0NK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.36Å | 1.39Å | |
| C10 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C6 | sing | 1.36Å | 1.39Å | |
| C3 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C1 | doub | 1.34Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C8 | O3 | sing | 1.36Å | 1.39Å | |
| C8 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| O3 | C11 | sing | 1.43Å | 1.43Å | |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.42Å | 1.38Å | Aromatic |
| N3 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.41Å | |
| C15 | C13 | sing | 1.53Å | 1.50Å | |
| N1 | C12 | sing | 1.46Å | 1.45Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O1 | C3 | 108.2° | 117.0° |
| O1 | C9 | H4 | 109.5° | 109.5° |
| O1 | C9 | H5 | 109.5° | 109.5° |
| O1 | C9 | H6 | 109.5° | 109.5° |
| O1 | C3 | C6 | 118.9° | 120.3° |
| O1 | C3 | C1 | 119.5° | 120.3° |
| C10 | O2 | C6 | 109.1° | 117.0° |
| O2 | C10 | H7 | 109.5° | 109.5° |
| O2 | C10 | H8 | 109.5° | 109.5° |
| O2 | C10 | H9 | 109.4° | 109.4° |
| O2 | C6 | C3 | 119.2° | 119.6° |
| O2 | C6 | C8 | 121.3° | 119.7° |
| C6 | C3 | C1 | 121.6° | 119.4° |
| C3 | C6 | C8 | 119.5° | 120.7° |
| C3 | C1 | N2 | 121.6° | 121.9° |
| C3 | C1 | C2 | 118.1° | 119.4° |
| C6 | C8 | O3 | 119.9° | 119.6° |
| C6 | C8 | C4 | 119.3° | 120.8° |
| C1 | N2 | C7 | 116.7° | 120.5° |
| N2 | C1 | C2 | 120.3° | 118.7° |
| N2 | C7 | N3 | 127.1° | 122.9° |
| N2 | C7 | H3 | 116.4° | 118.5° |
| C1 | C2 | C4 | 120.6° | 119.9° |
| C1 | C2 | C5 | 118.8° | 118.1° |
| O3 | C8 | C4 | 120.8° | 119.6° |
| C8 | O3 | C11 | 109.1° | 117.0° |
| C8 | C4 | C2 | 121.0° | 119.8° |
| C8 | C4 | H2 | 119.5° | 120.1° |
| O3 | C11 | H10 | 109.5° | 109.5° |
| O3 | C11 | H11 | 109.4° | 109.4° |
| O3 | C11 | H12 | 109.5° | 109.4° |
| C7 | N3 | C5 | 115.9° | 121.5° |
| N3 | C7 | H3 | 116.4° | 118.5° |
| C4 | C2 | C5 | 120.6° | 121.9° |
| C2 | C4 | H2 | 119.5° | 120.1° |
| C2 | C5 | N3 | 121.2° | 118.2° |
| C2 | C5 | N1 | 117.9° | 120.9° |
| N3 | C5 | N1 | 120.9° | 120.9° |
| C5 | N1 | C12 | 113.9° | 120.0° |
| C5 | N1 | H1 | 108.4° | 120.0° |
| C15 | C13 | C12 | 107.9° | 109.5° |
| C15 | C13 | H14 | 109.9° | 109.5° |
| C15 | C13 | H15 | 109.9° | 109.5° |
| C13 | C15 | H18 | 109.5° | 109.4° |
| C13 | C15 | H19 | 109.4° | 109.5° |
| C13 | C15 | H20 | 109.5° | 109.4° |
| N1 | C12 | C13 | 107.5° | 109.5° |
| N1 | C12 | C14 | 109.6° | 109.5° |
| C12 | N1 | H1 | 108.4° | 120.0° |
| N1 | C12 | H13 | 111.1° | 109.5° |
| C13 | C12 | C14 | 107.8° | 109.5° |
| C13 | C12 | H13 | 110.4° | 109.4° |
| C12 | C13 | H14 | 109.9° | 109.5° |
| C12 | C13 | H15 | 109.9° | 109.5° |
| C12 | C14 | C16 | 110.1° | 109.5° |
| C14 | C12 | H13 | 110.2° | 109.5° |
| C12 | C14 | H16 | 109.3° | 109.4° |
| C12 | C14 | H17 | 109.3° | 109.5° |
| C16 | C14 | H16 | 109.3° | 109.5° |
| C16 | C14 | H17 | 109.3° | 109.5° |
| C14 | C16 | H21 | 109.5° | 109.5° |
| C14 | C16 | H22 | 109.5° | 109.5° |
| C14 | C16 | H23 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H6 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H12 | 109.4° | 109.6° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.4° |
| H21 | C16 | H23 | 109.4° | 109.5° |
| H22 | C16 | H23 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O1 | C3 | C6 | 97.7° | 90.0° |
| C9 | O1 | C3 | C1 | 85.5° | 90.0° |
| O1 | C9 | H4 | H5 | 120.0° | 120.0° |
| O1 | C9 | H4 | H6 | 120.0° | 120.0° |
| O1 | C9 | H5 | H6 | 120.0° | 120.0° |
| O1 | C3 | C6 | O2 | 0.4° | 0.1° |
| O1 | C3 | C6 | C1 | 176.8° | 180.0° |
| O1 | C3 | C6 | C8 | 178.1° | 180.0° |
| O1 | C3 | C1 | N2 | 3.1° | 0.3° |
| O1 | C3 | C1 | C2 | 179.0° | 180.0° |
| C3 | O1 | C9 | H4 | 180.0° | 180.0° |
| C3 | O1 | C9 | H5 | 60.0° | 60.0° |
| C3 | O1 | C9 | H6 | 60.0° | 60.0° |
| C10 | O2 | C6 | C3 | 109.3° | 90.0° |
| C10 | O2 | C6 | C8 | 73.0° | 89.9° |
| O2 | C10 | H7 | H8 | 120.0° | 120.1° |
| O2 | C10 | H7 | H9 | 120.0° | 120.0° |
| O2 | C10 | H8 | H9 | 120.0° | 119.9° |
| O2 | C6 | C3 | C8 | 177.7° | 179.9° |
| O2 | C6 | C3 | C1 | 176.4° | 180.0° |
| O2 | C6 | C8 | O3 | 0.5° | 0.1° |
| O2 | C6 | C8 | C4 | 177.8° | 180.0° |
| C6 | O2 | C10 | H7 | 180.0° | 179.9° |
| C6 | O2 | C10 | H8 | 60.0° | 60.0° |
| C6 | O2 | C10 | H9 | 60.0° | 60.0° |
| C6 | C3 | C1 | N2 | 179.8° | 179.7° |
| C6 | C3 | C1 | C2 | 2.2° | 0.0° |
| C3 | C6 | C8 | O3 | 178.1° | 180.0° |
| C3 | C6 | C8 | C4 | 0.1° | 0.1° |
| C1 | C3 | C6 | C8 | 1.3° | 0.1° |
| C3 | C1 | N2 | C2 | 177.9° | 179.7° |
| C3 | C1 | N2 | C7 | 178.3° | 179.7° |
| C3 | C1 | C2 | C4 | 1.7° | 0.0° |
| C3 | C1 | C2 | C5 | 179.3° | 180.0° |
| C6 | C8 | O3 | C4 | 178.2° | 179.9° |
| C6 | C8 | O3 | C11 | 132.4° | 180.0° |
| C6 | C8 | C4 | C2 | 0.6° | 0.0° |
| C6 | C8 | C4 | H2 | 179.4° | 180.0° |
| C1 | N2 | C7 | N3 | 1.1° | 0.6° |
| N2 | C1 | C2 | C4 | 179.7° | 179.7° |
| N2 | C1 | C2 | C5 | 1.2° | 0.3° |
| C1 | N2 | C7 | H3 | 178.9° | 180.0° |
| C7 | N2 | C1 | C2 | 0.3° | 0.0° |
| N2 | C7 | N3 | H3 | 180.0° | 179.4° |
| N2 | C7 | N3 | C5 | 1.4° | 0.9° |
| C1 | C2 | C4 | C8 | 0.4° | 0.0° |
| C1 | C2 | C4 | C5 | 179.0° | 180.0° |
| C1 | C2 | C5 | N3 | 0.9° | 0.0° |
| C1 | C2 | C5 | N1 | 177.6° | 180.0° |
| C1 | C2 | C4 | H2 | 179.7° | 180.0° |
| O3 | C8 | C4 | C2 | 177.7° | 179.9° |
| O3 | C8 | C4 | H2 | 2.4° | 0.1° |
| C8 | O3 | C11 | H10 | 180.0° | 179.9° |
| C8 | O3 | C11 | H11 | 60.0° | 59.9° |
| C8 | O3 | C11 | H12 | 60.0° | 60.0° |
| C4 | C8 | O3 | C11 | 49.4° | 0.1° |
| C8 | C4 | C2 | H2 | 180.0° | 180.0° |
| C8 | C4 | C2 | C5 | 179.3° | 180.0° |
| O3 | C11 | H10 | H11 | 120.0° | 120.0° |
| O3 | C11 | H10 | H12 | 120.0° | 120.0° |
| O3 | C11 | H11 | H12 | 120.0° | 119.9° |
| C7 | N3 | C5 | C2 | 0.4° | 0.5° |
| C7 | N3 | C5 | N1 | 178.8° | 179.5° |
| C4 | C2 | C5 | N3 | 179.9° | 180.0° |
| C4 | C2 | C5 | N1 | 1.4° | 0.0° |
| C2 | C5 | N3 | N1 | 178.4° | 180.0° |
| C2 | C5 | N1 | C12 | 143.4° | 180.0° |
| C2 | C5 | N1 | H1 | 95.9° | 0.3° |
| C5 | C2 | C4 | H2 | 0.7° | 0.0° |
| N3 | C5 | N1 | C12 | 38.1° | 0.0° |
| N3 | C5 | N1 | H1 | 82.5° | 179.7° |
| C5 | N3 | C7 | H3 | 178.6° | 179.8° |
| C5 | N1 | C12 | H1 | 120.7° | 179.7° |
| C5 | N1 | C12 | C13 | 101.1° | 154.7° |
| C5 | N1 | C12 | C14 | 141.9° | 85.3° |
| C5 | N1 | C12 | H13 | 19.9° | 34.8° |
| C15 | C13 | C12 | N1 | 101.8° | 65.0° |
| C15 | C13 | C12 | H14 | 119.8° | 120.0° |
| C15 | C13 | C12 | H15 | 119.8° | 120.0° |
| C15 | C13 | C12 | C14 | 140.0° | 175.0° |
| C15 | C13 | C12 | H13 | 19.5° | 55.0° |
| C15 | C13 | H14 | H15 | 120.7° | 120.0° |
| C13 | C15 | H18 | H19 | 120.0° | 120.0° |
| C13 | C15 | H18 | H20 | 120.0° | 119.9° |
| C13 | C15 | H19 | H20 | 120.0° | 120.0° |
| N1 | C12 | C13 | C14 | 118.2° | 120.0° |
| N1 | C12 | C13 | H13 | 121.4° | 120.0° |
| N1 | C12 | C14 | H13 | 122.6° | 120.0° |
| N1 | C12 | C14 | C16 | 92.3° | 65.0° |
| N1 | C12 | C13 | H14 | 17.9° | 55.0° |
| N1 | C12 | C13 | H15 | 138.4° | 175.0° |
| N1 | C12 | C14 | H16 | 27.8° | 175.0° |
| N1 | C12 | C14 | H17 | 147.7° | 55.0° |
| C13 | C12 | C14 | H13 | 120.6° | 120.0° |
| C13 | C12 | C14 | C16 | 150.9° | 175.0° |
| C13 | C12 | N1 | H1 | 138.3° | 25.0° |
| C12 | C13 | H14 | H15 | 120.7° | 120.0° |
| C13 | C12 | C14 | H16 | 89.0° | 55.0° |
| C13 | C12 | C14 | H17 | 30.9° | 65.0° |
| C12 | C13 | C15 | H18 | 180.0° | 180.0° |
| C12 | C13 | C15 | H19 | 60.0° | 60.0° |
| C12 | C13 | C15 | H20 | 60.0° | 60.0° |
| C12 | C14 | C16 | H16 | 120.1° | 120.0° |
| C12 | C14 | C16 | H17 | 120.1° | 120.0° |
| C14 | C12 | N1 | H1 | 21.3° | 95.0° |
| C14 | C12 | C13 | H14 | 100.2° | 65.0° |
| C14 | C12 | C13 | H15 | 20.2° | 55.0° |
| C12 | C14 | H16 | H17 | 119.8° | 120.0° |
| C12 | C14 | C16 | H21 | 180.0° | 180.0° |
| C12 | C14 | C16 | H22 | 60.0° | 60.0° |
| C12 | C14 | C16 | H23 | 60.0° | 59.9° |
| C16 | C14 | C12 | H13 | 30.3° | 55.0° |
| C16 | C14 | H16 | H17 | 119.7° | 120.0° |
| C14 | C16 | H21 | H22 | 120.0° | 120.0° |
| C14 | C16 | H21 | H23 | 120.0° | 120.1° |
| C14 | C16 | H22 | H23 | 120.0° | 120.0° |
| H1 | N1 | C12 | H13 | 100.8° | 145.0° |
| H4 | C9 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H10 | C11 | H11 | H12 | 119.9° | 120.1° |
| H13 | C12 | C13 | H14 | 139.3° | 175.0° |
| H13 | C12 | C13 | H15 | 100.3° | 65.0° |
| H13 | C12 | C14 | H16 | 150.4° | 65.0° |
| H13 | C12 | C14 | H17 | 89.7° | 175.0° |
| H14 | C13 | C15 | H18 | 60.2° | 60.0° |
| H14 | C13 | C15 | H19 | 59.8° | 180.0° |
| H14 | C13 | C15 | H20 | 179.8° | 60.0° |
| H15 | C13 | C15 | H18 | 60.2° | 60.0° |
| H15 | C13 | C15 | H19 | 179.8° | 60.0° |
| H15 | C13 | C15 | H20 | 59.8° | 179.9° |
| H16 | C14 | C16 | H21 | 59.9° | 60.0° |
| H16 | C14 | C16 | H22 | 179.9° | 180.0° |
| H16 | C14 | C16 | H23 | 60.1° | 60.0° |
| H17 | C14 | C16 | H21 | 59.9° | 60.0° |
| H17 | C14 | C16 | H22 | 60.1° | 60.0° |
| H17 | C14 | C16 | H23 | 179.9° | 180.0° |
| H18 | C15 | H19 | H20 | 120.0° | 120.0° |
| H21 | C16 | H22 | H23 | 119.9° | 120.0° |
