N4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N2 | sing | 1.35Å | 1.37Å | |
| C12 | N | sing | 1.35Å | 1.37Å | |
| N2 | C13 | sing | 1.40Å | 1.42Å | |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.46Å | 1.47Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.50Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | O | doub | 1.22Å | 1.23Å | |
| C11 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | O1 | sing | 1.42Å | 1.39Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O1 | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C12 | N2 | 124.9° | 120.0° |
| O2 | C12 | N | 121.9° | 120.0° |
| N2 | C12 | N | 113.2° | 120.0° |
| C12 | N2 | C13 | 129.3° | 120.0° |
| C12 | N2 | H2 | 115.4° | 120.0° |
| C12 | N | C3 | 127.0° | 120.0° |
| C12 | N | C4 | 117.8° | 119.9° |
| N2 | C13 | C18 | 117.6° | 120.0° |
| N2 | C13 | C14 | 122.8° | 120.1° |
| C13 | N2 | H2 | 115.4° | 120.0° |
| C18 | C13 | C14 | 119.5° | 119.9° |
| C13 | C18 | C17 | 120.0° | 119.9° |
| C13 | C18 | H18 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.2° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C16 | C15 | C14 | 120.4° | 120.0° |
| C15 | C16 | H16 | 120.1° | 119.9° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C3 | N | C4 | 115.1° | 120.0° |
| N | C3 | C2 | 113.8° | 109.5° |
| N | C3 | H31C | 108.4° | 109.5° |
| N | C3 | H32C | 108.4° | 109.5° |
| N | C4 | C5 | 114.8° | 109.5° |
| N | C4 | H41C | 108.1° | 109.4° |
| N | C4 | H42C | 108.2° | 109.5° |
| C3 | C2 | C1 | 114.6° | 109.5° |
| C2 | C3 | H31C | 108.4° | 109.5° |
| C2 | C3 | H32C | 108.4° | 109.4° |
| C3 | C2 | H21C | 108.1° | 109.5° |
| C3 | C2 | H22C | 108.1° | 109.5° |
| C2 | C1 | C | 113.0° | 109.5° |
| C1 | C2 | H21C | 108.2° | 109.4° |
| C1 | C2 | H22C | 108.2° | 109.4° |
| C2 | C1 | H11C | 108.6° | 109.4° |
| C2 | C1 | H12C | 108.6° | 109.4° |
| C | C1 | H11C | 108.6° | 109.5° |
| C | C1 | H12C | 108.6° | 109.5° |
| C1 | C | HC1 | 109.5° | 109.4° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C4 | C5 | C10 | 120.1° | 119.8° |
| C4 | C5 | C6 | 121.7° | 119.8° |
| C5 | C4 | H41C | 108.1° | 109.5° |
| C5 | C4 | H42C | 108.1° | 109.5° |
| C10 | C5 | C6 | 118.2° | 120.3° |
| C5 | C10 | C9 | 121.1° | 120.1° |
| C5 | C10 | H10 | 119.5° | 120.0° |
| C5 | C6 | C7 | 121.1° | 120.2° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C10 | C9 | C8 | 120.7° | 119.8° |
| C9 | C10 | H10 | 119.4° | 119.9° |
| C10 | C9 | H9 | 119.7° | 120.1° |
| C9 | C8 | C7 | 118.3° | 119.7° |
| C9 | C8 | C11 | 120.3° | 120.1° |
| C8 | C9 | H9 | 119.7° | 120.1° |
| C7 | C8 | C11 | 121.3° | 120.2° |
| C8 | C7 | C6 | 120.6° | 119.9° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| C8 | C11 | O | 121.3° | 120.1° |
| C8 | C11 | N1 | 116.0° | 120.0° |
| C7 | C6 | H6 | 119.5° | 119.9° |
| C6 | C7 | H7 | 119.7° | 120.1° |
| O | C11 | N1 | 122.7° | 120.0° |
| C11 | N1 | O1 | 120.0° | 120.0° |
| C11 | N1 | H1 | 120.0° | 120.0° |
| O1 | N1 | H1 | 120.0° | 120.0° |
| N1 | O1 | HA | 109.5° | 114.0° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.4° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | N2 | N | 178.2° | 179.8° |
| O2 | C12 | N2 | C13 | 15.5° | 5.3° |
| O2 | C12 | N | C3 | 3.8° | 180.0° |
| O2 | C12 | N | C4 | 174.2° | 0.0° |
| O2 | C12 | N2 | H2 | 164.5° | 174.7° |
| C12 | N2 | C13 | H2 | 180.0° | 180.0° |
| C12 | N2 | C13 | C18 | 133.7° | 146.9° |
| C12 | N2 | C13 | C14 | 47.9° | 33.5° |
| N2 | C12 | N | C3 | 178.0° | 0.3° |
| N2 | C12 | N | C4 | 4.1° | 179.7° |
| N | C12 | N2 | C13 | 166.3° | 174.9° |
| C12 | N | C3 | C4 | 178.0° | 180.0° |
| C12 | N | C3 | C2 | 68.6° | 90.0° |
| C12 | N | C4 | C5 | 77.1° | 90.0° |
| N | C12 | N2 | H2 | 13.7° | 5.1° |
| C12 | N | C3 | H31C | 170.8° | 150.0° |
| C12 | N | C3 | H32C | 52.1° | 30.0° |
| C12 | N | C4 | H41C | 162.2° | 150.0° |
| C12 | N | C4 | H42C | 43.7° | 30.0° |
| N2 | C13 | C18 | C14 | 178.4° | 179.7° |
| N2 | C13 | C18 | C17 | 178.5° | 180.0° |
| N2 | C13 | C14 | C15 | 178.6° | 179.8° |
| N2 | C13 | C18 | H18 | 1.5° | 0.1° |
| N2 | C13 | C14 | H14 | 1.3° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.6° |
| C18 | C13 | N2 | H2 | 46.3° | 33.1° |
| C18 | C13 | C14 | H14 | 179.7° | 179.7° |
| C13 | C18 | C17 | H17 | 179.7° | 180.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.3° |
| C13 | C14 | C15 | C16 | 0.2° | 0.6° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C13 | N2 | H2 | 132.1° | 146.5° |
| C14 | C13 | C18 | H18 | 179.9° | 179.8° |
| C13 | C14 | C15 | H15 | 179.8° | 179.7° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H16 | 179.6° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.7° |
| C16 | C15 | C14 | H14 | 179.8° | 179.7° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| N | C3 | C2 | H31C | 120.6° | 120.1° |
| N | C3 | C2 | H32C | 120.7° | 120.0° |
| N | C3 | C2 | C1 | 70.4° | 180.0° |
| C3 | N | C4 | C5 | 101.2° | 90.0° |
| N | C3 | H31C | H32C | 118.0° | 120.0° |
| C3 | N | C4 | H41C | 19.6° | 30.0° |
| C3 | N | C4 | H42C | 138.1° | 150.0° |
| N | C3 | C2 | H21C | 168.8° | 60.0° |
| N | C3 | C2 | H22C | 50.4° | 60.0° |
| C4 | N | C3 | C2 | 113.4° | 90.0° |
| N | C4 | C5 | H41C | 120.8° | 119.9° |
| N | C4 | C5 | H42C | 120.8° | 120.0° |
| N | C4 | C5 | C10 | 172.0° | 89.9° |
| N | C4 | C5 | C6 | 10.5° | 90.3° |
| C4 | N | C3 | H31C | 7.2° | 30.0° |
| C4 | N | C3 | H32C | 125.9° | 150.1° |
| N | C4 | H41C | H42C | 117.6° | 120.0° |
| C3 | C2 | C1 | H21C | 120.8° | 120.1° |
| C3 | C2 | C1 | H22C | 120.7° | 120.0° |
| C3 | C2 | C1 | C | 156.7° | 180.0° |
| C2 | C3 | H31C | H32C | 118.0° | 119.9° |
| C3 | C2 | H21C | H22C | 117.6° | 120.0° |
| C3 | C2 | C1 | H11C | 82.8° | 59.9° |
| C3 | C2 | C1 | H12C | 36.1° | 60.0° |
| C2 | C1 | C | H11C | 120.5° | 119.9° |
| C2 | C1 | C | H12C | 120.5° | 119.9° |
| C1 | C2 | C3 | H31C | 50.2° | 59.9° |
| C1 | C2 | C3 | H32C | 168.9° | 60.0° |
| C1 | C2 | H21C | H22C | 117.7° | 119.9° |
| C2 | C1 | H11C | H12C | 118.4° | 119.9° |
| C2 | C1 | C | HC1 | 180.0° | 179.9° |
| C2 | C1 | C | HC2 | 60.0° | 60.0° |
| C2 | C1 | C | HC3 | 60.0° | 60.0° |
| C | C1 | C2 | H21C | 35.9° | 60.0° |
| C | C1 | C2 | H22C | 82.6° | 60.0° |
| C | C1 | H11C | H12C | 118.4° | 120.1° |
| C1 | C | HC1 | HC2 | 120.0° | 119.9° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.1° |
| C4 | C5 | C10 | C6 | 177.6° | 179.7° |
| C4 | C5 | C10 | C9 | 175.8° | 180.0° |
| C4 | C5 | C6 | C7 | 176.3° | 179.8° |
| C5 | C4 | H41C | H42C | 117.5° | 120.0° |
| C4 | C5 | C10 | H10 | 4.2° | 0.0° |
| C4 | C5 | C6 | H6 | 3.6° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C5 | C6 | C7 | 1.2° | 0.5° |
| C10 | C5 | C4 | H41C | 67.2° | 30.0° |
| C10 | C5 | C4 | H42C | 51.2° | 150.0° |
| C10 | C5 | C6 | H6 | 178.8° | 179.7° |
| C5 | C10 | C9 | H9 | 179.5° | 180.0° |
| C6 | C5 | C10 | C9 | 1.8° | 0.3° |
| C5 | C6 | C7 | C8 | 0.7° | 0.5° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | H41C | 110.3° | 149.7° |
| C6 | C5 | C4 | H42C | 131.2° | 29.7° |
| C6 | C5 | C10 | H10 | 178.2° | 179.8° |
| C5 | C6 | C7 | H7 | 179.3° | 179.8° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.5° | 0.0° |
| C10 | C9 | C8 | C11 | 176.5° | 180.0° |
| C9 | C8 | C7 | C11 | 177.9° | 180.0° |
| C9 | C8 | C7 | C6 | 2.0° | 0.3° |
| C9 | C8 | C11 | O | 161.0° | 0.0° |
| C9 | C8 | C11 | N1 | 20.1° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 178.0° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C8 | C11 | O | 16.9° | 180.0° |
| C7 | C8 | C11 | N1 | 162.0° | 0.0° |
| C8 | C7 | C6 | H6 | 179.3° | 179.7° |
| C7 | C8 | C9 | H9 | 178.6° | 180.0° |
| C11 | C8 | C7 | C6 | 175.9° | 179.8° |
| C8 | C11 | O | N1 | 178.8° | 180.0° |
| C8 | C11 | N1 | O1 | 177.2° | 180.0° |
| C11 | C8 | C9 | H9 | 3.5° | 0.0° |
| C11 | C8 | C7 | H7 | 4.1° | 0.0° |
| C8 | C11 | N1 | H1 | 2.7° | 0.0° |
| O | C11 | N1 | O1 | 1.7° | 0.0° |
| O | C11 | N1 | H1 | 178.4° | 180.0° |
| C11 | N1 | O1 | H1 | 180.0° | 180.0° |
| C11 | N1 | O1 | HA | 0.8° | 180.0° |
| H18 | C18 | C17 | H17 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| H17 | C17 | C16 | H16 | 0.4° | 0.0° |
| H16 | C16 | C15 | H15 | 0.2° | 0.0° |
| H31C | C3 | C2 | H21C | 70.6° | 180.0° |
| H31C | C3 | C2 | H22C | 171.0° | 60.0° |
| H32C | C3 | C2 | H21C | 48.2° | 60.0° |
| H32C | C3 | C2 | H22C | 70.3° | 180.0° |
| H21C | C2 | C1 | H11C | 156.4° | 180.0° |
| H21C | C2 | C1 | H12C | 84.6° | 60.1° |
| H22C | C2 | C1 | H11C | 37.9° | 60.0° |
| H22C | C2 | C1 | H12C | 156.9° | 180.0° |
| H11C | C1 | C | HC1 | 59.5° | 60.1° |
| H11C | C1 | C | HC2 | 179.5° | 180.0° |
| H11C | C1 | C | HC3 | 60.5° | 59.9° |
| H12C | C1 | C | HC1 | 59.5° | 60.0° |
| H12C | C1 | C | HC2 | 60.5° | 59.9° |
| H12C | C1 | C | HC3 | 179.5° | 180.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H10 | C10 | C9 | H9 | 0.5° | 0.0° |
| H6 | C6 | C7 | H7 | 0.7° | 0.0° |
| H1 | N1 | O1 | HA | 179.3° | 0.0° |
