31A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.22Å | 1.34Å | |
| C9 | N1 | sing | 1.35Å | 1.29Å | |
| C9 | C10 | sing | 1.47Å | 1.50Å | |
| N1 | C | sing | 1.38Å | 1.34Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C | N | doub | 1.29Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C2 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | O | sing | 1.36Å | 1.37Å | |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| O | C7 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.48Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.36Å | |
| O2 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C15 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C14 | sing | 1.47Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | N1 | 118.5° | 120.0° |
| O1 | C9 | C10 | 120.2° | 120.0° |
| N1 | C9 | C10 | 120.9° | 120.0° |
| C9 | N1 | C | 118.0° | 120.0° |
| C9 | N1 | H1 | 121.0° | 120.0° |
| C9 | C10 | C20 | 119.0° | 120.2° |
| C9 | C10 | C11 | 123.1° | 120.2° |
| N1 | C | C1 | 121.1° | 120.0° |
| N1 | C | N | 119.7° | 120.0° |
| C | N1 | H1 | 121.0° | 120.0° |
| C1 | C | N | 119.2° | 120.0° |
| C | C1 | C2 | 107.5° | 109.5° |
| C | C1 | H11C | 110.0° | 109.5° |
| C | C1 | H12C | 110.0° | 109.4° |
| C | N | H | 112.0° | 120.0° |
| C1 | C2 | C8 | 120.1° | 120.0° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C2 | C1 | H11C | 110.0° | 109.5° |
| C2 | C1 | H12C | 110.0° | 109.5° |
| C8 | C2 | C3 | 121.1° | 120.0° |
| C2 | C8 | C6 | 118.7° | 120.0° |
| C2 | C8 | H8 | 120.6° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.1° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| C8 | C6 | O | 120.4° | 120.0° |
| C8 | C6 | C5 | 121.8° | 119.9° |
| C6 | C8 | H8 | 120.6° | 120.0° |
| O | C6 | C5 | 117.8° | 120.1° |
| C6 | O | C7 | 123.3° | 117.0° |
| C6 | C5 | C4 | 119.2° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| O | C7 | H71C | 109.5° | 109.4° |
| O | C7 | H72C | 109.5° | 109.4° |
| O | C7 | H73C | 109.5° | 109.5° |
| C5 | C4 | C3 | 117.9° | 120.1° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C5 | C4 | H4 | 121.1° | 120.0° |
| C4 | C3 | H3 | 119.3° | 119.9° |
| C3 | C4 | H4 | 121.0° | 119.9° |
| C20 | C10 | C11 | 117.8° | 119.6° |
| C10 | C20 | C19 | 120.7° | 119.9° |
| C10 | C20 | H20 | 119.6° | 120.1° |
| C10 | C11 | C17 | 120.0° | 119.7° |
| C10 | C11 | O2 | 117.3° | 120.2° |
| C20 | C19 | C18 | 122.5° | 120.3° |
| C19 | C20 | H20 | 119.7° | 120.0° |
| C20 | C19 | H19 | 118.8° | 119.8° |
| C19 | C18 | C17 | 119.4° | 120.4° |
| C18 | C19 | H19 | 118.8° | 119.8° |
| C19 | C18 | H18 | 120.3° | 119.8° |
| C18 | C17 | C11 | 119.6° | 120.1° |
| C17 | C18 | H18 | 120.3° | 119.8° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C17 | C11 | O2 | 122.7° | 120.1° |
| C11 | C17 | H17 | 120.2° | 120.0° |
| C11 | O2 | C12 | 116.5° | 117.0° |
| O2 | C12 | C16 | 108.5° | 109.5° |
| O2 | C12 | C13 | 110.2° | 109.5° |
| O2 | C12 | H12 | 108.7° | 109.6° |
| C16 | C12 | C13 | 114.5° | 109.1° |
| C12 | C16 | C15 | 107.2° | 109.3° |
| C16 | C12 | H12 | 107.4° | 109.5° |
| C12 | C16 | H161 | 110.0° | 109.5° |
| C12 | C16 | H162 | 110.0° | 109.5° |
| C12 | C13 | C14 | 113.8° | 109.3° |
| C13 | C12 | H12 | 107.3° | 109.5° |
| C12 | C13 | H131 | 108.4° | 109.5° |
| C12 | C13 | H132 | 108.4° | 109.5° |
| C16 | C15 | N2 | 113.3° | 109.5° |
| C15 | C16 | H161 | 110.0° | 109.5° |
| C15 | C16 | H162 | 110.1° | 109.5° |
| C16 | C15 | H151 | 108.5° | 109.4° |
| C16 | C15 | H152 | 108.5° | 109.4° |
| C15 | N2 | C14 | 118.3° | 111.2° |
| N2 | C15 | H151 | 108.5° | 109.5° |
| N2 | C15 | H152 | 108.5° | 109.4° |
| C15 | N2 | H2 | 107.2° | 111.0° |
| N2 | C14 | C13 | 107.3° | 109.5° |
| C14 | N2 | H2 | 107.2° | 110.9° |
| N2 | C14 | H141 | 110.0° | 109.5° |
| N2 | C14 | H142 | 110.0° | 109.4° |
| C14 | C13 | H131 | 108.3° | 109.5° |
| C14 | C13 | H132 | 108.4° | 109.5° |
| C13 | C14 | H141 | 110.0° | 109.5° |
| C13 | C14 | H142 | 110.0° | 109.4° |
| H11C | C1 | H12C | 109.4° | 109.4° |
| H71C | C7 | H72C | 109.4° | 109.5° |
| H71C | C7 | H73C | 109.5° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | N1 | C10 | 173.3° | 179.8° |
| O1 | C9 | N1 | C | 3.6° | 0.1° |
| O1 | C9 | C10 | C20 | 142.0° | 179.9° |
| O1 | C9 | C10 | C11 | 34.4° | 0.3° |
| O1 | C9 | N1 | H1 | 176.4° | 179.9° |
| C9 | N1 | C | H1 | 180.0° | 180.0° |
| C9 | N1 | C | C1 | 173.2° | 180.0° |
| C9 | N1 | C | N | 10.0° | 0.0° |
| N1 | C9 | C10 | C20 | 31.2° | 0.3° |
| N1 | C9 | C10 | C11 | 152.4° | 179.5° |
| C10 | C9 | N1 | C | 176.9° | 179.7° |
| C9 | C10 | C20 | C11 | 176.6° | 179.8° |
| C9 | C10 | C20 | C19 | 177.8° | 180.0° |
| C9 | C10 | C11 | C17 | 176.3° | 179.7° |
| C9 | C10 | C11 | O2 | 4.7° | 0.0° |
| C10 | C9 | N1 | H1 | 3.1° | 0.3° |
| C9 | C10 | C20 | H20 | 2.2° | 0.1° |
| N1 | C | C1 | N | 176.8° | 180.0° |
| N1 | C | C1 | C2 | 92.1° | 180.0° |
| N1 | C | C1 | H11C | 148.2° | 60.0° |
| N1 | C | C1 | H12C | 27.6° | 60.0° |
| N1 | C | N | H | 176.8° | 180.0° |
| C | C1 | C2 | H11C | 119.7° | 120.1° |
| C | C1 | C2 | H12C | 119.7° | 120.0° |
| C | C1 | C2 | C8 | 111.0° | 90.0° |
| C | C1 | C2 | C3 | 66.5° | 90.3° |
| C1 | C | N1 | H1 | 6.8° | 0.0° |
| C | C1 | H11C | H12C | 120.9° | 119.9° |
| C1 | C | N | H | 0.0° | 0.0° |
| N | C | C1 | C2 | 91.1° | 0.0° |
| N | C | N1 | H1 | 170.0° | 180.0° |
| N | C | C1 | H11C | 28.6° | 120.1° |
| N | C | C1 | H12C | 149.2° | 120.0° |
| C1 | C2 | C8 | C3 | 177.5° | 179.7° |
| C1 | C2 | C8 | C6 | 177.8° | 180.0° |
| C1 | C2 | C3 | C4 | 178.8° | 179.8° |
| C2 | C1 | H11C | H12C | 120.9° | 120.0° |
| C1 | C2 | C8 | H8 | 2.2° | 0.1° |
| C1 | C2 | C3 | H3 | 1.2° | 0.0° |
| C2 | C8 | C6 | H8 | 180.0° | 179.9° |
| C2 | C8 | C6 | O | 179.0° | 180.0° |
| C2 | C8 | C6 | C5 | 0.2° | 0.1° |
| C8 | C2 | C3 | C4 | 1.3° | 0.6° |
| C8 | C2 | C1 | H11C | 129.3° | 30.0° |
| C8 | C2 | C1 | H12C | 8.7° | 150.0° |
| C8 | C2 | C3 | H3 | 178.7° | 179.7° |
| C3 | C2 | C8 | C6 | 0.3° | 0.3° |
| C2 | C3 | C4 | C5 | 1.7° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C2 | C1 | H11C | 53.2° | 149.7° |
| C3 | C2 | C1 | H12C | 173.8° | 29.7° |
| C3 | C2 | C8 | H8 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 178.3° | 179.7° |
| C8 | C6 | O | C5 | 178.9° | 179.9° |
| C8 | C6 | O | C7 | 10.6° | 179.9° |
| C8 | C6 | C5 | C4 | 0.2° | 0.0° |
| C8 | C6 | C5 | H5 | 179.7° | 180.0° |
| O | C6 | C5 | C4 | 178.6° | 180.0° |
| O | C6 | C8 | H8 | 0.9° | 0.1° |
| O | C6 | C5 | H5 | 1.4° | 0.1° |
| C6 | O | C7 | H71C | 180.0° | 60.0° |
| C6 | O | C7 | H72C | 60.0° | 180.0° |
| C6 | O | C7 | H73C | 60.0° | 60.0° |
| C5 | C6 | O | C7 | 168.3° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.2° | 0.3° |
| C5 | C6 | C8 | H8 | 179.8° | 180.0° |
| C6 | C5 | C4 | H4 | 178.8° | 180.0° |
| O | C7 | H71C | H72C | 120.0° | 119.9° |
| O | C7 | H71C | H73C | 120.0° | 120.0° |
| O | C7 | H72C | H73C | 120.0° | 120.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 178.3° | 179.7° |
| C3 | C4 | C5 | H5 | 178.8° | 179.8° |
| C10 | C20 | C19 | H20 | 180.0° | 179.9° |
| C10 | C20 | C19 | C18 | 2.2° | 0.1° |
| C20 | C10 | C11 | C17 | 0.2° | 0.5° |
| C20 | C10 | C11 | O2 | 178.9° | 179.7° |
| C10 | C20 | C19 | H19 | 177.8° | 180.0° |
| C11 | C10 | C20 | C19 | 1.1° | 0.2° |
| C10 | C11 | C17 | C18 | 0.6° | 0.6° |
| C10 | C11 | C17 | O2 | 179.0° | 179.8° |
| C10 | C11 | O2 | C12 | 147.1° | 174.3° |
| C11 | C10 | C20 | H20 | 178.9° | 179.7° |
| C10 | C11 | C17 | H17 | 179.3° | 179.7° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 1.7° | 0.0° |
| C20 | C19 | C18 | H18 | 178.3° | 180.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C11 | 0.3° | 0.3° |
| C18 | C19 | C20 | H20 | 177.8° | 180.0° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| C18 | C17 | C11 | H17 | 180.0° | 179.7° |
| C18 | C17 | C11 | O2 | 178.4° | 179.7° |
| C17 | C18 | C19 | H19 | 178.3° | 180.0° |
| C17 | C11 | O2 | C12 | 31.9° | 5.4° |
| C11 | C17 | C18 | H18 | 179.7° | 179.7° |
| C11 | O2 | C12 | C16 | 129.2° | 155.3° |
| C11 | O2 | C12 | C13 | 104.7° | 85.0° |
| O2 | C11 | C17 | H17 | 1.6° | 0.0° |
| C11 | O2 | C12 | H12 | 12.7° | 35.1° |
| O2 | C12 | C16 | C13 | 123.5° | 119.9° |
| O2 | C12 | C16 | H12 | 117.4° | 120.2° |
| O2 | C12 | C13 | H12 | 118.2° | 120.2° |
| O2 | C12 | C16 | C15 | 72.7° | 177.6° |
| O2 | C12 | C13 | C14 | 70.3° | 177.5° |
| O2 | C12 | C16 | H161 | 46.9° | 57.6° |
| O2 | C12 | C16 | H162 | 167.6° | 62.5° |
| O2 | C12 | C13 | H131 | 169.0° | 62.4° |
| O2 | C12 | C13 | H132 | 50.3° | 57.6° |
| C16 | C12 | C13 | H12 | 119.1° | 119.9° |
| C12 | C16 | C15 | H161 | 119.6° | 120.0° |
| C12 | C16 | C15 | H162 | 119.6° | 119.9° |
| C12 | C16 | C15 | N2 | 51.8° | 59.2° |
| C16 | C12 | C13 | C14 | 52.3° | 57.6° |
| C12 | C16 | H161 | H162 | 121.0° | 120.0° |
| C16 | C12 | C13 | H131 | 68.4° | 177.6° |
| C16 | C12 | C13 | H132 | 172.9° | 62.3° |
| C12 | C16 | C15 | H151 | 68.7° | 179.2° |
| C12 | C16 | C15 | H152 | 172.4° | 60.8° |
| C13 | C12 | C16 | C15 | 50.8° | 57.6° |
| C12 | C13 | C14 | N2 | 48.0° | 59.1° |
| C12 | C13 | C14 | H131 | 120.7° | 120.0° |
| C12 | C13 | C14 | H132 | 120.6° | 120.0° |
| C13 | C12 | C16 | H161 | 170.5° | 62.3° |
| C13 | C12 | C16 | H162 | 68.8° | 177.6° |
| C12 | C13 | H131 | H132 | 118.0° | 120.1° |
| C12 | C13 | C14 | H141 | 71.6° | 179.2° |
| C12 | C13 | C14 | H142 | 167.7° | 60.8° |
| C16 | C15 | N2 | H151 | 120.6° | 120.0° |
| C16 | C15 | N2 | H152 | 120.6° | 120.0° |
| C16 | C15 | N2 | C14 | 57.2° | 61.8° |
| C15 | C16 | C12 | H12 | 169.9° | 62.2° |
| C15 | C16 | H161 | H162 | 121.1° | 120.1° |
| C16 | C15 | H151 | H152 | 118.2° | 120.0° |
| C16 | C15 | N2 | H2 | 178.4° | 62.3° |
| C15 | N2 | C14 | H2 | 121.3° | 124.2° |
| C15 | N2 | C14 | C13 | 52.3° | 61.7° |
| N2 | C15 | C16 | H161 | 171.5° | 60.8° |
| N2 | C15 | C16 | H162 | 67.8° | 179.1° |
| N2 | C15 | H151 | H152 | 118.3° | 120.0° |
| C15 | N2 | C14 | H141 | 67.3° | 178.2° |
| C15 | N2 | C14 | H142 | 172.0° | 58.2° |
| N2 | C14 | C13 | H141 | 119.7° | 120.1° |
| N2 | C14 | C13 | H142 | 119.7° | 119.9° |
| N2 | C14 | C13 | H131 | 72.6° | 179.1° |
| N2 | C14 | C13 | H132 | 168.7° | 60.8° |
| C14 | N2 | C15 | H151 | 63.4° | 178.3° |
| C14 | N2 | C15 | H152 | 177.7° | 58.2° |
| N2 | C14 | H141 | H142 | 121.0° | 120.0° |
| C14 | C13 | C12 | H12 | 171.4° | 62.3° |
| C14 | C13 | H131 | H132 | 118.0° | 120.0° |
| C13 | C14 | N2 | H2 | 173.6° | 62.4° |
| C13 | C14 | H141 | H142 | 121.0° | 119.9° |
| H3 | C3 | C4 | H4 | 1.7° | 0.0° |
| H5 | C5 | C4 | H4 | 1.2° | 0.1° |
| H71C | C7 | H72C | H73C | 120.0° | 120.0° |
| H20 | C20 | C19 | H19 | 2.2° | 0.1° |
| H19 | C19 | C18 | H18 | 1.7° | 0.0° |
| H18 | C18 | C17 | H17 | 0.3° | 0.0° |
| H12 | C12 | C16 | H161 | 70.4° | 177.8° |
| H12 | C12 | C16 | H162 | 50.3° | 57.7° |
| H12 | C12 | C13 | H131 | 50.8° | 57.7° |
| H12 | C12 | C13 | H132 | 67.9° | 177.8° |
| H161 | C16 | C15 | H151 | 50.9° | 59.3° |
| H161 | C16 | C15 | H152 | 68.0° | 179.3° |
| H162 | C16 | C15 | H151 | 171.6° | 60.9° |
| H162 | C16 | C15 | H152 | 52.8° | 59.1° |
| H131 | C13 | C14 | H141 | 167.7° | 60.8° |
| H131 | C13 | C14 | H142 | 47.0° | 59.2° |
| H132 | C13 | C14 | H141 | 49.0° | 59.3° |
| H132 | C13 | C14 | H142 | 71.7° | 179.2° |
| H151 | C15 | N2 | H2 | 57.9° | 57.6° |
| H152 | C15 | N2 | H2 | 61.0° | 177.7° |
| H2 | N2 | C14 | H141 | 53.9° | 57.6° |
| H2 | N2 | C14 | H142 | 66.8° | 177.6° |
