JBV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| N1 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.49Å | |
| C3 | N6 | sing | 1.36Å | 1.44Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.41Å | 1.46Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | N15 | sing | 1.34Å | 1.33Å | Aromatic |
| C14 | N18 | doub | 1.31Å | 1.34Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.39Å | Aromatic |
| N15 | C20 | sing | 1.46Å | 1.45Å | |
| N16 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | N18 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | N19 | sing | 1.40Å | 1.33Å | |
| N19 | C21 | sing | 1.49Å | 1.44Å | |
| N19 | C24 | sing | 1.49Å | 1.43Å | |
| C21 | C22 | sing | 1.54Å | 1.53Å | |
| C22 | C23 | sing | 1.54Å | 1.53Å | |
| C22 | C25 | sing | 1.53Å | 1.63Å | |
| C23 | C24 | sing | 1.54Å | 1.52Å | |
| C25 | F26 | sing | 1.40Å | 1.36Å | |
| C25 | F27 | sing | 1.40Å | 1.36Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | 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 | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C2 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 119.5° | 121.3° |
| N1 | C2 | C3 | 124.8° | 121.1° |
| N1 | C2 | H28 | 117.6° | 119.5° |
| N1 | C4 | C10 | 118.3° | 120.2° |
| N1 | C4 | C5 | 121.8° | 119.6° |
| C2 | C3 | C11 | 125.3° | 120.2° |
| C2 | C3 | N6 | 114.6° | 119.7° |
| C3 | C2 | H28 | 117.6° | 119.4° |
| C11 | C3 | N6 | 120.1° | 120.1° |
| C3 | C11 | H33 | 109.5° | 109.5° |
| C3 | C11 | H32 | 109.4° | 109.5° |
| C3 | C11 | H34 | 109.5° | 109.5° |
| C3 | N6 | C5 | 123.8° | 119.3° |
| C3 | N6 | N7 | 125.8° | 134.4° |
| C10 | C4 | C5 | 120.0° | 120.2° |
| C4 | C10 | H30 | 109.5° | 109.5° |
| C4 | C10 | H31 | 109.5° | 109.4° |
| C4 | C10 | H29 | 109.5° | 109.5° |
| C4 | C5 | N9 | 136.2° | 133.8° |
| C4 | C5 | N6 | 115.4° | 118.9° |
| N9 | C5 | N6 | 108.4° | 107.3° |
| C5 | N9 | C8 | 103.5° | 109.7° |
| C5 | N6 | N7 | 110.4° | 106.3° |
| N6 | N7 | C8 | 102.9° | 107.0° |
| N7 | C8 | N9 | 114.7° | 109.6° |
| N7 | C8 | C12 | 124.3° | 125.2° |
| N9 | C8 | C12 | 121.0° | 125.2° |
| C8 | C12 | C13 | 114.2° | 109.4° |
| C8 | C12 | H36 | 108.3° | 109.5° |
| C8 | C12 | H35 | 108.2° | 109.4° |
| C12 | C13 | C14 | 113.3° | 109.4° |
| C12 | C13 | H37 | 108.5° | 109.5° |
| C12 | C13 | H38 | 108.5° | 109.5° |
| C13 | C12 | H36 | 108.2° | 109.5° |
| C13 | C12 | H35 | 108.3° | 109.5° |
| C13 | C14 | N15 | 124.2° | 125.9° |
| C13 | C14 | N18 | 125.6° | 125.9° |
| C14 | C13 | H37 | 108.5° | 109.4° |
| C14 | C13 | H38 | 108.5° | 109.4° |
| N15 | C14 | N18 | 110.1° | 108.2° |
| C14 | N15 | N16 | 110.7° | 106.5° |
| C14 | N15 | C20 | 129.1° | 126.8° |
| C14 | N18 | C17 | 102.1° | 109.8° |
| N16 | N15 | C20 | 120.2° | 126.7° |
| N15 | N16 | C17 | 100.2° | 106.7° |
| N15 | C20 | H39 | 109.5° | 109.5° |
| N15 | C20 | H40 | 109.5° | 109.5° |
| N15 | C20 | H41 | 109.5° | 109.5° |
| N16 | C17 | N18 | 116.8° | 108.8° |
| N16 | C17 | N19 | 121.5° | 125.6° |
| N18 | C17 | N19 | 121.7° | 125.6° |
| C17 | N19 | C21 | 118.2° | 111.0° |
| C17 | N19 | C24 | 120.8° | 111.0° |
| C21 | N19 | C24 | 111.1° | 104.2° |
| N19 | C21 | C22 | 103.9° | 104.6° |
| N19 | C21 | H43 | 110.8° | 110.4° |
| N19 | C21 | H42 | 110.8° | 110.5° |
| N19 | C24 | C23 | 103.8° | 104.6° |
| N19 | C24 | H47 | 110.9° | 110.4° |
| N19 | C24 | H48 | 110.9° | 110.5° |
| C21 | C22 | C23 | 105.8° | 105.0° |
| C21 | C22 | C25 | 112.6° | 110.3° |
| C22 | C21 | H43 | 110.9° | 110.4° |
| C22 | C21 | H42 | 110.8° | 110.4° |
| C21 | C22 | H44 | 107.6° | 110.3° |
| C23 | C22 | C25 | 116.3° | 110.4° |
| C22 | C23 | C24 | 106.0° | 105.1° |
| C23 | C22 | H44 | 107.6° | 110.3° |
| C22 | C23 | H46 | 110.4° | 110.3° |
| C22 | C23 | H45 | 110.3° | 110.3° |
| C22 | C25 | F26 | 109.9° | 109.4° |
| C22 | C25 | F27 | 115.8° | 109.5° |
| C25 | C22 | H44 | 106.6° | 110.4° |
| C22 | C25 | H49 | 108.7° | 109.5° |
| C24 | C23 | H46 | 110.3° | 110.4° |
| C24 | C23 | H45 | 110.3° | 110.3° |
| C23 | C24 | H47 | 110.9° | 110.4° |
| C23 | C24 | H48 | 110.9° | 110.4° |
| F26 | C25 | F27 | 97.0° | 109.5° |
| F26 | C25 | H49 | 112.5° | 109.5° |
| F27 | C25 | H49 | 112.5° | 109.5° |
| H30 | C10 | H31 | 109.5° | 109.5° |
| H30 | C10 | H29 | 109.5° | 109.5° |
| H31 | C10 | H29 | 109.4° | 109.5° |
| H33 | C11 | H32 | 109.5° | 109.4° |
| H33 | C11 | H34 | 109.5° | 109.4° |
| H32 | C11 | H34 | 109.5° | 109.4° |
| H37 | C13 | H38 | 109.5° | 109.5° |
| H39 | C20 | H40 | 109.5° | 109.5° |
| H39 | C20 | H41 | 109.4° | 109.5° |
| H40 | C20 | H41 | 109.5° | 109.4° |
| H43 | C21 | H42 | 109.5° | 110.3° |
| H46 | C23 | H45 | 109.5° | 110.3° |
| H47 | C24 | H48 | 109.5° | 110.4° |
| H36 | C12 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H28 | 180.0° | 179.9° |
| N1 | C2 | C3 | C11 | 179.7° | 180.0° |
| N1 | C2 | C3 | N6 | 0.4° | 0.1° |
| C2 | N1 | C4 | C10 | 179.7° | 180.0° |
| C2 | N1 | C4 | C5 | 0.2° | 0.0° |
| C4 | N1 | C2 | C3 | 0.9° | 0.0° |
| N1 | C4 | C10 | C5 | 179.5° | 180.0° |
| N1 | C4 | C5 | N9 | 178.4° | 180.0° |
| N1 | C4 | C5 | N6 | 1.7° | 0.0° |
| N1 | C4 | C10 | H30 | 0.0° | 0.0° |
| N1 | C4 | C10 | H31 | 120.0° | 120.0° |
| N1 | C4 | C10 | H29 | 120.0° | 120.0° |
| C4 | N1 | C2 | H28 | 179.1° | 180.0° |
| C2 | C3 | C11 | N6 | 179.3° | 179.9° |
| C2 | C3 | N6 | C5 | 1.2° | 0.1° |
| C2 | C3 | N6 | N7 | 178.9° | 180.0° |
| C2 | C3 | C11 | H33 | 90.4° | 0.0° |
| C2 | C3 | C11 | H32 | 149.6° | 120.0° |
| C2 | C3 | C11 | H34 | 29.6° | 120.0° |
| C11 | C3 | N6 | C5 | 178.1° | 180.0° |
| C11 | C3 | N6 | N7 | 1.8° | 0.1° |
| C3 | C11 | H33 | H32 | 120.0° | 120.1° |
| C3 | C11 | H33 | H34 | 120.0° | 120.0° |
| C3 | C11 | H32 | H34 | 120.0° | 120.0° |
| C11 | C3 | C2 | H28 | 0.3° | 0.1° |
| C3 | N6 | C5 | C4 | 2.2° | 0.0° |
| C3 | N6 | C5 | N9 | 177.9° | 180.0° |
| C3 | N6 | C5 | N7 | 179.9° | 180.0° |
| C3 | N6 | N7 | C8 | 177.1° | 180.0° |
| N6 | C3 | C11 | H33 | 90.3° | 179.9° |
| N6 | C3 | C11 | H32 | 29.7° | 60.1° |
| N6 | C3 | C11 | H34 | 149.6° | 59.9° |
| N6 | C3 | C2 | H28 | 179.6° | 180.0° |
| C10 | C4 | C5 | N9 | 1.1° | 0.0° |
| C10 | C4 | C5 | N6 | 178.9° | 180.0° |
| C4 | C10 | H30 | H31 | 120.0° | 120.0° |
| C4 | C10 | H30 | H29 | 120.0° | 120.0° |
| C4 | C10 | H31 | H29 | 120.0° | 120.0° |
| C4 | C5 | N9 | N6 | 179.9° | 180.0° |
| C4 | C5 | N6 | N7 | 177.9° | 180.0° |
| C4 | C5 | N9 | C8 | 179.6° | 180.0° |
| C5 | C4 | C10 | H30 | 179.5° | 180.0° |
| C5 | C4 | C10 | H31 | 59.5° | 60.0° |
| C5 | C4 | C10 | H29 | 60.5° | 60.0° |
| N9 | C5 | N6 | N7 | 2.0° | 0.0° |
| C5 | N9 | C8 | N7 | 1.6° | 0.1° |
| C5 | N9 | C8 | C12 | 180.0° | 180.0° |
| C5 | N6 | N7 | C8 | 2.8° | 0.0° |
| N6 | C5 | N9 | C8 | 0.3° | 0.0° |
| N6 | N7 | C8 | N9 | 2.7° | 0.0° |
| N6 | N7 | C8 | C12 | 178.9° | 179.9° |
| N7 | C8 | N9 | C12 | 178.4° | 179.9° |
| N7 | C8 | C12 | C13 | 111.7° | 90.1° |
| N7 | C8 | C12 | H36 | 127.6° | 30.0° |
| N7 | C8 | C12 | H35 | 9.0° | 150.0° |
| N9 | C8 | C12 | C13 | 66.5° | 90.1° |
| N9 | C8 | C12 | H36 | 54.2° | 149.9° |
| N9 | C8 | C12 | H35 | 172.8° | 29.9° |
| C8 | C12 | C13 | H36 | 120.7° | 120.0° |
| C8 | C12 | C13 | H35 | 120.7° | 119.9° |
| C8 | C12 | C13 | C14 | 178.5° | 180.0° |
| C8 | C12 | C13 | H37 | 57.9° | 60.1° |
| C8 | C12 | C13 | H38 | 61.0° | 60.0° |
| C8 | C12 | H36 | H35 | 117.8° | 120.0° |
| C12 | C13 | C14 | H37 | 120.6° | 120.0° |
| C12 | C13 | C14 | H38 | 120.5° | 120.0° |
| C12 | C13 | C14 | N15 | 116.7° | 90.0° |
| C12 | C13 | C14 | N18 | 64.1° | 89.6° |
| C12 | C13 | H37 | H38 | 118.2° | 120.1° |
| C13 | C12 | H36 | H35 | 117.8° | 120.0° |
| C13 | C14 | N15 | N18 | 179.3° | 179.7° |
| C13 | C14 | N15 | N16 | 178.1° | 180.0° |
| C13 | C14 | N15 | C20 | 0.6° | 0.1° |
| C13 | C14 | N18 | C17 | 178.8° | 180.0° |
| C14 | C13 | H37 | H38 | 118.2° | 120.0° |
| C14 | C13 | C12 | H36 | 60.8° | 60.0° |
| C14 | C13 | C12 | H35 | 57.8° | 60.0° |
| C14 | N15 | N16 | C20 | 177.8° | 179.9° |
| C14 | N15 | N16 | C17 | 2.0° | 0.2° |
| N15 | C14 | N18 | C17 | 1.9° | 0.4° |
| N15 | C14 | C13 | H37 | 3.9° | 29.9° |
| N15 | C14 | C13 | H38 | 122.8° | 149.9° |
| C14 | N15 | C20 | H39 | 177.4° | 90.0° |
| C14 | N15 | C20 | H40 | 57.4° | 150.0° |
| C14 | N15 | C20 | H41 | 62.7° | 30.0° |
| N18 | C14 | N15 | N16 | 2.6° | 0.3° |
| N18 | C14 | N15 | C20 | 179.9° | 179.6° |
| C14 | N18 | C17 | N16 | 0.6° | 0.3° |
| C14 | N18 | C17 | N19 | 178.6° | 180.0° |
| N18 | C14 | C13 | H37 | 175.3° | 150.5° |
| N18 | C14 | C13 | H38 | 56.4° | 30.5° |
| N15 | N16 | C17 | N18 | 0.9° | 0.0° |
| N15 | N16 | C17 | N19 | 180.0° | 179.8° |
| N16 | N15 | C20 | H39 | 0.0° | 90.0° |
| N16 | N15 | C20 | H40 | 120.0° | 30.0° |
| N16 | N15 | C20 | H41 | 120.0° | 149.9° |
| C20 | N15 | N16 | C17 | 179.8° | 179.8° |
| N15 | C20 | H39 | H40 | 120.0° | 120.0° |
| N15 | C20 | H39 | H41 | 120.0° | 120.1° |
| N15 | C20 | H40 | H41 | 120.0° | 120.0° |
| N16 | C17 | N18 | N19 | 179.1° | 179.7° |
| N16 | C17 | N19 | C21 | 9.8° | 0.3° |
| N16 | C17 | N19 | C24 | 152.3° | 115.7° |
| N18 | C17 | N19 | C21 | 171.1° | 180.0° |
| N18 | C17 | N19 | C24 | 28.6° | 64.6° |
| C17 | N19 | C21 | C24 | 145.9° | 119.6° |
| C17 | N19 | C21 | C22 | 174.7° | 159.0° |
| C17 | N19 | C24 | C23 | 177.1° | 159.1° |
| C17 | N19 | C21 | H43 | 66.2° | 40.2° |
| C17 | N19 | C21 | H42 | 55.5° | 82.1° |
| C17 | N19 | C24 | H47 | 58.0° | 82.2° |
| C17 | N19 | C24 | H48 | 63.9° | 40.2° |
| N19 | C21 | C22 | H43 | 119.1° | 118.8° |
| N19 | C21 | C22 | H42 | 119.1° | 118.9° |
| N19 | C21 | C22 | C23 | 13.1° | 23.8° |
| N19 | C21 | C22 | C25 | 141.2° | 142.7° |
| C21 | N19 | C24 | C23 | 32.2° | 39.5° |
| N19 | C21 | H43 | H42 | 122.6° | 122.4° |
| N19 | C21 | C22 | H44 | 101.7° | 95.0° |
| C21 | N19 | C24 | H47 | 86.9° | 158.3° |
| C21 | N19 | C24 | H48 | 151.3° | 79.4° |
| C24 | N19 | C21 | C22 | 28.7° | 39.5° |
| N19 | C24 | C23 | C22 | 21.7° | 23.9° |
| N19 | C24 | C23 | H47 | 119.1° | 118.8° |
| N19 | C24 | C23 | H48 | 119.1° | 118.9° |
| C24 | N19 | C21 | H43 | 147.9° | 79.3° |
| C24 | N19 | C21 | H42 | 90.4° | 158.3° |
| N19 | C24 | C23 | H46 | 97.8° | 95.1° |
| N19 | C24 | C23 | H45 | 141.1° | 142.7° |
| N19 | C24 | H47 | H48 | 122.6° | 122.4° |
| C21 | C22 | C23 | C25 | 125.9° | 118.9° |
| C21 | C22 | C23 | H44 | 114.8° | 118.9° |
| C21 | C22 | C25 | H44 | 117.7° | 122.2° |
| C21 | C22 | C23 | C24 | 5.2° | 0.0° |
| C21 | C22 | C25 | F26 | 51.7° | 180.0° |
| C21 | C22 | C25 | F27 | 160.3° | 60.0° |
| C22 | C21 | H43 | H42 | 122.6° | 122.3° |
| C21 | C22 | C23 | H46 | 114.2° | 119.0° |
| C21 | C22 | C23 | H45 | 124.7° | 118.9° |
| C21 | C22 | C25 | H49 | 71.9° | 60.0° |
| C23 | C22 | C25 | H44 | 119.9° | 122.2° |
| C22 | C23 | C24 | H46 | 119.5° | 118.9° |
| C22 | C23 | C24 | H45 | 119.5° | 118.9° |
| C23 | C22 | C25 | F26 | 174.1° | 64.4° |
| C23 | C22 | C25 | F27 | 77.3° | 175.6° |
| C23 | C22 | C21 | H43 | 132.2° | 95.0° |
| C23 | C22 | C21 | H42 | 106.0° | 142.7° |
| C22 | C23 | H46 | H45 | 121.6° | 122.1° |
| C22 | C23 | C24 | H47 | 97.4° | 142.7° |
| C22 | C23 | C24 | H48 | 140.8° | 95.0° |
| C23 | C22 | C25 | H49 | 50.5° | 55.6° |
| C25 | C22 | C23 | C24 | 120.7° | 118.8° |
| C22 | C25 | F26 | F27 | 120.7° | 120.0° |
| C22 | C25 | F26 | H49 | 121.3° | 120.0° |
| C22 | C25 | F27 | H49 | 125.9° | 120.0° |
| C25 | C22 | C21 | H43 | 99.7° | 23.9° |
| C25 | C22 | C21 | H42 | 22.1° | 98.4° |
| C25 | C22 | C23 | H46 | 119.9° | 122.2° |
| C25 | C22 | C23 | H45 | 1.2° | 0.1° |
| C24 | C23 | C22 | H44 | 120.0° | 118.9° |
| C24 | C23 | H46 | H45 | 121.6° | 122.2° |
| C23 | C24 | H47 | H48 | 122.6° | 122.4° |
| F26 | C25 | F27 | H49 | 118.0° | 120.0° |
| F26 | C25 | C22 | H44 | 66.0° | 57.8° |
| F27 | C25 | C22 | H44 | 42.6° | 62.1° |
| H30 | C10 | H31 | H29 | 120.0° | 120.1° |
| H33 | C11 | H32 | H34 | 120.0° | 119.9° |
| H37 | C13 | C12 | H36 | 178.6° | 59.9° |
| H37 | C13 | C12 | H35 | 62.8° | 180.0° |
| H38 | C13 | C12 | H36 | 59.7° | 180.0° |
| H38 | C13 | C12 | H35 | 178.3° | 59.9° |
| H39 | C20 | H40 | H41 | 120.0° | 119.9° |
| H43 | C21 | C22 | H44 | 17.4° | 146.2° |
| H42 | C21 | C22 | H44 | 139.2° | 23.9° |
| H44 | C22 | C23 | H46 | 0.5° | 0.1° |
| H44 | C22 | C23 | H45 | 120.5° | 122.2° |
| H44 | C22 | C25 | H49 | 170.4° | 177.8° |
| H46 | C23 | C24 | H47 | 143.1° | 23.7° |
| H46 | C23 | C24 | H48 | 21.3° | 146.0° |
| H45 | C23 | C24 | H47 | 22.1° | 98.5° |
| H45 | C23 | C24 | H48 | 99.8° | 23.9° |
