JTY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N4 | doub | 1.28Å | 1.34Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.65Å | Aromatic |
| N4 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.76Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| O7 | C6 | doub | 1.22Å | 1.27Å | |
| C3 | C6 | sing | 1.46Å | 1.37Å | |
| C3 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | O8 | sing | 1.35Å | 1.26Å | |
| C2 | N9 | sing | 1.38Å | 1.33Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | S10 | sing | 1.76Å | 1.90Å | |
| N9 | S10 | sing | 1.66Å | 1.66Å | |
| S10 | O11 | doub | 1.42Å | 1.55Å | |
| S10 | O12 | doub | 1.42Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| O8 | H3 | sing | 0.97Å | 0.95Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | S1 | 107.4° | 110.2° |
| C5 | N4 | C3 | 119.7° | 117.3° |
| N4 | C5 | H1 | 126.3° | 124.9° |
| C5 | S1 | C2 | 94.0° | 90.3° |
| S1 | C5 | H1 | 126.3° | 124.9° |
| N4 | C3 | C6 | 121.3° | 122.8° |
| N4 | C3 | C2 | 110.9° | 114.3° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C15 | C16 | C17 | 119.3° | 120.0° |
| C15 | C16 | H7 | 120.3° | 120.0° |
| C16 | C15 | H8 | 119.8° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C15 | C14 | H2 | 119.5° | 119.9° |
| C14 | C15 | H8 | 119.9° | 120.0° |
| S1 | C2 | C3 | 107.8° | 107.9° |
| S1 | C2 | N9 | 126.4° | 126.1° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H6 | 119.9° | 120.0° |
| C17 | C16 | H7 | 120.4° | 120.0° |
| C14 | C13 | C18 | 117.9° | 120.0° |
| C14 | C13 | S10 | 125.2° | 120.0° |
| C13 | C14 | H2 | 119.5° | 120.1° |
| O7 | C6 | C3 | 120.8° | 120.0° |
| O7 | C6 | O8 | 116.3° | 120.0° |
| C6 | C3 | C2 | 127.6° | 122.9° |
| C3 | C6 | O8 | 122.8° | 120.0° |
| C3 | C2 | N9 | 125.7° | 126.0° |
| C6 | O8 | H3 | 109.5° | 114.0° |
| C2 | N9 | S10 | 122.5° | 120.0° |
| C2 | N9 | H4 | 106.1° | 120.0° |
| C17 | C18 | C13 | 121.3° | 120.0° |
| C17 | C18 | H5 | 119.4° | 120.0° |
| C18 | C17 | H6 | 119.9° | 120.0° |
| C18 | C13 | S10 | 116.9° | 120.0° |
| C13 | C18 | H5 | 119.3° | 120.0° |
| C13 | S10 | N9 | 117.8° | 107.2° |
| C13 | S10 | O11 | 113.2° | 106.4° |
| C13 | S10 | O12 | 103.2° | 106.4° |
| N9 | S10 | O11 | 106.5° | 106.4° |
| N9 | S10 | O12 | 105.1° | 106.4° |
| S10 | N9 | H4 | 106.1° | 120.0° |
| O11 | S10 | O12 | 110.6° | 123.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | S1 | H1 | 180.0° | 179.7° |
| N4 | C5 | S1 | C2 | 0.9° | 0.3° |
| C5 | N4 | C3 | C6 | 179.7° | 180.0° |
| C5 | N4 | C3 | C2 | 4.0° | 0.0° |
| S1 | C5 | N4 | C3 | 3.0° | 0.3° |
| C5 | S1 | C2 | C3 | 1.1° | 0.3° |
| C5 | S1 | C2 | N9 | 179.4° | 179.9° |
| N4 | C3 | C2 | S1 | 2.8° | 0.3° |
| N4 | C3 | C6 | O7 | 0.1° | 180.0° |
| N4 | C3 | C6 | C2 | 174.9° | 180.0° |
| N4 | C3 | C6 | O8 | 177.0° | 0.0° |
| N4 | C3 | C2 | N9 | 178.8° | 180.0° |
| C3 | N4 | C5 | H1 | 177.0° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 178.9° |
| C15 | C16 | C17 | H7 | 180.0° | 179.3° |
| C16 | C15 | C14 | C13 | 1.2° | 0.7° |
| C15 | C16 | C17 | C18 | 0.4° | 0.7° |
| C16 | C15 | C14 | H2 | 178.8° | 179.4° |
| C15 | C16 | C17 | H6 | 179.6° | 179.4° |
| C14 | C15 | C16 | C17 | 1.2° | 1.1° |
| C15 | C14 | C13 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.5° | 0.0° |
| C15 | C14 | C13 | S10 | 178.8° | 179.6° |
| C14 | C15 | C16 | H7 | 178.8° | 179.6° |
| S1 | C2 | C3 | C6 | 178.2° | 179.7° |
| S1 | C2 | C3 | N9 | 178.4° | 179.7° |
| S1 | C2 | N9 | S10 | 2.5° | 0.3° |
| C2 | S1 | C5 | H1 | 179.1° | 179.9° |
| S1 | C2 | N9 | H4 | 124.3° | 179.7° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.3° | 0.0° |
| C16 | C17 | C18 | H5 | 179.7° | 179.9° |
| C17 | C16 | C15 | H8 | 178.9° | 180.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.3° |
| C14 | C13 | C18 | S10 | 179.4° | 179.7° |
| C14 | C13 | S10 | N9 | 32.8° | 90.3° |
| C14 | C13 | S10 | O11 | 92.4° | 23.3° |
| C14 | C13 | S10 | O12 | 148.0° | 156.2° |
| C14 | C13 | C18 | H5 | 179.8° | 179.7° |
| C13 | C14 | C15 | H8 | 178.8° | 179.6° |
| O7 | C6 | C3 | O8 | 177.0° | 180.0° |
| O7 | C6 | C3 | C2 | 174.9° | 0.0° |
| O7 | C6 | O8 | H3 | 0.0° | 0.0° |
| C6 | C3 | C2 | N9 | 3.4° | 0.0° |
| C3 | C6 | O8 | H3 | 177.1° | 180.0° |
| C2 | C3 | C6 | O8 | 2.1° | 180.0° |
| C3 | C2 | N9 | S10 | 175.6° | 180.0° |
| C3 | C2 | N9 | H4 | 53.8° | 0.0° |
| C2 | N9 | S10 | C13 | 64.8° | 65.0° |
| C2 | N9 | S10 | H4 | 121.8° | 180.0° |
| C2 | N9 | S10 | O11 | 63.7° | 48.6° |
| C2 | N9 | S10 | O12 | 178.9° | 178.6° |
| C17 | C18 | C13 | H5 | 180.0° | 179.9° |
| C17 | C18 | C13 | S10 | 179.6° | 180.0° |
| C18 | C17 | C16 | H7 | 179.6° | 180.0° |
| C18 | C13 | S10 | N9 | 146.5° | 90.0° |
| C18 | C13 | S10 | O11 | 88.3° | 156.4° |
| C18 | C13 | S10 | O12 | 31.3° | 23.5° |
| C18 | C13 | C14 | H2 | 179.5° | 179.9° |
| C13 | C18 | C17 | H6 | 179.7° | 179.9° |
| C13 | S10 | N9 | O11 | 128.4° | 113.6° |
| C13 | S10 | N9 | O12 | 114.2° | 113.6° |
| C13 | S10 | O11 | O12 | 115.3° | 123.0° |
| S10 | C13 | C14 | H2 | 1.2° | 0.3° |
| C13 | S10 | N9 | H4 | 57.0° | 115.0° |
| S10 | C13 | C18 | H5 | 0.4° | 0.1° |
| N9 | S10 | O11 | O12 | 113.7° | 122.9° |
| O11 | S10 | N9 | H4 | 174.5° | 131.4° |
| O12 | S10 | N9 | H4 | 57.2° | 1.4° |
| H2 | C14 | C15 | H8 | 1.2° | 0.5° |
| H5 | C18 | C17 | H6 | 0.3° | 0.0° |
| H6 | C17 | C16 | H7 | 0.4° | 0.1° |
| H7 | C16 | C15 | H8 | 1.2° | 0.7° |
