HNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C4 | N1 | sing | 1.48Å | 1.47Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| N1 | C3 | sing | 1.49Å | 1.47Å | |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.41Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C11 | sing | 1.38Å | 1.41Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C17 | sing | 1.47Å | 1.49Å | |
| C11 | N3 | doub | 1.29Å | 1.32Å | |
| C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | S1 | sing | 1.67Å | 1.71Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | S1 | sing | 1.77Å | 1.77Å | |
| S1 | O2 | doub | 1.42Å | 1.47Å | |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C2 | 108.5° | 105.1° |
| C1 | C4 | N1 | 104.7° | 107.1° |
| C4 | C1 | H1 | 109.7° | 110.4° |
| C1 | C4 | H4 | 110.7° | 109.9° |
| C4 | C1 | H14 | 109.7° | 110.3° |
| C1 | C4 | H17 | 110.6° | 109.9° |
| C1 | C2 | C3 | 106.6° | 102.9° |
| C2 | C1 | H1 | 109.7° | 110.3° |
| C1 | C2 | H2 | 110.2° | 110.7° |
| C2 | C1 | H14 | 109.7° | 110.3° |
| C1 | C2 | H15 | 110.2° | 110.7° |
| C4 | N1 | C3 | 113.1° | 105.8° |
| C4 | N1 | C5 | 123.4° | 111.0° |
| N1 | C4 | H4 | 110.6° | 109.9° |
| N1 | C4 | H17 | 110.6° | 109.9° |
| C2 | C3 | N1 | 106.0° | 103.2° |
| C3 | C2 | H2 | 110.2° | 110.7° |
| C2 | C3 | H3 | 110.3° | 110.7° |
| C3 | C2 | H15 | 110.2° | 110.7° |
| C2 | C3 | H16 | 110.3° | 110.6° |
| C3 | N1 | C5 | 123.5° | 111.0° |
| N1 | C3 | H3 | 110.3° | 110.7° |
| N1 | C3 | H16 | 110.3° | 110.8° |
| N1 | C5 | C6 | 120.6° | 120.1° |
| N1 | C5 | C10 | 121.1° | 120.1° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C6 | C5 | C10 | 118.3° | 119.8° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.2° |
| C7 | C6 | H5 | 119.8° | 120.0° |
| C6 | C7 | H6 | 119.6° | 119.9° |
| C5 | C10 | N2 | 121.5° | 120.1° |
| C5 | C10 | C9 | 122.1° | 119.8° |
| C7 | C8 | C9 | 118.9° | 120.2° |
| C8 | C7 | H6 | 119.7° | 119.9° |
| C7 | C8 | H7 | 120.6° | 119.9° |
| N2 | C10 | C9 | 116.2° | 120.1° |
| C10 | N2 | C11 | 124.4° | 120.0° |
| C10 | N2 | H9 | 117.8° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.0° |
| C10 | C9 | H8 | 120.3° | 120.0° |
| C9 | C8 | H7 | 120.5° | 119.9° |
| C8 | C9 | H8 | 120.3° | 120.0° |
| N2 | C11 | C17 | 117.3° | 120.5° |
| N2 | C11 | N3 | 125.1° | 120.5° |
| C11 | N2 | H9 | 117.8° | 120.0° |
| C15 | C16 | C17 | 118.6° | 120.3° |
| C16 | C15 | C14 | 120.2° | 121.0° |
| C16 | C15 | H12 | 119.9° | 119.5° |
| C15 | C16 | H13 | 120.7° | 119.9° |
| C16 | C17 | C11 | 129.5° | 130.5° |
| C16 | C17 | C12 | 120.5° | 117.5° |
| C17 | C16 | H13 | 120.7° | 119.8° |
| C15 | C14 | C13 | 121.4° | 119.5° |
| C15 | C14 | H11 | 119.3° | 120.3° |
| C14 | C15 | H12 | 119.9° | 119.5° |
| C17 | C11 | N3 | 117.5° | 119.1° |
| C11 | C17 | C12 | 109.9° | 112.0° |
| C11 | N3 | S1 | 108.4° | 106.2° |
| C17 | C12 | C13 | 122.6° | 122.1° |
| C17 | C12 | S1 | 108.2° | 103.2° |
| N3 | S1 | C12 | 95.5° | 99.6° |
| N3 | S1 | O2 | 111.1° | 107.6° |
| N3 | S1 | O1 | 110.4° | 107.5° |
| C14 | C13 | C12 | 116.7° | 119.7° |
| C14 | C13 | H10 | 121.6° | 120.2° |
| C13 | C14 | H11 | 119.3° | 120.2° |
| C13 | C12 | S1 | 129.1° | 134.8° |
| C12 | C13 | H10 | 121.7° | 120.1° |
| C12 | S1 | O2 | 109.7° | 107.6° |
| C12 | S1 | O1 | 112.1° | 107.6° |
| O2 | S1 | O1 | 116.2° | 124.2° |
| H1 | C1 | H14 | 109.5° | 110.3° |
| H2 | C2 | H15 | 109.5° | 110.8° |
| H3 | C3 | H16 | 109.5° | 110.6° |
| H4 | C4 | H17 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C2 | H1 | 119.8° | 119.0° |
| C4 | C1 | C2 | H14 | 119.8° | 118.9° |
| C1 | C4 | N1 | H4 | 119.3° | 119.4° |
| C1 | C4 | N1 | H17 | 119.2° | 119.3° |
| C4 | C1 | C2 | C3 | 7.6° | 21.9° |
| C1 | C4 | N1 | C3 | 9.3° | 25.3° |
| C1 | C4 | N1 | C5 | 168.6° | 145.8° |
| C4 | C1 | H1 | H14 | 120.4° | 122.2° |
| C4 | C1 | C2 | H2 | 111.9° | 96.4° |
| C1 | C4 | H4 | H17 | 122.2° | 121.2° |
| C4 | C1 | C2 | H15 | 127.2° | 140.3° |
| C2 | C1 | C4 | N1 | 10.2° | 1.2° |
| C1 | C2 | C3 | H2 | 119.6° | 118.3° |
| C1 | C2 | C3 | H15 | 119.6° | 118.4° |
| C1 | C2 | C3 | N1 | 2.0° | 37.4° |
| C2 | C1 | H1 | H14 | 120.5° | 122.1° |
| C1 | C2 | H2 | H15 | 121.3° | 123.3° |
| C1 | C2 | C3 | H3 | 121.4° | 155.9° |
| C2 | C1 | C4 | H4 | 129.4° | 118.1° |
| C1 | C2 | C3 | H16 | 117.5° | 81.2° |
| C2 | C1 | C4 | H17 | 109.0° | 120.6° |
| C4 | N1 | C3 | C2 | 4.7° | 39.2° |
| C4 | N1 | C3 | C5 | 177.9° | 120.6° |
| C4 | N1 | C5 | C6 | 52.0° | 116.7° |
| C4 | N1 | C5 | C10 | 130.2° | 63.6° |
| N1 | C4 | C1 | H1 | 130.0° | 120.1° |
| C4 | N1 | C3 | H3 | 114.7° | 157.6° |
| N1 | C4 | H4 | H17 | 122.2° | 121.2° |
| N1 | C4 | C1 | H14 | 109.7° | 117.7° |
| C4 | N1 | C3 | H16 | 124.1° | 79.3° |
| C2 | C3 | N1 | H3 | 119.4° | 118.5° |
| C2 | C3 | N1 | H16 | 119.4° | 118.5° |
| C2 | C3 | N1 | C5 | 173.2° | 159.7° |
| C3 | C2 | C1 | H1 | 127.4° | 97.0° |
| C3 | C2 | H2 | H15 | 121.3° | 123.2° |
| C2 | C3 | H3 | H16 | 121.6° | 122.9° |
| C3 | C2 | C1 | H14 | 112.2° | 140.9° |
| C3 | N1 | C5 | C6 | 125.7° | 0.7° |
| C3 | N1 | C5 | C10 | 52.1° | 179.0° |
| N1 | C3 | C2 | H2 | 117.6° | 81.0° |
| N1 | C3 | H3 | H16 | 121.6° | 123.2° |
| C3 | N1 | C4 | H4 | 128.6° | 94.1° |
| N1 | C3 | C2 | H15 | 121.5° | 155.7° |
| C3 | N1 | C4 | H17 | 109.9° | 144.6° |
| N1 | C5 | C6 | C10 | 177.9° | 179.7° |
| N1 | C5 | C6 | C7 | 176.4° | 179.7° |
| N1 | C5 | C10 | N2 | 4.3° | 0.3° |
| N1 | C5 | C10 | C9 | 179.6° | 179.7° |
| C5 | N1 | C3 | H3 | 67.3° | 81.8° |
| C5 | N1 | C4 | H4 | 49.4° | 26.5° |
| N1 | C5 | C6 | H5 | 3.7° | 0.2° |
| C5 | N1 | C3 | H16 | 53.8° | 41.2° |
| C5 | N1 | C4 | H17 | 72.1° | 94.8° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 4.2° | 0.0° |
| C6 | C5 | C10 | N2 | 177.9° | 180.0° |
| C6 | C5 | C10 | C9 | 2.6° | 0.0° |
| C5 | C6 | C7 | H6 | 175.8° | 180.0° |
| C7 | C6 | C5 | C10 | 1.5° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.8° | 0.0° |
| C6 | C7 | C8 | H7 | 177.2° | 180.0° |
| C5 | C10 | N2 | C9 | 175.6° | 180.0° |
| C5 | C10 | C9 | C8 | 3.9° | 0.0° |
| C5 | C10 | N2 | C11 | 174.3° | 159.6° |
| C10 | C5 | C6 | H5 | 178.5° | 180.0° |
| C5 | C10 | C9 | H8 | 176.1° | 180.0° |
| C5 | C10 | N2 | H9 | 5.7° | 20.4° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 175.8° | 180.0° |
| C7 | C8 | C9 | H8 | 178.8° | 180.0° |
| N2 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | N2 | C11 | H9 | 180.0° | 180.0° |
| C10 | N2 | C11 | C17 | 149.6° | 172.9° |
| C10 | N2 | C11 | N3 | 26.9° | 6.8° |
| N2 | C10 | C9 | H8 | 0.6° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 1.3° | 20.4° |
| C10 | C9 | C8 | H7 | 178.8° | 180.0° |
| C9 | C10 | N2 | H9 | 178.7° | 159.6° |
| C9 | C8 | C7 | H6 | 177.2° | 180.0° |
| N2 | C11 | C17 | C16 | 6.0° | 0.0° |
| N2 | C11 | C17 | N3 | 176.8° | 179.7° |
| N2 | C11 | C17 | C12 | 177.3° | 180.0° |
| N2 | C11 | N3 | S1 | 176.1° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 179.8° |
| C16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C11 | 178.7° | 179.8° |
| C15 | C16 | C17 | C12 | 2.4° | 0.2° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C16 | C15 | C14 | H11 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 1.7° | 0.2° |
| C16 | C17 | C11 | C12 | 176.7° | 180.0° |
| C16 | C17 | C11 | N3 | 170.8° | 179.7° |
| C16 | C17 | C12 | C13 | 1.2° | 0.2° |
| C16 | C17 | C12 | S1 | 175.7° | 179.9° |
| C17 | C16 | C15 | H12 | 178.3° | 179.9° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C15 | C14 | C13 | H10 | 178.9° | 180.0° |
| C14 | C15 | C16 | H13 | 178.2° | 180.0° |
| C17 | C11 | N3 | S1 | 7.4° | 0.3° |
| C11 | C17 | C12 | C13 | 178.3° | 179.9° |
| C11 | C17 | C12 | S1 | 1.3° | 0.1° |
| C17 | C11 | N2 | H9 | 30.4° | 7.1° |
| C11 | C17 | C16 | H13 | 1.3° | 0.0° |
| N3 | C11 | C17 | C12 | 5.9° | 0.3° |
| C11 | N3 | S1 | C12 | 5.4° | 0.2° |
| C11 | N3 | S1 | O2 | 119.0° | 111.9° |
| C11 | N3 | S1 | O1 | 110.6° | 112.2° |
| N3 | C11 | N2 | H9 | 153.1° | 173.2° |
| C17 | C12 | S1 | N3 | 2.2° | 0.1° |
| C17 | C12 | C13 | C14 | 0.5° | 0.0° |
| C17 | C12 | C13 | S1 | 176.2° | 179.9° |
| C17 | C12 | S1 | O2 | 117.0° | 112.0° |
| C17 | C12 | S1 | O1 | 112.4° | 112.0° |
| C17 | C12 | C13 | H10 | 179.5° | 179.9° |
| C12 | C17 | C16 | H13 | 177.6° | 180.0° |
| N3 | S1 | C12 | C13 | 174.5° | 180.0° |
| N3 | S1 | C12 | O2 | 114.8° | 112.1° |
| N3 | S1 | C12 | O1 | 114.7° | 111.9° |
| N3 | S1 | O2 | O1 | 127.3° | 126.7° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | S1 | 176.8° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C12 | S1 | O2 | 59.7° | 67.9° |
| C13 | C12 | S1 | O1 | 70.9° | 68.0° |
| C12 | C13 | C14 | H11 | 178.9° | 179.9° |
| C12 | S1 | O2 | O1 | 128.4° | 126.8° |
| S1 | C12 | C13 | H10 | 3.3° | 0.0° |
| H1 | C1 | C2 | H2 | 7.9° | 144.7° |
| H1 | C1 | C4 | H4 | 110.7° | 0.8° |
| H1 | C1 | C2 | H15 | 113.0° | 21.4° |
| H1 | C1 | C4 | H17 | 10.8° | 120.5° |
| H2 | C2 | C3 | H3 | 1.9° | 37.5° |
| H2 | C2 | C1 | H14 | 128.2° | 22.5° |
| H2 | C2 | C3 | H16 | 123.0° | 160.4° |
| H3 | C3 | C2 | H15 | 119.0° | 85.8° |
| H4 | C4 | C1 | H14 | 9.6° | 122.9° |
| H5 | C6 | C7 | H6 | 4.3° | 0.1° |
| H6 | C7 | C8 | H7 | 2.8° | 0.0° |
| H7 | C8 | C9 | H8 | 1.1° | 0.0° |
| H10 | C13 | C14 | H11 | 1.1° | 0.1° |
| H11 | C14 | C15 | H12 | 0.0° | 0.0° |
| H12 | C15 | C16 | H13 | 1.8° | 0.2° |
| H14 | C1 | C2 | H15 | 7.3° | 100.8° |
| H14 | C1 | C4 | H17 | 131.1° | 1.7° |
| H15 | C2 | C3 | H16 | 2.1° | 37.1° |
