PTV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.35Å | Aromatic |
| C1 | S20 | sing | 1.71Å | 1.69Å | Aromatic |
| C3 | C15 | doub | 1.37Å | 1.33Å | Aromatic |
| S20 | C15 | sing | 1.76Å | 1.67Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.52Å | |
| N17 | N18 | sing | 1.40Å | 1.23Å | Aromatic |
| N17 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| N18 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | C4 | sing | 1.51Å | 1.53Å | |
| C14 | O16 | doub | 1.21Å | 1.23Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | S11 | sing | 1.81Å | 1.81Å | |
| C7 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.40Å | |
| C10 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | S11 | sing | 1.76Å | 1.76Å | |
| C19 | N13 | sing | 1.33Å | 1.32Å | Aromatic |
| C9 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N12 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N17 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 115.8° | 115.1° |
| C2 | C1 | S20 | 106.9° | 111.0° |
| C1 | C2 | H2 | 122.1° | 122.5° |
| C2 | C1 | H3 | 126.5° | 124.5° |
| C2 | C3 | C15 | 113.1° | 113.3° |
| C2 | C3 | H1 | 123.4° | 123.4° |
| C3 | C2 | H2 | 122.1° | 122.4° |
| C1 | S20 | C15 | 94.3° | 91.6° |
| S20 | C1 | H3 | 126.6° | 124.5° |
| C3 | C15 | S20 | 109.8° | 109.0° |
| C3 | C15 | C14 | 126.9° | 125.5° |
| C15 | C3 | H1 | 123.4° | 123.4° |
| S20 | C15 | C14 | 123.3° | 125.5° |
| C15 | C14 | C4 | 119.4° | 120.0° |
| C15 | C14 | O16 | 119.8° | 120.0° |
| N18 | N17 | C10 | 109.9° | 106.4° |
| N17 | N18 | C19 | 108.4° | 106.9° |
| N18 | N17 | H6 | 125.1° | 126.8° |
| N17 | C10 | C9 | 127.0° | 126.0° |
| N17 | C10 | N13 | 107.1° | 108.0° |
| C10 | N17 | H6 | 125.1° | 126.8° |
| N18 | C19 | S11 | 127.8° | 125.5° |
| N18 | C19 | N13 | 108.8° | 109.0° |
| C4 | C14 | O16 | 120.7° | 120.1° |
| C14 | C4 | S11 | 108.4° | 109.4° |
| C14 | C4 | H4 | 109.7° | 109.5° |
| C14 | C4 | H5 | 109.7° | 109.5° |
| C7 | C8 | C9 | 119.6° | 119.0° |
| C8 | C7 | N12 | 120.2° | 120.8° |
| C8 | C7 | H9 | 119.9° | 119.6° |
| C7 | C8 | H10 | 120.2° | 120.4° |
| C8 | C9 | C10 | 120.4° | 120.9° |
| C8 | C9 | C5 | 118.4° | 118.1° |
| C9 | C8 | H10 | 120.2° | 120.5° |
| C4 | S11 | C19 | 103.8° | 103.0° |
| S11 | C4 | H4 | 109.7° | 109.4° |
| S11 | C4 | H5 | 109.7° | 109.4° |
| C7 | N12 | C6 | 122.3° | 122.1° |
| N12 | C7 | H9 | 119.9° | 119.6° |
| C9 | C10 | N13 | 125.8° | 126.0° |
| C10 | C9 | C5 | 121.1° | 121.0° |
| C10 | N13 | C19 | 105.8° | 109.7° |
| S11 | C19 | N13 | 123.4° | 125.5° |
| C9 | C5 | C6 | 119.0° | 119.0° |
| C9 | C5 | H7 | 120.5° | 120.5° |
| N12 | C6 | C5 | 120.6° | 120.8° |
| N12 | C6 | H8 | 119.7° | 119.6° |
| C6 | C5 | H7 | 120.5° | 120.5° |
| C5 | C6 | H8 | 119.7° | 119.6° |
| H4 | C4 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | S20 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C15 | 0.5° | 0.0° |
| C2 | C1 | S20 | C15 | 0.9° | 0.0° |
| C1 | C2 | C3 | H1 | 179.5° | 179.7° |
| C3 | C2 | C1 | S20 | 0.9° | 0.0° |
| C2 | C3 | C15 | H1 | 180.0° | 179.7° |
| C2 | C3 | C15 | S20 | 0.3° | 0.0° |
| C2 | C3 | C15 | C14 | 179.8° | 179.8° |
| C3 | C2 | C1 | H3 | 179.0° | 180.0° |
| C1 | S20 | C15 | C3 | 0.7° | 0.0° |
| C1 | S20 | C15 | C14 | 179.7° | 179.8° |
| S20 | C1 | C2 | H2 | 179.0° | 180.0° |
| C3 | C15 | S20 | C14 | 179.6° | 179.8° |
| C3 | C15 | C14 | C4 | 3.5° | 180.0° |
| C3 | C15 | C14 | O16 | 178.9° | 0.1° |
| C15 | C3 | C2 | H2 | 179.5° | 180.0° |
| S20 | C15 | C14 | C4 | 177.0° | 0.2° |
| S20 | C15 | C14 | O16 | 0.6° | 179.7° |
| S20 | C15 | C3 | H1 | 179.7° | 179.7° |
| C15 | S20 | C1 | H3 | 179.1° | 180.0° |
| C15 | C14 | C4 | O16 | 177.6° | 179.9° |
| C15 | C14 | C4 | S11 | 172.8° | 180.0° |
| C14 | C15 | C3 | H1 | 0.2° | 0.1° |
| C15 | C14 | C4 | H4 | 53.0° | 60.1° |
| C15 | C14 | C4 | H5 | 67.4° | 60.0° |
| N18 | N17 | C10 | H6 | 180.0° | 179.8° |
| N18 | N17 | C10 | C9 | 177.4° | 180.0° |
| N18 | N17 | C10 | N13 | 1.3° | 0.0° |
| N17 | N18 | C19 | S11 | 179.7° | 180.0° |
| N17 | N18 | C19 | N13 | 1.0° | 0.3° |
| C10 | N17 | N18 | C19 | 0.2° | 0.2° |
| N17 | C10 | C9 | C8 | 4.7° | 0.3° |
| N17 | C10 | C9 | N13 | 175.4° | 179.9° |
| N17 | C10 | N13 | C19 | 1.8° | 0.1° |
| N17 | C10 | C9 | C5 | 171.2° | 180.0° |
| N18 | C19 | S11 | C4 | 9.3° | 0.4° |
| N18 | C19 | N13 | C10 | 1.7° | 0.3° |
| N18 | C19 | S11 | N13 | 179.2° | 179.6° |
| C19 | N18 | N17 | H6 | 179.8° | 180.0° |
| C14 | C4 | S11 | H4 | 119.8° | 120.0° |
| C14 | C4 | S11 | H5 | 119.8° | 120.0° |
| C14 | C4 | S11 | C19 | 84.4° | 180.0° |
| C14 | C4 | H4 | H5 | 120.5° | 120.1° |
| O16 | C14 | C4 | S11 | 9.6° | 0.1° |
| O16 | C14 | C4 | H4 | 129.4° | 119.9° |
| O16 | C14 | C4 | H5 | 110.2° | 119.9° |
| C7 | C8 | C9 | H10 | 180.0° | 179.4° |
| C8 | C7 | N12 | H9 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 175.4° | 179.8° |
| C7 | C8 | C9 | C5 | 0.6° | 0.6° |
| C8 | C7 | N12 | C6 | 1.9° | 0.3° |
| C9 | C8 | C7 | N12 | 1.5° | 0.6° |
| C8 | C9 | C10 | C5 | 175.9° | 179.7° |
| C8 | C9 | C10 | N13 | 179.9° | 179.7° |
| C8 | C9 | C5 | C6 | 0.0° | 0.3° |
| C8 | C9 | C5 | H7 | 180.0° | 179.7° |
| C9 | C8 | C7 | H9 | 178.5° | 179.7° |
| C4 | S11 | C19 | N13 | 171.5° | 180.0° |
| S11 | C4 | H4 | H5 | 120.5° | 119.9° |
| C7 | N12 | C6 | C5 | 1.2° | 0.0° |
| C7 | N12 | C6 | H8 | 178.8° | 180.0° |
| N12 | C7 | C8 | H10 | 178.4° | 180.0° |
| C9 | C10 | N13 | C19 | 178.0° | 179.8° |
| C10 | C9 | C5 | C6 | 176.0° | 180.0° |
| C10 | C9 | C5 | H7 | 4.1° | 0.0° |
| C10 | C9 | C8 | H10 | 4.7° | 0.3° |
| C9 | C10 | N17 | H6 | 2.6° | 0.2° |
| C10 | N13 | C19 | S11 | 178.9° | 180.0° |
| N13 | C10 | C9 | C5 | 4.2° | 0.1° |
| N13 | C10 | N17 | H6 | 178.7° | 179.8° |
| C19 | S11 | C4 | H4 | 35.5° | 60.0° |
| C19 | S11 | C4 | H5 | 155.8° | 60.0° |
| C9 | C5 | C6 | N12 | 0.3° | 0.0° |
| C9 | C5 | C6 | H7 | 180.0° | 180.0° |
| C9 | C5 | C6 | H8 | 179.7° | 180.0° |
| C5 | C9 | C8 | H10 | 179.4° | 180.0° |
| N12 | C6 | C5 | H8 | 180.0° | 180.0° |
| N12 | C6 | C5 | H7 | 179.7° | 180.0° |
| C6 | N12 | C7 | H9 | 178.1° | 180.0° |
| H1 | C3 | C2 | H2 | 0.5° | 0.3° |
| H2 | C2 | C1 | H3 | 1.0° | 0.0° |
| H7 | C5 | C6 | H8 | 0.3° | 0.0° |
| H9 | C7 | C8 | H10 | 1.6° | 0.2° |
