HJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | N2 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C6 | S1 | sing | 1.82Å | 1.71Å | |
| C6 | N5 | sing | 1.47Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| S1 | C2 | sing | 1.82Å | 1.69Å | |
| C2 | C3 | sing | 1.50Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N5 | C4 | sing | 1.39Å | 1.45Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C4 | C13 | sing | 1.47Å | 1.50Å | |
| C4 | C3 | doub | 1.31Å | 1.23Å | |
| C13 | O14 | sing | 1.35Å | 1.25Å | |
| C13 | O15 | doub | 1.22Å | 1.25Å | |
| O14 | H21 | sing | 0.97Å | 0.95Å | |
| C3 | C81 | sing | 1.51Å | 1.54Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | C9 | sing | 1.35Å | 1.47Å | |
| C81 | H15 | sing | 1.09Å | 1.10Å | |
| C81 | H16 | sing | 1.09Å | 1.10Å | |
| C81 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | O5 | doub | 1.21Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H61 | sing | 1.09Å | 1.10Å | |
| C10 | H71 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | C131 | sing | 1.53Å | 1.54Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C131 | C14 | sing | 1.53Å | 1.54Å | |
| C131 | H12 | sing | 1.09Å | 1.10Å | |
| C131 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | sing | 1.34Å | 1.43Å | |
| C15 | O7 | doub | 1.21Å | 1.43Å | |
| N3 | H18 | sing | 1.01Å | 1.00Å | |
| N3 | H19 | sing | 1.01Å | 1.00Å | |
| O6 | H20 | sing | 0.97Å | 0.95Å | |
| C8 | O4 | sing | 1.34Å | 1.43Å | |
| C8 | O9 | doub | 1.21Å | 1.43Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H7 | C7 | C6 | 112.5° | 109.5° |
| H7 | C7 | N2 | 107.7° | 109.5° |
| H7 | C7 | C8 | 108.5° | 109.5° |
| C6 | C7 | N2 | 108.3° | 109.5° |
| C6 | C7 | C8 | 107.5° | 109.5° |
| C7 | C6 | S1 | 110.5° | 109.9° |
| C7 | C6 | N5 | 108.7° | 109.9° |
| C7 | C6 | H6 | 109.2° | 109.9° |
| N2 | C7 | C8 | 112.3° | 109.4° |
| C7 | N2 | H5 | 120.0° | 120.1° |
| C7 | N2 | C9 | 120.0° | 120.0° |
| C7 | C8 | O4 | 109.5° | 120.0° |
| C7 | C8 | O9 | 109.4° | 120.0° |
| S1 | C6 | N5 | 109.2° | 107.1° |
| S1 | C6 | H6 | 108.7° | 109.9° |
| C6 | S1 | C2 | 107.3° | 101.2° |
| N5 | C6 | H6 | 110.5° | 110.0° |
| C6 | N5 | C4 | 113.4° | 120.9° |
| C6 | N5 | HN5 | 108.2° | 119.6° |
| S1 | C2 | C3 | 105.9° | 109.4° |
| S1 | C2 | H2 | 110.7° | 109.5° |
| S1 | C2 | H4 | 111.4° | 109.5° |
| C3 | C2 | H2 | 110.7° | 109.5° |
| C3 | C2 | H4 | 111.5° | 109.5° |
| C2 | C3 | C4 | 119.3° | 125.7° |
| C2 | C3 | C81 | 120.4° | 117.1° |
| H2 | C2 | H4 | 106.8° | 109.5° |
| C4 | N5 | HN5 | 108.2° | 119.5° |
| N5 | C4 | C13 | 117.2° | 116.4° |
| N5 | C4 | C3 | 120.5° | 127.3° |
| C13 | C4 | C3 | 122.3° | 116.3° |
| C4 | C13 | O14 | 118.7° | 120.0° |
| C4 | C13 | O15 | 118.7° | 120.0° |
| C4 | C3 | C81 | 120.3° | 117.2° |
| O14 | C13 | O15 | 122.7° | 120.0° |
| C13 | O14 | H21 | 109.5° | 117.0° |
| C3 | C81 | H15 | 109.5° | 109.5° |
| C3 | C81 | H16 | 109.5° | 109.5° |
| C3 | C81 | H17 | 109.5° | 109.5° |
| H5 | N2 | C9 | 120.0° | 119.9° |
| N2 | C9 | C10 | 109.5° | 120.0° |
| N2 | C9 | O5 | 109.5° | 120.0° |
| H15 | C81 | H16 | 109.5° | 109.5° |
| H15 | C81 | H17 | 109.5° | 109.4° |
| H16 | C81 | H17 | 109.5° | 109.5° |
| C10 | C9 | O5 | 109.5° | 120.0° |
| C9 | C10 | C11 | 109.4° | 109.5° |
| C9 | C10 | H61 | 109.5° | 109.5° |
| C9 | C10 | H71 | 109.5° | 109.4° |
| C11 | C10 | H61 | 109.5° | 109.5° |
| C11 | C10 | H71 | 109.5° | 109.4° |
| C10 | C11 | C12 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.4° | 109.5° |
| H61 | C10 | H71 | 109.4° | 109.5° |
| C12 | C11 | H8 | 109.5° | 109.5° |
| C12 | C11 | H9 | 109.5° | 109.5° |
| C11 | C12 | C131 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.4° | 109.5° |
| C11 | C12 | H11 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| C131 | C12 | H10 | 109.5° | 109.4° |
| C131 | C12 | H11 | 109.5° | 109.5° |
| C12 | C131 | C14 | 109.5° | 109.5° |
| C12 | C131 | H12 | 109.5° | 109.4° |
| C12 | C131 | H13 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| C14 | C131 | H12 | 109.5° | 109.5° |
| C14 | C131 | H13 | 109.4° | 109.5° |
| C131 | C14 | C15 | 109.5° | 109.5° |
| C131 | C14 | N3 | 109.5° | 109.5° |
| C131 | C14 | H14 | 109.4° | 109.5° |
| H12 | C131 | H13 | 109.5° | 109.4° |
| C15 | C14 | N3 | 109.5° | 109.5° |
| C15 | C14 | H14 | 109.4° | 109.5° |
| C14 | C15 | O6 | 109.5° | 120.0° |
| C14 | C15 | O7 | 109.4° | 120.0° |
| N3 | C14 | H14 | 109.5° | 109.4° |
| C14 | N3 | H18 | 109.5° | 111.0° |
| C14 | N3 | H19 | 109.5° | 111.0° |
| O6 | C15 | O7 | 109.5° | 120.0° |
| C15 | O6 | H20 | 109.5° | 117.0° |
| H18 | N3 | H19 | 109.4° | 111.0° |
| O4 | C8 | O9 | 109.5° | 120.0° |
| C8 | O4 | H22 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H7 | C7 | C6 | N2 | 119.0° | 120.0° |
| H7 | C7 | C6 | C8 | 119.4° | 120.0° |
| H7 | C7 | N2 | C8 | 119.5° | 120.0° |
| H7 | C7 | C6 | S1 | 153.9° | 180.0° |
| H7 | C7 | C6 | N5 | 34.1° | 62.3° |
| H7 | C7 | C6 | H6 | 86.6° | 58.9° |
| H7 | C7 | N2 | H5 | 112.2° | 145.0° |
| H7 | C7 | N2 | C9 | 67.9° | 35.0° |
| H7 | C7 | C8 | O4 | 69.9° | 60.0° |
| H7 | C7 | C8 | O9 | 170.1° | 120.0° |
| C6 | C7 | N2 | C8 | 118.6° | 120.0° |
| C7 | C6 | S1 | N5 | 119.5° | 119.4° |
| C7 | C6 | S1 | H6 | 119.8° | 121.1° |
| C7 | C6 | N5 | H6 | 119.9° | 121.2° |
| C7 | C6 | S1 | C2 | 115.9° | 175.7° |
| C7 | C6 | N5 | C4 | 167.1° | 164.1° |
| C7 | C6 | N5 | HN5 | 47.1° | 15.9° |
| C6 | C7 | N2 | H5 | 9.8° | 24.9° |
| C6 | C7 | N2 | C9 | 170.2° | 155.0° |
| C6 | C7 | C8 | O4 | 52.1° | 60.0° |
| C6 | C7 | C8 | O9 | 67.9° | 120.0° |
| N2 | C7 | C6 | S1 | 87.2° | 60.0° |
| N2 | C7 | C6 | N5 | 153.1° | 177.7° |
| N2 | C7 | C6 | H6 | 32.4° | 61.1° |
| C7 | N2 | H5 | C9 | 180.0° | 180.0° |
| C7 | N2 | C9 | C10 | 65.7° | 180.0° |
| C7 | N2 | C9 | O5 | 174.3° | 0.1° |
| N2 | C7 | C8 | O4 | 171.1° | 179.9° |
| N2 | C7 | C8 | O9 | 51.1° | 0.0° |
| C8 | C7 | C6 | S1 | 34.4° | 60.0° |
| C8 | C7 | C6 | N5 | 85.4° | 57.7° |
| C8 | C7 | C6 | H6 | 154.0° | 178.9° |
| C8 | C7 | N2 | H5 | 128.4° | 95.0° |
| C8 | C7 | N2 | C9 | 51.6° | 85.0° |
| C7 | C8 | O4 | O9 | 120.0° | 179.9° |
| C7 | C8 | O4 | H22 | 120.0° | 180.0° |
| S1 | C6 | N5 | H6 | 119.6° | 119.4° |
| C6 | S1 | C2 | C3 | 48.5° | 45.1° |
| C6 | S1 | C2 | H2 | 168.5° | 74.8° |
| C6 | S1 | C2 | H4 | 72.9° | 165.1° |
| S1 | C6 | N5 | C4 | 46.5° | 44.7° |
| S1 | C6 | N5 | HN5 | 73.5° | 135.3° |
| N5 | C6 | S1 | C2 | 3.6° | 56.3° |
| C6 | N5 | C4 | HN5 | 120.0° | 180.0° |
| C6 | N5 | C4 | C13 | 123.8° | 165.2° |
| C6 | N5 | C4 | C3 | 57.3° | 14.7° |
| H6 | C6 | S1 | C2 | 124.2° | 63.2° |
| H6 | C6 | N5 | C4 | 73.1° | 74.7° |
| H6 | C6 | N5 | HN5 | 166.9° | 105.3° |
| S1 | C2 | C3 | H2 | 120.0° | 120.0° |
| S1 | C2 | C3 | H4 | 121.3° | 120.0° |
| S1 | C2 | H2 | H4 | 121.4° | 120.0° |
| S1 | C2 | C3 | C4 | 50.5° | 21.2° |
| S1 | C2 | C3 | C81 | 129.5° | 158.7° |
| C3 | C2 | H2 | H4 | 121.5° | 120.1° |
| C2 | C3 | C4 | N5 | 1.1° | 0.8° |
| C2 | C3 | C4 | C13 | 180.0° | 179.2° |
| C2 | C3 | C4 | C81 | 180.0° | 179.9° |
| C2 | C3 | C81 | H15 | 178.9° | 0.1° |
| C2 | C3 | C81 | H16 | 58.9° | 120.0° |
| C2 | C3 | C81 | H17 | 61.1° | 120.0° |
| H2 | C2 | C3 | C4 | 170.5° | 98.7° |
| H2 | C2 | C3 | C81 | 9.5° | 81.3° |
| H4 | C2 | C3 | C4 | 70.8° | 141.2° |
| H4 | C2 | C3 | C81 | 109.2° | 38.8° |
| N5 | C4 | C13 | C3 | 178.9° | 179.9° |
| N5 | C4 | C13 | O14 | 95.4° | 5.9° |
| N5 | C4 | C13 | O15 | 84.1° | 174.2° |
| N5 | C4 | C3 | C81 | 178.9° | 179.2° |
| HN5 | N5 | C4 | C13 | 116.2° | 14.8° |
| HN5 | N5 | C4 | C3 | 62.7° | 165.3° |
| C4 | C13 | O14 | O15 | 179.5° | 180.0° |
| C4 | C13 | O14 | H21 | 179.5° | 180.0° |
| C13 | C4 | C3 | C81 | 0.0° | 0.9° |
| C3 | C4 | C13 | O14 | 83.5° | 174.2° |
| C3 | C4 | C13 | O15 | 97.0° | 5.8° |
| C4 | C3 | C81 | H15 | 1.1° | 180.0° |
| C4 | C3 | C81 | H16 | 121.1° | 60.0° |
| C4 | C3 | C81 | H17 | 118.9° | 60.1° |
| O15 | C13 | O14 | H21 | 0.0° | 0.0° |
| C3 | C81 | H15 | H16 | 120.0° | 120.1° |
| C3 | C81 | H15 | H17 | 120.0° | 120.0° |
| C3 | C81 | H16 | H17 | 120.0° | 120.0° |
| H5 | N2 | C9 | C10 | 114.3° | 0.1° |
| H5 | N2 | C9 | O5 | 5.7° | 180.0° |
| N2 | C9 | C10 | O5 | 120.0° | 179.9° |
| N2 | C9 | C10 | C11 | 37.3° | 180.0° |
| N2 | C9 | C10 | H61 | 82.7° | 60.0° |
| N2 | C9 | C10 | H71 | 157.3° | 60.1° |
| H15 | C81 | H16 | H17 | 120.0° | 120.0° |
| C9 | C10 | C11 | H61 | 120.0° | 120.0° |
| C9 | C10 | C11 | H71 | 120.0° | 119.9° |
| C9 | C10 | H61 | H71 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 153.1° | 180.0° |
| C9 | C10 | C11 | H8 | 86.9° | 59.9° |
| C9 | C10 | C11 | H9 | 33.1° | 60.0° |
| O5 | C9 | C10 | C11 | 157.3° | 0.1° |
| O5 | C9 | C10 | H61 | 37.3° | 119.9° |
| O5 | C9 | C10 | H71 | 82.7° | 120.0° |
| C11 | C10 | H61 | H71 | 120.0° | 120.0° |
| C10 | C11 | C12 | H8 | 120.0° | 120.0° |
| C10 | C11 | C12 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | C131 | 159.1° | 180.0° |
| C10 | C11 | C12 | H10 | 39.1° | 60.0° |
| C10 | C11 | C12 | H11 | 80.9° | 60.0° |
| H61 | C10 | C11 | C12 | 33.1° | 60.0° |
| H61 | C10 | C11 | H8 | 153.1° | 180.0° |
| H61 | C10 | C11 | H9 | 86.9° | 60.0° |
| H71 | C10 | C11 | C12 | 86.9° | 60.0° |
| H71 | C10 | C11 | H8 | 33.1° | 60.0° |
| H71 | C10 | C11 | H9 | 153.2° | 180.0° |
| C12 | C11 | H8 | H9 | 120.0° | 120.0° |
| C11 | C12 | C131 | H10 | 120.0° | 120.0° |
| C11 | C12 | C131 | H11 | 120.0° | 120.0° |
| C11 | C12 | H10 | H11 | 120.0° | 120.0° |
| C11 | C12 | C131 | C14 | 168.9° | 180.0° |
| C11 | C12 | C131 | H12 | 48.9° | 60.0° |
| C11 | C12 | C131 | H13 | 71.1° | 59.9° |
| H8 | C11 | C12 | C131 | 80.8° | 60.0° |
| H8 | C11 | C12 | H10 | 159.1° | 180.0° |
| H8 | C11 | C12 | H11 | 39.2° | 60.0° |
| H9 | C11 | C12 | C131 | 39.2° | 60.0° |
| H9 | C11 | C12 | H10 | 80.9° | 60.0° |
| H9 | C11 | C12 | H11 | 159.2° | 180.0° |
| C131 | C12 | H10 | H11 | 120.0° | 120.0° |
| C12 | C131 | C14 | H12 | 120.0° | 120.0° |
| C12 | C131 | C14 | H13 | 120.0° | 120.1° |
| C12 | C131 | H12 | H13 | 120.0° | 120.0° |
| C12 | C131 | C14 | C15 | 172.0° | 175.0° |
| C12 | C131 | C14 | N3 | 68.0° | 65.0° |
| C12 | C131 | C14 | H14 | 52.0° | 54.9° |
| H10 | C12 | C131 | C14 | 71.1° | 60.0° |
| H10 | C12 | C131 | H12 | 168.9° | 180.0° |
| H10 | C12 | C131 | H13 | 48.9° | 60.1° |
| H11 | C12 | C131 | C14 | 48.9° | 60.0° |
| H11 | C12 | C131 | H12 | 71.1° | 60.0° |
| H11 | C12 | C131 | H13 | 168.9° | 180.0° |
| C14 | C131 | H12 | H13 | 120.0° | 120.0° |
| C131 | C14 | C15 | N3 | 120.0° | 120.0° |
| C131 | C14 | C15 | H14 | 120.0° | 120.0° |
| C131 | C14 | N3 | H14 | 120.0° | 120.0° |
| C131 | C14 | C15 | O6 | 63.9° | 80.0° |
| C131 | C14 | C15 | O7 | 56.0° | 100.0° |
| C131 | C14 | N3 | H18 | 13.6° | 176.0° |
| C131 | C14 | N3 | H19 | 133.6° | 60.0° |
| H12 | C131 | C14 | C15 | 52.0° | 55.0° |
| H12 | C131 | C14 | N3 | 172.0° | 175.0° |
| H12 | C131 | C14 | H14 | 68.0° | 65.0° |
| H13 | C131 | C14 | C15 | 68.0° | 65.0° |
| H13 | C131 | C14 | N3 | 52.0° | 55.0° |
| H13 | C131 | C14 | H14 | 172.0° | 175.0° |
| C15 | C14 | N3 | H14 | 120.0° | 120.0° |
| C14 | C15 | O6 | O7 | 119.9° | 179.9° |
| C15 | C14 | N3 | H18 | 133.7° | 63.9° |
| C15 | C14 | N3 | H19 | 106.4° | 60.0° |
| C14 | C15 | O6 | H20 | 119.9° | 180.0° |
| N3 | C14 | C15 | O6 | 176.0° | 160.0° |
| N3 | C14 | C15 | O7 | 64.0° | 20.0° |
| C14 | N3 | H18 | H19 | 120.0° | 124.0° |
| H14 | C14 | C15 | O6 | 56.0° | 40.1° |
| H14 | C14 | C15 | O7 | 176.0° | 140.0° |
| H14 | C14 | N3 | H18 | 106.3° | 56.0° |
| H14 | C14 | N3 | H19 | 13.6° | 180.0° |
| O7 | C15 | O6 | H20 | 0.0° | 0.1° |
| O9 | C8 | O4 | H22 | 0.0° | 0.1° |
