J3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| C6 | C3 | sing | 1.51Å | 1.48Å | |
| C6 | C11 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C1 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.40Å | 1.35Å | |
| C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N3 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C5 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C3 | 107.1° | 109.2° |
| O1 | C6 | C11 | 109.7° | 109.3° |
| O1 | C6 | H13 | 109.1° | 109.2° |
| C6 | O1 | H18 | 109.5° | 114.0° |
| O2 | C11 | C6 | 105.1° | 109.7° |
| O2 | C11 | C12 | 114.8° | 109.6° |
| O2 | C11 | H4 | 107.4° | 109.6° |
| C11 | O2 | H19 | 109.5° | 114.1° |
| C3 | C6 | C11 | 114.6° | 110.5° |
| C6 | C3 | C2 | 119.5° | 119.0° |
| C6 | C3 | C4 | 122.3° | 121.7° |
| C3 | C6 | H13 | 108.5° | 109.3° |
| C6 | C11 | C12 | 116.8° | 108.8° |
| C6 | C11 | H4 | 106.1° | 109.6° |
| C11 | C6 | H13 | 107.8° | 109.3° |
| C3 | C2 | C1 | 120.1° | 120.6° |
| C2 | C3 | C4 | 118.2° | 119.2° |
| C3 | C2 | H12 | 120.0° | 119.7° |
| C2 | C1 | N1 | 120.6° | 120.8° |
| C2 | C1 | H11 | 119.7° | 119.7° |
| C1 | C2 | H12 | 120.0° | 119.7° |
| C3 | C4 | N3 | 121.2° | 121.2° |
| C3 | C4 | C5 | 119.4° | 119.5° |
| C11 | C12 | N3 | 112.6° | 107.7° |
| C11 | C12 | C13 | 119.9° | 109.8° |
| C12 | C11 | H4 | 106.1° | 109.6° |
| C11 | C12 | H5 | 105.5° | 109.8° |
| C1 | N1 | C5 | 119.8° | 120.3° |
| C1 | N1 | C8 | 132.1° | 132.7° |
| N1 | C1 | H11 | 119.7° | 119.6° |
| N3 | C4 | C5 | 119.4° | 119.3° |
| C4 | N3 | C12 | 120.5° | 119.0° |
| C4 | N3 | H17 | 106.6° | 120.5° |
| C4 | C5 | N1 | 121.9° | 119.6° |
| C4 | C5 | N2 | 129.6° | 132.3° |
| C5 | N1 | C8 | 108.0° | 107.0° |
| N1 | C5 | N2 | 108.5° | 108.1° |
| N1 | C8 | C10 | 127.9° | 126.4° |
| N1 | C8 | C7 | 108.2° | 107.2° |
| C17 | C18 | C13 | 121.7° | 120.0° |
| C18 | C17 | C16 | 121.4° | 120.0° |
| C18 | C17 | H9 | 119.3° | 120.0° |
| C17 | C18 | H10 | 119.2° | 120.0° |
| C18 | C13 | C12 | 124.8° | 120.0° |
| C18 | C13 | C14 | 116.4° | 120.0° |
| C13 | C18 | H10 | 119.2° | 120.0° |
| N3 | C12 | C13 | 105.1° | 109.8° |
| N3 | C12 | H5 | 106.7° | 109.8° |
| C12 | N3 | H17 | 106.7° | 120.5° |
| C12 | C13 | C14 | 118.8° | 120.0° |
| C13 | C12 | H5 | 106.1° | 109.9° |
| C5 | N2 | C7 | 109.4° | 109.1° |
| C17 | C16 | C15 | 117.5° | 120.0° |
| C17 | C16 | H8 | 121.2° | 120.1° |
| C16 | C17 | H9 | 119.3° | 120.0° |
| C13 | C14 | C15 | 122.3° | 120.0° |
| C13 | C14 | H6 | 118.8° | 120.0° |
| C10 | C8 | C7 | 123.8° | 126.4° |
| C8 | C10 | H1 | 109.5° | 109.5° |
| C8 | C10 | H2 | 109.4° | 109.5° |
| C8 | C10 | H3 | 109.5° | 109.5° |
| C8 | C7 | N2 | 105.8° | 108.6° |
| C8 | C7 | C9 | 127.7° | 125.8° |
| N2 | C7 | C9 | 126.5° | 125.7° |
| C7 | C9 | H14 | 109.5° | 109.5° |
| C7 | C9 | H15 | 109.5° | 109.5° |
| C7 | C9 | H16 | 109.5° | 109.4° |
| C16 | C15 | C14 | 120.7° | 120.0° |
| C16 | C15 | H7 | 119.7° | 120.0° |
| C15 | C16 | H8 | 121.3° | 120.0° |
| C15 | C14 | H6 | 118.8° | 120.0° |
| C14 | C15 | H7 | 119.6° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C11 | O2 | 110.5° | 170.9° |
| O1 | C6 | C3 | C11 | 122.0° | 120.3° |
| O1 | C6 | C3 | H13 | 117.6° | 119.4° |
| O1 | C6 | C11 | H13 | 118.7° | 119.5° |
| O1 | C6 | C3 | C2 | 44.2° | 80.3° |
| O1 | C6 | C3 | C4 | 136.0° | 99.5° |
| O1 | C6 | C11 | C12 | 121.1° | 69.2° |
| O1 | C6 | C11 | H4 | 3.1° | 50.6° |
| O2 | C11 | C6 | C3 | 129.0° | 68.9° |
| O2 | C11 | C6 | C12 | 128.5° | 119.8° |
| O2 | C11 | C6 | H4 | 113.6° | 120.4° |
| O2 | C11 | C12 | H4 | 118.4° | 120.3° |
| O2 | C11 | C12 | N3 | 99.1° | 57.5° |
| O2 | C11 | C12 | C13 | 25.4° | 62.1° |
| O2 | C11 | C12 | H5 | 144.8° | 177.1° |
| O2 | C11 | C6 | H13 | 8.2° | 51.4° |
| C3 | C6 | C11 | H13 | 120.8° | 120.3° |
| C6 | C3 | C2 | C4 | 179.9° | 179.8° |
| C6 | C3 | C2 | C1 | 179.7° | 179.3° |
| C3 | C6 | C11 | C12 | 0.6° | 51.0° |
| C6 | C3 | C4 | N3 | 0.3° | 0.7° |
| C6 | C3 | C4 | C5 | 179.3° | 179.2° |
| C3 | C6 | C11 | H4 | 117.4° | 170.8° |
| C6 | C3 | C2 | H12 | 0.3° | 0.6° |
| C3 | C6 | O1 | H18 | 180.0° | 60.0° |
| C11 | C6 | C3 | C2 | 166.1° | 159.4° |
| C11 | C6 | C3 | C4 | 14.0° | 20.8° |
| C6 | C11 | C12 | H4 | 118.0° | 119.8° |
| C6 | C11 | C12 | N3 | 24.5° | 62.4° |
| C6 | C11 | C12 | C13 | 149.0° | 178.0° |
| C6 | C11 | C12 | H5 | 91.5° | 57.1° |
| C11 | C6 | O1 | H18 | 55.0° | 178.9° |
| C6 | C11 | O2 | H19 | 180.0° | 60.6° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 0.1° | 0.2° |
| C2 | C3 | C4 | N3 | 179.6° | 179.5° |
| C2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C3 | C2 | C1 | H11 | 179.9° | 179.9° |
| C2 | C3 | C6 | H13 | 73.4° | 39.1° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C1 | N1 | H11 | 180.0° | 180.0° |
| C2 | C1 | N1 | C5 | 0.2° | 0.1° |
| C2 | C1 | N1 | C8 | 179.3° | 179.8° |
| C3 | C4 | N3 | C5 | 179.6° | 180.0° |
| C3 | C4 | C5 | N1 | 0.7° | 0.3° |
| C3 | C4 | N3 | C12 | 30.4° | 13.5° |
| C3 | C4 | C5 | N2 | 179.2° | 179.8° |
| C4 | C3 | C2 | H12 | 179.6° | 179.6° |
| C4 | C3 | C6 | H13 | 106.4° | 141.1° |
| C3 | C4 | N3 | H17 | 152.0° | 166.4° |
| C11 | C12 | N3 | C4 | 41.4° | 44.3° |
| C11 | C12 | C13 | C18 | 38.5° | 80.3° |
| C11 | C12 | N3 | C13 | 132.3° | 119.5° |
| C11 | C12 | N3 | H5 | 115.3° | 119.5° |
| C11 | C12 | C13 | H5 | 119.2° | 120.8° |
| C11 | C12 | C13 | C14 | 144.3° | 100.0° |
| C12 | C11 | C6 | H13 | 120.3° | 171.3° |
| C11 | C12 | N3 | H17 | 162.9° | 135.7° |
| C12 | C11 | O2 | H19 | 50.3° | 179.9° |
| C1 | N1 | C5 | C4 | 0.2° | 0.0° |
| C1 | N1 | C5 | C8 | 179.6° | 179.9° |
| C1 | N1 | C5 | N2 | 179.7° | 180.0° |
| C1 | N1 | C8 | C10 | 1.0° | 0.0° |
| C1 | N1 | C8 | C7 | 179.4° | 180.0° |
| N1 | C1 | C2 | H12 | 179.9° | 179.9° |
| N3 | C4 | C5 | N1 | 179.7° | 179.7° |
| C4 | N3 | C12 | H17 | 121.5° | 180.0° |
| C4 | N3 | C12 | C13 | 173.6° | 163.8° |
| N3 | C4 | C5 | N2 | 0.4° | 0.2° |
| C4 | N3 | C12 | H5 | 73.9° | 75.3° |
| C4 | C5 | N1 | N2 | 179.9° | 179.9° |
| C4 | C5 | N1 | C8 | 179.8° | 179.9° |
| C5 | C4 | N3 | C12 | 149.2° | 166.4° |
| C4 | C5 | N2 | C7 | 179.6° | 180.0° |
| C5 | C4 | N3 | H17 | 27.6° | 13.6° |
| C5 | N1 | C8 | C10 | 179.4° | 179.8° |
| C5 | N1 | C8 | C7 | 0.1° | 0.2° |
| N1 | C5 | N2 | C7 | 0.3° | 0.1° |
| C5 | N1 | C1 | H11 | 179.8° | 179.9° |
| C8 | N1 | C5 | N2 | 0.1° | 0.2° |
| N1 | C8 | C10 | C7 | 179.5° | 180.0° |
| N1 | C8 | C7 | N2 | 0.3° | 0.1° |
| N1 | C8 | C7 | C9 | 179.6° | 179.9° |
| N1 | C8 | C10 | H1 | 89.7° | 90.0° |
| N1 | C8 | C10 | H2 | 150.3° | 30.0° |
| N1 | C8 | C10 | H3 | 30.3° | 150.0° |
| C8 | N1 | C1 | H11 | 0.7° | 0.3° |
| C17 | C18 | C13 | H10 | 180.0° | 179.4° |
| C17 | C18 | C13 | C12 | 178.9° | 179.7° |
| C18 | C17 | C16 | H9 | 180.0° | 179.8° |
| C17 | C18 | C13 | C14 | 1.6° | 0.6° |
| C18 | C17 | C16 | C15 | 0.8° | 0.3° |
| C18 | C17 | C16 | H8 | 179.3° | 179.7° |
| C18 | C13 | C12 | N3 | 89.5° | 37.9° |
| C18 | C13 | C12 | C14 | 177.3° | 179.7° |
| C13 | C18 | C17 | C16 | 1.3° | 0.5° |
| C18 | C13 | C14 | C15 | 1.6° | 0.3° |
| C18 | C13 | C12 | H5 | 157.7° | 158.8° |
| C18 | C13 | C14 | H6 | 178.4° | 179.7° |
| C13 | C18 | C17 | H9 | 178.7° | 179.7° |
| N3 | C12 | C13 | H5 | 112.9° | 120.9° |
| N3 | C12 | C13 | C14 | 87.8° | 141.8° |
| N3 | C12 | C11 | H4 | 142.5° | 177.8° |
| C12 | C13 | C14 | C15 | 179.1° | 180.0° |
| C13 | C12 | C11 | H4 | 93.0° | 58.3° |
| C12 | C13 | C14 | H6 | 0.9° | 0.0° |
| C12 | C13 | C18 | H10 | 1.1° | 0.3° |
| C13 | C12 | N3 | H17 | 64.8° | 16.2° |
| C5 | N2 | C7 | C8 | 0.4° | 0.0° |
| C5 | N2 | C7 | C9 | 179.7° | 180.0° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.7° | 0.0° |
| C17 | C16 | C15 | H7 | 179.3° | 180.0° |
| C16 | C17 | C18 | H10 | 178.8° | 180.0° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | H5 | 25.1° | 20.9° |
| C13 | C14 | C15 | H7 | 178.8° | 180.0° |
| C14 | C13 | C18 | H10 | 178.4° | 180.0° |
| C10 | C8 | C7 | N2 | 179.3° | 179.9° |
| C10 | C8 | C7 | C9 | 0.0° | 0.0° |
| C8 | C10 | H1 | H2 | 120.0° | 120.0° |
| C8 | C10 | H1 | H3 | 120.0° | 120.0° |
| C8 | C10 | H2 | H3 | 120.0° | 120.0° |
| C8 | C7 | N2 | C9 | 179.3° | 179.9° |
| C7 | C8 | C10 | H1 | 89.8° | 90.0° |
| C7 | C8 | C10 | H2 | 30.2° | 150.0° |
| C7 | C8 | C10 | H3 | 150.2° | 30.0° |
| C8 | C7 | C9 | H14 | 179.1° | 90.0° |
| C8 | C7 | C9 | H15 | 60.9° | 150.0° |
| C8 | C7 | C9 | H16 | 59.1° | 30.0° |
| N2 | C7 | C9 | H14 | 0.0° | 90.1° |
| N2 | C7 | C9 | H15 | 120.0° | 29.9° |
| N2 | C7 | C9 | H16 | 120.0° | 149.9° |
| C7 | C9 | H14 | H15 | 120.0° | 120.1° |
| C7 | C9 | H14 | H16 | 120.0° | 120.0° |
| C7 | C9 | H15 | H16 | 120.0° | 120.0° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | H6 | 178.8° | 180.0° |
| C15 | C16 | C17 | H9 | 179.2° | 180.0° |
| C14 | C15 | C16 | H8 | 179.3° | 180.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C12 | H5 | 26.5° | 62.6° |
| H4 | C11 | C6 | H13 | 121.8° | 68.9° |
| H4 | C11 | O2 | H19 | 67.3° | 59.8° |
| H5 | C12 | N3 | H17 | 47.6° | 104.8° |
| H6 | C14 | C15 | H7 | 1.2° | 0.1° |
| H7 | C15 | C16 | H8 | 0.7° | 0.0° |
| H8 | C16 | C17 | H9 | 0.8° | 0.1° |
| H9 | C17 | C18 | H10 | 1.3° | 0.3° |
| H11 | C1 | C2 | H12 | 0.1° | 0.0° |
| H13 | C6 | O1 | H18 | 62.8° | 59.4° |
| H14 | C9 | H15 | H16 | 120.0° | 120.0° |
