9O8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | S09 | doub | 1.42Å | 1.46Å | |
| O11 | S09 | doub | 1.42Å | 1.47Å | |
| S09 | C12 | sing | 1.76Å | 1.81Å | |
| S09 | N08 | sing | 1.66Å | 1.70Å | |
| C12 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N08 | C06 | sing | 1.46Å | 1.44Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C03 | sing | 1.51Å | 1.52Å | |
| C07 | C04 | sing | 1.51Å | 1.52Å | |
| C07 | O18 | sing | 1.45Å | 1.40Å | |
| C03 | C04 | sing | 1.40Å | 1.43Å | Aromatic |
| C03 | N02 | doub | 1.31Å | 1.34Å | Aromatic |
| C04 | N05 | doub | 1.32Å | 1.33Å | Aromatic |
| N02 | N01 | sing | 1.29Å | 1.32Å | Aromatic |
| O18 | C19 | sing | 1.34Å | 1.40Å | |
| C21 | C19 | sing | 1.51Å | 1.53Å | |
| N05 | N01 | sing | 1.29Å | 1.32Å | Aromatic |
| C19 | O20 | doub | 1.21Å | 1.19Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | S09 | O11 | 101.6° | 123.1° |
| O10 | S09 | C12 | 111.0° | 106.4° |
| O10 | S09 | N08 | 109.4° | 106.4° |
| O11 | S09 | C12 | 110.6° | 106.4° |
| O11 | S09 | N08 | 111.6° | 106.4° |
| C12 | S09 | N08 | 112.2° | 107.2° |
| S09 | C12 | C15 | 119.6° | 120.0° |
| S09 | C12 | C14 | 120.6° | 120.0° |
| S09 | N08 | C06 | 119.5° | 120.0° |
| S09 | N08 | H081 | 106.9° | 120.0° |
| C15 | C12 | C14 | 119.7° | 120.0° |
| C12 | C15 | C16 | 120.9° | 120.0° |
| C12 | C15 | H151 | 119.6° | 119.9° |
| C12 | C14 | C13 | 118.7° | 120.0° |
| C12 | C14 | H141 | 120.7° | 120.0° |
| C15 | C16 | C17 | 119.2° | 120.0° |
| C16 | C15 | H151 | 119.6° | 120.0° |
| C15 | C16 | H161 | 120.4° | 120.0° |
| C14 | C13 | C17 | 121.7° | 120.0° |
| C14 | C13 | H131 | 119.2° | 120.0° |
| C13 | C14 | H141 | 120.6° | 120.0° |
| N08 | C06 | C03 | 106.6° | 109.5° |
| N08 | C06 | H061 | 110.2° | 109.4° |
| N08 | C06 | H062 | 110.2° | 109.5° |
| C06 | N08 | H081 | 106.9° | 120.0° |
| C16 | C17 | C13 | 119.9° | 120.0° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C17 | C16 | H161 | 120.4° | 120.0° |
| C17 | C13 | H131 | 119.2° | 120.0° |
| C13 | C17 | H171 | 120.1° | 120.0° |
| C06 | C03 | C04 | 125.7° | 127.0° |
| C06 | C03 | N02 | 127.7° | 127.0° |
| C03 | C06 | H061 | 110.2° | 109.5° |
| C03 | C06 | H062 | 110.2° | 109.5° |
| C04 | C07 | O18 | 108.6° | 109.4° |
| C07 | C04 | C03 | 126.6° | 127.1° |
| C07 | C04 | N05 | 127.8° | 127.0° |
| C04 | C07 | H072 | 109.7° | 109.5° |
| C04 | C07 | H071 | 109.7° | 109.5° |
| C07 | O18 | C19 | 117.2° | 117.0° |
| O18 | C07 | H072 | 109.7° | 109.5° |
| O18 | C07 | H071 | 109.7° | 109.5° |
| C04 | C03 | N02 | 106.7° | 105.9° |
| C03 | C04 | N05 | 105.6° | 105.9° |
| C03 | N02 | N01 | 108.1° | 108.7° |
| C04 | N05 | N01 | 108.9° | 108.7° |
| N02 | N01 | N05 | 110.7° | 110.8° |
| N02 | N01 | H1 | 124.6° | 124.6° |
| O18 | C19 | C21 | 120.6° | 120.0° |
| O18 | C19 | O20 | 119.7° | 120.0° |
| C21 | C19 | O20 | 119.7° | 120.0° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.5° | 109.4° |
| C19 | C21 | H213 | 109.4° | 109.5° |
| N05 | N01 | H1 | 124.6° | 124.6° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | S09 | O11 | C12 | 117.8° | 122.9° |
| O10 | S09 | O11 | N08 | 116.5° | 123.0° |
| O10 | S09 | C12 | N08 | 122.7° | 113.6° |
| O10 | S09 | C12 | C15 | 134.9° | 156.4° |
| O10 | S09 | C12 | C14 | 44.4° | 22.7° |
| O10 | S09 | N08 | C06 | 150.1° | 48.5° |
| O10 | S09 | N08 | H081 | 28.6° | 131.5° |
| O11 | S09 | C12 | N08 | 125.4° | 113.6° |
| O11 | S09 | C12 | C15 | 22.9° | 23.6° |
| O11 | S09 | C12 | C14 | 156.4° | 155.6° |
| O11 | S09 | N08 | C06 | 38.5° | 178.5° |
| O11 | S09 | N08 | H081 | 83.0° | 1.5° |
| S09 | C12 | C15 | C14 | 179.3° | 179.1° |
| S09 | C12 | C15 | C16 | 179.7° | 180.0° |
| S09 | C12 | C14 | C13 | 179.8° | 179.7° |
| C12 | S09 | N08 | C06 | 86.4° | 65.0° |
| S09 | C12 | C15 | H151 | 0.3° | 0.6° |
| S09 | C12 | C14 | H141 | 0.2° | 0.3° |
| C12 | S09 | N08 | H081 | 152.2° | 115.0° |
| N08 | S09 | C12 | C15 | 102.4° | 90.0° |
| N08 | S09 | C12 | C14 | 78.2° | 90.9° |
| S09 | N08 | C06 | H081 | 121.4° | 180.0° |
| S09 | N08 | C06 | C03 | 101.0° | 165.0° |
| S09 | N08 | C06 | H061 | 18.5° | 45.0° |
| S09 | N08 | C06 | H062 | 139.4° | 75.0° |
| C12 | C15 | C16 | H151 | 180.0° | 179.4° |
| C15 | C12 | C14 | C13 | 0.5° | 0.6° |
| C12 | C15 | C16 | C17 | 0.5° | 0.6° |
| C15 | C12 | C14 | H141 | 179.5° | 179.5° |
| C12 | C15 | C16 | H161 | 179.5° | 180.0° |
| C14 | C12 | C15 | C16 | 0.3° | 0.9° |
| C12 | C14 | C13 | H141 | 180.0° | 179.9° |
| C12 | C14 | C13 | C17 | 0.9° | 0.0° |
| C12 | C14 | C13 | H131 | 179.1° | 179.7° |
| C14 | C12 | C15 | H151 | 179.7° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 179.4° |
| C15 | C16 | C17 | C13 | 0.9° | 0.0° |
| C15 | C16 | C17 | H171 | 179.1° | 180.0° |
| C14 | C13 | C17 | C16 | 1.1° | 0.3° |
| C14 | C13 | C17 | H131 | 180.0° | 179.7° |
| C14 | C13 | C17 | H171 | 178.9° | 179.7° |
| N08 | C06 | C03 | H061 | 119.5° | 120.0° |
| N08 | C06 | C03 | H062 | 119.5° | 120.0° |
| N08 | C06 | C03 | C04 | 119.6° | 90.0° |
| N08 | C06 | C03 | N02 | 58.6° | 89.7° |
| N08 | C06 | H061 | H062 | 121.3° | 120.0° |
| C16 | C17 | C13 | H171 | 180.0° | 180.0° |
| C16 | C17 | C13 | H131 | 178.9° | 180.0° |
| C17 | C16 | C15 | H151 | 179.5° | 180.0° |
| C17 | C13 | C14 | H141 | 179.1° | 179.9° |
| C13 | C17 | C16 | H161 | 179.1° | 179.4° |
| C06 | C03 | C04 | C07 | 1.0° | 0.2° |
| C06 | C03 | C04 | N02 | 178.6° | 179.8° |
| C06 | C03 | C04 | N05 | 179.0° | 179.7° |
| C06 | C03 | N02 | N01 | 178.9° | 179.8° |
| C03 | C06 | H061 | H062 | 121.4° | 120.0° |
| C03 | C06 | N08 | H081 | 137.5° | 15.0° |
| C04 | C07 | O18 | H072 | 119.9° | 120.0° |
| C04 | C07 | O18 | H071 | 119.9° | 120.0° |
| C07 | C04 | C03 | N05 | 180.0° | 180.0° |
| C07 | C04 | C03 | N02 | 179.6° | 180.0° |
| C04 | C07 | O18 | C19 | 53.1° | 180.0° |
| C07 | C04 | N05 | N01 | 179.7° | 180.0° |
| C04 | C07 | H072 | H071 | 120.4° | 120.0° |
| O18 | C07 | C04 | C03 | 139.4° | 90.0° |
| O18 | C07 | C04 | N05 | 40.5° | 90.0° |
| C07 | O18 | C19 | C21 | 65.9° | 180.0° |
| C07 | O18 | C19 | O20 | 115.5° | 0.0° |
| O18 | C07 | H072 | H071 | 120.4° | 120.0° |
| C04 | C03 | N02 | N01 | 0.4° | 0.0° |
| C03 | C04 | N05 | N01 | 0.4° | 0.1° |
| C04 | C03 | C06 | H061 | 0.1° | 150.0° |
| C04 | C03 | C06 | H062 | 120.9° | 30.0° |
| C03 | C04 | C07 | H072 | 100.7° | 150.0° |
| C03 | C04 | C07 | H071 | 19.6° | 30.0° |
| N02 | C03 | C04 | N05 | 0.4° | 0.0° |
| C03 | N02 | N01 | N05 | 0.1° | 0.0° |
| N02 | C03 | C06 | H061 | 178.2° | 30.3° |
| N02 | C03 | C06 | H062 | 60.9° | 150.3° |
| C03 | N02 | N01 | H1 | 179.9° | 179.9° |
| C04 | N05 | N01 | N02 | 0.2° | 0.0° |
| N05 | C04 | C07 | H072 | 79.4° | 30.0° |
| N05 | C04 | C07 | H071 | 160.4° | 150.0° |
| C04 | N05 | N01 | H1 | 179.8° | 179.9° |
| N02 | N01 | N05 | H1 | 180.0° | 179.9° |
| O18 | C19 | C21 | O20 | 178.6° | 180.0° |
| O18 | C19 | C21 | H211 | 178.6° | 180.0° |
| O18 | C19 | C21 | H212 | 58.6° | 60.0° |
| O18 | C19 | C21 | H213 | 61.4° | 59.9° |
| C19 | O18 | C07 | H072 | 173.0° | 60.0° |
| C19 | O18 | C07 | H071 | 66.8° | 60.0° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H213 | 120.0° | 120.1° |
| C19 | C21 | H212 | H213 | 120.0° | 119.9° |
| O20 | C19 | C21 | H211 | 0.0° | 0.0° |
| O20 | C19 | C21 | H212 | 120.0° | 120.0° |
| O20 | C19 | C21 | H213 | 120.0° | 120.1° |
| H131 | C13 | C17 | H171 | 1.1° | 0.0° |
| H131 | C13 | C14 | H141 | 0.9° | 0.2° |
| H151 | C15 | C16 | H161 | 0.5° | 0.6° |
| H171 | C17 | C16 | H161 | 0.9° | 0.6° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H061 | C06 | N08 | H081 | 102.9° | 135.0° |
| H062 | C06 | N08 | H081 | 18.0° | 105.0° |
