6NK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C5 | sing | 1.38Å | 1.34Å | |
| C5 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | N5 | sing | 1.36Å | 1.32Å | Aromatic |
| N2 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| N5 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | N1 | sing | 1.35Å | 1.33Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | N4 | sing | 1.47Å | 87.01Å | |
| N4 | C9 | sing | 1.47Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C10 | O1 | sing | 1.43Å | 0.00Å | |
| O1 | C14 | sing | 1.43Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C15 | N4 | sing | 1.47Å | 0.00Å | |
| C9 | H7 | sing | 1.09Å | 0.00Å | |
| C9 | H13 | sing | 1.09Å | 0.00Å | |
| C10 | H14 | sing | 1.09Å | 0.00Å | |
| C10 | H15 | sing | 1.09Å | 0.00Å | |
| C14 | H16 | sing | 1.09Å | 0.00Å | |
| C14 | H17 | sing | 1.09Å | 0.00Å | |
| C15 | H18 | sing | 1.09Å | 0.00Å | |
| C15 | H19 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N3 | 111.4° | 109.5° |
| C7 | C6 | H9 | 109.0° | 109.4° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| C6 | C7 | H11 | 107.9° | 109.4° |
| C6 | C7 | H12 | 107.9° | 109.5° |
| C6 | C7 | N4 | 115.8° | 109.5° |
| C6 | N3 | C5 | 123.6° | 120.0° |
| C6 | N3 | H8 | 105.8° | 120.0° |
| N3 | C6 | H9 | 109.0° | 109.5° |
| N3 | C6 | H10 | 109.0° | 109.5° |
| N3 | C5 | N2 | 124.8° | 125.1° |
| N3 | C5 | N5 | 122.6° | 125.0° |
| C5 | N3 | H8 | 105.9° | 120.0° |
| N2 | C5 | N5 | 112.7° | 109.9° |
| C5 | N2 | C4 | 107.2° | 109.7° |
| C5 | N5 | C12 | 105.2° | 107.2° |
| C5 | N5 | H3 | 127.4° | 126.4° |
| N2 | C4 | C12 | 105.6° | 107.1° |
| N2 | C4 | C3 | 132.3° | 133.2° |
| N5 | C12 | C4 | 109.3° | 106.2° |
| N5 | C12 | C13 | 130.6° | 133.8° |
| C12 | N5 | H3 | 127.4° | 126.4° |
| C12 | C4 | C3 | 122.0° | 119.8° |
| C4 | C12 | C13 | 120.1° | 120.0° |
| C4 | C3 | C2 | 117.8° | 120.1° |
| C4 | C3 | H2 | 121.1° | 119.9° |
| C12 | C13 | C1 | 118.2° | 119.6° |
| C12 | C13 | H4 | 120.9° | 120.2° |
| C3 | C2 | C1 | 121.2° | 120.5° |
| C3 | C2 | H1 | 119.4° | 119.7° |
| C2 | C3 | H2 | 121.1° | 120.0° |
| C13 | C1 | C2 | 120.6° | 120.1° |
| C13 | C1 | C | 117.8° | 120.0° |
| C1 | C13 | H4 | 120.9° | 120.2° |
| C2 | C1 | C | 121.5° | 119.9° |
| C1 | C2 | H1 | 119.4° | 119.8° |
| C1 | C | O | 119.3° | 120.0° |
| C1 | C | N1 | 118.1° | 120.0° |
| O | C | N1 | 122.6° | 120.0° |
| C | N1 | H5 | 120.0° | 120.0° |
| C | N1 | H6 | 120.0° | 120.0° |
| H5 | N1 | H6 | 120.0° | 120.0° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.4° | 109.4° |
| H11 | C7 | N4 | 107.9° | 109.5° |
| H12 | C7 | N4 | 107.9° | 109.5° |
| C7 | N4 | C9 | 90.0° | 111.0° |
| C7 | N4 | C15 | 90.0° | 111.0° |
| N4 | C9 | C10 | 90.0° | 109.3° |
| C9 | N4 | C15 | 90.0° | 110.7° |
| N4 | C9 | H7 | 90.0° | 109.5° |
| N4 | C9 | H13 | 90.0° | 109.5° |
| C9 | C10 | O1 | 90.0° | 109.2° |
| C10 | C9 | H7 | 90.0° | 109.5° |
| C10 | C9 | H13 | 90.0° | 109.5° |
| C9 | C10 | H14 | 90.0° | 109.6° |
| C9 | C10 | H15 | 90.0° | 109.5° |
| C10 | O1 | C14 | 90.0° | 113.7° |
| O1 | C10 | H14 | 90.0° | 109.5° |
| O1 | C10 | H15 | 90.0° | 109.5° |
| O1 | C14 | C15 | 90.0° | 109.3° |
| O1 | C14 | H16 | 90.0° | 109.5° |
| O1 | C14 | H17 | 90.0° | 109.5° |
| C14 | C15 | N4 | 90.0° | 109.3° |
| C15 | C14 | H16 | 90.0° | 109.5° |
| C15 | C14 | H17 | 90.0° | 109.5° |
| C14 | C15 | H18 | 90.0° | 109.5° |
| C14 | C15 | H19 | 90.0° | 109.5° |
| N4 | C15 | H18 | 90.0° | 109.5° |
| N4 | C15 | H19 | 90.0° | 109.5° |
| H7 | C9 | H13 | 90.0° | 109.5° |
| H14 | C10 | H15 | 90.0° | 109.5° |
| H16 | C14 | H17 | 90.0° | 109.5° |
| H18 | C15 | H19 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N3 | H9 | 120.3° | 120.0° |
| C7 | C6 | N3 | H10 | 120.3° | 120.0° |
| C7 | C6 | N3 | C5 | 143.4° | 180.0° |
| C7 | C6 | N3 | H8 | 94.6° | 0.0° |
| C7 | C6 | H9 | H10 | 119.1° | 120.0° |
| C6 | C7 | H11 | H12 | 117.1° | 120.0° |
| C6 | C7 | H11 | N4 | 125.8° | 120.0° |
| C6 | C7 | H12 | N4 | 125.8° | 120.0° |
| C6 | C7 | N4 | C9 | 90.0° | 170.0° |
| C6 | C7 | N4 | C15 | 90.0° | 46.3° |
| C6 | N3 | C5 | H8 | 121.9° | 180.0° |
| C6 | N3 | C5 | N2 | 1.9° | 180.0° |
| C6 | N3 | C5 | N5 | 177.4° | 0.2° |
| N3 | C6 | H9 | H10 | 119.1° | 120.0° |
| N3 | C6 | C7 | H11 | 91.1° | 60.0° |
| N3 | C6 | C7 | H12 | 27.0° | 60.0° |
| N3 | C6 | C7 | N4 | 148.0° | 180.0° |
| N3 | C5 | N2 | N5 | 179.4° | 179.8° |
| N3 | C5 | N2 | C4 | 179.2° | 180.0° |
| N3 | C5 | N5 | C12 | 179.0° | 179.8° |
| N3 | C5 | N5 | H3 | 1.0° | 0.1° |
| C5 | N3 | C6 | H9 | 23.1° | 60.0° |
| C5 | N3 | C6 | H10 | 96.3° | 60.0° |
| N2 | C5 | N5 | C12 | 0.4° | 0.4° |
| C5 | N2 | C4 | C12 | 0.1° | 0.0° |
| C5 | N2 | C4 | C3 | 178.6° | 179.7° |
| N2 | C5 | N5 | H3 | 179.6° | 179.9° |
| N2 | C5 | N3 | H8 | 120.0° | 0.0° |
| N5 | C5 | N2 | C4 | 0.2° | 0.2° |
| C5 | N5 | C12 | H3 | 180.0° | 179.7° |
| C5 | N5 | C12 | C4 | 0.5° | 0.4° |
| C5 | N5 | C12 | C13 | 177.6° | 179.9° |
| N5 | C5 | N3 | H8 | 60.7° | 179.7° |
| N2 | C4 | C12 | N5 | 0.4° | 0.2° |
| N2 | C4 | C12 | C3 | 178.7° | 179.7° |
| N2 | C4 | C12 | C13 | 177.9° | 180.0° |
| N2 | C4 | C3 | C2 | 177.2° | 179.7° |
| N2 | C4 | C3 | H2 | 2.8° | 0.4° |
| N5 | C12 | C4 | C13 | 178.3° | 179.8° |
| N5 | C12 | C4 | C3 | 179.1° | 180.0° |
| N5 | C12 | C13 | C1 | 177.2° | 179.8° |
| N5 | C12 | C13 | H4 | 2.8° | 0.3° |
| C12 | C4 | C3 | C2 | 1.1° | 0.0° |
| C4 | C12 | C13 | C1 | 0.7° | 0.5° |
| C12 | C4 | C3 | H2 | 179.0° | 180.0° |
| C4 | C12 | N5 | H3 | 179.5° | 179.9° |
| C4 | C12 | C13 | H4 | 179.3° | 180.0° |
| C3 | C4 | C12 | C13 | 0.8° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C12 | C13 | C1 | H4 | 180.0° | 179.4° |
| C12 | C13 | C1 | C2 | 1.7° | 0.5° |
| C12 | C13 | C1 | C | 175.0° | 179.7° |
| C13 | C12 | N5 | H3 | 2.4° | 0.2° |
| C3 | C2 | C1 | C13 | 1.5° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 175.1° | 179.9° |
| C13 | C1 | C2 | C | 176.6° | 179.8° |
| C13 | C1 | C | O | 6.4° | 0.2° |
| C13 | C1 | C | N1 | 172.0° | 179.7° |
| C13 | C1 | C2 | H1 | 178.5° | 179.8° |
| C2 | C1 | C | O | 176.9° | 180.0° |
| C2 | C1 | C | N1 | 4.6° | 0.1° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C13 | H4 | 178.3° | 180.0° |
| C1 | C | O | N1 | 178.4° | 179.9° |
| C | C1 | C2 | H1 | 4.9° | 0.0° |
| C | C1 | C13 | H4 | 5.0° | 0.2° |
| C1 | C | N1 | H5 | 178.4° | 0.1° |
| C1 | C | N1 | H6 | 1.6° | 180.0° |
| O | C | N1 | H5 | 0.0° | 180.0° |
| O | C | N1 | H6 | 180.0° | 0.1° |
| C | N1 | H5 | H6 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H8 | N3 | C6 | H9 | 145.1° | 120.0° |
| H8 | N3 | C6 | H10 | 25.6° | 120.0° |
| H9 | C6 | C7 | H11 | 29.2° | 180.0° |
| H9 | C6 | C7 | H12 | 147.3° | 60.0° |
| H9 | C6 | C7 | N4 | 91.7° | 60.0° |
| H10 | C6 | C7 | H11 | 148.6° | 60.0° |
| H10 | C6 | C7 | H12 | 93.3° | 180.0° |
| H10 | C6 | C7 | N4 | 27.7° | 60.0° |
| H11 | C7 | H12 | N4 | 117.1° | 120.0° |
| H11 | C7 | N4 | C9 | 90.0° | 50.0° |
| H11 | C7 | N4 | C15 | 90.0° | 73.6° |
| H12 | C7 | N4 | C9 | 90.0° | 70.0° |
| H12 | C7 | N4 | C15 | 90.0° | 166.4° |
| C7 | N4 | C9 | C15 | 90.0° | 123.8° |
| C7 | N4 | C9 | C10 | 90.0° | 177.6° |
| C7 | N4 | C15 | C14 | 90.0° | 177.6° |
| C7 | N4 | C9 | H7 | 90.0° | 62.4° |
| C7 | N4 | C9 | H13 | 90.0° | 57.6° |
| C7 | N4 | C15 | H18 | 90.0° | 57.6° |
| C7 | N4 | C15 | H19 | 90.0° | 62.4° |
| N4 | C9 | C10 | H7 | 90.0° | 119.9° |
| N4 | C9 | C10 | H13 | 90.0° | 120.0° |
| N4 | C9 | C10 | O1 | 90.0° | 56.8° |
| C9 | N4 | C15 | C14 | 90.0° | 58.6° |
| N4 | C9 | H7 | H13 | 90.0° | 120.1° |
| N4 | C9 | C10 | H14 | 90.0° | 176.8° |
| N4 | C9 | C10 | H15 | 90.0° | 63.1° |
| C9 | N4 | C15 | H18 | 90.0° | 178.6° |
| C9 | N4 | C15 | H19 | 90.0° | 61.4° |
| C9 | C10 | O1 | H14 | 90.0° | 120.0° |
| C9 | C10 | O1 | H15 | 90.0° | 119.9° |
| C9 | C10 | O1 | C14 | 90.0° | 58.7° |
| C10 | C9 | N4 | C15 | 90.0° | 58.6° |
| C10 | C9 | H7 | H13 | 90.0° | 120.1° |
| C9 | C10 | H14 | H15 | 90.0° | 120.1° |
| C10 | O1 | C14 | C15 | 90.0° | 58.7° |
| O1 | C10 | C9 | H7 | 90.0° | 63.1° |
| O1 | C10 | C9 | H13 | 90.0° | 176.8° |
| O1 | C10 | H14 | H15 | 90.0° | 120.1° |
| C10 | O1 | C14 | H16 | 90.0° | 178.6° |
| C10 | O1 | C14 | H17 | 90.0° | 61.3° |
| O1 | C14 | C15 | H16 | 90.0° | 119.9° |
| O1 | C14 | C15 | H17 | 90.0° | 120.0° |
| O1 | C14 | C15 | N4 | 90.0° | 56.9° |
| C14 | O1 | C10 | H14 | 90.0° | 178.7° |
| C14 | O1 | C10 | H15 | 90.0° | 61.2° |
| O1 | C14 | H16 | H17 | 90.0° | 120.1° |
| O1 | C14 | C15 | H18 | 90.0° | 176.8° |
| O1 | C14 | C15 | H19 | 90.0° | 63.0° |
| C14 | C15 | N4 | H18 | 90.0° | 120.0° |
| C14 | C15 | N4 | H19 | 90.0° | 120.0° |
| C15 | C14 | H16 | H17 | 90.0° | 120.1° |
| C14 | C15 | H18 | H19 | 90.0° | 120.1° |
| C15 | N4 | C9 | H7 | 90.0° | 61.4° |
| C15 | N4 | C9 | H13 | 90.0° | 178.5° |
| N4 | C15 | C14 | H16 | 90.0° | 176.8° |
| N4 | C15 | C14 | H17 | 90.0° | 63.1° |
| N4 | C15 | H18 | H19 | 90.0° | 120.0° |
| H7 | C9 | C10 | H14 | 90.0° | 56.9° |
| H7 | C9 | C10 | H15 | 90.0° | 177.0° |
| H13 | C9 | C10 | H14 | 90.0° | 63.2° |
| H13 | C9 | C10 | H15 | 90.0° | 56.9° |
| H16 | C14 | C15 | H18 | 90.0° | 63.3° |
| H16 | C14 | C15 | H19 | 90.0° | 56.8° |
| H17 | C14 | C15 | H18 | 90.0° | 56.9° |
| H17 | C14 | C15 | H19 | 90.0° | 177.0° |
