JAK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | N10 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.30Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.31Å | 1.32Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | N19 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C17 | sing | 1.46Å | 1.47Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N10 | sing | 1.37Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N14 | C13 | sing | 1.47Å | 1.47Å | |
| N14 | HN14 | sing | 1.01Å | 1.00Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C11 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N19 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| N19 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | N10 | 125.2° | 125.0° |
| C1 | C2 | N3 | 124.4° | 125.0° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| N10 | C2 | N3 | 110.4° | 110.0° |
| C2 | N10 | C9 | 106.9° | 107.3° |
| C2 | N10 | C11 | 122.6° | 126.3° |
| C2 | N3 | C4 | 110.1° | 109.6° |
| N3 | C4 | C9 | 107.1° | 106.8° |
| N3 | C4 | C5 | 132.7° | 134.3° |
| C9 | C4 | C5 | 120.2° | 118.9° |
| C4 | C9 | C8 | 117.1° | 118.3° |
| C4 | C9 | N10 | 105.7° | 106.3° |
| C4 | C5 | N6 | 120.4° | 121.1° |
| C4 | C5 | H5 | 119.8° | 119.5° |
| N6 | C5 | H5 | 119.8° | 119.4° |
| C5 | N6 | C7 | 122.3° | 122.4° |
| N6 | C7 | C8 | 120.7° | 120.2° |
| N6 | C7 | N19 | 132.1° | 132.8° |
| C8 | C7 | N19 | 107.3° | 107.0° |
| C7 | C8 | C17 | 105.7° | 106.3° |
| C7 | C8 | C9 | 119.3° | 119.1° |
| C7 | N19 | C18 | 110.3° | 110.0° |
| C7 | N19 | H171 | 124.8° | 125.0° |
| C17 | C8 | C9 | 135.0° | 134.6° |
| C8 | C17 | C18 | 107.4° | 106.9° |
| C8 | C17 | H17 | 126.3° | 126.5° |
| C8 | C9 | N10 | 137.3° | 135.5° |
| C9 | N10 | C11 | 130.6° | 126.4° |
| N10 | C11 | C12 | 109.9° | 109.5° |
| N10 | C11 | H11 | 108.4° | 109.6° |
| N10 | C11 | C16 | 114.0° | 109.5° |
| C12 | C11 | H11 | 107.6° | 109.5° |
| C11 | C12 | C13 | 109.8° | 109.3° |
| C11 | C12 | H12 | 109.4° | 109.5° |
| C11 | C12 | H12A | 109.4° | 109.5° |
| C12 | C11 | C16 | 109.1° | 109.2° |
| H11 | C11 | C16 | 107.6° | 109.6° |
| C13 | C12 | H12 | 109.4° | 109.5° |
| C13 | C12 | H12A | 109.4° | 109.5° |
| C12 | C13 | H13 | 109.3° | 109.5° |
| C12 | C13 | H13A | 109.3° | 109.5° |
| C12 | C13 | N14 | 110.0° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | N14 | 109.3° | 109.4° |
| H13A | C13 | N14 | 109.3° | 109.5° |
| C13 | N14 | HN14 | 109.3° | 111.0° |
| C13 | N14 | C15 | 110.1° | 111.2° |
| HN14 | N14 | C15 | 109.3° | 111.0° |
| N14 | C15 | H15 | 109.6° | 109.4° |
| N14 | C15 | H15A | 109.6° | 109.5° |
| N14 | C15 | C16 | 108.9° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | C16 | 109.6° | 109.5° |
| H15A | C15 | C16 | 109.6° | 109.5° |
| C11 | C16 | C15 | 107.0° | 109.3° |
| C11 | C16 | H16 | 110.1° | 109.5° |
| C11 | C16 | H16A | 110.1° | 109.5° |
| C15 | C16 | H16 | 110.1° | 109.5° |
| C15 | C16 | H16A | 110.1° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| C18 | C17 | H17 | 126.3° | 126.6° |
| C17 | C18 | H18 | 125.3° | 125.1° |
| C17 | C18 | N19 | 109.4° | 109.8° |
| H18 | C18 | N19 | 125.3° | 125.1° |
| C18 | N19 | H171 | 124.8° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | N10 | N3 | 179.2° | 179.8° |
| C1 | C2 | N3 | C4 | 179.8° | 180.0° |
| C1 | C2 | N10 | C9 | 179.7° | 179.8° |
| C1 | C2 | N10 | C11 | 0.5° | 0.1° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | C2 | N10 | 179.1° | 84.7° |
| H1 | C1 | C2 | N3 | 0.0° | 95.0° |
| H1A | C1 | C2 | N10 | 59.1° | 155.3° |
| H1A | C1 | C2 | N3 | 120.0° | 25.0° |
| H1B | C1 | C2 | N10 | 60.9° | 35.2° |
| H1B | C1 | C2 | N3 | 120.0° | 145.0° |
| N10 | C2 | N3 | C4 | 0.6° | 0.2° |
| C2 | N10 | C9 | C4 | 0.3° | 0.4° |
| C2 | N10 | C9 | C8 | 179.7° | 180.0° |
| C2 | N10 | C9 | C11 | 179.1° | 179.9° |
| C2 | N10 | C11 | C12 | 114.7° | 119.9° |
| C2 | N10 | C11 | H11 | 2.7° | 0.3° |
| C2 | N10 | C11 | C16 | 122.5° | 120.5° |
| C2 | N3 | C4 | C9 | 0.4° | 0.1° |
| C2 | N3 | C4 | C5 | 179.6° | 180.0° |
| N3 | C2 | N10 | C9 | 0.5° | 0.4° |
| N3 | C2 | N10 | C11 | 178.7° | 179.7° |
| N3 | C4 | C9 | C5 | 180.0° | 180.0° |
| N3 | C4 | C5 | N6 | 179.9° | 179.9° |
| N3 | C4 | C5 | H5 | 0.1° | 0.0° |
| N3 | C4 | C9 | C8 | 179.9° | 180.0° |
| N3 | C4 | C9 | N10 | 0.0° | 0.3° |
| C9 | C4 | C5 | N6 | 0.1° | 0.1° |
| C9 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C9 | C8 | C7 | 0.3° | 0.1° |
| C4 | C9 | C8 | C17 | 179.7° | 180.0° |
| C4 | C9 | C8 | N10 | 180.0° | 179.6° |
| C4 | C9 | N10 | C11 | 178.8° | 179.7° |
| C4 | C5 | N6 | H5 | 180.0° | 179.9° |
| C4 | C5 | N6 | C7 | 0.5° | 0.1° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| C5 | C4 | C9 | N10 | 180.0° | 179.7° |
| C5 | N6 | C7 | C8 | 0.7° | 0.0° |
| C5 | N6 | C7 | N19 | 179.8° | 180.0° |
| H5 | C5 | N6 | C7 | 179.5° | 180.0° |
| N6 | C7 | C8 | N19 | 179.3° | 180.0° |
| N6 | C7 | C8 | C17 | 179.8° | 180.0° |
| N6 | C7 | C8 | C9 | 0.6° | 0.1° |
| N6 | C7 | N19 | C18 | 179.5° | 180.0° |
| N6 | C7 | N19 | H171 | 0.5° | 0.0° |
| C7 | C8 | C17 | C9 | 179.5° | 179.9° |
| C7 | C8 | C9 | N10 | 179.8° | 179.7° |
| C7 | C8 | C17 | C18 | 0.6° | 0.0° |
| C7 | C8 | C17 | H17 | 179.4° | 180.0° |
| C8 | C7 | N19 | C18 | 0.3° | 0.0° |
| C8 | C7 | N19 | H171 | 179.7° | 180.0° |
| N19 | C7 | C8 | C17 | 0.5° | 0.0° |
| N19 | C7 | C8 | C9 | 179.9° | 179.9° |
| C7 | N19 | C18 | C17 | 0.1° | 0.0° |
| C7 | N19 | C18 | H18 | 179.9° | 180.0° |
| C7 | N19 | C18 | H171 | 180.0° | 180.0° |
| C17 | C8 | C9 | N10 | 0.3° | 0.5° |
| C8 | C17 | C18 | H17 | 180.0° | 179.9° |
| C8 | C17 | C18 | H18 | 179.6° | 179.9° |
| C8 | C17 | C18 | N19 | 0.4° | 0.0° |
| C8 | C9 | N10 | C11 | 1.1° | 0.1° |
| C9 | C8 | C17 | C18 | 179.9° | 179.9° |
| C9 | C8 | C17 | H17 | 0.1° | 0.1° |
| C9 | N10 | C11 | C12 | 64.3° | 60.0° |
| C9 | N10 | C11 | H11 | 178.3° | 179.9° |
| C9 | N10 | C11 | C16 | 58.5° | 59.7° |
| N10 | C11 | C12 | H11 | 117.8° | 120.1° |
| N10 | C11 | C12 | C16 | 125.7° | 119.9° |
| N10 | C11 | H11 | C16 | 123.7° | 120.2° |
| N10 | C11 | C12 | C13 | 177.3° | 177.5° |
| N10 | C11 | C12 | H12 | 57.3° | 62.5° |
| N10 | C11 | C12 | H12A | 62.7° | 57.6° |
| N10 | C11 | C16 | C15 | 176.7° | 177.5° |
| N10 | C11 | C16 | H16 | 63.6° | 57.6° |
| N10 | C11 | C16 | H16A | 57.1° | 62.5° |
| C12 | C11 | H11 | C16 | 117.5° | 119.7° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.1° | 119.9° |
| C11 | C12 | H12 | H12A | 119.9° | 120.1° |
| C11 | C12 | C13 | H13 | 63.4° | 60.8° |
| C11 | C12 | C13 | H13A | 176.8° | 179.2° |
| C11 | C12 | C13 | N14 | 56.7° | 59.2° |
| C12 | C11 | C16 | C15 | 60.0° | 57.6° |
| C12 | C11 | C16 | H16 | 59.7° | 62.3° |
| C12 | C11 | C16 | H16A | 179.6° | 177.6° |
| H11 | C11 | C12 | C13 | 59.5° | 62.3° |
| H11 | C11 | C12 | H12 | 60.5° | 57.6° |
| H11 | C11 | C12 | H12A | 179.5° | 177.8° |
| H11 | C11 | C16 | C15 | 56.5° | 62.3° |
| H11 | C11 | C16 | H16 | 176.2° | 177.8° |
| H11 | C11 | C16 | H16A | 63.1° | 57.7° |
| C13 | C12 | H12 | H12A | 119.8° | 120.1° |
| C12 | C13 | H13 | H13A | 119.7° | 120.0° |
| C12 | C13 | H13 | N14 | 120.5° | 120.0° |
| C12 | C13 | H13A | N14 | 120.5° | 120.1° |
| C12 | C13 | N14 | HN14 | 179.0° | 174.2° |
| C12 | C13 | N14 | C15 | 61.0° | 61.7° |
| C13 | C12 | C11 | C16 | 57.0° | 57.6° |
| H12 | C12 | C13 | H13 | 56.6° | 59.2° |
| H12 | C12 | C13 | H13A | 63.2° | 60.8° |
| H12 | C12 | C13 | N14 | 176.7° | 179.1° |
| H12 | C12 | C11 | C16 | 177.1° | 177.6° |
| H12A | C12 | C13 | H13 | 176.5° | 179.3° |
| H12A | C12 | C13 | H13A | 56.7° | 59.3° |
| H12A | C12 | C13 | N14 | 63.4° | 60.8° |
| H12A | C12 | C11 | C16 | 63.0° | 62.3° |
| H13 | C13 | H13A | N14 | 119.7° | 119.9° |
| H13 | C13 | N14 | HN14 | 61.0° | 65.8° |
| H13 | C13 | N14 | C15 | 59.1° | 58.3° |
| H13A | C13 | N14 | HN14 | 58.9° | 54.1° |
| H13A | C13 | N14 | C15 | 179.0° | 178.2° |
| C13 | N14 | HN14 | C15 | 120.6° | 124.2° |
| C13 | N14 | C15 | H15 | 54.8° | 58.3° |
| C13 | N14 | C15 | H15A | 175.0° | 178.2° |
| C13 | N14 | C15 | C16 | 65.1° | 61.7° |
| HN14 | N14 | C15 | H15 | 65.3° | 65.8° |
| HN14 | N14 | C15 | H15A | 54.9° | 54.2° |
| HN14 | N14 | C15 | C16 | 174.8° | 174.2° |
| N14 | C15 | H15 | H15A | 120.2° | 120.0° |
| N14 | C15 | H15 | C16 | 119.5° | 120.0° |
| N14 | C15 | H15A | C16 | 119.5° | 120.1° |
| N14 | C15 | C16 | C11 | 64.0° | 59.1° |
| N14 | C15 | C16 | H16 | 55.7° | 60.8° |
| N14 | C15 | C16 | H16A | 176.4° | 179.1° |
| H15 | C15 | H15A | C16 | 120.3° | 120.0° |
| H15 | C15 | C16 | C11 | 55.9° | 60.8° |
| H15 | C15 | C16 | H16 | 175.6° | 179.2° |
| H15 | C15 | C16 | H16A | 63.7° | 59.1° |
| H15A | C15 | C16 | C11 | 176.1° | 179.2° |
| H15A | C15 | C16 | H16 | 64.3° | 59.2° |
| H15A | C15 | C16 | H16A | 56.5° | 60.8° |
| C11 | C16 | C15 | H16 | 119.6° | 119.9° |
| C11 | C16 | C15 | H16A | 119.6° | 120.0° |
| C11 | C16 | H16 | H16A | 121.1° | 120.1° |
| C15 | C16 | H16 | H16A | 121.1° | 120.1° |
| C17 | C18 | H18 | N19 | 180.0° | 179.9° |
| C17 | C18 | N19 | H171 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| H17 | C17 | C18 | N19 | 179.6° | 180.0° |
| H18 | C18 | N19 | H171 | 0.0° | 0.0° |
