PTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P8 | O81 | sing | 1.61Å | 1.49Å | |
| P8 | O82 | sing | 1.61Å | 1.47Å | |
| P8 | C7 | sing | 1.82Å | 1.75Å | |
| P8 | O1 | doub | 1.48Å | 57.33Å | |
| O81 | H81 | sing | 0.97Å | 0.95Å | |
| O82 | H82 | sing | 0.97Å | 0.95Å | |
| C7 | N10 | sing | 1.47Å | 1.45Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N10 | C11 | sing | 1.35Å | 1.33Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | O12 | doub | 1.21Å | 1.25Å | |
| C11 | C13 | sing | 1.48Å | 1.44Å | |
| C13 | N16 | doub | 1.30Å | 1.39Å | |
| C13 | C14 | sing | 1.48Å | 1.45Å | |
| N16 | O17 | sing | 1.42Å | 1.47Å | |
| O17 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.35Å | 1.46Å | Aromatic |
| C14 | N19 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | S16 | sing | 1.76Å | 1.64Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| S16 | C17 | sing | 1.76Å | 1.69Å | Aromatic |
| C17 | N18 | sing | 1.39Å | 1.40Å | |
| C17 | N19 | doub | 1.30Å | 1.31Å | Aromatic |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| N18 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O81 | P8 | O82 | 117.8° | 109.5° |
| O81 | P8 | C7 | 110.8° | 109.5° |
| O81 | P8 | O1 | 92.4° | 109.5° |
| P8 | O81 | H81 | 109.5° | 114.0° |
| O82 | P8 | C7 | 111.2° | 109.4° |
| O82 | P8 | O1 | 120.4° | 109.5° |
| P8 | O82 | H82 | 109.5° | 114.0° |
| C7 | P8 | O1 | 18.6° | 109.5° |
| P8 | C7 | N10 | 111.8° | 109.5° |
| P8 | C7 | H71 | 108.7° | 109.5° |
| P8 | C7 | H72 | 108.2° | 109.5° |
| N10 | C7 | H71 | 108.7° | 109.5° |
| N10 | C7 | H72 | 108.2° | 109.4° |
| C7 | N10 | C11 | 120.3° | 120.0° |
| C7 | N10 | H10 | 119.9° | 120.0° |
| H71 | C7 | H72 | 111.2° | 109.5° |
| C11 | N10 | H10 | 119.9° | 120.1° |
| N10 | C11 | O12 | 121.8° | 120.0° |
| N10 | C11 | C13 | 112.4° | 119.9° |
| O12 | C11 | C13 | 125.9° | 120.0° |
| C11 | C13 | N16 | 126.6° | 120.0° |
| C11 | C13 | C14 | 120.6° | 120.1° |
| N16 | C13 | C14 | 112.8° | 120.0° |
| C13 | N16 | O17 | 115.0° | 120.0° |
| C13 | C14 | C15 | 124.9° | 122.4° |
| C13 | C14 | N19 | 128.4° | 122.4° |
| N16 | O17 | C18 | 105.8° | 114.0° |
| O17 | C18 | H181 | 109.5° | 109.5° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| O17 | C18 | H183 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| C15 | C14 | N19 | 106.7° | 115.2° |
| C14 | C15 | S16 | 113.0° | 108.3° |
| C14 | C15 | H15 | 123.5° | 125.8° |
| C14 | N19 | C17 | 117.5° | 116.8° |
| S16 | C15 | H15 | 123.5° | 125.9° |
| C15 | S16 | C17 | 91.2° | 90.1° |
| S16 | C17 | N18 | 124.2° | 125.2° |
| S16 | C17 | N19 | 111.6° | 109.6° |
| N18 | C17 | N19 | 124.1° | 125.2° |
| C17 | N18 | H11 | 109.5° | 120.0° |
| C17 | N18 | H12 | 109.5° | 120.0° |
| H11 | N18 | H12 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O81 | P8 | O82 | C7 | 129.4° | 120.0° |
| O81 | P8 | O82 | O1 | 111.4° | 120.0° |
| O81 | P8 | C7 | O1 | 9.7° | 120.0° |
| O81 | P8 | O82 | H82 | 103.2° | 60.0° |
| O81 | P8 | C7 | N10 | 27.9° | 65.0° |
| O81 | P8 | C7 | H71 | 147.9° | 175.0° |
| O81 | P8 | C7 | H72 | 91.1° | 54.9° |
| O82 | P8 | C7 | O1 | 123.3° | 120.0° |
| O82 | P8 | O81 | H81 | 160.9° | 59.9° |
| O82 | P8 | C7 | N10 | 105.1° | 175.0° |
| O82 | P8 | C7 | H71 | 14.9° | 55.0° |
| O82 | P8 | C7 | H72 | 135.8° | 65.1° |
| C7 | P8 | O81 | H81 | 31.3° | 60.0° |
| C7 | P8 | O82 | H82 | 26.2° | 180.0° |
| P8 | C7 | N10 | H71 | 120.0° | 120.0° |
| P8 | C7 | N10 | H72 | 119.1° | 120.0° |
| P8 | C7 | H71 | H72 | 119.1° | 120.0° |
| P8 | C7 | N10 | C11 | 155.0° | 95.0° |
| P8 | C7 | N10 | H10 | 25.1° | 85.0° |
| O1 | P8 | O81 | H81 | 34.3° | 180.0° |
| O1 | P8 | O82 | H82 | 8.2° | 60.0° |
| O1 | P8 | C7 | N10 | 18.2° | 55.0° |
| O1 | P8 | C7 | H71 | 138.2° | 65.0° |
| O1 | P8 | C7 | H72 | 100.8° | 174.9° |
| N10 | C7 | H71 | H72 | 119.1° | 120.0° |
| C7 | N10 | C11 | H10 | 180.0° | 180.0° |
| C7 | N10 | C11 | O12 | 5.3° | 5.3° |
| C7 | N10 | C11 | C13 | 175.8° | 174.7° |
| H71 | C7 | N10 | C11 | 35.0° | 25.0° |
| H71 | C7 | N10 | H10 | 145.1° | 155.1° |
| H72 | C7 | N10 | C11 | 86.0° | 145.0° |
| H72 | C7 | N10 | H10 | 94.0° | 35.0° |
| N10 | C11 | O12 | C13 | 178.7° | 180.0° |
| N10 | C11 | C13 | N16 | 77.7° | 174.6° |
| N10 | C11 | C13 | C14 | 101.7° | 5.4° |
| H10 | N10 | C11 | O12 | 174.7° | 174.7° |
| H10 | N10 | C11 | C13 | 4.2° | 5.3° |
| O12 | C11 | C13 | N16 | 103.5° | 5.4° |
| O12 | C11 | C13 | C14 | 77.1° | 174.6° |
| C11 | C13 | N16 | C14 | 179.4° | 180.0° |
| C11 | C13 | N16 | O17 | 0.3° | 5.3° |
| C11 | C13 | C14 | C15 | 7.7° | 174.6° |
| C11 | C13 | C14 | N19 | 172.4° | 5.7° |
| C13 | N16 | O17 | C18 | 169.8° | 180.0° |
| N16 | C13 | C14 | C15 | 171.8° | 5.3° |
| N16 | C13 | C14 | N19 | 8.2° | 174.3° |
| C14 | C13 | N16 | O17 | 179.7° | 174.8° |
| C13 | C14 | C15 | N19 | 180.0° | 179.7° |
| C13 | C14 | C15 | S16 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 0.0° | 0.1° |
| C13 | C14 | N19 | C17 | 179.9° | 179.8° |
| N16 | O17 | C18 | H181 | 2.5° | 60.0° |
| N16 | O17 | C18 | H182 | 122.5° | 60.0° |
| N16 | O17 | C18 | H183 | 117.5° | 180.0° |
| O17 | C18 | H181 | H182 | 120.0° | 120.0° |
| O17 | C18 | H181 | H183 | 120.0° | 120.0° |
| O17 | C18 | H182 | H183 | 120.0° | 120.1° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| C14 | C15 | S16 | H15 | 180.0° | 180.0° |
| C14 | C15 | S16 | C17 | 0.0° | 0.0° |
| C15 | C14 | N19 | C17 | 0.0° | 0.5° |
| N19 | C14 | C15 | S16 | 0.0° | 0.3° |
| N19 | C14 | C15 | H15 | 180.0° | 179.7° |
| C14 | N19 | C17 | S16 | 0.1° | 0.5° |
| C14 | N19 | C17 | N18 | 179.9° | 179.8° |
| C15 | S16 | C17 | N18 | 179.9° | 180.0° |
| C15 | S16 | C17 | N19 | 0.0° | 0.2° |
| H15 | C15 | S16 | C17 | 180.0° | 180.0° |
| S16 | C17 | N18 | N19 | 179.8° | 179.7° |
| S16 | C17 | N18 | H11 | 31.8° | 0.0° |
| S16 | C17 | N18 | H12 | 88.1° | 180.0° |
| C17 | N18 | H11 | H12 | 120.0° | 180.0° |
| N19 | C17 | N18 | H11 | 148.0° | 179.7° |
| N19 | C17 | N18 | H12 | 92.0° | 0.2° |
