JN6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N5 | doub | 1.33Å | 1.32Å | Aromatic |
| C1 | N4 | sing | 1.34Å | 1.33Å | Aromatic |
| C1 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.47Å | 1.45Å | |
| C2 | N10 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C16 | sing | 1.48Å | 1.47Å | |
| C3 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.31Å | Aromatic |
| N5 | C8 | sing | 1.35Å | 1.33Å | Aromatic |
| C6 | N14 | sing | 1.35Å | 1.36Å | |
| C6 | O18 | doub | 1.22Å | 1.20Å | |
| N7 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C19 | sing | 1.48Å | 1.45Å | |
| C9 | N14 | sing | 1.39Å | 1.39Å | |
| C9 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.41Å | Aromatic |
| N10 | C22 | sing | 1.46Å | 1.47Å | |
| N11 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | N21 | sing | 1.35Å | 1.36Å | |
| C16 | O20 | doub | 1.22Å | 1.23Å | |
| C19 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N21 | C26 | sing | 1.47Å | 1.49Å | |
| O23 | C27 | sing | 1.43Å | 1.44Å | |
| C24 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C28 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å | |
| N21 | H13 | sing | 0.97Å | 1.00Å | |
| O23 | H14 | sing | 0.97Å | 0.95Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C1 | N4 | 129.1° | 131.6° |
| N5 | C1 | N7 | 109.3° | 108.1° |
| C1 | N5 | C8 | 108.5° | 109.2° |
| N4 | C1 | N7 | 121.6° | 120.3° |
| C1 | N4 | C9 | 122.2° | 120.9° |
| C1 | N7 | C17 | 118.2° | 120.2° |
| C1 | N7 | C12 | 106.6° | 107.4° |
| C3 | C2 | C6 | 129.7° | 126.5° |
| C3 | C2 | N10 | 108.7° | 107.0° |
| C2 | C3 | C16 | 126.5° | 126.4° |
| C2 | C3 | C13 | 106.5° | 107.2° |
| C6 | C2 | N10 | 121.5° | 126.5° |
| C2 | C6 | N14 | 123.1° | 120.0° |
| C2 | C6 | O18 | 114.9° | 120.0° |
| C2 | N10 | N11 | 107.0° | 108.1° |
| C2 | N10 | C22 | 124.0° | 125.9° |
| C16 | C3 | C13 | 126.5° | 126.4° |
| C3 | C16 | N21 | 120.8° | 120.0° |
| C3 | C16 | O20 | 117.0° | 120.0° |
| C3 | C13 | N11 | 107.9° | 108.5° |
| C3 | C13 | H1 | 126.0° | 125.8° |
| N4 | C9 | N14 | 116.2° | 119.9° |
| N4 | C9 | C15 | 119.2° | 120.2° |
| N5 | C8 | C12 | 110.2° | 108.3° |
| N5 | C8 | C19 | 119.7° | 125.9° |
| N14 | C6 | O18 | 121.9° | 120.0° |
| C6 | N14 | C9 | 120.9° | 120.0° |
| C6 | N14 | H12 | 119.5° | 120.0° |
| C17 | N7 | C12 | 135.2° | 132.4° |
| N7 | C17 | C15 | 119.9° | 119.2° |
| N7 | C17 | H3 | 120.1° | 120.4° |
| N7 | C12 | C8 | 105.4° | 107.0° |
| N7 | C12 | H11 | 127.3° | 126.5° |
| C12 | C8 | C19 | 129.9° | 125.8° |
| C8 | C12 | H11 | 127.3° | 126.5° |
| C8 | C19 | C25 | 117.6° | 120.1° |
| C8 | C19 | C24 | 121.2° | 120.2° |
| N14 | C9 | C15 | 124.6° | 119.9° |
| C9 | N14 | H12 | 119.5° | 120.0° |
| C9 | C15 | C17 | 119.0° | 119.3° |
| C9 | C15 | H2 | 120.5° | 120.3° |
| N11 | N10 | C22 | 129.0° | 125.9° |
| N10 | N11 | C13 | 109.8° | 109.2° |
| N10 | C22 | H4 | 109.5° | 109.5° |
| N10 | C22 | H5 | 109.4° | 109.4° |
| N10 | C22 | H6 | 109.4° | 109.4° |
| N11 | C13 | H1 | 126.0° | 125.7° |
| C17 | C15 | H2 | 120.5° | 120.4° |
| C15 | C17 | H3 | 120.0° | 120.3° |
| N21 | C16 | O20 | 121.7° | 120.0° |
| C16 | N21 | C26 | 124.5° | 120.0° |
| C16 | N21 | H13 | 117.8° | 120.0° |
| C25 | C19 | C24 | 120.8° | 119.7° |
| C19 | C25 | C28 | 120.2° | 119.9° |
| C19 | C25 | H15 | 119.9° | 120.0° |
| C19 | C24 | C29 | 117.9° | 119.9° |
| C19 | C24 | H7 | 121.0° | 120.0° |
| N21 | C26 | C27 | 109.7° | 109.5° |
| N21 | C26 | H8 | 109.4° | 109.5° |
| N21 | C26 | H9 | 109.4° | 109.4° |
| C26 | N21 | H13 | 117.8° | 120.0° |
| O23 | C27 | C26 | 115.1° | 109.4° |
| C27 | O23 | H14 | 109.5° | 114.0° |
| O23 | C27 | H16 | 108.0° | 109.5° |
| O23 | C27 | H17 | 108.0° | 109.5° |
| C24 | C29 | C30 | 121.4° | 120.1° |
| C29 | C24 | H7 | 121.0° | 120.1° |
| C24 | C29 | H18 | 119.3° | 120.0° |
| C25 | C28 | C30 | 119.0° | 120.1° |
| C25 | C28 | H10 | 120.5° | 119.9° |
| C28 | C25 | H15 | 119.9° | 120.1° |
| C27 | C26 | H8 | 109.4° | 109.5° |
| C27 | C26 | H9 | 109.4° | 109.5° |
| C26 | C27 | H16 | 108.1° | 109.5° |
| C26 | C27 | H17 | 108.0° | 109.5° |
| C28 | C30 | C29 | 120.5° | 120.3° |
| C30 | C28 | H10 | 120.5° | 120.0° |
| C28 | C30 | H19 | 119.8° | 119.8° |
| C30 | C29 | H18 | 119.3° | 120.0° |
| C29 | C30 | H19 | 119.7° | 119.9° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H4 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C1 | N4 | N7 | 178.8° | 179.8° |
| N5 | C1 | N4 | C9 | 179.9° | 180.0° |
| N5 | C1 | N7 | C17 | 179.5° | 180.0° |
| N5 | C1 | N7 | C12 | 0.3° | 0.3° |
| C1 | N5 | C8 | C12 | 1.6° | 0.0° |
| C1 | N5 | C8 | C19 | 176.3° | 179.7° |
| N4 | C1 | N5 | C8 | 179.7° | 180.0° |
| N4 | C1 | N7 | C17 | 0.5° | 0.2° |
| N4 | C1 | N7 | C12 | 178.7° | 179.8° |
| C1 | N4 | C9 | N14 | 179.4° | 179.9° |
| C1 | N4 | C9 | C15 | 1.0° | 0.0° |
| N7 | C1 | N4 | C9 | 1.1° | 0.2° |
| N7 | C1 | N5 | C8 | 0.8° | 0.2° |
| C1 | N7 | C17 | C12 | 179.0° | 179.5° |
| C1 | N7 | C12 | C8 | 1.2° | 0.4° |
| C1 | N7 | C17 | C15 | 0.2° | 0.1° |
| C1 | N7 | C17 | H3 | 179.8° | 179.8° |
| C1 | N7 | C12 | H11 | 178.8° | 179.6° |
| C3 | C2 | C6 | N10 | 175.1° | 179.8° |
| C2 | C3 | C16 | C13 | 170.1° | 180.0° |
| C3 | C2 | C6 | N14 | 11.2° | 100.2° |
| C3 | C2 | C6 | O18 | 164.9° | 80.1° |
| C3 | C2 | N10 | N11 | 2.0° | 0.0° |
| C3 | C2 | N10 | C22 | 177.6° | 180.0° |
| C2 | C3 | C13 | N11 | 3.0° | 0.2° |
| C2 | C3 | C16 | N21 | 174.0° | 180.0° |
| C2 | C3 | C16 | O20 | 14.4° | 0.1° |
| C2 | C3 | C13 | H1 | 177.0° | 180.0° |
| C6 | C2 | C3 | C16 | 9.6° | 0.0° |
| C6 | C2 | C3 | C13 | 178.7° | 180.0° |
| C2 | C6 | N14 | O18 | 175.8° | 179.7° |
| C2 | C6 | N14 | C9 | 179.9° | 174.7° |
| C6 | C2 | N10 | N11 | 178.1° | 179.8° |
| C6 | C2 | N10 | C22 | 1.6° | 0.1° |
| C2 | C6 | N14 | H12 | 0.1° | 5.4° |
| N10 | C2 | C3 | C16 | 174.8° | 179.9° |
| N10 | C2 | C3 | C13 | 3.1° | 0.1° |
| N10 | C2 | C6 | N14 | 173.7° | 79.7° |
| N10 | C2 | C6 | O18 | 10.2° | 100.0° |
| C2 | N10 | N11 | C22 | 179.6° | 179.9° |
| C2 | N10 | N11 | C13 | 0.1° | 0.2° |
| C2 | N10 | C22 | H4 | 179.6° | 94.9° |
| C2 | N10 | C22 | H5 | 59.6° | 145.1° |
| C2 | N10 | C22 | H6 | 60.4° | 25.1° |
| C16 | C3 | C13 | N11 | 174.7° | 179.8° |
| C3 | C16 | N21 | O20 | 171.2° | 179.9° |
| C3 | C16 | N21 | C26 | 175.7° | 180.0° |
| C16 | C3 | C13 | H1 | 5.3° | 0.0° |
| C3 | C16 | N21 | H13 | 4.2° | 0.0° |
| C3 | C13 | N11 | N10 | 1.8° | 0.3° |
| C3 | C13 | N11 | H1 | 180.0° | 179.8° |
| C13 | C3 | C16 | N21 | 15.9° | 0.0° |
| C13 | C3 | C16 | O20 | 155.7° | 179.9° |
| N4 | C9 | N14 | C6 | 145.6° | 0.1° |
| N4 | C9 | N14 | C15 | 179.6° | 179.9° |
| N4 | C9 | C15 | C17 | 0.3° | 0.3° |
| N4 | C9 | C15 | H2 | 179.7° | 180.0° |
| N4 | C9 | N14 | H12 | 34.4° | 180.0° |
| N5 | C8 | C12 | N7 | 1.7° | 0.2° |
| N5 | C8 | C12 | C19 | 173.9° | 179.7° |
| N5 | C8 | C19 | C25 | 4.1° | 0.4° |
| N5 | C8 | C19 | C24 | 176.8° | 179.7° |
| N5 | C8 | C12 | H11 | 178.3° | 179.7° |
| C6 | N14 | C9 | H12 | 180.0° | 179.9° |
| C6 | N14 | C9 | C15 | 34.0° | 180.0° |
| O18 | C6 | N14 | C9 | 4.1° | 5.0° |
| O18 | C6 | N14 | H12 | 175.9° | 174.9° |
| C17 | N7 | C12 | C8 | 179.8° | 179.9° |
| N7 | C17 | C15 | C9 | 0.3° | 0.3° |
| N7 | C17 | C15 | H3 | 180.0° | 179.9° |
| N7 | C17 | C15 | H2 | 179.8° | 180.0° |
| C17 | N7 | C12 | H11 | 0.2° | 0.1° |
| N7 | C12 | C8 | H11 | 180.0° | 180.0° |
| N7 | C12 | C8 | C19 | 175.7° | 179.9° |
| C12 | N7 | C17 | C15 | 179.1° | 179.4° |
| C12 | N7 | C17 | H3 | 0.9° | 0.7° |
| C12 | C8 | C19 | C25 | 169.4° | 180.0° |
| C12 | C8 | C19 | C24 | 3.3° | 0.0° |
| C8 | C19 | C25 | C24 | 172.7° | 180.0° |
| C8 | C19 | C24 | C29 | 177.0° | 180.0° |
| C8 | C19 | C25 | C28 | 176.6° | 180.0° |
| C8 | C19 | C24 | H7 | 3.0° | 0.3° |
| C19 | C8 | C12 | H11 | 4.4° | 0.0° |
| C8 | C19 | C25 | H15 | 3.4° | 0.0° |
| N14 | C9 | C15 | C17 | 179.9° | 179.8° |
| N14 | C9 | C15 | H2 | 0.1° | 0.1° |
| C9 | C15 | C17 | H2 | 180.0° | 179.7° |
| C9 | C15 | C17 | H3 | 179.7° | 179.6° |
| C15 | C9 | N14 | H12 | 146.0° | 0.1° |
| N10 | N11 | C13 | H1 | 178.2° | 179.9° |
| N11 | N10 | C22 | H4 | 0.0° | 85.0° |
| N11 | N10 | C22 | H5 | 120.0° | 35.0° |
| N11 | N10 | C22 | H6 | 120.0° | 155.0° |
| C22 | N10 | N11 | C13 | 179.5° | 179.9° |
| N10 | C22 | H4 | H5 | 120.0° | 120.0° |
| N10 | C22 | H4 | H6 | 120.0° | 120.0° |
| N10 | C22 | H5 | H6 | 120.0° | 119.9° |
| C16 | N21 | C26 | H13 | 180.0° | 180.0° |
| C16 | N21 | C26 | C27 | 145.1° | 180.0° |
| C16 | N21 | C26 | H8 | 25.0° | 60.0° |
| C16 | N21 | C26 | H9 | 94.9° | 60.0° |
| O20 | C16 | N21 | C26 | 4.5° | 0.0° |
| O20 | C16 | N21 | H13 | 175.5° | 180.0° |
| C25 | C19 | C24 | C29 | 4.5° | 0.0° |
| C19 | C25 | C28 | H15 | 180.0° | 180.0° |
| C19 | C25 | C28 | C30 | 1.4° | 0.3° |
| C25 | C19 | C24 | H7 | 175.5° | 179.7° |
| C19 | C25 | C28 | H10 | 178.6° | 179.7° |
| C19 | C24 | C29 | H7 | 180.0° | 179.7° |
| C24 | C19 | C25 | C28 | 3.9° | 0.0° |
| C19 | C24 | C29 | C30 | 2.8° | 0.2° |
| C24 | C19 | C25 | H15 | 176.1° | 180.0° |
| C19 | C24 | C29 | H18 | 177.1° | 179.7° |
| N21 | C26 | C27 | O23 | 166.3° | 65.0° |
| N21 | C26 | C27 | H8 | 120.0° | 120.1° |
| N21 | C26 | C27 | H9 | 120.0° | 119.9° |
| N21 | C26 | H8 | H9 | 119.9° | 120.0° |
| N21 | C26 | C27 | H16 | 72.8° | 175.0° |
| N21 | C26 | C27 | H17 | 45.5° | 55.0° |
| O23 | C27 | C26 | H16 | 120.8° | 120.0° |
| O23 | C27 | C26 | H17 | 120.8° | 120.0° |
| O23 | C27 | C26 | H8 | 73.6° | 55.0° |
| O23 | C27 | C26 | H9 | 46.3° | 175.0° |
| O23 | C27 | H16 | H17 | 117.4° | 120.0° |
| C24 | C29 | C30 | C28 | 0.4° | 0.5° |
| C24 | C29 | C30 | H18 | 180.0° | 179.9° |
| C24 | C29 | C30 | H19 | 179.6° | 180.0° |
| C25 | C28 | C30 | H10 | 180.0° | 179.4° |
| C25 | C28 | C30 | C29 | 0.3° | 0.5° |
| C25 | C28 | C30 | H19 | 179.7° | 180.0° |
| C27 | C26 | H8 | H9 | 119.9° | 120.0° |
| C27 | C26 | N21 | H13 | 34.9° | 0.0° |
| C26 | C27 | O23 | H14 | 180.0° | 180.0° |
| C26 | C27 | H16 | H17 | 117.4° | 120.0° |
| C28 | C30 | C29 | H19 | 180.0° | 179.5° |
| C30 | C28 | C25 | H15 | 178.7° | 179.7° |
| C28 | C30 | C29 | H18 | 179.6° | 179.4° |
| C30 | C29 | C24 | H7 | 177.2° | 180.0° |
| C29 | C30 | C28 | H10 | 179.7° | 180.0° |
| H2 | C15 | C17 | H3 | 0.2° | 0.1° |
| H4 | C22 | H5 | H6 | 120.1° | 120.0° |
| H7 | C24 | C29 | H18 | 2.8° | 0.0° |
| H8 | C26 | N21 | H13 | 154.9° | 120.0° |
| H8 | C26 | C27 | H16 | 47.2° | 65.0° |
| H8 | C26 | C27 | H17 | 165.5° | 175.0° |
| H9 | C26 | N21 | H13 | 85.2° | 120.0° |
| H9 | C26 | C27 | H16 | 167.1° | 55.0° |
| H9 | C26 | C27 | H17 | 74.5° | 65.0° |
| H10 | C28 | C25 | H15 | 1.3° | 0.3° |
| H10 | C28 | C30 | H19 | 0.3° | 0.6° |
| H14 | O23 | C27 | H16 | 59.2° | 60.0° |
| H14 | O23 | C27 | H17 | 59.2° | 60.0° |
| H18 | C29 | C30 | H19 | 0.4° | 0.1° |
