N6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.43Å | |
| O1 | C1 | sing | 1.34Å | 1.39Å | Aromatic |
| O1 | N6 | sing | 1.21Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| N6 | C3 | doub | 1.31Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.45Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.38Å | |
| N | C4 | sing | 1.35Å | 1.46Å | |
| O | C4 | doub | 1.22Å | 1.26Å | |
| C4 | N1 | sing | 1.35Å | 1.41Å | |
| N1 | C5 | sing | 1.41Å | 1.39Å | |
| C15 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C15 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| N3 | C7 | sing | 1.47Å | 1.51Å | |
| N3 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| N5 | C8 | sing | 1.34Å | 1.41Å | Aromatic |
| N5 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.43Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.35Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| N4 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O1 | 116.7° | 126.6° |
| C | C1 | C2 | 132.1° | 126.7° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | O1 | N6 | 108.3° | 111.7° |
| O1 | C1 | C2 | 111.2° | 106.6° |
| O1 | N6 | C3 | 107.8° | 111.5° |
| C1 | C2 | C3 | 102.8° | 104.0° |
| C1 | C2 | H14 | 128.6° | 128.0° |
| N6 | C3 | C2 | 109.9° | 106.2° |
| N6 | C3 | N | 122.5° | 126.9° |
| C2 | C3 | N | 127.7° | 126.9° |
| C3 | C2 | H14 | 128.6° | 128.0° |
| C3 | N | C4 | 121.4° | 120.0° |
| C3 | N | H8 | 119.3° | 120.0° |
| N | C4 | O | 121.9° | 120.0° |
| N | C4 | N1 | 111.5° | 120.0° |
| C4 | N | H8 | 119.3° | 120.1° |
| O | C4 | N1 | 126.6° | 120.0° |
| C4 | N1 | C5 | 125.0° | 120.0° |
| C4 | N1 | H1 | 117.5° | 120.0° |
| N1 | C5 | C15 | 124.0° | 126.0° |
| N1 | C5 | C6 | 129.4° | 126.1° |
| C5 | N1 | H1 | 117.5° | 120.0° |
| C5 | C15 | N3 | 105.8° | 107.5° |
| C15 | C5 | C6 | 106.6° | 107.9° |
| C5 | C15 | H7 | 127.1° | 126.3° |
| C15 | N3 | C7 | 122.1° | 126.0° |
| C15 | N3 | N2 | 112.2° | 107.9° |
| N3 | C15 | H7 | 127.1° | 126.2° |
| C5 | C6 | N2 | 109.7° | 108.3° |
| C5 | C6 | H2 | 125.2° | 125.8° |
| C7 | N3 | N2 | 123.9° | 126.1° |
| N3 | C7 | C8 | 96.6° | 109.5° |
| N3 | C7 | H3 | 112.6° | 109.4° |
| N3 | C7 | H4 | 112.6° | 109.4° |
| N3 | N2 | C6 | 105.6° | 108.4° |
| N2 | C6 | H2 | 125.2° | 125.8° |
| C7 | C8 | N5 | 117.9° | 125.7° |
| C7 | C8 | C9 | 128.0° | 125.7° |
| C8 | C7 | H3 | 112.6° | 109.5° |
| C8 | C7 | H4 | 112.6° | 109.5° |
| C8 | N5 | C14 | 105.6° | 109.1° |
| N5 | C8 | C9 | 112.6° | 108.6° |
| N5 | C14 | C13 | 129.1° | 132.3° |
| N5 | C14 | N4 | 110.6° | 108.1° |
| C8 | C9 | N4 | 103.4° | 107.2° |
| C8 | C9 | H15 | 128.3° | 126.4° |
| C13 | C14 | N4 | 120.2° | 119.6° |
| C14 | C13 | C12 | 118.1° | 119.3° |
| C14 | C13 | H6 | 121.0° | 120.3° |
| C14 | N4 | C9 | 107.8° | 107.0° |
| C14 | N4 | C10 | 120.5° | 120.5° |
| C13 | C12 | C11 | 121.9° | 119.7° |
| C12 | C13 | H6 | 121.0° | 120.3° |
| C13 | C12 | H13 | 119.0° | 120.2° |
| C9 | N4 | C10 | 131.6° | 132.6° |
| N4 | C9 | H15 | 128.3° | 126.4° |
| N4 | C10 | C11 | 118.0° | 120.6° |
| N4 | C10 | H5 | 121.0° | 119.7° |
| C12 | C11 | C10 | 121.3° | 120.3° |
| C12 | C11 | H12 | 119.4° | 119.9° |
| C11 | C12 | H13 | 119.1° | 120.1° |
| C11 | C10 | H5 | 121.0° | 119.7° |
| C10 | C11 | H12 | 119.4° | 119.8° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.4° |
| H9 | C | H11 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O1 | C2 | 178.7° | 179.8° |
| C | C1 | O1 | N6 | 178.2° | 179.7° |
| C | C1 | C2 | C3 | 177.2° | 180.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C | C1 | C2 | H14 | 2.8° | 0.1° |
| C1 | O1 | N6 | C3 | 0.5° | 0.6° |
| O1 | C1 | C2 | C3 | 1.3° | 0.2° |
| O1 | C1 | C | H9 | 0.0° | 90.3° |
| O1 | C1 | C | H10 | 120.0° | 29.7° |
| O1 | C1 | C | H11 | 120.0° | 149.7° |
| O1 | C1 | C2 | H14 | 178.7° | 179.7° |
| N6 | O1 | C1 | C2 | 0.6° | 0.5° |
| O1 | N6 | C3 | C2 | 1.3° | 0.4° |
| O1 | N6 | C3 | N | 177.5° | 179.7° |
| C1 | C2 | C3 | N6 | 1.6° | 0.1° |
| C1 | C2 | C3 | H14 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 177.1° | 180.0° |
| C2 | C1 | C | H9 | 178.4° | 90.0° |
| C2 | C1 | C | H10 | 58.4° | 150.1° |
| C2 | C1 | C | H11 | 61.6° | 30.0° |
| N6 | C3 | C2 | N | 178.7° | 180.0° |
| N6 | C3 | N | C4 | 176.1° | 180.0° |
| N6 | C3 | N | H8 | 3.9° | 0.0° |
| N6 | C3 | C2 | H14 | 178.4° | 180.0° |
| C2 | C3 | N | C4 | 5.4° | 0.0° |
| C2 | C3 | N | H8 | 174.6° | 180.0° |
| C3 | N | C4 | H8 | 180.0° | 180.0° |
| C3 | N | C4 | O | 3.3° | 0.0° |
| C3 | N | C4 | N1 | 177.0° | 180.0° |
| N | C3 | C2 | H14 | 2.9° | 0.0° |
| N | C4 | O | N1 | 179.7° | 180.0° |
| N | C4 | N1 | C5 | 175.2° | 180.0° |
| N | C4 | N1 | H1 | 4.8° | 0.2° |
| O | C4 | N1 | C5 | 5.1° | 0.0° |
| O | C4 | N1 | H1 | 174.9° | 179.8° |
| O | C4 | N | H8 | 176.7° | 180.0° |
| C4 | N1 | C5 | H1 | 180.0° | 179.8° |
| C4 | N1 | C5 | C15 | 7.4° | 179.7° |
| C4 | N1 | C5 | C6 | 173.5° | 0.3° |
| N1 | C4 | N | H8 | 3.0° | 0.0° |
| N1 | C5 | C15 | C6 | 179.3° | 180.0° |
| N1 | C5 | C15 | N3 | 178.3° | 179.9° |
| N1 | C5 | C6 | N2 | 179.9° | 179.9° |
| N1 | C5 | C6 | H2 | 0.1° | 0.0° |
| N1 | C5 | C15 | H7 | 1.7° | 0.1° |
| C5 | C15 | N3 | H7 | 180.0° | 180.0° |
| C5 | C15 | N3 | C7 | 162.1° | 180.0° |
| C5 | C15 | N3 | N2 | 3.4° | 0.3° |
| C15 | C5 | C6 | N2 | 0.7° | 0.1° |
| C15 | C5 | N1 | H1 | 172.6° | 0.1° |
| C15 | C5 | C6 | H2 | 179.3° | 180.0° |
| N3 | C15 | C5 | C6 | 2.4° | 0.2° |
| C15 | N3 | C7 | N2 | 163.7° | 179.6° |
| C15 | N3 | N2 | C6 | 3.0° | 0.4° |
| C15 | N3 | C7 | C8 | 93.6° | 125.3° |
| C15 | N3 | C7 | H3 | 148.5° | 114.7° |
| C15 | N3 | C7 | H4 | 24.2° | 5.3° |
| C5 | C6 | N2 | N3 | 1.3° | 0.2° |
| C5 | C6 | N2 | H2 | 180.0° | 180.0° |
| C6 | C5 | N1 | H1 | 6.5° | 179.9° |
| C6 | C5 | C15 | H7 | 177.6° | 179.9° |
| C7 | N3 | N2 | C6 | 162.2° | 180.0° |
| N3 | C7 | C8 | H3 | 117.8° | 120.0° |
| N3 | C7 | C8 | H4 | 117.9° | 120.0° |
| N3 | C7 | C8 | N5 | 41.3° | 55.4° |
| N3 | C7 | C8 | C9 | 123.5° | 125.0° |
| N3 | C7 | H3 | H4 | 126.0° | 119.9° |
| C7 | N3 | C15 | H7 | 17.9° | 0.1° |
| N2 | N3 | C7 | C8 | 70.1° | 55.0° |
| N3 | N2 | C6 | H2 | 178.7° | 179.8° |
| N2 | N3 | C7 | H3 | 47.7° | 65.0° |
| N2 | N3 | C7 | H4 | 172.0° | 175.1° |
| N2 | N3 | C15 | H7 | 176.6° | 179.7° |
| C7 | C8 | N5 | C9 | 167.1° | 179.7° |
| C7 | C8 | N5 | C14 | 163.9° | 179.9° |
| C7 | C8 | C9 | N4 | 162.3° | 180.0° |
| C8 | C7 | H3 | H4 | 126.0° | 120.1° |
| C7 | C8 | C9 | H15 | 17.7° | 0.1° |
| C8 | N5 | C14 | C13 | 174.7° | 179.6° |
| C8 | N5 | C14 | N4 | 1.8° | 0.4° |
| N5 | C8 | C9 | N4 | 3.2° | 0.3° |
| N5 | C8 | C7 | H3 | 159.2° | 175.3° |
| N5 | C8 | C7 | H4 | 76.5° | 64.6° |
| N5 | C8 | C9 | H15 | 176.8° | 179.7° |
| C14 | N5 | C8 | C9 | 3.2° | 0.4° |
| N5 | C14 | C13 | N4 | 176.2° | 180.0° |
| N5 | C14 | C13 | C12 | 174.9° | 179.9° |
| N5 | C14 | N4 | C9 | 0.1° | 0.2° |
| N5 | C14 | N4 | C10 | 176.8° | 179.9° |
| N5 | C14 | C13 | H6 | 5.2° | 0.1° |
| C8 | C9 | N4 | C14 | 2.0° | 0.0° |
| C8 | C9 | N4 | H15 | 180.0° | 180.0° |
| C8 | C9 | N4 | C10 | 174.5° | 179.8° |
| C9 | C8 | C7 | H3 | 5.7° | 5.0° |
| C9 | C8 | C7 | H4 | 118.6° | 115.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C14 | N4 | C9 | 177.0° | 179.8° |
| C13 | C14 | N4 | C10 | 0.1° | 0.1° |
| C14 | C13 | C12 | C11 | 1.8° | 0.0° |
| C14 | C13 | C12 | H13 | 178.2° | 180.0° |
| N4 | C14 | C13 | C12 | 1.3° | 0.1° |
| C14 | N4 | C9 | C10 | 176.5° | 179.8° |
| C14 | N4 | C10 | C11 | 0.8° | 0.0° |
| C14 | N4 | C10 | H5 | 179.2° | 180.0° |
| N4 | C14 | C13 | H6 | 178.6° | 179.9° |
| C14 | N4 | C9 | H15 | 178.0° | 180.0° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | H12 | 179.0° | 180.0° |
| C9 | N4 | C10 | C11 | 175.3° | 179.8° |
| C9 | N4 | C10 | H5 | 4.7° | 0.2° |
| N4 | C10 | C11 | C12 | 0.3° | 0.0° |
| N4 | C10 | C11 | H5 | 180.0° | 180.0° |
| N4 | C10 | C11 | H12 | 179.7° | 180.0° |
| C10 | N4 | C9 | H15 | 5.5° | 0.2° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 179.7° | 180.0° |
| C11 | C12 | C13 | H6 | 178.2° | 180.0° |
| C10 | C11 | C12 | H13 | 179.0° | 180.0° |
| H5 | C10 | C11 | H12 | 0.3° | 0.0° |
| H6 | C13 | C12 | H13 | 1.8° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 1.0° | 0.0° |
