NTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C7 | sing | 1.71Å | 1.71Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.46Å | |
| C1 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.40Å | |
| N1 | C7 | sing | 1.39Å | 1.41Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| O1 | C11 | sing | 1.34Å | 1.40Å | |
| C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.30Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| O2 | C3 | doub | 1.22Å | 1.24Å | |
| N3 | O4 | doub | 1.22Å | 1.26Å | |
| N3 | O5 | sing | 1.22Å | 1.27Å | |
| N3 | C9 | sing | 1.48Å | 1.39Å | |
| O3 | C11 | doub | 1.21Å | 1.23Å | |
| C4 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | S | C9 | 88.6° | 90.3° |
| S | C7 | N1 | 117.9° | 124.9° |
| S | C7 | N2 | 116.9° | 110.2° |
| S | C9 | N3 | 122.4° | 125.9° |
| S | C9 | C10 | 109.7° | 108.1° |
| C2 | C1 | C3 | 121.3° | 120.2° |
| C2 | C1 | C4 | 120.0° | 119.6° |
| C1 | C2 | O1 | 121.9° | 120.1° |
| C1 | C2 | C5 | 119.7° | 119.7° |
| C3 | C1 | C4 | 118.7° | 120.1° |
| C1 | C3 | N1 | 115.9° | 120.0° |
| C1 | C3 | O2 | 118.5° | 120.0° |
| C1 | C4 | C6 | 120.2° | 119.9° |
| C1 | C4 | H4 | 119.9° | 120.1° |
| C3 | N1 | C7 | 129.4° | 120.0° |
| N1 | C3 | O2 | 125.6° | 120.0° |
| C3 | N1 | HN1 | 115.3° | 120.1° |
| N1 | C7 | N2 | 125.3° | 124.9° |
| C7 | N1 | HN1 | 115.3° | 119.9° |
| C2 | O1 | C11 | 117.1° | 117.0° |
| O1 | C2 | C5 | 118.4° | 120.1° |
| O1 | C11 | O3 | 126.0° | 120.0° |
| O1 | C11 | C12 | 109.7° | 120.0° |
| C2 | C5 | C8 | 120.3° | 120.1° |
| C2 | C5 | H5 | 119.8° | 120.0° |
| C7 | N2 | C10 | 109.5° | 116.9° |
| N2 | C10 | C9 | 115.4° | 114.5° |
| N2 | C10 | H10 | 122.3° | 122.7° |
| O4 | N3 | O5 | 121.1° | 120.0° |
| O4 | N3 | C9 | 117.9° | 120.0° |
| O5 | N3 | C9 | 121.0° | 120.0° |
| N3 | C9 | C10 | 127.9° | 126.0° |
| O3 | C11 | C12 | 124.3° | 120.0° |
| C4 | C6 | C8 | 119.9° | 120.3° |
| C6 | C4 | H4 | 119.9° | 120.0° |
| C4 | C6 | H6 | 120.0° | 119.9° |
| C5 | C8 | C6 | 120.0° | 120.3° |
| C8 | C5 | H5 | 119.9° | 119.9° |
| C5 | C8 | H8 | 120.0° | 119.9° |
| C8 | C6 | H6 | 120.1° | 119.8° |
| C6 | C8 | H8 | 120.0° | 119.8° |
| C9 | C10 | H10 | 122.3° | 122.8° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.4° | 109.4° |
| C11 | C12 | H12B | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C7 | N1 | C3 | 0.5° | 180.0° |
| S | C7 | N1 | N2 | 180.0° | 180.0° |
| S | C7 | N2 | C10 | 0.1° | 0.0° |
| C7 | S | C9 | N3 | 178.7° | 180.0° |
| C7 | S | C9 | C10 | 0.2° | 0.0° |
| S | C7 | N1 | HN1 | 179.5° | 0.0° |
| C9 | S | C7 | N1 | 179.9° | 180.0° |
| C9 | S | C7 | N2 | 0.0° | 0.0° |
| S | C9 | C10 | N2 | 0.2° | 0.0° |
| S | C9 | N3 | O4 | 172.8° | 180.0° |
| S | C9 | N3 | O5 | 4.9° | 0.0° |
| S | C9 | N3 | C10 | 178.3° | 180.0° |
| S | C9 | C10 | H10 | 179.7° | 180.0° |
| C2 | C1 | C3 | C4 | 179.0° | 179.8° |
| C2 | C1 | C3 | N1 | 154.1° | 180.0° |
| C1 | C2 | O1 | C5 | 178.3° | 180.0° |
| C1 | C2 | O1 | C11 | 97.8° | 86.9° |
| C2 | C1 | C3 | O2 | 27.2° | 0.0° |
| C2 | C1 | C4 | C6 | 0.7° | 0.1° |
| C1 | C2 | C5 | C8 | 0.8° | 0.0° |
| C2 | C1 | C4 | H4 | 179.3° | 180.0° |
| C1 | C2 | C5 | H5 | 179.1° | 180.0° |
| C1 | C3 | N1 | O2 | 178.6° | 180.0° |
| C1 | C3 | N1 | C7 | 175.0° | 180.0° |
| C3 | C1 | C2 | O1 | 1.7° | 0.0° |
| C3 | C1 | C2 | C5 | 180.0° | 180.0° |
| C3 | C1 | C4 | C6 | 179.7° | 179.7° |
| C1 | C3 | N1 | HN1 | 5.0° | 0.0° |
| C3 | C1 | C4 | H4 | 0.2° | 0.2° |
| C4 | C1 | C3 | N1 | 26.9° | 0.2° |
| C4 | C1 | C2 | O1 | 179.3° | 179.7° |
| C4 | C1 | C2 | C5 | 1.0° | 0.2° |
| C4 | C1 | C3 | O2 | 151.8° | 179.7° |
| C1 | C4 | C6 | H4 | 180.0° | 179.9° |
| C1 | C4 | C6 | C8 | 0.2° | 0.6° |
| C1 | C4 | C6 | H6 | 179.8° | 180.0° |
| C3 | N1 | C7 | HN1 | 180.0° | 180.0° |
| C3 | N1 | C7 | N2 | 179.4° | 0.0° |
| N1 | C7 | N2 | C10 | 180.0° | 180.0° |
| C7 | N1 | C3 | O2 | 6.4° | 0.0° |
| C2 | O1 | C11 | O3 | 4.9° | 5.2° |
| O1 | C2 | C5 | C8 | 179.2° | 180.0° |
| C2 | O1 | C11 | C12 | 175.1° | 174.8° |
| O1 | C2 | C5 | H5 | 0.8° | 0.1° |
| C11 | O1 | C2 | C5 | 83.9° | 93.1° |
| O1 | C11 | O3 | C12 | 180.0° | 180.0° |
| O1 | C11 | C12 | H12 | 179.9° | 90.0° |
| O1 | C11 | C12 | H12A | 60.0° | 150.0° |
| O1 | C11 | C12 | H12B | 60.0° | 30.0° |
| C2 | C5 | C8 | H5 | 180.0° | 179.9° |
| C2 | C5 | C8 | C6 | 0.3° | 0.6° |
| C2 | C5 | C8 | H8 | 179.7° | 180.0° |
| C7 | N2 | C10 | C9 | 0.2° | 0.0° |
| N2 | C7 | N1 | HN1 | 0.6° | 180.0° |
| C7 | N2 | C10 | H10 | 179.8° | 180.0° |
| N2 | C10 | C9 | N3 | 178.7° | 180.0° |
| N2 | C10 | C9 | H10 | 180.0° | 179.9° |
| O2 | C3 | N1 | HN1 | 173.6° | 180.0° |
| O4 | N3 | O5 | C9 | 177.6° | 180.0° |
| O4 | N3 | C9 | C10 | 5.5° | 0.1° |
| O5 | N3 | C9 | C10 | 176.8° | 180.0° |
| N3 | C9 | C10 | H10 | 1.2° | 0.0° |
| O3 | C11 | C12 | H12 | 0.0° | 90.0° |
| O3 | C11 | C12 | H12A | 120.0° | 30.0° |
| O3 | C11 | C12 | H12B | 120.0° | 150.0° |
| C4 | C6 | C8 | C5 | 0.0° | 0.9° |
| C4 | C6 | C8 | H6 | 180.0° | 179.4° |
| C4 | C6 | C8 | H8 | 179.9° | 179.7° |
| C5 | C8 | C6 | H8 | 180.0° | 179.4° |
| C5 | C8 | C6 | H6 | 180.0° | 179.7° |
| C8 | C6 | C4 | H4 | 179.8° | 179.5° |
| C6 | C8 | C5 | H5 | 179.7° | 179.5° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| H4 | C4 | C6 | H6 | 0.2° | 0.1° |
| H5 | C5 | C8 | H8 | 0.3° | 0.1° |
| H6 | C6 | C8 | H8 | 0.0° | 0.3° |
| H12 | C12 | H12A | H12B | 120.0° | 120.1° |
