6N1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| 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 | 1.35Å | 1.38Å | 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 | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.49Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C | N1 | sing | 1.35Å | 1.34Å | |
| N1 | N | sing | 1.37Å | 1.41Å | |
| 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 | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 29.08Å | |
| C7 | N4 | sing | 1.47Å | 0.00Å | |
| 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 | |
| C7 | H8 | sing | 1.09Å | 0.00Å | |
| C7 | H12 | sing | 1.09Å | 0.00Å | |
| C9 | H13 | sing | 1.09Å | 0.00Å | |
| C9 | H14 | sing | 1.09Å | 0.00Å | |
| C10 | H15 | sing | 1.09Å | 0.00Å | |
| C10 | H16 | sing | 1.09Å | 0.00Å | |
| C14 | H17 | sing | 1.09Å | 0.00Å | |
| C14 | H18 | sing | 1.09Å | 0.00Å | |
| C15 | H19 | sing | 1.09Å | 0.00Å | |
| C15 | H20 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N3 | C5 | 124.6° | 120.0° |
| C6 | N3 | H9 | 105.6° | 120.0° |
| N3 | C6 | H10 | 98.3° | 109.5° |
| N3 | C6 | H11 | 98.3° | 109.5° |
| N3 | C6 | C7 | 151.0° | 109.5° |
| N3 | C5 | N2 | 125.1° | 125.1° |
| N3 | C5 | N5 | 122.3° | 125.0° |
| C5 | N3 | H9 | 105.5° | 120.0° |
| N2 | C5 | N5 | 112.6° | 109.9° |
| C5 | N2 | C4 | 107.3° | 109.7° |
| C5 | N5 | C12 | 105.3° | 107.1° |
| C5 | N5 | H3 | 127.3° | 126.4° |
| N2 | C4 | C12 | 105.5° | 107.1° |
| N2 | C4 | C3 | 132.6° | 133.2° |
| N5 | C12 | C4 | 109.3° | 106.2° |
| N5 | C12 | C13 | 130.7° | 133.8° |
| C12 | N5 | H3 | 127.4° | 126.4° |
| C12 | C4 | C3 | 121.9° | 119.7° |
| C4 | C12 | C13 | 120.0° | 120.0° |
| C4 | C3 | C2 | 118.0° | 120.0° |
| C4 | C3 | H2 | 121.0° | 120.0° |
| C12 | C13 | C1 | 118.5° | 119.6° |
| C12 | C13 | H4 | 120.7° | 120.2° |
| C3 | C2 | C1 | 121.2° | 120.5° |
| C3 | C2 | H1 | 119.4° | 119.7° |
| C2 | C3 | H2 | 121.0° | 120.0° |
| C13 | C1 | C2 | 120.5° | 120.1° |
| C13 | C1 | C | 120.3° | 120.0° |
| C1 | C13 | H4 | 120.8° | 120.2° |
| C2 | C1 | C | 119.2° | 119.9° |
| C1 | C2 | H1 | 119.4° | 119.8° |
| C1 | C | O | 121.4° | 120.0° |
| C1 | C | N1 | 116.4° | 120.0° |
| O | C | N1 | 122.2° | 120.0° |
| C | N1 | N | 121.9° | 120.0° |
| C | N1 | H5 | 119.1° | 120.0° |
| N | N1 | H5 | 119.1° | 120.0° |
| N1 | N | H6 | 109.5° | 111.0° |
| N1 | N | H7 | 109.5° | 111.0° |
| H6 | N | H7 | 109.5° | 111.1° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | C7 | 98.3° | 109.4° |
| H11 | C6 | C7 | 98.3° | 109.5° |
| C6 | C7 | N4 | 90.0° | 109.5° |
| C6 | C7 | H8 | 90.0° | 109.5° |
| C6 | C7 | H12 | 90.0° | 109.5° |
| C7 | N4 | C9 | 90.0° | 111.0° |
| C7 | N4 | C15 | 90.0° | 111.0° |
| N4 | C7 | H8 | 90.0° | 109.4° |
| N4 | C7 | H12 | 90.0° | 109.4° |
| N4 | C9 | C10 | 90.0° | 109.2° |
| C9 | N4 | C15 | 90.0° | 110.8° |
| N4 | C9 | H13 | 90.0° | 109.5° |
| N4 | C9 | H14 | 90.0° | 109.5° |
| C9 | C10 | O1 | 90.0° | 109.2° |
| C10 | C9 | H13 | 90.0° | 109.5° |
| C10 | C9 | H14 | 90.0° | 109.5° |
| C9 | C10 | H15 | 90.0° | 109.5° |
| C9 | C10 | H16 | 90.0° | 109.5° |
| C10 | O1 | C14 | 90.0° | 113.8° |
| O1 | C10 | H15 | 90.0° | 109.6° |
| O1 | C10 | H16 | 90.0° | 109.5° |
| O1 | C14 | C15 | 90.0° | 109.2° |
| O1 | C14 | H17 | 90.0° | 109.5° |
| O1 | C14 | H18 | 90.0° | 109.5° |
| C14 | C15 | N4 | 90.0° | 109.2° |
| C15 | C14 | H17 | 90.0° | 109.6° |
| C15 | C14 | H18 | 90.0° | 109.5° |
| C14 | C15 | H19 | 90.0° | 109.5° |
| C14 | C15 | H20 | 90.0° | 109.5° |
| N4 | C15 | H19 | 90.0° | 109.5° |
| N4 | C15 | H20 | 90.0° | 109.5° |
| H8 | C7 | H12 | 90.0° | 109.5° |
| H13 | C9 | H14 | 90.0° | 109.6° |
| H15 | C10 | H16 | 90.0° | 109.5° |
| H17 | C14 | H18 | 90.0° | 109.5° |
| H19 | C15 | H20 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N3 | C5 | H9 | 122.0° | 179.9° |
| C6 | N3 | C5 | N2 | 0.6° | 179.9° |
| C6 | N3 | C5 | N5 | 178.0° | 0.3° |
| N3 | C6 | H10 | H11 | 101.9° | 120.0° |
| N3 | C6 | H10 | C7 | 156.1° | 120.0° |
| N3 | C6 | H11 | C7 | 156.2° | 120.0° |
| N3 | C6 | C7 | N4 | 90.0° | 180.0° |
| N3 | C6 | C7 | H8 | 90.0° | 60.1° |
| N3 | C6 | C7 | H12 | 90.0° | 60.0° |
| N3 | C5 | N2 | N5 | 178.7° | 179.6° |
| N3 | C5 | N2 | C4 | 178.2° | 180.0° |
| N3 | C5 | N5 | C12 | 178.1° | 179.9° |
| N3 | C5 | N5 | H3 | 1.9° | 0.2° |
| C5 | N3 | C6 | H10 | 81.3° | 60.0° |
| C5 | N3 | C6 | H11 | 167.4° | 60.0° |
| C5 | N3 | C6 | C7 | 43.0° | 180.0° |
| N2 | C5 | N5 | C12 | 0.7° | 0.5° |
| C5 | N2 | C4 | C12 | 0.1° | 0.0° |
| C5 | N2 | C4 | C3 | 178.0° | 179.6° |
| N2 | C5 | N5 | H3 | 179.4° | 179.9° |
| N2 | C5 | N3 | H9 | 121.5° | 0.1° |
| N5 | C5 | N2 | C4 | 0.5° | 0.3° |
| C5 | N5 | C12 | H3 | 180.0° | 179.6° |
| C5 | N5 | C12 | C4 | 0.6° | 0.5° |
| C5 | N5 | C12 | C13 | 177.4° | 179.9° |
| N5 | C5 | N3 | H9 | 60.0° | 179.7° |
| N2 | C4 | C12 | N5 | 0.3° | 0.3° |
| N2 | C4 | C12 | C3 | 178.4° | 179.7° |
| N2 | C4 | C12 | C13 | 177.9° | 180.0° |
| N2 | C4 | C3 | C2 | 177.1° | 179.7° |
| N2 | C4 | C3 | H2 | 2.9° | 0.4° |
| N5 | C12 | C4 | C13 | 178.3° | 179.7° |
| N5 | C12 | C4 | C3 | 178.7° | 180.0° |
| N5 | C12 | C13 | C1 | 177.3° | 179.8° |
| N5 | C12 | C13 | H4 | 2.7° | 0.3° |
| C12 | C4 | C3 | C2 | 0.7° | 0.1° |
| C4 | C12 | C13 | C1 | 0.5° | 0.5° |
| C12 | C4 | C3 | H2 | 179.3° | 180.0° |
| C4 | C12 | N5 | H3 | 179.4° | 179.9° |
| C4 | C12 | C13 | H4 | 179.5° | 179.9° |
| C3 | C4 | C12 | C13 | 0.4° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C12 | C13 | C1 | H4 | 180.0° | 179.6° |
| C12 | C13 | C1 | C2 | 1.1° | 0.5° |
| C12 | C13 | C1 | C | 176.9° | 179.7° |
| C13 | C12 | N5 | H3 | 2.5° | 0.2° |
| C3 | C2 | C1 | C13 | 0.8° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 177.2° | 179.9° |
| C13 | C1 | C2 | C | 178.0° | 179.8° |
| C13 | C1 | C | O | 16.4° | 0.3° |
| C13 | C1 | C | N1 | 163.4° | 179.8° |
| C13 | C1 | C2 | H1 | 179.2° | 179.8° |
| C2 | C1 | C | O | 165.6° | 180.0° |
| C2 | C1 | C | N1 | 14.7° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C13 | H4 | 178.8° | 179.9° |
| C1 | C | O | N1 | 179.7° | 180.0° |
| C1 | C | N1 | N | 178.7° | 180.0° |
| C | C1 | C2 | H1 | 2.8° | 0.0° |
| C | C1 | C13 | H4 | 3.1° | 0.1° |
| C1 | C | N1 | H5 | 1.3° | 0.1° |
| O | C | N1 | N | 1.5° | 0.1° |
| O | C | N1 | H5 | 178.5° | 180.0° |
| C | N1 | N | H5 | 180.0° | 179.9° |
| C | N1 | N | H6 | 180.0° | 56.0° |
| C | N1 | N | H7 | 60.0° | 180.0° |
| N1 | N | H6 | H7 | 120.0° | 124.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.1° |
| H5 | N1 | N | H6 | 0.0° | 123.9° |
| H5 | N1 | N | H7 | 120.1° | 0.1° |
| H9 | N3 | C6 | H10 | 156.6° | 120.0° |
| H9 | N3 | C6 | H11 | 45.4° | 120.0° |
| H9 | N3 | C6 | C7 | 79.0° | 0.0° |
| H10 | C6 | H11 | C7 | 101.9° | 120.0° |
| H10 | C6 | C7 | N4 | 90.0° | 60.0° |
| H10 | C6 | C7 | H8 | 90.0° | 179.9° |
| H10 | C6 | C7 | H12 | 90.0° | 60.0° |
| H11 | C6 | C7 | N4 | 90.0° | 60.0° |
| H11 | C6 | C7 | H8 | 90.0° | 59.9° |
| H11 | C6 | C7 | H12 | 90.0° | 180.0° |
| C6 | C7 | N4 | H8 | 90.0° | 120.0° |
| C6 | C7 | N4 | H12 | 90.0° | 120.0° |
| C6 | C7 | N4 | C9 | 90.0° | 170.0° |
| C6 | C7 | N4 | C15 | 90.0° | 46.4° |
| C6 | C7 | H8 | H12 | 90.0° | 120.1° |
| C7 | N4 | C9 | C15 | 90.0° | 123.7° |
| C7 | N4 | C9 | C10 | 90.0° | 177.6° |
| C7 | N4 | C15 | C14 | 90.0° | 177.6° |
| N4 | C7 | H8 | H12 | 90.0° | 120.0° |
| C7 | N4 | C9 | H13 | 90.0° | 62.5° |
| C7 | N4 | C9 | H14 | 90.0° | 57.7° |
| C7 | N4 | C15 | H19 | 90.0° | 57.7° |
| C7 | N4 | C15 | H20 | 90.0° | 62.5° |
| N4 | C9 | C10 | H13 | 90.0° | 119.9° |
| N4 | C9 | C10 | H14 | 90.0° | 119.9° |
| N4 | C9 | C10 | O1 | 90.0° | 56.9° |
| C9 | N4 | C15 | C14 | 90.0° | 58.7° |
| C9 | N4 | C7 | H8 | 90.0° | 50.0° |
| C9 | N4 | C7 | H12 | 90.0° | 70.0° |
| N4 | C9 | H13 | H14 | 90.0° | 120.2° |
| N4 | C9 | C10 | H15 | 90.0° | 176.8° |
| N4 | C9 | C10 | H16 | 90.0° | 63.1° |
| C9 | N4 | C15 | H19 | 90.0° | 178.6° |
| C9 | N4 | C15 | H20 | 90.0° | 61.3° |
| C9 | C10 | O1 | H15 | 90.0° | 119.9° |
| C9 | C10 | O1 | H16 | 90.0° | 119.9° |
| C9 | C10 | O1 | C14 | 90.0° | 58.7° |
| C10 | C9 | N4 | C15 | 90.0° | 58.7° |
| C10 | C9 | H13 | H14 | 90.0° | 120.1° |
| C9 | C10 | H15 | H16 | 90.0° | 120.1° |
| C10 | O1 | C14 | C15 | 90.0° | 58.7° |
| O1 | C10 | C9 | H13 | 90.0° | 63.1° |
| O1 | C10 | C9 | H14 | 90.0° | 176.8° |
| O1 | C10 | H15 | H16 | 90.0° | 120.2° |
| C10 | O1 | C14 | H17 | 90.0° | 178.7° |
| C10 | O1 | C14 | H18 | 90.0° | 61.2° |
| O1 | C14 | C15 | H17 | 90.0° | 119.9° |
| O1 | C14 | C15 | H18 | 90.0° | 119.9° |
| O1 | C14 | C15 | N4 | 90.0° | 56.8° |
| C14 | O1 | C10 | H15 | 90.0° | 178.6° |
| C14 | O1 | C10 | H16 | 90.0° | 61.2° |
| O1 | C14 | H17 | H18 | 90.0° | 120.1° |
| O1 | C14 | C15 | H19 | 90.0° | 176.8° |
| O1 | C14 | C15 | H20 | 90.0° | 63.1° |
| C14 | C15 | N4 | H19 | 90.0° | 119.9° |
| C14 | C15 | N4 | H20 | 90.0° | 119.9° |
| C15 | C14 | H17 | H18 | 90.0° | 120.1° |
| C14 | C15 | H19 | H20 | 90.0° | 120.1° |
| C15 | N4 | C7 | H8 | 90.0° | 73.6° |
| C15 | N4 | C7 | H12 | 90.0° | 166.4° |
| C15 | N4 | C9 | H13 | 90.0° | 61.2° |
| C15 | N4 | C9 | H14 | 90.0° | 178.6° |
| N4 | C15 | C14 | H17 | 90.0° | 176.8° |
| N4 | C15 | C14 | H18 | 90.0° | 63.1° |
| N4 | C15 | H19 | H20 | 90.0° | 120.2° |
| H13 | C9 | C10 | H15 | 90.0° | 56.9° |
| H13 | C9 | C10 | H16 | 90.0° | 177.0° |
| H14 | C9 | C10 | H15 | 90.0° | 63.3° |
| H14 | C9 | C10 | H16 | 90.0° | 56.8° |
| H17 | C14 | C15 | H19 | 90.0° | 63.3° |
| H17 | C14 | C15 | H20 | 90.0° | 56.8° |
| H18 | C14 | C15 | H19 | 90.0° | 56.9° |
| H18 | C14 | C15 | H20 | 90.0° | 177.0° |
