HZ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | O | doub | 1.42Å | 1.41Å | |
| S | N3 | sing | 1.66Å | 1.63Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| N3 | C11 | sing | 1.41Å | 1.39Å | |
| C12 | C11 | doub | 1.36Å | 1.48Å | Aromatic |
| C12 | N4 | sing | 1.36Å | 1.33Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.47Å | Aromatic |
| N4 | C14 | sing | 1.47Å | 1.48Å | |
| N4 | N5 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| S | C1 | sing | 1.81Å | 1.75Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O | 114.9° | 121.0° |
| O1 | S | N3 | 109.3° | 104.3° |
| O1 | S | C1 | 24.7° | 110.5° |
| O | S | N3 | 109.6° | 104.3° |
| O | S | C1 | 90.7° | 110.6° |
| S | N3 | C11 | 129.0° | 120.0° |
| S | N3 | H12 | 104.4° | 120.0° |
| N3 | S | C1 | 126.0° | 104.5° |
| C13 | C12 | C11 | 126.7° | 126.3° |
| C13 | C12 | N4 | 131.6° | 126.2° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| N3 | C11 | C12 | 123.5° | 126.0° |
| N3 | C11 | C15 | 126.0° | 126.1° |
| C11 | N3 | H12 | 104.4° | 120.0° |
| C11 | C12 | N4 | 101.7° | 107.6° |
| C12 | C11 | C15 | 110.5° | 107.9° |
| C12 | N4 | C14 | 133.9° | 126.1° |
| C12 | N4 | N5 | 114.5° | 107.8° |
| C11 | C15 | N5 | 103.1° | 108.4° |
| C11 | C15 | C16 | 127.3° | 125.8° |
| C14 | N4 | N5 | 111.6° | 126.1° |
| N4 | C14 | H4 | 109.5° | 109.5° |
| N4 | C14 | H5 | 109.5° | 109.5° |
| N4 | C14 | H6 | 109.5° | 109.5° |
| N4 | N5 | C15 | 110.3° | 108.3° |
| N5 | C15 | C16 | 129.6° | 125.8° |
| C15 | C16 | H7 | 109.5° | 109.4° |
| C15 | C16 | H8 | 109.5° | 109.4° |
| C15 | C16 | H9 | 109.4° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.4° | 109.5° |
| H4 | C14 | H6 | 109.5° | 109.4° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| S | C1 | H10 | 109.5° | 109.5° |
| S | C1 | H11 | 109.5° | 109.4° |
| S | C1 | H13 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H13 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O | N3 | 123.5° | 116.7° |
| O1 | S | O | C1 | 5.4° | 131.5° |
| O1 | S | N3 | C1 | 20.8° | 116.1° |
| O1 | S | N3 | C11 | 152.5° | 177.3° |
| O1 | S | N3 | H12 | 30.0° | 2.7° |
| O1 | S | C1 | H10 | 180.0° | 53.7° |
| O1 | S | C1 | H11 | 60.0° | 173.8° |
| O1 | S | C1 | H13 | 60.0° | 66.3° |
| O | S | N3 | C1 | 106.0° | 116.1° |
| O | S | N3 | C11 | 80.7° | 49.5° |
| O | S | N3 | H12 | 156.8° | 130.5° |
| O | S | C1 | H10 | 11.6° | 83.0° |
| O | S | C1 | H11 | 108.4° | 37.1° |
| O | S | C1 | H13 | 131.7° | 157.0° |
| S | N3 | C11 | H12 | 122.5° | 179.9° |
| S | N3 | C11 | C12 | 109.1° | 107.9° |
| S | N3 | C11 | C15 | 72.7° | 72.1° |
| N3 | S | C1 | H10 | 126.7° | 165.4° |
| N3 | S | C1 | H11 | 6.7° | 74.6° |
| N3 | S | C1 | H13 | 113.3° | 45.3° |
| C13 | C12 | C11 | N3 | 4.3° | 0.2° |
| C13 | C12 | C11 | N4 | 177.7° | 179.8° |
| C13 | C12 | C11 | C15 | 177.3° | 179.8° |
| C13 | C12 | N4 | C14 | 2.8° | 0.2° |
| C13 | C12 | N4 | N5 | 176.0° | 179.8° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| N3 | C11 | C12 | C15 | 178.4° | 179.9° |
| N3 | C11 | C12 | N4 | 178.0° | 180.0° |
| N3 | C11 | C15 | N5 | 179.2° | 180.0° |
| N3 | C11 | C15 | C16 | 0.6° | 0.1° |
| C11 | N3 | S | C1 | 173.3° | 66.6° |
| C11 | C12 | N4 | C14 | 179.7° | 180.0° |
| C11 | C12 | N4 | N5 | 1.5° | 0.0° |
| C12 | C11 | C15 | N5 | 0.8° | 0.0° |
| C12 | C11 | C15 | C16 | 177.8° | 180.0° |
| C11 | C12 | C13 | H1 | 91.4° | 90.0° |
| C11 | C12 | C13 | H2 | 148.6° | 150.0° |
| C11 | C12 | C13 | H3 | 28.6° | 30.1° |
| C12 | C11 | N3 | H12 | 13.4° | 72.1° |
| N4 | C12 | C11 | C15 | 0.4° | 0.0° |
| C12 | N4 | C14 | N5 | 178.8° | 180.0° |
| C12 | N4 | N5 | C15 | 2.2° | 0.0° |
| N4 | C12 | C13 | H1 | 91.7° | 90.3° |
| N4 | C12 | C13 | H2 | 28.3° | 29.7° |
| N4 | C12 | C13 | H3 | 148.3° | 149.7° |
| C12 | N4 | C14 | H4 | 178.8° | 90.0° |
| C12 | N4 | C14 | H5 | 58.8° | 150.0° |
| C12 | N4 | C14 | H6 | 61.2° | 30.0° |
| C11 | C15 | N5 | N4 | 1.7° | 0.0° |
| C11 | C15 | N5 | C16 | 178.6° | 179.9° |
| C11 | C15 | C16 | H7 | 178.2° | 96.5° |
| C11 | C15 | C16 | H8 | 58.2° | 143.5° |
| C11 | C15 | C16 | H9 | 61.8° | 23.5° |
| C15 | C11 | N3 | H12 | 164.8° | 107.8° |
| C14 | N4 | N5 | C15 | 178.7° | 180.0° |
| N4 | C14 | H4 | H5 | 120.0° | 120.0° |
| N4 | C14 | H4 | H6 | 120.0° | 120.0° |
| N4 | C14 | H5 | H6 | 120.0° | 120.0° |
| N4 | N5 | C15 | C16 | 176.9° | 179.9° |
| N5 | N4 | C14 | H4 | 0.0° | 90.1° |
| N5 | N4 | C14 | H5 | 120.0° | 30.0° |
| N5 | N4 | C14 | H6 | 120.0° | 150.0° |
| N5 | C15 | C16 | H7 | 0.0° | 83.6° |
| N5 | C15 | C16 | H8 | 120.0° | 36.4° |
| N5 | C15 | C16 | H9 | 120.0° | 156.4° |
| C15 | C16 | H7 | H8 | 120.0° | 119.9° |
| C15 | C16 | H7 | H9 | 120.0° | 120.0° |
| C15 | C16 | H8 | H9 | 120.0° | 120.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C14 | H5 | H6 | 120.0° | 120.0° |
| H7 | C16 | H8 | H9 | 120.0° | 120.1° |
| H12 | N3 | S | C1 | 50.8° | 113.4° |
| S | C1 | H10 | H11 | 120.0° | 120.0° |
| S | C1 | H10 | H13 | 120.0° | 120.0° |
| S | C1 | H11 | H13 | 120.0° | 119.9° |
| H10 | C1 | H11 | H13 | 120.0° | 120.0° |
