PJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | S6 | doub | 1.42Å | 1.45Å | |
| O8 | S6 | doub | 1.42Å | 1.45Å | |
| S6 | C9 | sing | 1.76Å | 1.78Å | |
| S6 | N3 | sing | 1.66Å | 1.67Å | |
| C14 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.53Å | |
| N3 | C2 | sing | 1.47Å | 1.48Å | |
| N3 | C4 | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | S6 | O8 | 117.6° | 123.2° |
| O7 | S6 | C9 | 108.7° | 106.4° |
| O7 | S6 | N3 | 109.9° | 106.4° |
| O8 | S6 | C9 | 109.4° | 106.4° |
| O8 | S6 | N3 | 110.4° | 106.4° |
| C9 | S6 | N3 | 99.2° | 107.2° |
| S6 | C9 | C14 | 119.9° | 120.0° |
| S6 | C9 | C10 | 120.6° | 120.0° |
| S6 | N3 | C2 | 113.6° | 120.0° |
| S6 | N3 | C4 | 114.6° | 120.0° |
| C9 | C14 | C13 | 120.4° | 120.0° |
| C14 | C9 | C10 | 119.5° | 120.0° |
| C9 | C14 | H8 | 119.8° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H7 | 119.9° | 120.0° |
| C13 | C14 | H8 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H12 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.4° | 120.0° |
| C13 | C12 | C15 | 120.2° | 120.0° |
| C12 | C13 | H7 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C10 | C11 | H6 | 119.8° | 120.0° |
| C11 | C10 | H12 | 119.9° | 120.0° |
| C11 | C12 | C15 | 120.5° | 120.0° |
| C12 | C11 | H6 | 119.8° | 120.0° |
| C12 | C15 | H9 | 109.5° | 109.4° |
| C12 | C15 | H10 | 109.4° | 109.5° |
| C12 | C15 | H11 | 109.4° | 109.5° |
| C2 | N3 | C4 | 117.9° | 120.0° |
| N3 | C2 | C1 | 113.2° | 109.5° |
| N3 | C2 | H4 | 108.5° | 109.5° |
| N3 | C2 | H5 | 108.5° | 109.5° |
| N3 | C4 | C5 | 108.4° | 109.5° |
| N3 | C4 | H13 | 109.8° | 109.5° |
| N3 | C4 | H14 | 109.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C1 | C2 | H5 | 108.6° | 109.4° |
| C5 | C4 | H13 | 109.7° | 109.5° |
| C5 | C4 | H14 | 109.7° | 109.5° |
| C4 | C5 | H15 | 109.5° | 109.4° |
| C4 | C5 | H16 | 109.5° | 109.5° |
| C4 | C5 | H17 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H11 | 109.4° | 109.4° |
| H10 | C15 | H11 | 109.5° | 109.6° |
| H13 | C4 | H14 | 109.5° | 109.4° |
| H15 | C5 | H16 | 109.4° | 109.5° |
| H15 | C5 | H17 | 109.4° | 109.5° |
| H16 | C5 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | S6 | O8 | C9 | 124.7° | 122.9° |
| O7 | S6 | O8 | N3 | 127.2° | 123.0° |
| O7 | S6 | C9 | N3 | 114.8° | 113.6° |
| O7 | S6 | C9 | C14 | 19.1° | 156.4° |
| O7 | S6 | C9 | C10 | 160.7° | 23.8° |
| O7 | S6 | N3 | C2 | 58.5° | 23.5° |
| O7 | S6 | N3 | C4 | 162.0° | 156.5° |
| O8 | S6 | C9 | N3 | 115.5° | 113.5° |
| O8 | S6 | C9 | C14 | 148.8° | 23.5° |
| O8 | S6 | C9 | C10 | 31.0° | 156.7° |
| O8 | S6 | N3 | C2 | 170.2° | 156.5° |
| O8 | S6 | N3 | C4 | 30.7° | 23.5° |
| S6 | C9 | C14 | C10 | 179.8° | 179.8° |
| S6 | C9 | C14 | C13 | 180.0° | 180.0° |
| S6 | C9 | C10 | C11 | 180.0° | 179.7° |
| C9 | S6 | N3 | C2 | 55.4° | 90.0° |
| C9 | S6 | N3 | C4 | 84.1° | 90.0° |
| S6 | C9 | C14 | H8 | 0.0° | 0.2° |
| S6 | C9 | C10 | H12 | 0.0° | 0.0° |
| N3 | S6 | C9 | C14 | 95.7° | 90.0° |
| N3 | S6 | C9 | C10 | 84.5° | 89.8° |
| S6 | N3 | C2 | C4 | 138.1° | 180.0° |
| S6 | N3 | C2 | C1 | 132.3° | 95.0° |
| S6 | N3 | C4 | C5 | 150.9° | 95.0° |
| S6 | N3 | C2 | H4 | 107.2° | 145.0° |
| S6 | N3 | C2 | H5 | 11.7° | 25.0° |
| S6 | N3 | C4 | H13 | 31.0° | 145.0° |
| S6 | N3 | C4 | H14 | 89.3° | 25.0° |
| C9 | C14 | C13 | H8 | 180.0° | 179.8° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C9 | C10 | C11 | 0.2° | 0.5° |
| C9 | C14 | C13 | H7 | 179.9° | 180.0° |
| C14 | C9 | C10 | H12 | 179.8° | 179.8° |
| C13 | C14 | C9 | C10 | 0.2° | 0.2° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | C15 | 179.9° | 179.9° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.6° |
| C9 | C10 | C11 | H6 | 179.9° | 179.7° |
| C10 | C9 | C14 | H8 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.3° |
| C13 | C12 | C11 | C15 | 180.0° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | H8 | 179.9° | 179.8° |
| C13 | C12 | C15 | H9 | 90.0° | 90.0° |
| C13 | C12 | C15 | H10 | 150.0° | 29.9° |
| C13 | C12 | C15 | H11 | 30.0° | 150.1° |
| C10 | C11 | C12 | H6 | 180.0° | 179.7° |
| C10 | C11 | C12 | C15 | 180.0° | 179.7° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C15 | H9 | 90.0° | 90.0° |
| C11 | C12 | C15 | H10 | 30.0° | 150.0° |
| C11 | C12 | C15 | H11 | 150.0° | 29.9° |
| C12 | C11 | C10 | H12 | 179.9° | 179.7° |
| C15 | C12 | C11 | H6 | 0.0° | 0.0° |
| C15 | C12 | C13 | H7 | 0.1° | 0.0° |
| C12 | C15 | H9 | H10 | 120.0° | 120.0° |
| C12 | C15 | H9 | H11 | 120.0° | 119.9° |
| C12 | C15 | H10 | H11 | 120.0° | 120.1° |
| N3 | C2 | C1 | H4 | 120.5° | 120.0° |
| N3 | C2 | C1 | H5 | 120.6° | 120.0° |
| C2 | N3 | C4 | C5 | 71.5° | 85.0° |
| N3 | C2 | C1 | H1 | 180.0° | 60.0° |
| N3 | C2 | C1 | H2 | 60.0° | 60.0° |
| N3 | C2 | C1 | H3 | 60.0° | 180.0° |
| N3 | C2 | H4 | H5 | 118.3° | 120.0° |
| C2 | N3 | C4 | H13 | 168.7° | 35.0° |
| C2 | N3 | C4 | H14 | 48.4° | 155.0° |
| C4 | N3 | C2 | C1 | 89.6° | 85.0° |
| N3 | C4 | C5 | H13 | 119.8° | 120.0° |
| N3 | C4 | C5 | H14 | 119.8° | 120.0° |
| C4 | N3 | C2 | H4 | 30.9° | 35.0° |
| C4 | N3 | C2 | H5 | 149.8° | 155.0° |
| N3 | C4 | H13 | H14 | 120.5° | 120.0° |
| N3 | C4 | C5 | H15 | 180.0° | 60.0° |
| N3 | C4 | C5 | H16 | 60.0° | 180.0° |
| N3 | C4 | C5 | H17 | 60.0° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.3° | 120.0° |
| C5 | C4 | H13 | H14 | 120.5° | 120.0° |
| C4 | C5 | H15 | H16 | 120.0° | 120.0° |
| C4 | C5 | H15 | H17 | 120.0° | 119.9° |
| C4 | C5 | H16 | H17 | 120.0° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.4° | 60.0° |
| H1 | C1 | C2 | H5 | 59.5° | 180.0° |
| H2 | C1 | C2 | H4 | 179.4° | 180.0° |
| H2 | C1 | C2 | H5 | 60.5° | 60.0° |
| H3 | C1 | C2 | H4 | 60.6° | 60.0° |
| H3 | C1 | C2 | H5 | 179.5° | 60.1° |
| H6 | C11 | C10 | H12 | 0.1° | 0.0° |
| H7 | C13 | C14 | H8 | 0.1° | 0.2° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
| H13 | C4 | C5 | H15 | 60.2° | 180.0° |
| H13 | C4 | C5 | H16 | 179.9° | 59.9° |
| H13 | C4 | C5 | H17 | 59.8° | 60.1° |
| H14 | C4 | C5 | H15 | 60.2° | 60.0° |
| H14 | C4 | C5 | H16 | 59.8° | 60.0° |
| H14 | C4 | C5 | H17 | 179.8° | 180.0° |
| H15 | C5 | H16 | H17 | 120.0° | 120.1° |
