TZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.37Å | Aromatic |
| C1 | C3 | sing | 1.46Å | 1.44Å | Aromatic |
| C1 | N4 | doub | 1.32Å | 1.42Å | Aromatic |
| C2 | N5 | sing | 1.39Å | 1.42Å | |
| C2 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C3 | C7 | sing | 1.42Å | 1.39Å | Aromatic |
| C3 | N8 | doub | 1.32Å | 1.41Å | Aromatic |
| N4 | S9 | sing | 1.55Å | 1.47Å | Aromatic |
| N8 | S9 | sing | 1.56Å | 1.57Å | Aromatic |
| N5 | S10 | sing | 1.66Å | 1.58Å | |
| C6 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| S10 | C12 | sing | 1.76Å | 1.75Å | |
| S10 | O13 | doub | 1.42Å | 1.53Å | |
| S10 | O14 | doub | 1.42Å | 1.45Å | |
| C12 | C15 | sing | 1.39Å | 1.58Å | Aromatic |
| C12 | C16 | doub | 1.33Å | 1.46Å | Aromatic |
| C15 | C17 | doub | 1.33Å | 1.47Å | Aromatic |
| C16 | S18 | sing | 1.76Å | 1.61Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.62Å | Aromatic |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| CL20 | C17 | sing | 1.74Å | 1.69Å | |
| CL19 | C16 | sing | 1.74Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 122.2° | 118.5° |
| C2 | C1 | N4 | 129.0° | 131.1° |
| C1 | C2 | N5 | 115.4° | 120.1° |
| C1 | C2 | C6 | 117.9° | 119.8° |
| C3 | C1 | N4 | 108.7° | 110.5° |
| C1 | C3 | C7 | 119.8° | 118.5° |
| C1 | C3 | N8 | 109.4° | 110.5° |
| C1 | N4 | S9 | 111.3° | 109.4° |
| N5 | C2 | C6 | 126.7° | 120.1° |
| C2 | N5 | S10 | 122.2° | 120.0° |
| C2 | N5 | H21 | 106.2° | 120.0° |
| C2 | C6 | C11 | 119.7° | 121.4° |
| C2 | C6 | H22 | 120.1° | 119.3° |
| C7 | C3 | N8 | 130.8° | 131.0° |
| C3 | C7 | C11 | 118.9° | 120.1° |
| C3 | C7 | H23 | 120.5° | 120.0° |
| C3 | N8 | S9 | 108.6° | 109.4° |
| N4 | S9 | N8 | 102.1° | 100.2° |
| N5 | S10 | C12 | 101.2° | 107.2° |
| N5 | S10 | O13 | 117.8° | 106.4° |
| N5 | S10 | O14 | 109.3° | 106.4° |
| S10 | N5 | H21 | 106.2° | 120.0° |
| C6 | C11 | C7 | 121.4° | 121.7° |
| C6 | C11 | H24 | 119.3° | 119.1° |
| C11 | C6 | H22 | 120.1° | 119.2° |
| C7 | C11 | H24 | 119.3° | 119.2° |
| C11 | C7 | H23 | 120.5° | 119.9° |
| C12 | S10 | O13 | 106.5° | 106.5° |
| C12 | S10 | O14 | 108.6° | 106.4° |
| S10 | C12 | C15 | 119.1° | 122.6° |
| S10 | C12 | C16 | 126.7° | 122.6° |
| O13 | S10 | O14 | 112.5° | 123.1° |
| C15 | C12 | C16 | 114.2° | 114.8° |
| C12 | C15 | C17 | 100.3° | 114.9° |
| C12 | C15 | H25 | 129.9° | 122.5° |
| C12 | C16 | S18 | 109.1° | 109.7° |
| C12 | C16 | CL19 | 121.0° | 125.2° |
| C15 | C17 | S18 | 117.4° | 109.6° |
| C17 | C15 | H25 | 129.9° | 122.5° |
| C15 | C17 | CL20 | 120.3° | 125.2° |
| C16 | S18 | C17 | 98.7° | 91.0° |
| S18 | C16 | CL19 | 129.8° | 125.2° |
| S18 | C17 | CL20 | 122.3° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 177.4° | 180.0° |
| C1 | C2 | N5 | C6 | 179.6° | 179.7° |
| C2 | C1 | C3 | C7 | 2.8° | 0.3° |
| C2 | C1 | C3 | N8 | 176.4° | 180.0° |
| C2 | C1 | N4 | S9 | 176.9° | 180.0° |
| C1 | C2 | N5 | S10 | 164.8° | 145.0° |
| C1 | C2 | C6 | C11 | 2.3° | 0.0° |
| C1 | C2 | N5 | H21 | 43.0° | 35.0° |
| C1 | C2 | C6 | H22 | 177.7° | 180.0° |
| C3 | C1 | C2 | N5 | 176.2° | 180.0° |
| C3 | C1 | C2 | C6 | 3.4° | 0.3° |
| C1 | C3 | C7 | N8 | 179.1° | 179.6° |
| C3 | C1 | N4 | S9 | 0.2° | 0.0° |
| C1 | C3 | N8 | S9 | 1.3° | 0.0° |
| C1 | C3 | C7 | C11 | 1.1° | 0.0° |
| C1 | C3 | C7 | H23 | 178.9° | 180.0° |
| N4 | C1 | C2 | N5 | 0.6° | 0.1° |
| N4 | C1 | C2 | C6 | 179.8° | 179.7° |
| N4 | C1 | C3 | C7 | 179.8° | 179.7° |
| N4 | C1 | C3 | N8 | 1.0° | 0.0° |
| C1 | N4 | S9 | N8 | 0.6° | 0.0° |
| C2 | N5 | S10 | H21 | 121.8° | 180.0° |
| N5 | C2 | C6 | C11 | 177.3° | 179.7° |
| C2 | N5 | S10 | C12 | 84.2° | 67.9° |
| C2 | N5 | S10 | O13 | 31.3° | 178.5° |
| C2 | N5 | S10 | O14 | 161.3° | 45.6° |
| N5 | C2 | C6 | H22 | 2.7° | 0.3° |
| C6 | C2 | N5 | S10 | 14.8° | 35.3° |
| C2 | C6 | C11 | H22 | 180.0° | 180.0° |
| C2 | C6 | C11 | C7 | 0.7° | 0.2° |
| C2 | C6 | C11 | H24 | 179.3° | 180.0° |
| C6 | C2 | N5 | H21 | 136.6° | 144.7° |
| C7 | C3 | N8 | S9 | 179.5° | 179.7° |
| C3 | C7 | C11 | C6 | 0.1° | 0.2° |
| C3 | C7 | C11 | H23 | 180.0° | 180.0° |
| C3 | C7 | C11 | H24 | 180.0° | 180.0° |
| C3 | N8 | S9 | N4 | 1.1° | 0.0° |
| N8 | C3 | C7 | C11 | 178.0° | 179.7° |
| N8 | C3 | C7 | H23 | 2.0° | 0.4° |
| N5 | S10 | C12 | O13 | 123.6° | 113.6° |
| N5 | S10 | C12 | O14 | 115.0° | 113.5° |
| N5 | S10 | O13 | O14 | 128.5° | 122.9° |
| N5 | S10 | C12 | C15 | 9.6° | 116.4° |
| N5 | S10 | C12 | C16 | 166.8° | 63.6° |
| C6 | C11 | C7 | H24 | 180.0° | 179.7° |
| C6 | C11 | C7 | H23 | 179.9° | 179.8° |
| C7 | C11 | C6 | H22 | 179.3° | 179.8° |
| C12 | S10 | O13 | O14 | 118.9° | 123.0° |
| S10 | C12 | C15 | C16 | 176.8° | 180.0° |
| S10 | C12 | C15 | C17 | 178.9° | 180.0° |
| S10 | C12 | C16 | S18 | 177.9° | 179.7° |
| S10 | C12 | C15 | H25 | 1.1° | 0.3° |
| C12 | S10 | N5 | H21 | 154.0° | 112.2° |
| S10 | C12 | C16 | CL19 | 1.5° | 0.1° |
| O13 | S10 | C12 | C15 | 114.1° | 130.0° |
| O13 | S10 | C12 | C16 | 69.6° | 50.0° |
| O13 | S10 | N5 | H21 | 90.4° | 1.4° |
| O14 | S10 | C12 | C15 | 124.6° | 2.9° |
| O14 | S10 | C12 | C16 | 51.8° | 177.1° |
| O14 | S10 | N5 | H21 | 39.6° | 134.3° |
| C12 | C15 | C17 | H25 | 180.0° | 179.7° |
| C15 | C12 | C16 | S18 | 5.6° | 0.2° |
| C12 | C15 | C17 | S18 | 2.3° | 0.3° |
| C12 | C15 | C17 | CL20 | 177.6° | 179.7° |
| C15 | C12 | C16 | CL19 | 178.0° | 179.9° |
| C16 | C12 | C15 | C17 | 2.1° | 0.0° |
| C12 | C16 | S18 | CL19 | 175.9° | 179.7° |
| C12 | C16 | S18 | C17 | 6.1° | 0.3° |
| C16 | C12 | C15 | H25 | 177.9° | 179.7° |
| C15 | C17 | S18 | C16 | 5.3° | 0.4° |
| C15 | C17 | S18 | CL20 | 179.9° | 180.0° |
| C16 | S18 | C17 | CL20 | 174.6° | 179.7° |
| S18 | C17 | C15 | H25 | 177.6° | 180.0° |
| C17 | S18 | C16 | CL19 | 178.0° | 180.0° |
| H24 | C11 | C6 | H22 | 0.6° | 0.0° |
| H24 | C11 | C7 | H23 | 0.1° | 0.0° |
| H25 | C15 | C17 | CL20 | 2.5° | 0.0° |
