C85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | O4 | doub | 1.42Å | 1.50Å | |
| O3 | S2 | doub | 1.42Å | 1.51Å | |
| S2 | N6 | sing | 1.66Å | 1.64Å | |
| S2 | C16 | sing | 1.76Å | 1.76Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C4 | sing | 1.48Å | 1.38Å | Aromatic |
| C4 | O2 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.35Å | Aromatic |
| O2 | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.48Å | |
| C6 | C7 | doub | 1.36Å | 1.36Å | |
| C7 | S1 | sing | 1.77Å | 1.69Å | |
| S1 | C9 | sing | 1.77Å | 1.69Å | |
| C9 | N3 | doub | 1.31Å | 1.33Å | |
| C9 | N2 | sing | 1.37Å | 1.35Å | |
| C7 | C8 | sing | 1.46Å | 1.40Å | |
| N2 | C8 | sing | 1.32Å | 1.37Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| N6 | H6N1 | sing | 0.97Å | 1.00Å | |
| N6 | H6N2 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H3N1 | sing | 0.97Å | 1.00Å | |
| N3 | H3N2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S2 | O3 | 109.3° | 123.2° |
| O4 | S2 | N6 | 109.4° | 106.4° |
| O4 | S2 | C16 | 109.7° | 106.4° |
| O3 | S2 | N6 | 109.6° | 106.4° |
| O3 | S2 | C16 | 109.4° | 106.4° |
| N6 | S2 | C16 | 109.4° | 107.2° |
| S2 | N6 | H6N1 | 109.5° | 120.0° |
| S2 | N6 | H6N2 | 109.5° | 120.0° |
| S2 | C16 | C15 | 119.8° | 119.8° |
| S2 | C16 | C17 | 120.3° | 119.9° |
| C16 | C15 | C14 | 120.0° | 120.2° |
| C15 | C16 | C17 | 120.0° | 120.3° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C14 | C13 | 120.3° | 119.8° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C15 | C14 | H14 | 119.9° | 120.1° |
| C14 | C13 | C18 | 120.1° | 119.7° |
| C14 | C13 | C4 | 119.2° | 120.1° |
| C13 | C14 | H14 | 119.9° | 120.1° |
| C13 | C18 | C17 | 119.7° | 119.8° |
| C18 | C13 | C4 | 120.7° | 120.1° |
| C13 | C18 | H18 | 120.1° | 120.1° |
| C18 | C17 | C16 | 119.9° | 120.2° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C13 | C4 | O2 | 125.0° | 125.6° |
| C13 | C4 | C3 | 127.1° | 125.6° |
| O2 | C4 | C3 | 107.9° | 108.8° |
| C4 | O2 | C1 | 108.4° | 109.3° |
| C4 | C3 | C2 | 107.9° | 107.1° |
| C4 | C3 | H3 | 126.0° | 126.5° |
| C3 | C2 | C1 | 107.9° | 106.8° |
| C2 | C3 | H3 | 126.1° | 126.5° |
| C3 | C2 | H2 | 126.0° | 126.6° |
| O2 | C1 | C2 | 107.9° | 108.0° |
| O2 | C1 | C6 | 125.3° | 126.0° |
| C2 | C1 | C6 | 126.9° | 126.0° |
| C1 | C2 | H2 | 126.1° | 126.6° |
| C1 | C6 | C7 | 119.6° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | S1 | 124.7° | 127.7° |
| C6 | C7 | C8 | 124.3° | 127.7° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C7 | S1 | C9 | 91.9° | 94.7° |
| S1 | C7 | C8 | 111.0° | 104.6° |
| S1 | C9 | N3 | 124.0° | 126.7° |
| S1 | C9 | N2 | 112.2° | 106.6° |
| N3 | C9 | N2 | 123.8° | 126.7° |
| C9 | N3 | H3N2 | 107.3° | 120.0° |
| C9 | N2 | C8 | 113.0° | 118.6° |
| C9 | N2 | H3N1 | 123.5° | 120.7° |
| C7 | C8 | N2 | 112.0° | 115.4° |
| C7 | C8 | O1 | 124.0° | 122.3° |
| N2 | C8 | O1 | 124.0° | 122.3° |
| C8 | N2 | H3N1 | 123.5° | 120.7° |
| H6N1 | N6 | H6N2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S2 | O3 | N6 | 119.9° | 123.0° |
| O4 | S2 | O3 | C16 | 120.1° | 123.0° |
| O4 | S2 | N6 | C16 | 120.2° | 113.5° |
| O4 | S2 | C16 | C15 | 84.5° | 23.5° |
| O4 | S2 | C16 | C17 | 96.0° | 156.2° |
| O4 | S2 | N6 | H6N1 | 83.1° | 113.5° |
| O4 | S2 | N6 | H6N2 | 36.8° | 66.5° |
| O3 | S2 | N6 | C16 | 119.9° | 113.5° |
| O3 | S2 | C16 | C15 | 155.6° | 156.5° |
| O3 | S2 | C16 | C17 | 23.9° | 23.2° |
| O3 | S2 | N6 | H6N1 | 36.8° | 113.5° |
| O3 | S2 | N6 | H6N2 | 156.7° | 66.5° |
| N6 | S2 | C16 | C15 | 35.5° | 90.0° |
| N6 | S2 | C16 | C17 | 144.0° | 90.3° |
| S2 | N6 | H6N1 | H6N2 | 120.0° | 180.0° |
| S2 | C16 | C15 | C17 | 179.6° | 179.7° |
| S2 | C16 | C15 | C14 | 179.8° | 180.0° |
| S2 | C16 | C17 | C18 | 179.7° | 179.7° |
| C16 | S2 | N6 | H6N1 | 156.7° | 0.0° |
| C16 | S2 | N6 | H6N2 | 83.3° | 180.0° |
| S2 | C16 | C17 | H17 | 0.3° | 0.0° |
| S2 | C16 | C15 | H15 | 0.1° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.6° |
| C15 | C16 | C17 | H17 | 179.2° | 179.7° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.6° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C15 | C14 | C13 | C4 | 179.8° | 180.0° |
| C14 | C13 | C18 | C4 | 179.6° | 180.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.3° |
| C14 | C13 | C4 | O2 | 12.4° | 0.0° |
| C14 | C13 | C4 | C3 | 166.1° | 179.8° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C13 | C18 | H18 | 179.9° | 180.0° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C13 | C18 | C17 | C16 | 0.6° | 0.6° |
| C18 | C13 | C4 | O2 | 167.3° | 180.0° |
| C18 | C13 | C4 | C3 | 14.3° | 0.3° |
| C13 | C18 | C17 | H17 | 179.4° | 179.7° |
| C18 | C13 | C14 | H14 | 179.4° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.7° |
| C17 | C18 | C13 | C4 | 179.7° | 179.7° |
| C17 | C16 | C15 | H15 | 179.7° | 179.7° |
| C16 | C17 | C18 | H18 | 179.4° | 179.7° |
| C13 | C4 | O2 | C3 | 178.7° | 179.8° |
| C13 | C4 | C3 | C2 | 179.2° | 180.0° |
| C13 | C4 | O2 | C1 | 179.3° | 180.0° |
| C4 | C13 | C18 | H18 | 0.3° | 0.0° |
| C4 | C13 | C14 | H14 | 0.2° | 0.0° |
| C13 | C4 | C3 | H3 | 0.9° | 0.0° |
| O2 | C4 | C3 | C2 | 0.5° | 0.2° |
| C4 | O2 | C1 | C2 | 0.5° | 0.2° |
| C4 | O2 | C1 | C6 | 179.9° | 180.0° |
| O2 | C4 | C3 | H3 | 179.5° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | O2 | C1 | 0.7° | 0.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C2 | C1 | O2 | 0.2° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C3 | C2 | C1 | C6 | 179.6° | 179.8° |
| O2 | C1 | C2 | C6 | 179.3° | 179.8° |
| O2 | C1 | C6 | C7 | 19.8° | 0.0° |
| O2 | C1 | C2 | H2 | 179.8° | 179.8° |
| O2 | C1 | C6 | H6 | 160.2° | 180.0° |
| C2 | C1 | C6 | C7 | 159.4° | 179.8° |
| C1 | C2 | C3 | H3 | 179.8° | 179.8° |
| C2 | C1 | C6 | H6 | 20.5° | 0.2° |
| C1 | C6 | C7 | H6 | 180.0° | 180.0° |
| C1 | C6 | C7 | S1 | 25.9° | 0.1° |
| C1 | C6 | C7 | C8 | 153.6° | 179.7° |
| C6 | C1 | C2 | H2 | 0.4° | 0.0° |
| C6 | C7 | S1 | C8 | 179.5° | 179.7° |
| C6 | C7 | S1 | C9 | 179.8° | 180.0° |
| C6 | C7 | C8 | N2 | 179.7° | 179.8° |
| C6 | C7 | C8 | O1 | 0.5° | 0.0° |
| C7 | S1 | C9 | N3 | 179.7° | 179.9° |
| C7 | S1 | C9 | N2 | 0.2° | 0.0° |
| S1 | C7 | C8 | N2 | 0.2° | 0.5° |
| S1 | C7 | C8 | O1 | 180.0° | 179.8° |
| S1 | C7 | C6 | H6 | 154.2° | 180.0° |
| S1 | C9 | N3 | N2 | 179.9° | 179.9° |
| C9 | S1 | C7 | C8 | 0.2° | 0.3° |
| S1 | C9 | N2 | C8 | 0.1° | 0.3° |
| S1 | C9 | N2 | H3N1 | 179.9° | 180.0° |
| S1 | C9 | N3 | H3N2 | 180.0° | 180.0° |
| N3 | C9 | N2 | C8 | 179.8° | 179.6° |
| N3 | C9 | N2 | H3N1 | 0.2° | 0.1° |
| C9 | N2 | C8 | C7 | 0.1° | 0.6° |
| C9 | N2 | C8 | H3N1 | 180.0° | 179.7° |
| C9 | N2 | C8 | O1 | 179.9° | 179.7° |
| N2 | C9 | N3 | H3N2 | 0.1° | 0.1° |
| C7 | C8 | N2 | O1 | 179.8° | 179.8° |
| C8 | C7 | C6 | H6 | 26.4° | 0.3° |
| C7 | C8 | N2 | H3N1 | 179.9° | 179.7° |
| O1 | C8 | N2 | H3N1 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.6° | 0.0° |
| H15 | C15 | C14 | H14 | 0.4° | 0.0° |
| H3 | C3 | C2 | H2 | 0.2° | 0.0° |
