92R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | C5 | sing | 1.47Å | 1.47Å | |
| C9 | N | sing | 1.35Å | 1.38Å | |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C8 | sing | 1.38Å | 1.38Å | |
| C8 | C7 | doub | 1.36Å | 1.35Å | |
| C8 | C10 | sing | 1.48Å | 1.47Å | |
| C7 | C6 | sing | 1.42Å | 1.44Å | |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C10 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C16 | sing | 1.47Å | 1.46Å | |
| N1 | C15 | sing | 1.47Å | 1.46Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | C5 | 123.6° | 120.6° |
| O1 | C9 | N | 120.9° | 120.5° |
| C5 | C9 | N | 115.5° | 118.9° |
| C9 | C5 | C4 | 119.9° | 121.6° |
| C9 | C5 | C6 | 119.9° | 118.6° |
| C9 | N | C8 | 125.4° | 121.4° |
| C9 | N | H | 117.3° | 119.3° |
| C4 | C5 | C6 | 120.2° | 119.8° |
| C5 | C4 | C3 | 120.3° | 119.7° |
| C5 | C4 | H4 | 119.9° | 120.1° |
| C5 | C6 | C7 | 119.3° | 118.9° |
| C5 | C6 | C1 | 118.1° | 119.5° |
| C4 | C3 | C2 | 120.5° | 120.7° |
| C3 | C4 | H4 | 119.9° | 120.1° |
| C4 | C3 | H3 | 119.7° | 119.6° |
| C3 | C2 | C1 | 119.6° | 120.7° |
| C2 | C3 | H3 | 119.7° | 119.7° |
| C3 | C2 | H2 | 120.2° | 119.6° |
| C2 | C1 | C6 | 121.3° | 119.5° |
| C2 | C1 | O | 123.8° | 120.2° |
| C1 | C2 | H2 | 120.2° | 119.7° |
| N | C8 | C7 | 119.3° | 122.1° |
| N | C8 | C10 | 117.0° | 118.9° |
| C8 | N | H | 117.3° | 119.3° |
| C7 | C8 | C10 | 123.7° | 119.0° |
| C8 | C7 | C6 | 120.6° | 120.1° |
| C8 | C7 | H7 | 119.7° | 119.9° |
| C8 | C10 | C18 | 120.8° | 120.1° |
| C8 | C10 | C11 | 120.8° | 120.1° |
| C7 | C6 | C1 | 122.6° | 121.6° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C6 | C1 | O | 114.8° | 120.3° |
| C1 | O | C | 117.5° | 117.1° |
| O | C | HC1 | 109.5° | 109.4° |
| O | C | HC2 | 109.5° | 109.5° |
| O | C | HC3 | 109.5° | 109.5° |
| C18 | C10 | C11 | 118.4° | 119.7° |
| C10 | C18 | C17 | 120.6° | 119.8° |
| C10 | C18 | H18 | 119.7° | 120.1° |
| C10 | C11 | C12 | 120.6° | 119.8° |
| C10 | C11 | H11 | 119.7° | 120.1° |
| C18 | C17 | C13 | 121.1° | 120.1° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C18 | C17 | H17 | 119.5° | 119.9° |
| C17 | C13 | C12 | 118.2° | 120.3° |
| C17 | C13 | C14 | 120.9° | 119.9° |
| C13 | C17 | H17 | 119.5° | 119.9° |
| C12 | C13 | C14 | 120.9° | 119.9° |
| C13 | C12 | C11 | 121.1° | 120.2° |
| C13 | C12 | H12 | 119.4° | 119.9° |
| C13 | C14 | N1 | 113.4° | 109.5° |
| C13 | C14 | H141 | 108.5° | 109.5° |
| C13 | C14 | H142 | 108.5° | 109.5° |
| C12 | C11 | H11 | 119.7° | 120.1° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C14 | N1 | C16 | 110.8° | 111.0° |
| C14 | N1 | C15 | 110.8° | 111.0° |
| N1 | C14 | H141 | 108.5° | 109.5° |
| N1 | C14 | H142 | 108.5° | 109.5° |
| C16 | N1 | C15 | 110.0° | 111.0° |
| N1 | C16 | H161 | 109.5° | 109.5° |
| N1 | C16 | H162 | 109.5° | 109.5° |
| N1 | C16 | H163 | 109.5° | 109.5° |
| N1 | C15 | H151 | 109.5° | 109.5° |
| N1 | C15 | H152 | 109.5° | 109.4° |
| N1 | C15 | H153 | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.4° |
| HC1 | C | HC3 | 109.4° | 109.4° |
| HC2 | C | HC3 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | C5 | N | 179.8° | 179.7° |
| O1 | C9 | C5 | C4 | 0.7° | 0.0° |
| O1 | C9 | C5 | C6 | 179.4° | 180.0° |
| O1 | C9 | N | C8 | 179.7° | 180.0° |
| O1 | C9 | N | H | 0.3° | 0.1° |
| C9 | C5 | C4 | C6 | 179.9° | 180.0° |
| C9 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C9 | N | C8 | 0.1° | 0.3° |
| C9 | C5 | C6 | C7 | 0.3° | 0.0° |
| C9 | C5 | C6 | C1 | 179.8° | 180.0° |
| C5 | C9 | N | H | 179.9° | 179.7° |
| C9 | C5 | C4 | H4 | 0.1° | 0.1° |
| N | C9 | C5 | C4 | 179.5° | 179.7° |
| N | C9 | C5 | C6 | 0.4° | 0.3° |
| C9 | N | C8 | H | 180.0° | 180.0° |
| C9 | N | C8 | C7 | 0.2° | 0.0° |
| C9 | N | C8 | C10 | 179.3° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C5 | C6 | C7 | C1 | 179.8° | 180.0° |
| C5 | C6 | C1 | O | 179.3° | 179.9° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | O | 179.4° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C1 | C6 | C7 | 179.5° | 180.0° |
| C2 | C1 | C6 | O | 179.7° | 180.0° |
| C2 | C1 | O | C | 0.7° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| N | C8 | C7 | C10 | 179.6° | 180.0° |
| N | C8 | C7 | C6 | 0.3° | 0.3° |
| N | C8 | C10 | C18 | 75.8° | 0.0° |
| N | C8 | C10 | C11 | 104.1° | 179.7° |
| N | C8 | C7 | H7 | 179.7° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.7° |
| C8 | C7 | C6 | C1 | 179.8° | 179.7° |
| C7 | C8 | C10 | C18 | 103.7° | 180.0° |
| C7 | C8 | C10 | C11 | 76.4° | 0.3° |
| C7 | C8 | N | H | 179.8° | 180.0° |
| C10 | C8 | C7 | C6 | 179.3° | 179.7° |
| C8 | C10 | C18 | C11 | 179.9° | 179.7° |
| C8 | C10 | C18 | C17 | 179.7° | 180.0° |
| C8 | C10 | C11 | C12 | 179.8° | 179.7° |
| C10 | C8 | N | H | 0.6° | 0.0° |
| C10 | C8 | C7 | H7 | 0.8° | 0.0° |
| C8 | C10 | C18 | H18 | 0.3° | 0.0° |
| C8 | C10 | C11 | H11 | 0.2° | 0.0° |
| C7 | C6 | C1 | O | 0.9° | 0.1° |
| C6 | C1 | O | C | 179.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C7 | H7 | 0.2° | 0.1° |
| O | C1 | C2 | H2 | 0.5° | 0.0° |
| C1 | O | C | HC1 | 180.0° | 60.0° |
| C1 | O | C | HC2 | 60.0° | 179.9° |
| C1 | O | C | HC3 | 60.0° | 59.9° |
| O | C | HC1 | HC2 | 120.0° | 120.0° |
| O | C | HC1 | HC3 | 120.0° | 119.9° |
| O | C | HC2 | HC3 | 120.0° | 120.1° |
| C10 | C18 | C17 | H18 | 180.0° | 180.0° |
| C10 | C18 | C17 | C13 | 0.1° | 0.1° |
| C18 | C10 | C11 | C12 | 0.1° | 0.5° |
| C18 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C18 | C17 | H17 | 179.9° | 180.0° |
| C11 | C10 | C18 | C17 | 0.1° | 0.2° |
| C10 | C11 | C12 | C13 | 0.1° | 0.5° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C18 | H18 | 179.9° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C18 | C17 | C13 | H17 | 180.0° | 180.0° |
| C18 | C17 | C13 | C12 | 0.1° | 0.1° |
| C18 | C17 | C13 | C14 | 179.6° | 180.0° |
| C17 | C13 | C12 | C14 | 179.7° | 180.0° |
| C17 | C13 | C12 | C11 | 0.1° | 0.2° |
| C17 | C13 | C14 | N1 | 31.2° | 90.0° |
| C13 | C17 | C18 | H18 | 179.9° | 179.9° |
| C17 | C13 | C12 | H12 | 179.9° | 180.0° |
| C17 | C13 | C14 | H141 | 89.4° | 150.0° |
| C17 | C13 | C14 | H142 | 151.8° | 30.1° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | N1 | 149.1° | 90.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.8° |
| C12 | C13 | C17 | H17 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 90.3° | 30.0° |
| C12 | C13 | C14 | H142 | 28.5° | 150.0° |
| C14 | C13 | C12 | C11 | 179.6° | 179.7° |
| C13 | C14 | N1 | H141 | 120.6° | 120.0° |
| C13 | C14 | N1 | H142 | 120.6° | 120.0° |
| C13 | C14 | N1 | C16 | 123.5° | 170.0° |
| C13 | C14 | N1 | C15 | 114.1° | 66.1° |
| C14 | C13 | C17 | H17 | 0.4° | 0.0° |
| C14 | C13 | C12 | H12 | 0.4° | 0.0° |
| C13 | C14 | H141 | H142 | 118.2° | 120.0° |
| C14 | N1 | C16 | C15 | 122.8° | 123.9° |
| N1 | C14 | H141 | H142 | 118.2° | 120.0° |
| C14 | N1 | C16 | H161 | 180.0° | 60.0° |
| C14 | N1 | C16 | H162 | 60.0° | 180.0° |
| C14 | N1 | C16 | H163 | 60.0° | 60.1° |
| C14 | N1 | C15 | H151 | 180.0° | 60.1° |
| C14 | N1 | C15 | H152 | 60.0° | 180.0° |
| C14 | N1 | C15 | H153 | 60.0° | 60.0° |
| C16 | N1 | C14 | H141 | 115.9° | 50.0° |
| C16 | N1 | C14 | H142 | 2.9° | 70.0° |
| N1 | C16 | H161 | H162 | 120.0° | 120.0° |
| N1 | C16 | H161 | H163 | 120.0° | 120.0° |
| N1 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | N1 | C15 | H151 | 57.2° | 176.0° |
| C16 | N1 | C15 | H152 | 177.1° | 56.1° |
| C16 | N1 | C15 | H153 | 62.8° | 63.9° |
| C15 | N1 | C14 | H141 | 6.5° | 173.9° |
| C15 | N1 | C14 | H142 | 125.3° | 54.0° |
| C15 | N1 | C16 | H161 | 57.2° | 63.9° |
| C15 | N1 | C16 | H162 | 62.9° | 56.1° |
| C15 | N1 | C16 | H163 | 177.1° | 176.0° |
| N1 | C15 | H151 | H152 | 120.0° | 119.9° |
| N1 | C15 | H151 | H153 | 120.0° | 120.1° |
| N1 | C15 | H152 | H153 | 120.0° | 120.0° |
| H4 | C4 | C3 | H3 | 0.2° | 0.0° |
| H3 | C3 | C2 | H2 | 0.1° | 0.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H18 | C18 | C17 | H17 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H161 | C16 | H162 | H163 | 119.9° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
