0° | 150.0° |
| N17 | C23 | H46 | H47 | 120.0° | 120.0° |
| N17 | C23 | H46 | H48 | 120.0° | 120.0° |
| N17 | C23 | H47 | H48 | 120.0° | 120.0° |
| N18 | C19 | C20 | H38 | 118.5° | 118.8° |
| N18 | C19 | C20 | H39 | 118.5° | 118.9° |
| N18 | C19 | C20 | C21 | 33.6° | 23.9° |
| C19 | N18 | C22 | C21 | 11.2° | 39.5° |
| N18 | C19 | H38 | H39 | 124.3° | 122.5° |
| N18 | C19 | C20 | H41 | 85.9° | 95.1° |
| N18 | C19 | C20 | H40 | 153.0° | 142.8° |
| C19 | N18 | C22 | H44 | 108.1° | 158.3° |
| C19 | N18 | C22 | H45 | 130.5° | 79.4° |
| C22 | N18 | C19 | C20 | 26.9° | 39.5° |
| N18 | C22 | C21 | C20 | 11.7° | 23.8° |
| N18 | C22 | C21 | H44 | 119.3° | 118.8° |
| N18 | C22 | C21 | H45 | 119.3° | 118.8° |
| C22 | N18 | C19 | H38 | 145.4° | 79.3° |
| C22 | N18 | C19 | H39 | 91.6° | 158.3° |
| N18 | C22 | C21 | H43 | 130.7° | 95.0° |
| N18 | C22 | C21 | H42 | 107.5° | 142.8° |
| N18 | C22 | H44 | H45 | 122.0° | 122.4° |
| C19 | C20 | C21 | H41 | 119.5° | 118.9° |
| C19 | C20 | C21 | H40 | 119.4° | 118.9° |
| C19 | C20 | C21 | C22 | 27.4° | 0.0° |
| C20 | C19 | H38 | H39 | 124.3° | 122.4° |
| C19 | C20 | H41 | H40 | 121.6° | 122.1° |
| C19 | C20 | C21 | H43 | 146.4° | 118.9° |
| C19 | C20 | C21 | H42 | 91.7° | 118.9° |
| C20 | C21 | C22 | H43 | 119.1° | 118.9° |
| C20 | C21 | C22 | H42 | 119.1° | 118.9° |
| C21 | C20 | C19 | H38 | 152.0° | 94.9° |
| C21 | C20 | C19 | H39 | 84.9° | 142.7° |
| C21 | C20 | H41 | H40 | 121.6° | 122.2° |
| C20 | C21 | H43 | H42 | 122.7° | 122.3° |
| C20 | C21 | C22 | H44 | 131.0° | 142.6° |
| C20 | C21 | C22 | H45 | 107.7° | 95.0° |
| C22 | C21 | C20 | H41 | 92.1° | 118.9° |
| C22 | C21 | C20 | H40 | 146.8° | 118.9° |
| C22 | C21 | H43 | H42 | 122.6° | 122.2° |
| C21 | C22 | H44 | H45 | 122.0° | 122.4° |
| F25 | C24 | F26 | F27 | 112.5° | 120.0° |
| H35 | C11 | C12 | H36 | 177.7° | 179.9° |
| H35 | C11 | C12 | H37 | 57.8° | 60.0° |
| H34 | C11 | C12 | H36 | 62.1° | 60.0° |
| H34 | C11 | C12 | H37 | 178.0° | 180.0° |
| H38 | C19 | C20 | H41 | 32.6° | 146.1° |
| H38 | C19 | C20 | H40 | 88.5° | 24.0° |
| H39 | C19 | C20 | H41 | 155.6° | 23.8° |
| H39 | C19 | C20 | H40 | 34.5° | 98.3° |
| H41 | C20 | C21 | H43 | 27.0° | 0.0° |
| H41 | C20 | C21 | H42 | 148.8° | 122.2° |
| H40 | C20 | C21 | H43 | 94.1° | 122.2° |
| H40 | C20 | C21 | H42 | 27.7° | 0.0° |
| H43 | C21 | C22 | H44 | 109.9° | 23.7° |
| H43 | C21 | C22 | H45 | 11.4° | 146.1° |
| H42 | C21 | C22 | H44 | 11.9° | 98.5° |
| H42 | C21 | C22 | H45 | 133.2° | 23.9° |
| H46 | C23 | H47 | H48 | 120.0° | 120.0° |
| H32 | C7 | H33 | H31 | 120.0° | 120.0° |
