HVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | S22 | doub | 1.42Å | 1.45Å | |
| S22 | O1 | doub | 1.42Å | 1.43Å | |
| S22 | C19 | sing | 1.81Å | 1.74Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C16 | sing | 1.51Å | 1.57Å | |
| N15 | C16 | sing | 1.35Å | 1.35Å | |
| N15 | C14 | sing | 1.47Å | 1.47Å | |
| C16 | O18 | doub | 1.21Å | 1.22Å | |
| C14 | C12 | sing | 1.51Å | 1.48Å | |
| C12 | N11 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.41Å | Aromatic |
| N11 | N10 | doub | 1.29Å | 1.31Å | Aromatic |
| C13 | N9 | sing | 1.35Å | 1.35Å | Aromatic |
| N10 | N9 | sing | 1.29Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | CL7 | sing | 1.74Å | 1.71Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| S22 | H17 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | S22 | O1 | 117.4° | 121.0° |
| O24 | S22 | C19 | 109.6° | 110.6° |
| O24 | S22 | H17 | 107.6° | 104.3° |
| O1 | S22 | C19 | 109.0° | 110.5° |
| O1 | S22 | H17 | 107.8° | 104.3° |
| S22 | C19 | C21 | 114.2° | 109.5° |
| S22 | C19 | C20 | 105.9° | 109.4° |
| S22 | C19 | C16 | 106.4° | 109.5° |
| C19 | S22 | H17 | 104.6° | 104.4° |
| C21 | C19 | C20 | 109.8° | 109.4° |
| C21 | C19 | C16 | 111.6° | 109.5° |
| C19 | C21 | H11 | 109.5° | 109.5° |
| C19 | C21 | H12 | 109.5° | 109.5° |
| C19 | C21 | H13 | 109.4° | 109.5° |
| C20 | C19 | C16 | 108.6° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.4° |
| C19 | C20 | H9 | 109.5° | 109.5° |
| C19 | C20 | H10 | 109.4° | 109.5° |
| C19 | C16 | N15 | 112.8° | 120.0° |
| C19 | C16 | O18 | 120.5° | 120.0° |
| C16 | N15 | C14 | 111.9° | 119.9° |
| N15 | C16 | O18 | 126.7° | 120.1° |
| C16 | N15 | H16 | 124.1° | 120.0° |
| N15 | C14 | C12 | 110.7° | 109.4° |
| N15 | C14 | H6 | 109.2° | 109.5° |
| N15 | C14 | H7 | 109.2° | 109.5° |
| C14 | N15 | H16 | 124.1° | 120.0° |
| C14 | C12 | N11 | 124.3° | 126.7° |
| C14 | C12 | C13 | 126.5° | 126.8° |
| C12 | C14 | H6 | 109.2° | 109.4° |
| C12 | C14 | H7 | 109.2° | 109.5° |
| N11 | C12 | C13 | 109.2° | 106.5° |
| C12 | N11 | N10 | 107.2° | 108.8° |
| C12 | C13 | N9 | 105.4° | 106.2° |
| C12 | C13 | H5 | 127.3° | 126.9° |
| N11 | N10 | N9 | 110.5° | 110.2° |
| C13 | N9 | N10 | 107.6° | 108.3° |
| C13 | N9 | C8 | 128.8° | 125.9° |
| N9 | C13 | H5 | 127.3° | 127.0° |
| N10 | N9 | C8 | 123.5° | 125.9° |
| N9 | C8 | C1 | 109.4° | 109.5° |
| N9 | C8 | H14 | 109.5° | 109.5° |
| N9 | C8 | H15 | 109.5° | 109.5° |
| C8 | C1 | C6 | 119.5° | 120.0° |
| C8 | C1 | C2 | 120.4° | 120.0° |
| C1 | C8 | H14 | 109.5° | 109.4° |
| C1 | C8 | H15 | 109.5° | 109.5° |
| C6 | C1 | C2 | 120.2° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H2 | 119.7° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C6 | C5 | C4 | 119.0° | 119.9° |
| C6 | C5 | H1 | 120.5° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 118.3° | 120.0° |
| C2 | C3 | H3 | 120.8° | 120.0° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C5 | C4 | C3 | 122.3° | 120.0° |
| C5 | C4 | CL7 | 119.2° | 120.0° |
| C4 | C5 | H1 | 120.5° | 120.0° |
| C3 | C4 | CL7 | 118.5° | 120.0° |
| C4 | C3 | H3 | 120.8° | 120.0° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.4° | 109.5° |
| H11 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.4° |
| H14 | C8 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | S22 | O1 | C19 | 125.3° | 131.5° |
| O24 | S22 | O1 | H17 | 121.7° | 116.8° |
| O24 | S22 | C19 | H17 | 115.1° | 111.6° |
| O24 | S22 | C19 | C21 | 63.7° | 59.9° |
| O24 | S22 | C19 | C20 | 57.3° | 60.0° |
| O24 | S22 | C19 | C16 | 172.7° | 180.0° |
| O1 | S22 | C19 | H17 | 115.1° | 111.6° |
| O1 | S22 | C19 | C21 | 166.6° | 163.3° |
| O1 | S22 | C19 | C20 | 72.5° | 76.8° |
| O1 | S22 | C19 | C16 | 43.0° | 43.2° |
| S22 | C19 | C21 | C20 | 118.8° | 119.9° |
| S22 | C19 | C21 | C16 | 120.7° | 120.0° |
| S22 | C19 | C20 | C16 | 114.0° | 120.0° |
| S22 | C19 | C16 | N15 | 84.7° | 180.0° |
| S22 | C19 | C16 | O18 | 93.8° | 0.1° |
| S22 | C19 | C20 | H8 | 180.0° | 180.0° |
| S22 | C19 | C20 | H9 | 60.0° | 60.0° |
| S22 | C19 | C20 | H10 | 60.0° | 60.0° |
| S22 | C19 | C21 | H11 | 180.0° | 180.0° |
| S22 | C19 | C21 | H12 | 60.0° | 60.0° |
| S22 | C19 | C21 | H13 | 60.0° | 59.9° |
| C21 | C19 | C20 | C16 | 122.2° | 120.1° |
| C21 | C19 | C16 | N15 | 40.5° | 59.9° |
| C21 | C19 | C16 | O18 | 140.9° | 120.0° |
| C21 | C19 | C20 | H8 | 56.2° | 60.0° |
| C21 | C19 | C20 | H9 | 63.8° | 59.9° |
| C21 | C19 | C20 | H10 | 176.2° | 180.0° |
| C19 | C21 | H11 | H12 | 120.0° | 120.0° |
| C19 | C21 | H11 | H13 | 120.0° | 120.0° |
| C19 | C21 | H12 | H13 | 120.0° | 120.0° |
| C21 | C19 | S22 | H17 | 51.5° | 51.7° |
| C20 | C19 | C16 | N15 | 161.6° | 60.1° |
| C20 | C19 | C16 | O18 | 19.8° | 120.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.0° |
| C19 | C20 | H8 | H10 | 120.0° | 120.0° |
| C19 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C19 | C21 | H11 | 61.2° | 60.1° |
| C20 | C19 | C21 | H12 | 178.8° | 180.0° |
| C20 | C19 | C21 | H13 | 58.8° | 60.0° |
| C20 | C19 | S22 | H17 | 172.4° | 171.6° |
| C19 | C16 | N15 | O18 | 178.4° | 179.9° |
| C19 | C16 | N15 | C14 | 177.4° | 180.0° |
| C16 | C19 | C20 | H8 | 66.0° | 60.0° |
| C16 | C19 | C20 | H9 | 174.0° | 180.0° |
| C16 | C19 | C20 | H10 | 54.0° | 60.0° |
| C16 | C19 | C21 | H11 | 59.3° | 60.0° |
| C16 | C19 | C21 | H12 | 60.7° | 60.0° |
| C16 | C19 | C21 | H13 | 179.3° | 180.0° |
| C19 | C16 | N15 | H16 | 2.6° | 0.1° |
| C16 | C19 | S22 | H17 | 72.1° | 68.4° |
| C16 | N15 | C14 | H16 | 180.0° | 180.0° |
| C16 | N15 | C14 | C12 | 130.3° | 180.0° |
| C16 | N15 | C14 | H6 | 10.1° | 60.1° |
| C16 | N15 | C14 | H7 | 109.5° | 60.0° |
| C14 | N15 | C16 | O18 | 1.1° | 0.1° |
| N15 | C14 | C12 | H6 | 120.2° | 120.0° |
| N15 | C14 | C12 | H7 | 120.2° | 120.0° |
| N15 | C14 | C12 | N11 | 42.1° | 85.0° |
| N15 | C14 | C12 | C13 | 139.8° | 94.7° |
| N15 | C14 | H6 | H7 | 119.4° | 120.1° |
| O18 | C16 | N15 | H16 | 178.9° | 180.0° |
| C14 | C12 | N11 | C13 | 178.3° | 179.7° |
| C14 | C12 | N11 | N10 | 178.2° | 179.7° |
| C14 | C12 | C13 | N9 | 177.8° | 179.8° |
| C14 | C12 | C13 | H5 | 2.1° | 0.3° |
| C12 | C14 | H6 | H7 | 119.5° | 120.0° |
| C12 | C14 | N15 | H16 | 49.8° | 0.0° |
| N11 | C12 | C13 | N9 | 0.4° | 0.0° |
| C12 | N11 | N10 | N9 | 0.3° | 0.0° |
| N11 | C12 | C13 | H5 | 179.6° | 180.0° |
| N11 | C12 | C14 | H6 | 78.0° | 35.0° |
| N11 | C12 | C14 | H7 | 162.3° | 155.0° |
| C13 | C12 | N11 | N10 | 0.1° | 0.0° |
| C12 | C13 | N9 | H5 | 180.0° | 179.9° |
| C12 | C13 | N9 | N10 | 0.6° | 0.0° |
| C12 | C13 | N9 | C8 | 176.5° | 180.0° |
| C13 | C12 | C14 | H6 | 100.0° | 145.3° |
| C13 | C12 | C14 | H7 | 19.7° | 25.3° |
| N11 | N10 | N9 | C13 | 0.6° | 0.0° |
| N11 | N10 | N9 | C8 | 176.7° | 180.0° |
| C13 | N9 | N10 | C8 | 177.3° | 180.0° |
| C13 | N9 | C8 | C1 | 84.9° | 125.0° |
| C13 | N9 | C8 | H14 | 35.1° | 5.1° |
| C13 | N9 | C8 | H15 | 155.1° | 115.0° |
| N10 | N9 | C8 | C1 | 91.9° | 55.0° |
| N10 | N9 | C13 | H5 | 179.4° | 180.0° |
| N10 | N9 | C8 | H14 | 148.2° | 175.0° |
| N10 | N9 | C8 | H15 | 28.1° | 65.0° |
| N9 | C8 | C1 | H14 | 120.0° | 120.0° |
| N9 | C8 | C1 | H15 | 120.0° | 120.0° |
| N9 | C8 | C1 | C6 | 108.4° | 89.9° |
| N9 | C8 | C1 | C2 | 73.1° | 89.4° |
| C8 | N9 | C13 | H5 | 3.5° | 0.0° |
| N9 | C8 | H14 | H15 | 120.1° | 120.0° |
| C8 | C1 | C6 | C2 | 178.5° | 179.4° |
| C8 | C1 | C6 | C5 | 178.4° | 180.0° |
| C8 | C1 | C2 | C3 | 178.1° | 179.7° |
| C8 | C1 | C6 | H2 | 1.6° | 0.1° |
| C8 | C1 | C2 | H4 | 1.9° | 0.3° |
| C1 | C8 | H14 | H15 | 120.0° | 120.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.4° | 0.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H1 | 179.8° | 179.7° |
| C6 | C1 | C2 | H4 | 179.6° | 179.7° |
| C6 | C1 | C8 | H14 | 11.6° | 150.1° |
| C6 | C1 | C8 | H15 | 131.6° | 30.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C1 | C2 | C3 | H4 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C6 | H2 | 179.9° | 179.5° |
| C1 | C2 | C3 | H3 | 179.5° | 179.4° |
| C2 | C1 | C8 | H14 | 166.9° | 30.6° |
| C2 | C1 | C8 | H15 | 46.9° | 150.5° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | CL7 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL7 | 179.9° | 180.0° |
| C5 | C4 | C3 | CL7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H2 | 179.8° | 179.9° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C4 | C3 | C2 | H4 | 179.5° | 179.9° |
| CL7 | C4 | C5 | H1 | 0.3° | 0.1° |
| CL7 | C4 | C3 | H3 | 0.0° | 0.0° |
| H1 | C5 | C6 | H2 | 0.2° | 0.2° |
| H3 | C3 | C2 | H4 | 0.5° | 0.0° |
| H6 | C14 | N15 | H16 | 169.9° | 120.0° |
| H7 | C14 | N15 | H16 | 70.4° | 120.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C21 | H12 | H13 | 120.0° | 120.0° |
