330
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C14 | sing | 1.41Å | 1.30Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.29Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.48Å | Aromatic |
| C2 | C7 | sing | 1.45Å | 1.51Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| C3 | C6 | sing | 1.46Å | 1.49Å | |
| C4 | C13 | sing | 1.40Å | 1.50Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | O1 | doub | 1.22Å | 1.27Å | |
| C5 | N1 | sing | 1.38Å | 1.37Å | |
| C6 | N1 | sing | 1.37Å | 1.36Å | |
| C6 | O2 | doub | 1.22Å | 1.27Å | |
| C7 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | O5 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C15 | sing | 1.43Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
| C14 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.46Å | Aromatic |
| C15 | C17 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.46Å | Aromatic |
| C16 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C17 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | doub | 1.39Å | 1.46Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | O3 | sing | 1.36Å | 1.33Å | |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | N2 | sing | 1.45Å | 1.46Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C22 | C23 | sing | 1.52Å | 1.54Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C23 | O4 | sing | 1.42Å | 1.47Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O5 | C24 | sing | 1.43Å | 1.48Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C1 | C2 | 148.5° | 119.0° |
| C14 | C1 | H1 | 105.7° | 120.2° |
| C1 | C14 | C13 | 111.9° | 123.5° |
| C1 | C14 | N2 | 137.1° | 129.3° |
| C2 | C1 | H1 | 105.8° | 120.8° |
| C1 | C2 | C3 | 104.2° | 117.9° |
| C1 | C2 | C7 | 135.5° | 119.3° |
| C3 | C2 | C7 | 120.3° | 122.8° |
| C2 | C3 | C4 | 118.1° | 122.9° |
| C2 | C3 | C6 | 140.2° | 128.9° |
| C2 | C7 | C12 | 124.5° | 119.2° |
| C2 | C7 | C8 | 114.9° | 121.0° |
| C4 | C3 | C6 | 101.8° | 108.2° |
| C3 | C4 | C13 | 122.5° | 121.2° |
| C3 | C4 | C5 | 105.0° | 107.5° |
| C3 | C6 | N1 | 114.9° | 105.5° |
| C3 | C6 | O2 | 121.0° | 126.0° |
| C13 | C4 | C5 | 132.3° | 131.3° |
| C4 | C13 | C15 | 136.1° | 137.4° |
| C4 | C13 | C14 | 114.7° | 115.5° |
| C4 | C5 | O1 | 124.6° | 126.1° |
| C4 | C5 | N1 | 113.5° | 105.8° |
| O1 | C5 | N1 | 121.5° | 128.1° |
| C5 | N1 | C6 | 104.7° | 113.0° |
| C5 | N1 | HN1 | 127.7° | 123.5° |
| N1 | C6 | O2 | 124.0° | 128.5° |
| C6 | N1 | HN1 | 127.6° | 123.5° |
| C12 | C7 | C8 | 120.5° | 119.8° |
| C7 | C12 | C11 | 119.4° | 120.1° |
| C7 | C12 | H12 | 120.3° | 120.9° |
| C7 | C8 | O5 | 121.5° | 121.1° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| O5 | C8 | C9 | 118.1° | 118.7° |
| C8 | O5 | C24 | 116.8° | 116.9° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.4° |
| C10 | C9 | H9 | 119.9° | 119.6° |
| C9 | C10 | C11 | 119.1° | 120.0° |
| C9 | C10 | H10 | 120.5° | 120.0° |
| C11 | C10 | H10 | 120.4° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.3° | 119.0° |
| C15 | C13 | C14 | 108.9° | 107.1° |
| C13 | C15 | C16 | 105.0° | 107.3° |
| C13 | C15 | C17 | 131.8° | 135.1° |
| C13 | C14 | N2 | 110.9° | 107.2° |
| C14 | N2 | C16 | 108.2° | 111.0° |
| C14 | N2 | C21 | 121.7° | 124.5° |
| C16 | C15 | C17 | 123.1° | 117.7° |
| C15 | C16 | C18 | 119.5° | 123.1° |
| C15 | C16 | N2 | 106.8° | 107.5° |
| C15 | C17 | C19 | 117.5° | 119.9° |
| C15 | C17 | H17 | 121.3° | 121.1° |
| C18 | C16 | N2 | 133.6° | 129.4° |
| C16 | C18 | C20 | 115.0° | 117.9° |
| C16 | C18 | H18 | 122.5° | 121.6° |
| C16 | N2 | C21 | 129.9° | 124.5° |
| C19 | C17 | H17 | 121.2° | 119.0° |
| C17 | C19 | C20 | 123.4° | 120.8° |
| C17 | C19 | O3 | 116.9° | 119.5° |
| C20 | C18 | H18 | 122.5° | 120.5° |
| C18 | C20 | C19 | 121.5° | 120.7° |
| C18 | C20 | H20 | 119.3° | 119.2° |
| C20 | C19 | O3 | 119.7° | 119.7° |
| C19 | C20 | H20 | 119.2° | 120.1° |
| C19 | O3 | HO3 | 109.5° | 110.2° |
| C22 | C21 | N2 | 104.2° | 113.8° |
| C22 | C21 | H211 | 111.3° | 110.8° |
| C22 | C21 | H212 | 112.4° | 109.9° |
| C21 | C22 | C23 | 111.3° | 113.4° |
| C21 | C22 | H221 | 108.9° | 108.8° |
| C21 | C22 | H222 | 108.4° | 110.8° |
| N2 | C21 | H211 | 111.3° | 108.5° |
| N2 | C21 | H212 | 112.4° | 106.7° |
| H211 | C21 | H212 | 105.5° | 106.9° |
| C23 | C22 | H221 | 108.9° | 108.7° |
| C23 | C22 | H222 | 108.5° | 109.3° |
| C22 | C23 | O4 | 111.0° | 108.7° |
| C22 | C23 | H231 | 109.0° | 111.3° |
| C22 | C23 | H232 | 108.6° | 111.0° |
| H221 | C22 | H222 | 110.9° | 105.5° |
| O4 | C23 | H231 | 108.9° | 108.1° |
| O4 | C23 | H232 | 108.6° | 108.5° |
| C23 | O4 | HO4 | 109.5° | 106.7° |
| H231 | C23 | H232 | 110.7° | 109.1° |
| O5 | C24 | H241 | 109.5° | 109.5° |
| O5 | C24 | H242 | 109.4° | 109.6° |
| O5 | C24 | H243 | 109.4° | 109.0° |
| H241 | C24 | H242 | 109.5° | 110.1° |
| H241 | C24 | H243 | 109.5° | 109.3° |
| H242 | C24 | H243 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C1 | C2 | H1 | 180.0° | 180.0° |
| C14 | C1 | C2 | C3 | 1.3° | 0.0° |
| C14 | C1 | C2 | C7 | 178.9° | 180.0° |
| C1 | C14 | C13 | C4 | 1.4° | 0.0° |
| C1 | C14 | C13 | C15 | 177.2° | 179.9° |
| C1 | C14 | C13 | N2 | 177.4° | 180.0° |
| C1 | C14 | N2 | C16 | 178.7° | 180.0° |
| C1 | C14 | N2 | C21 | 6.6° | 0.0° |
| C1 | C2 | C3 | C7 | 178.1° | 180.0° |
| C1 | C2 | C3 | C4 | 2.5° | 0.0° |
| C1 | C2 | C3 | C6 | 177.2° | 180.0° |
| C1 | C2 | C7 | C12 | 56.1° | 90.0° |
| C1 | C2 | C7 | C8 | 126.0° | 90.1° |
| C2 | C1 | C14 | C13 | 0.7° | 0.0° |
| C2 | C1 | C14 | N2 | 175.8° | 180.0° |
| H1 | C1 | C2 | C3 | 178.7° | 180.0° |
| H1 | C1 | C2 | C7 | 1.1° | 0.0° |
| H1 | C1 | C14 | C13 | 179.3° | 180.0° |
| H1 | C1 | C14 | N2 | 4.3° | 0.0° |
| C2 | C3 | C4 | C6 | 179.8° | 179.9° |
| C2 | C3 | C4 | C13 | 3.9° | 0.1° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C2 | C3 | C6 | N1 | 178.3° | 180.0° |
| C2 | C3 | C6 | O2 | 1.2° | 0.2° |
| C3 | C2 | C7 | C12 | 121.2° | 90.0° |
| C3 | C2 | C7 | C8 | 56.7° | 90.0° |
| C7 | C2 | C3 | C4 | 179.4° | 180.0° |
| C7 | C2 | C3 | C6 | 0.9° | 0.1° |
| C2 | C7 | C12 | C8 | 177.8° | 179.9° |
| C2 | C7 | C8 | O5 | 1.5° | 0.1° |
| C2 | C7 | C8 | C9 | 178.7° | 179.9° |
| C2 | C7 | C12 | C11 | 179.0° | 179.9° |
| C2 | C7 | C12 | H12 | 1.0° | 0.1° |
| C3 | C4 | C13 | C5 | 174.1° | 180.0° |
| C3 | C4 | C5 | O1 | 175.0° | 180.0° |
| C3 | C4 | C5 | N1 | 2.8° | 0.0° |
| C4 | C3 | C6 | N1 | 2.0° | 0.0° |
| C4 | C3 | C6 | O2 | 179.1° | 179.9° |
| C3 | C4 | C13 | C15 | 177.4° | 179.9° |
| C3 | C4 | C13 | C14 | 3.1° | 0.0° |
| C6 | C3 | C4 | C13 | 175.9° | 180.0° |
| C6 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C6 | N1 | C5 | 3.7° | 0.0° |
| C3 | C6 | N1 | O2 | 177.0° | 179.9° |
| C3 | C6 | N1 | HN1 | 176.3° | 179.9° |
| C13 | C4 | C5 | O1 | 10.2° | 0.0° |
| C13 | C4 | C5 | N1 | 177.6° | 180.0° |
| C4 | C13 | C15 | C14 | 174.5° | 179.9° |
| C4 | C13 | C14 | N2 | 176.1° | 180.0° |
| C4 | C13 | C15 | C16 | 176.9° | 180.0° |
| C4 | C13 | C15 | C17 | 7.4° | 0.1° |
| C4 | C5 | O1 | N1 | 171.6° | 180.0° |
| C4 | C5 | N1 | C6 | 4.0° | 0.0° |
| C5 | C4 | C13 | C15 | 8.5° | 0.1° |
| C5 | C4 | C13 | C14 | 177.2° | 180.0° |
| C4 | C5 | N1 | HN1 | 176.0° | 180.0° |
| O1 | C5 | N1 | C6 | 176.4° | 180.0° |
| O1 | C5 | N1 | HN1 | 3.5° | 0.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 179.9° |
| C5 | N1 | C6 | O2 | 179.3° | 179.9° |
| O2 | C6 | N1 | HN1 | 0.7° | 0.1° |
| C12 | C7 | C8 | O5 | 179.5° | 179.9° |
| C12 | C7 | C8 | C9 | 0.6° | 0.1° |
| C7 | C12 | C11 | C10 | 2.9° | 0.1° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | H11 | 177.0° | 179.9° |
| C7 | C8 | O5 | C9 | 179.8° | 179.8° |
| C7 | C8 | C9 | C10 | 1.8° | 0.1° |
| C7 | C8 | C9 | H9 | 178.3° | 180.0° |
| C8 | C7 | C12 | C11 | 1.2° | 0.0° |
| C8 | C7 | C12 | H12 | 178.8° | 179.9° |
| C7 | C8 | O5 | C24 | 178.8° | 90.0° |
| O5 | C8 | C9 | C10 | 178.4° | 179.9° |
| O5 | C8 | C9 | H9 | 1.6° | 0.2° |
| C8 | O5 | C24 | H241 | 39.9° | 68.0° |
| C8 | O5 | C24 | H242 | 159.9° | 52.8° |
| C8 | O5 | C24 | H243 | 80.1° | 172.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 3.4° | 0.0° |
| C8 | C9 | C10 | H10 | 176.6° | 179.9° |
| C9 | C8 | O5 | C24 | 1.0° | 90.2° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 4.0° | 0.0° |
| C9 | C10 | C11 | H11 | 176.0° | 179.9° |
| H9 | C9 | C10 | C11 | 176.6° | 179.9° |
| H9 | C9 | C10 | H10 | 3.4° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 177.1° | 180.0° |
| H10 | C10 | C11 | C12 | 176.0° | 179.9° |
| H10 | C10 | C11 | H11 | 4.0° | 0.0° |
| H11 | C11 | C12 | H12 | 3.0° | 0.0° |
| C15 | C13 | C14 | N2 | 0.3° | 0.1° |
| C13 | C15 | C16 | C17 | 176.2° | 180.0° |
| C13 | C15 | C16 | C18 | 178.9° | 180.0° |
| C13 | C15 | C16 | N2 | 3.6° | 0.1° |
| C13 | C15 | C17 | C19 | 177.9° | 180.0° |
| C13 | C15 | C17 | H17 | 2.1° | 0.1° |
| C14 | C13 | C15 | C16 | 2.4° | 0.1° |
| C14 | C13 | C15 | C17 | 178.1° | 180.0° |
| C13 | C14 | N2 | C16 | 2.1° | 0.0° |
| C13 | C14 | N2 | C21 | 176.9° | 180.0° |
| C14 | N2 | C16 | C15 | 3.6° | 0.0° |
| C14 | N2 | C16 | C18 | 179.5° | 179.9° |
| C14 | N2 | C16 | C21 | 174.2° | 180.0° |
| C14 | N2 | C21 | C22 | 109.8° | 90.0° |
| C14 | N2 | C21 | H211 | 130.2° | 33.8° |
| C14 | N2 | C21 | H212 | 12.1° | 148.6° |
| C15 | C16 | C18 | N2 | 176.6° | 179.9° |
| C16 | C15 | C17 | C19 | 2.9° | 0.1° |
| C16 | C15 | C17 | H17 | 177.1° | 180.0° |
| C15 | C16 | C18 | C20 | 1.8° | 0.1° |
| C15 | C16 | C18 | H18 | 178.2° | 180.0° |
| C15 | C16 | N2 | C21 | 177.8° | 180.0° |
| C17 | C15 | C16 | C18 | 2.7° | 0.1° |
| C17 | C15 | C16 | N2 | 179.8° | 180.0° |
| C15 | C17 | C19 | H17 | 180.0° | 179.9° |
| C15 | C17 | C19 | C20 | 2.3° | 0.0° |
| C15 | C17 | C19 | O3 | 178.9° | 180.0° |
| C16 | C18 | C20 | H18 | 180.0° | 179.9° |
| C16 | C18 | C20 | C19 | 1.3° | 0.1° |
| C16 | C18 | C20 | H20 | 178.8° | 180.0° |
| C18 | C16 | N2 | C21 | 5.3° | 0.1° |
| N2 | C16 | C18 | C20 | 178.4° | 180.0° |
| N2 | C16 | C18 | H18 | 1.6° | 0.2° |
| C16 | N2 | C21 | C22 | 63.7° | 90.0° |
| C16 | N2 | C21 | H211 | 56.3° | 146.2° |
| C16 | N2 | C21 | H212 | 174.4° | 31.4° |
| C17 | C19 | C20 | C18 | 1.6° | 0.0° |
| C17 | C19 | C20 | O3 | 178.8° | 180.0° |
| C17 | C19 | C20 | H20 | 178.5° | 180.0° |
| C17 | C19 | O3 | HO3 | 175.0° | 60.3° |
| H17 | C17 | C19 | C20 | 177.7° | 179.9° |
| H17 | C17 | C19 | O3 | 1.1° | 0.0° |
| C18 | C20 | C19 | H20 | 180.0° | 180.0° |
| C18 | C20 | C19 | O3 | 179.6° | 179.9° |
| H18 | C18 | C20 | C19 | 178.8° | 179.9° |
| H18 | C18 | C20 | H20 | 1.2° | 0.1° |
| C20 | C19 | O3 | HO3 | 6.1° | 119.7° |
| O3 | C19 | C20 | H20 | 0.4° | 0.0° |
| C22 | C21 | N2 | H211 | 120.0° | 123.8° |
| C22 | C21 | N2 | H212 | 121.9° | 121.4° |
| C22 | C21 | H211 | H212 | 122.1° | 119.7° |
| C21 | C22 | C23 | H221 | 120.0° | 121.2° |
| C21 | C22 | C23 | H222 | 119.2° | 124.1° |
| C21 | C22 | H221 | H222 | 119.2° | 118.9° |
| C21 | C22 | C23 | O4 | 179.0° | 179.0° |
| C21 | C22 | C23 | H231 | 59.0° | 60.0° |
| C21 | C22 | C23 | H232 | 61.6° | 61.7° |
| N2 | C21 | H211 | H212 | 122.1° | 114.7° |
| N2 | C21 | C22 | C23 | 115.0° | 177.5° |
| N2 | C21 | C22 | H221 | 125.0° | 56.3° |
| N2 | C21 | C22 | H222 | 4.2° | 59.3° |
| H211 | C21 | C22 | C23 | 125.0° | 60.0° |
| H211 | C21 | C22 | H221 | 5.0° | 178.9° |
| H211 | C21 | C22 | H222 | 115.8° | 63.3° |
| H212 | C21 | C22 | C23 | 6.9° | 57.8° |
| H212 | C21 | C22 | H221 | 113.1° | 63.3° |
| H212 | C21 | C22 | H222 | 126.2° | 178.9° |
| C23 | C22 | H221 | H222 | 119.2° | 117.1° |
| C22 | C23 | O4 | H231 | 120.0° | 121.0° |
| C22 | C23 | O4 | H232 | 119.3° | 120.8° |
| C22 | C23 | H231 | H232 | 119.4° | 122.8° |
| C22 | C23 | O4 | HO4 | 35.4° | 41.7° |
| H221 | C22 | C23 | O4 | 61.0° | 59.8° |
| H221 | C22 | C23 | H231 | 179.0° | 178.8° |
| H221 | C22 | C23 | H232 | 58.4° | 59.5° |
| H222 | C22 | C23 | O4 | 59.8° | 55.0° |
| H222 | C22 | C23 | H231 | 60.2° | 64.1° |
| H222 | C22 | C23 | H232 | 179.1° | 174.2° |
| O4 | C23 | H231 | H232 | 119.4° | 117.9° |
| H231 | C23 | O4 | HO4 | 155.4° | 162.7° |
| H232 | C23 | O4 | HO4 | 83.9° | 79.1° |
| O5 | C24 | H241 | H242 | 120.0° | 120.5° |
| O5 | C24 | H241 | H243 | 120.0° | 119.3° |
| O5 | C24 | H242 | H243 | 120.0° | 119.4° |
| H241 | C24 | H242 | H243 | 120.0° | 120.1° |
