TZ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| C12 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | S1 | sing | 1.76Å | 1.75Å | |
| C9 | S1 | sing | 1.76Å | 1.69Å | |
| C6 | CL1 | sing | 1.74Å | 1.77Å | |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.26Å | 1.42Å | Aromatic |
| N2 | C11 | doub | 1.30Å | 1.36Å | Aromatic |
| C11 | S2 | sing | 1.76Å | 1.72Å | Aromatic |
| C10 | S2 | sing | 1.77Å | 1.73Å | Aromatic |
| C9 | C3 | sing | 1.42Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C10 | doub | 1.30Å | 1.36Å | Aromatic |
| C16 | S3 | sing | 1.71Å | 1.66Å | Aromatic |
| C13 | S3 | sing | 1.76Å | 1.66Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | C11 | sing | 1.39Å | 1.36Å | |
| N4 | C12 | sing | 1.35Å | 1.33Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | doub | 1.37Å | 1.28Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.29Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.34Å | 1.35Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.1° | 119.8° |
| C2 | C1 | H1 | 120.9° | 120.1° |
| C1 | C2 | N1 | 118.9° | 121.0° |
| C1 | C2 | C3 | 120.3° | 119.1° |
| C6 | C1 | H1 | 121.0° | 120.1° |
| C1 | C6 | CL1 | 117.9° | 119.5° |
| C1 | C6 | C5 | 122.4° | 121.0° |
| C7 | N1 | C2 | 121.4° | 121.7° |
| N1 | C7 | C8 | 120.2° | 121.9° |
| N1 | C7 | H7 | 119.9° | 119.1° |
| N1 | C2 | C3 | 120.7° | 120.0° |
| O1 | C12 | N4 | 124.3° | 120.0° |
| O1 | C12 | C13 | 118.9° | 119.9° |
| C10 | S1 | C9 | 112.3° | 100.0° |
| S1 | C10 | S2 | 123.9° | 126.1° |
| S1 | C10 | N3 | 122.3° | 126.1° |
| S1 | C9 | C3 | 119.9° | 121.1° |
| S1 | C9 | C8 | 121.1° | 121.1° |
| CL1 | C6 | C5 | 119.6° | 119.5° |
| C2 | C3 | C9 | 118.9° | 118.9° |
| C2 | C3 | C4 | 121.1° | 119.7° |
| N3 | N2 | C11 | 111.4° | 117.8° |
| N2 | N3 | C10 | 111.7° | 117.7° |
| N2 | C11 | S2 | 114.3° | 107.8° |
| N2 | C11 | N4 | 119.7° | 126.1° |
| C11 | S2 | C10 | 88.8° | 88.9° |
| S2 | C11 | N4 | 126.0° | 126.1° |
| S2 | C10 | N3 | 113.8° | 107.7° |
| C9 | C3 | C4 | 120.0° | 121.3° |
| C3 | C9 | C8 | 119.0° | 117.8° |
| C3 | C4 | C5 | 119.0° | 119.7° |
| C3 | C4 | H4 | 120.5° | 120.2° |
| C16 | S3 | C13 | 90.1° | 91.5° |
| S3 | C16 | C15 | 107.4° | 111.0° |
| S3 | C16 | H16 | 126.3° | 124.5° |
| S3 | C13 | C12 | 119.5° | 125.4° |
| S3 | C13 | C14 | 114.8° | 109.1° |
| C5 | C4 | H4 | 120.5° | 120.2° |
| C4 | C5 | C6 | 119.1° | 120.8° |
| C4 | C5 | H5 | 120.5° | 119.6° |
| C11 | N4 | C12 | 126.5° | 120.0° |
| C11 | N4 | HN4 | 116.7° | 120.0° |
| C12 | N4 | HN4 | 116.7° | 120.0° |
| N4 | C12 | C13 | 116.8° | 120.0° |
| C6 | C5 | H5 | 120.5° | 119.6° |
| C8 | C7 | H7 | 119.9° | 119.1° |
| C7 | C8 | C9 | 119.7° | 119.7° |
| C7 | C8 | H8 | 120.2° | 120.2° |
| C9 | C8 | H8 | 120.1° | 120.1° |
| C12 | C13 | C14 | 125.6° | 125.5° |
| C13 | C14 | C15 | 110.1° | 113.3° |
| C13 | C14 | H14 | 124.9° | 123.4° |
| C15 | C14 | H14 | 124.9° | 123.4° |
| C14 | C15 | C16 | 117.2° | 115.1° |
| C14 | C15 | H15 | 121.4° | 122.4° |
| C16 | C15 | H15 | 121.4° | 122.5° |
| C15 | C16 | H16 | 126.3° | 124.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | N1 | C7 | 179.9° | 179.9° |
| C1 | C2 | N1 | C3 | 178.8° | 179.9° |
| C2 | C1 | C6 | CL1 | 179.5° | 179.8° |
| C1 | C2 | C3 | C9 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C1 | C6 | C5 | 1.3° | 0.1° |
| C6 | C1 | C2 | N1 | 178.4° | 180.0° |
| C1 | C6 | CL1 | C5 | 179.3° | 179.6° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C6 | C5 | C4 | 1.3° | 0.1° |
| C1 | C6 | C5 | H5 | 178.7° | 180.0° |
| H1 | C1 | C2 | N1 | 1.6° | 0.2° |
| H1 | C1 | C6 | CL1 | 0.5° | 0.0° |
| H1 | C1 | C2 | C3 | 179.6° | 179.7° |
| H1 | C1 | C6 | C5 | 178.7° | 179.7° |
| C7 | N1 | C2 | C3 | 1.1° | 0.0° |
| N1 | C7 | C8 | H7 | 180.0° | 179.9° |
| N1 | C7 | C8 | C9 | 0.7° | 0.1° |
| N1 | C7 | C8 | H8 | 179.3° | 180.0° |
| N1 | C2 | C3 | C9 | 0.7° | 0.1° |
| N1 | C2 | C3 | C4 | 179.2° | 180.0° |
| C2 | N1 | C7 | C8 | 1.1° | 0.1° |
| C2 | N1 | C7 | H7 | 178.9° | 180.0° |
| O1 | C12 | C13 | S3 | 7.3° | 180.0° |
| O1 | C12 | N4 | C11 | 0.5° | 0.0° |
| O1 | C12 | N4 | C13 | 179.9° | 180.0° |
| O1 | C12 | N4 | HN4 | 179.5° | 179.9° |
| O1 | C12 | C13 | C14 | 173.0° | 0.0° |
| S1 | C10 | N3 | N2 | 179.9° | 180.0° |
| S1 | C10 | S2 | C11 | 179.6° | 180.0° |
| S1 | C10 | S2 | N3 | 179.1° | 180.0° |
| C10 | S1 | C9 | C3 | 171.9° | 76.0° |
| C10 | S1 | C9 | C8 | 7.9° | 103.9° |
| S1 | C9 | C3 | C2 | 179.8° | 180.0° |
| C9 | S1 | C10 | S2 | 127.8° | 174.8° |
| S1 | C9 | C3 | C8 | 179.8° | 179.9° |
| S1 | C9 | C3 | C4 | 0.2° | 0.1° |
| C9 | S1 | C10 | N3 | 53.2° | 5.2° |
| S1 | C9 | C8 | C7 | 179.8° | 179.9° |
| S1 | C9 | C8 | H8 | 0.2° | 0.0° |
| CL1 | C6 | C5 | C4 | 179.5° | 179.8° |
| CL1 | C6 | C5 | H5 | 0.5° | 0.3° |
| C2 | C3 | C9 | C4 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H4 | 179.6° | 179.9° |
| C2 | C3 | C9 | C8 | 0.3° | 0.1° |
| N3 | N2 | C11 | S2 | 0.6° | 0.1° |
| N2 | N3 | C10 | S2 | 1.0° | 0.0° |
| N3 | N2 | C11 | N4 | 179.4° | 180.0° |
| N2 | C11 | S2 | N4 | 178.7° | 179.9° |
| N2 | C11 | S2 | C10 | 0.1° | 0.1° |
| C11 | N2 | N3 | C10 | 1.0° | 0.1° |
| N2 | C11 | N4 | C12 | 174.0° | 0.1° |
| N2 | C11 | N4 | HN4 | 6.0° | 180.0° |
| C11 | S2 | C10 | N3 | 0.6° | 0.0° |
| S2 | C11 | N4 | C12 | 7.4° | 180.0° |
| S2 | C11 | N4 | HN4 | 172.6° | 0.1° |
| C10 | S2 | C11 | N4 | 178.7° | 179.9° |
| C9 | C3 | C4 | C5 | 179.5° | 180.0° |
| C9 | C3 | C4 | H4 | 0.5° | 0.0° |
| C3 | C9 | C8 | C7 | 0.3° | 0.0° |
| C3 | C9 | C8 | H8 | 179.7° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C9 | C8 | 179.6° | 180.0° |
| C16 | S3 | C13 | C12 | 179.8° | 180.0° |
| C16 | S3 | C13 | C14 | 0.5° | 0.0° |
| S3 | C16 | C15 | C14 | 5.9° | 0.0° |
| S3 | C16 | C15 | H16 | 180.0° | 180.0° |
| S3 | C16 | C15 | H15 | 174.1° | 180.0° |
| S3 | C13 | C12 | N4 | 172.5° | 0.0° |
| S3 | C13 | C12 | C14 | 179.7° | 180.0° |
| S3 | C13 | C14 | C15 | 2.7° | 0.0° |
| S3 | C13 | C14 | H14 | 177.3° | 179.9° |
| C13 | S3 | C16 | C15 | 3.3° | 0.0° |
| C13 | S3 | C16 | H16 | 176.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| H4 | C4 | C5 | C6 | 179.6° | 179.9° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| C11 | N4 | C12 | HN4 | 180.0° | 179.9° |
| C11 | N4 | C12 | C13 | 179.6° | 180.0° |
| N4 | C12 | C13 | C14 | 7.1° | 180.0° |
| HN4 | N4 | C12 | C13 | 0.4° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| H7 | C7 | C8 | C9 | 179.3° | 180.0° |
| H7 | C7 | C8 | H8 | 0.7° | 0.1° |
| C12 | C13 | C14 | C15 | 177.0° | 180.0° |
| C12 | C13 | C14 | H14 | 3.0° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 5.6° | 0.0° |
| C13 | C14 | C15 | H15 | 174.4° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 174.1° | 180.0° |
| H14 | C14 | C15 | C16 | 174.4° | 179.9° |
| H14 | C14 | C15 | H15 | 5.6° | 0.0° |
| H15 | C15 | C16 | H16 | 5.8° | 0.0° |
