ROS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.46Å | Aromatic |
| C1 | C13 | sing | 1.41Å | 1.38Å | Aromatic |
| C1 | N1 | doub | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | O2 | sing | 1.35Å | 1.49Å | Aromatic |
| C3 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| O2 | C4 | sing | 1.35Å | 1.28Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.36Å | 1.41Å | |
| C7 | C8 | doub | 1.36Å | 1.45Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.42Å | 1.51Å | Aromatic |
| C10 | C11 | doub | 1.42Å | 1.41Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.46Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| N1 | C20 | sing | 1.47Å | 1.46Å | |
| N1 | C21 | sing | 1.47Å | 1.48Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.12Å | |
| N2 | C22 | sing | 1.46Å | 1.48Å | |
| N2 | C23 | sing | 1.46Å | 1.51Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C23 | H233 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C13 | 122.5° | 120.4° |
| C2 | C1 | N1 | 120.0° | 119.8° |
| C1 | C2 | C3 | 113.1° | 119.9° |
| C1 | C2 | H2 | 125.2° | 120.1° |
| C13 | C1 | N1 | 117.5° | 119.8° |
| C1 | C13 | C12 | 123.3° | 120.3° |
| C1 | C13 | H13 | 116.6° | 119.9° |
| C1 | N1 | C20 | 122.1° | 120.0° |
| C1 | N1 | C21 | 126.4° | 120.0° |
| C3 | C2 | H2 | 121.7° | 120.0° |
| C2 | C3 | O2 | 110.9° | 120.1° |
| C2 | C3 | C11 | 127.0° | 119.4° |
| O2 | C3 | C11 | 122.2° | 120.6° |
| C3 | O2 | C4 | 110.4° | 121.7° |
| C3 | C11 | C10 | 128.4° | 119.4° |
| C3 | C11 | C12 | 119.1° | 120.1° |
| O2 | C4 | C5 | 106.2° | 120.0° |
| O2 | C4 | C9 | 128.7° | 120.6° |
| C5 | C4 | C9 | 125.0° | 119.4° |
| C4 | C5 | C6 | 114.0° | 119.9° |
| C4 | C5 | H5 | 123.6° | 120.1° |
| C4 | C9 | C8 | 120.0° | 120.1° |
| C4 | C9 | C10 | 125.8° | 119.5° |
| C6 | C5 | H5 | 122.3° | 120.1° |
| C5 | C6 | C7 | 122.6° | 120.4° |
| C5 | C6 | N2 | 113.0° | 119.8° |
| C7 | C6 | N2 | 124.4° | 119.8° |
| C6 | C7 | C8 | 120.6° | 120.3° |
| C6 | C7 | H7 | 118.5° | 119.9° |
| C6 | N2 | C22 | 131.6° | 120.0° |
| C6 | N2 | C23 | 117.2° | 120.0° |
| C8 | C7 | H7 | 120.9° | 119.8° |
| C7 | C8 | C9 | 117.7° | 119.9° |
| C7 | C8 | H8 | 121.5° | 120.1° |
| C9 | C8 | H8 | 120.8° | 120.0° |
| C8 | C9 | C10 | 114.3° | 120.4° |
| C9 | C10 | C11 | 104.5° | 118.2° |
| C9 | C10 | C14 | 123.1° | 120.9° |
| C11 | C10 | C14 | 132.5° | 120.9° |
| C10 | C11 | C12 | 112.4° | 120.5° |
| C10 | C14 | C15 | 125.5° | 120.2° |
| C10 | C14 | C19 | 118.7° | 120.1° |
| C11 | C12 | C13 | 115.1° | 120.0° |
| C11 | C12 | H12 | 123.6° | 120.0° |
| C13 | C12 | H12 | 121.3° | 120.0° |
| C12 | C13 | H13 | 120.1° | 119.8° |
| C15 | C14 | C19 | 115.8° | 119.7° |
| C14 | C15 | C16 | 126.2° | 119.9° |
| C14 | C15 | H15 | 117.6° | 120.0° |
| C14 | C19 | C18 | 116.1° | 119.8° |
| C14 | C19 | H19 | 123.9° | 120.1° |
| C16 | C15 | H15 | 116.2° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.2° |
| C15 | C16 | H16 | 118.2° | 119.9° |
| C17 | C16 | H16 | 122.2° | 119.9° |
| C16 | C17 | C18 | 112.7° | 120.3° |
| C16 | C17 | H17 | 124.8° | 119.8° |
| C18 | C17 | H17 | 122.4° | 119.9° |
| C17 | C18 | C19 | 129.5° | 120.2° |
| C17 | C18 | H18 | 115.8° | 119.9° |
| C19 | C18 | H18 | 114.6° | 119.9° |
| C18 | C19 | H19 | 120.0° | 120.1° |
| C20 | N1 | C21 | 111.5° | 120.0° |
| N1 | C20 | H201 | 122.1° | 109.5° |
| N1 | C20 | H202 | 107.7° | 109.4° |
| N1 | C20 | H203 | 107.7° | 109.5° |
| N1 | C21 | H211 | 126.4° | 109.5° |
| N1 | C21 | H212 | 106.3° | 109.5° |
| N1 | C21 | H213 | 106.3° | 109.4° |
| H201 | C20 | H202 | 107.7° | 109.5° |
| H201 | C20 | H203 | 107.8° | 109.5° |
| H202 | C20 | H203 | 102.2° | 109.5° |
| H211 | C21 | H212 | 106.2° | 109.5° |
| H211 | C21 | H213 | 106.2° | 109.5° |
| H212 | C21 | H213 | 103.2° | 109.4° |
| C22 | N2 | C23 | 111.1° | 120.1° |
| N2 | C22 | H221 | 131.6° | 109.5° |
| N2 | C22 | H222 | 104.5° | 109.4° |
| N2 | C22 | H223 | 104.5° | 109.5° |
| N2 | C23 | H231 | 117.2° | 109.5° |
| N2 | C23 | H232 | 109.3° | 109.4° |
| N2 | C23 | H233 | 109.4° | 109.4° |
| H221 | C22 | H222 | 104.5° | 109.5° |
| H221 | C22 | H223 | 104.6° | 109.5° |
| H222 | C22 | H223 | 104.4° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H232 | C23 | H233 | 100.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C13 | N1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.4° |
| C1 | C2 | C3 | O2 | 179.9° | 179.7° |
| C1 | C2 | C3 | C11 | 0.1° | 0.6° |
| C2 | C1 | C13 | C12 | 0.0° | 0.3° |
| C2 | C1 | C13 | H13 | 180.0° | 179.7° |
| C2 | C1 | N1 | C20 | 0.8° | 179.7° |
| C2 | C1 | N1 | C21 | 179.7° | 0.4° |
| C13 | C1 | C2 | C3 | 0.2° | 0.6° |
| C13 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C13 | C12 | C11 | 0.3° | 0.0° |
| C1 | C13 | C12 | H13 | 180.0° | 180.0° |
| C1 | C13 | C12 | H12 | 179.7° | 179.9° |
| C13 | C1 | N1 | C20 | 179.2° | 0.0° |
| C13 | C1 | N1 | C21 | 0.3° | 180.0° |
| N1 | C1 | C2 | C3 | 179.9° | 179.7° |
| N1 | C1 | C2 | H2 | 0.1° | 0.3° |
| N1 | C1 | C13 | C12 | 180.0° | 180.0° |
| N1 | C1 | C13 | H13 | 0.0° | 0.0° |
| C1 | N1 | C20 | C21 | 179.6° | 179.9° |
| C1 | N1 | C20 | H201 | 180.0° | 180.0° |
| C1 | N1 | C20 | H202 | 54.8° | 60.0° |
| C1 | N1 | C20 | H203 | 54.7° | 60.0° |
| C1 | N1 | C21 | H211 | 180.0° | 180.0° |
| C1 | N1 | C21 | H212 | 54.7° | 59.9° |
| C1 | N1 | C21 | H213 | 54.7° | 60.0° |
| C2 | C3 | O2 | C11 | 179.9° | 179.6° |
| C2 | C3 | O2 | C4 | 179.5° | 179.7° |
| C2 | C3 | C11 | C10 | 179.5° | 179.7° |
| C2 | C3 | C11 | C12 | 0.4° | 0.3° |
| H2 | C2 | C3 | O2 | 0.1° | 0.3° |
| H2 | C2 | C3 | C11 | 179.9° | 180.0° |
| C3 | O2 | C4 | C5 | 179.5° | 180.0° |
| C3 | O2 | C4 | C9 | 0.2° | 0.0° |
| O2 | C3 | C11 | C10 | 0.4° | 0.1° |
| O2 | C3 | C11 | C12 | 179.7° | 179.9° |
| C11 | C3 | O2 | C4 | 0.4° | 0.0° |
| C3 | C11 | C10 | C9 | 0.2° | 0.1° |
| C3 | C11 | C10 | C12 | 179.9° | 180.0° |
| C3 | C11 | C10 | C14 | 179.9° | 179.9° |
| C3 | C11 | C12 | C13 | 0.5° | 0.0° |
| C3 | C11 | C12 | H12 | 179.5° | 179.9° |
| O2 | C4 | C5 | C9 | 179.7° | 180.0° |
| O2 | C4 | C5 | C6 | 179.6° | 180.0° |
| O2 | C4 | C5 | H5 | 0.4° | 0.0° |
| O2 | C4 | C9 | C8 | 179.0° | 180.0° |
| O2 | C4 | C9 | C10 | 0.9° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | N2 | 178.8° | 180.0° |
| C5 | C4 | C9 | C8 | 1.3° | 0.0° |
| C5 | C4 | C9 | C10 | 178.8° | 180.0° |
| C9 | C4 | C5 | C6 | 0.6° | 0.0° |
| C9 | C4 | C5 | H5 | 179.4° | 179.9° |
| C4 | C9 | C8 | C7 | 0.8° | 0.0° |
| C4 | C9 | C8 | C10 | 179.9° | 180.0° |
| C4 | C9 | C8 | H8 | 179.2° | 180.0° |
| C4 | C9 | C10 | C11 | 0.8° | 0.1° |
| C4 | C9 | C10 | C14 | 179.5° | 179.9° |
| C5 | C6 | C7 | N2 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.0° | 180.0° |
| C5 | C6 | N2 | C22 | 1.4° | 6.3° |
| C5 | C6 | N2 | C23 | 179.5° | 173.7° |
| H5 | C5 | C6 | C7 | 179.4° | 180.0° |
| H5 | C5 | C6 | N2 | 1.2° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C6 | N2 | C22 | 178.0° | 173.7° |
| C7 | C6 | N2 | C23 | 1.1° | 6.3° |
| N2 | C6 | C7 | C8 | 178.3° | 179.9° |
| N2 | C6 | C7 | H7 | 1.7° | 0.0° |
| C6 | N2 | C22 | C23 | 179.1° | 180.0° |
| C6 | N2 | C22 | H221 | 180.0° | 4.7° |
| C6 | N2 | C22 | H222 | 54.7° | 124.7° |
| C6 | N2 | C22 | H223 | 54.7° | 115.4° |
| C6 | N2 | C23 | H231 | 180.0° | 4.7° |
| C6 | N2 | C23 | H232 | 54.7° | 124.7° |
| C6 | N2 | C23 | H233 | 54.7° | 115.3° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.3° | 180.0° |
| H7 | C7 | C8 | C9 | 179.7° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| C8 | C9 | C10 | C11 | 179.1° | 179.9° |
| C8 | C9 | C10 | C14 | 0.6° | 0.0° |
| H8 | C8 | C9 | C10 | 0.6° | 0.0° |
| C9 | C10 | C11 | C14 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 179.7° | 179.9° |
| C9 | C10 | C14 | C15 | 110.8° | 115.0° |
| C9 | C10 | C14 | C19 | 68.9° | 65.2° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C10 | C11 | C12 | H12 | 0.6° | 0.1° |
| C11 | C10 | C14 | C15 | 68.9° | 65.0° |
| C11 | C10 | C14 | C19 | 111.4° | 114.8° |
| C14 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C14 | C15 | C19 | 179.7° | 179.8° |
| C10 | C14 | C15 | C16 | 179.1° | 180.0° |
| C10 | C14 | C15 | H15 | 0.9° | 0.0° |
| C10 | C14 | C19 | C18 | 179.0° | 179.7° |
| C10 | C14 | C19 | H19 | 1.0° | 0.2° |
| C11 | C12 | C13 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C14 | C19 | C18 | 0.7° | 0.5° |
| C15 | C14 | C19 | H19 | 179.3° | 180.0° |
| C19 | C14 | C15 | C16 | 0.6° | 0.2° |
| C19 | C14 | C15 | H15 | 179.4° | 179.8° |
| C14 | C19 | C18 | C17 | 0.2° | 0.5° |
| C14 | C19 | C18 | H19 | 180.0° | 179.5° |
| C14 | C19 | C18 | H18 | 179.8° | 179.8° |
| C15 | C16 | C17 | H16 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | H17 | 179.4° | 180.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| H16 | C16 | C17 | C18 | 179.3° | 180.0° |
| H16 | C16 | C17 | H17 | 0.6° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| H17 | C17 | C18 | C19 | 179.6° | 179.8° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.2° |
| N1 | C20 | H201 | H202 | 125.2° | 119.9° |
| N1 | C20 | H201 | H203 | 125.3° | 120.0° |
| N1 | C20 | H202 | H203 | 113.3° | 120.0° |
| C20 | N1 | C21 | H211 | 0.4° | 0.0° |
| C20 | N1 | C21 | H212 | 124.9° | 120.0° |
| C20 | N1 | C21 | H213 | 125.7° | 120.0° |
| C21 | N1 | C20 | H201 | 0.4° | 0.1° |
| C21 | N1 | C20 | H202 | 125.6° | 120.0° |
| C21 | N1 | C20 | H203 | 124.9° | 120.0° |
| N1 | C21 | H211 | H212 | 125.3° | 120.0° |
| N1 | C21 | H211 | H213 | 125.3° | 120.0° |
| N1 | C21 | H212 | H213 | 111.6° | 119.9° |
| H201 | C20 | H202 | H203 | 113.4° | 120.1° |
| H211 | C21 | H212 | H213 | 111.5° | 120.0° |
| N2 | C22 | H221 | H222 | 125.3° | 120.0° |
| N2 | C22 | H221 | H223 | 125.2° | 120.0° |
| N2 | C22 | H222 | H223 | 109.5° | 119.9° |
| C22 | N2 | C23 | H231 | 0.7° | 175.3° |
| C22 | N2 | C23 | H232 | 124.6° | 55.3° |
| C22 | N2 | C23 | H233 | 126.0° | 64.7° |
| C23 | N2 | C22 | H221 | 0.9° | 175.3° |
| C23 | N2 | C22 | H222 | 126.1° | 55.3° |
| C23 | N2 | C22 | H223 | 124.4° | 64.6° |
| N2 | C23 | H231 | H232 | 125.2° | 120.0° |
| N2 | C23 | H231 | H233 | 125.3° | 120.0° |
| N2 | C23 | H232 | H233 | 115.1° | 119.9° |
| H221 | C22 | H222 | H223 | 109.6° | 120.0° |
| H231 | C23 | H232 | H233 | 115.2° | 120.0° |
