RQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.43Å | Aromatic |
| C1 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| N1 | C20 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C19 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C2 | C3 | 110.3° | 109.9° |
| C2 | N2 | C1 | 108.3° | 110.0° |
| N2 | C2 | H14 | 124.9° | 125.1° |
| C2 | N2 | H16 | 125.8° | 125.0° |
| C2 | C3 | C4 | 106.6° | 106.9° |
| C3 | C2 | H14 | 124.8° | 125.0° |
| C2 | C3 | H15 | 126.7° | 126.6° |
| N2 | C1 | N1 | 126.8° | 134.3° |
| N2 | C1 | C4 | 108.3° | 107.1° |
| C1 | N2 | H16 | 125.9° | 125.0° |
| C3 | C4 | C1 | 106.5° | 106.1° |
| C3 | C4 | C5 | 137.2° | 135.3° |
| C4 | C3 | H15 | 126.7° | 126.5° |
| N1 | C1 | C4 | 124.9° | 118.5° |
| C1 | N1 | C20 | 113.1° | 120.7° |
| C1 | C4 | C5 | 116.2° | 118.6° |
| N1 | C20 | N4 | 128.1° | 122.8° |
| N1 | C20 | H9 | 116.0° | 118.6° |
| C4 | C5 | N4 | 119.2° | 118.3° |
| C4 | C5 | C6 | 124.3° | 120.9° |
| C20 | N4 | C5 | 118.4° | 121.0° |
| N4 | C20 | H9 | 116.0° | 118.6° |
| N4 | C5 | C6 | 116.4° | 120.9° |
| C5 | C6 | C19 | 120.5° | 120.1° |
| C5 | C6 | C7 | 121.0° | 120.1° |
| C6 | C19 | C18 | 120.8° | 119.9° |
| C19 | C6 | C7 | 118.5° | 119.7° |
| C6 | C19 | H13 | 119.6° | 120.1° |
| C19 | C18 | C9 | 120.9° | 120.1° |
| C19 | C18 | H12 | 119.6° | 120.0° |
| C18 | C19 | H13 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C6 | C7 | H2 | 119.8° | 120.0° |
| C18 | C9 | C8 | 118.3° | 120.2° |
| C18 | C9 | C10 | 120.4° | 119.9° |
| C9 | C18 | H12 | 119.6° | 119.9° |
| C7 | C8 | C9 | 121.2° | 120.2° |
| C8 | C7 | H2 | 119.8° | 120.1° |
| C7 | C8 | H3 | 119.4° | 119.9° |
| C8 | C9 | C10 | 121.3° | 119.9° |
| C9 | C8 | H3 | 119.4° | 119.9° |
| C9 | C10 | N3 | 113.5° | 109.5° |
| C9 | C10 | H4 | 108.5° | 109.5° |
| C9 | C10 | H5 | 108.4° | 109.5° |
| C10 | N3 | C11 | 121.5° | 120.0° |
| C10 | N3 | H1 | 119.2° | 120.0° |
| N3 | C10 | H4 | 108.5° | 109.5° |
| N3 | C10 | H5 | 108.5° | 109.5° |
| N3 | C11 | O1 | 122.1° | 120.1° |
| N3 | C11 | C12 | 116.8° | 120.0° |
| C11 | N3 | H1 | 119.2° | 120.0° |
| O1 | C11 | C12 | 121.0° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.1° |
| C11 | C12 | C17 | 120.6° | 120.1° |
| C12 | C13 | C14 | 120.3° | 119.8° |
| C13 | C12 | C17 | 118.9° | 119.8° |
| C12 | C13 | H6 | 119.8° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C14 | C13 | H6 | 119.9° | 120.1° |
| C13 | C14 | H10 | 119.9° | 119.9° |
| C12 | C17 | C16 | 120.4° | 119.8° |
| C12 | C17 | H8 | 119.8° | 120.1° |
| C14 | C15 | C16 | 120.0° | 120.3° |
| C14 | C15 | H7 | 120.0° | 119.9° |
| C15 | C14 | H10 | 119.8° | 119.9° |
| C17 | C16 | C15 | 120.1° | 120.1° |
| C16 | C17 | H8 | 119.8° | 120.1° |
| C17 | C16 | H11 | 120.0° | 119.9° |
| C16 | C15 | H7 | 120.0° | 119.8° |
| C15 | C16 | H11 | 119.9° | 119.9° |
| H4 | C10 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | C3 | H14 | 180.0° | 180.0° |
| C2 | N2 | C1 | H16 | 180.0° | 179.9° |
| N2 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | N2 | C1 | N1 | 179.8° | 180.0° |
| C2 | N2 | C1 | C4 | 0.6° | 0.1° |
| N2 | C2 | C3 | H15 | 179.8° | 180.0° |
| C3 | C2 | N2 | C1 | 0.3° | 0.0° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C2 | C3 | C4 | C1 | 0.5° | 0.0° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C3 | C2 | N2 | H16 | 179.7° | 180.0° |
| N2 | C1 | C4 | C3 | 0.7° | 0.1° |
| N2 | C1 | N1 | C4 | 179.0° | 179.9° |
| N2 | C1 | N1 | C20 | 179.7° | 180.0° |
| N2 | C1 | C4 | C5 | 179.0° | 180.0° |
| C1 | N2 | C2 | H14 | 179.8° | 180.0° |
| C3 | C4 | C1 | N1 | 179.9° | 180.0° |
| C3 | C4 | C1 | C5 | 178.3° | 180.0° |
| C3 | C4 | C5 | N4 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 3.1° | 0.0° |
| C4 | C3 | C2 | H14 | 179.8° | 180.0° |
| N1 | C1 | C4 | C5 | 1.8° | 0.1° |
| C1 | N1 | C20 | N4 | 1.1° | 0.1° |
| C1 | N1 | C20 | H9 | 178.9° | 180.0° |
| N1 | C1 | N2 | H16 | 0.2° | 0.1° |
| C4 | C1 | N1 | C20 | 1.3° | 0.1° |
| C1 | C4 | C5 | N4 | 2.0° | 0.0° |
| C1 | C4 | C5 | C6 | 179.4° | 180.0° |
| C1 | C4 | C3 | H15 | 179.5° | 180.0° |
| C4 | C1 | N2 | H16 | 179.4° | 180.0° |
| N1 | C20 | N4 | H9 | 180.0° | 179.9° |
| N1 | C20 | N4 | C5 | 1.5° | 0.1° |
| C4 | C5 | N4 | C20 | 1.9° | 0.1° |
| C4 | C5 | N4 | C6 | 177.5° | 180.0° |
| C4 | C5 | C6 | C19 | 31.0° | 35.3° |
| C4 | C5 | C6 | C7 | 150.9° | 144.9° |
| C5 | C4 | C3 | H15 | 1.8° | 0.1° |
| C20 | N4 | C5 | C6 | 179.4° | 180.0° |
| N4 | C5 | C6 | C19 | 146.4° | 144.7° |
| N4 | C5 | C6 | C7 | 31.8° | 35.1° |
| C5 | N4 | C20 | H9 | 178.5° | 180.0° |
| C5 | C6 | C19 | C7 | 178.2° | 179.8° |
| C5 | C6 | C19 | C18 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 179.3° | 179.9° |
| C5 | C6 | C7 | H2 | 0.7° | 0.1° |
| C5 | C6 | C19 | H13 | 0.8° | 0.0° |
| C6 | C19 | C18 | H13 | 180.0° | 180.0° |
| C6 | C19 | C18 | C9 | 0.0° | 0.0° |
| C19 | C6 | C7 | C8 | 1.1° | 0.2° |
| C19 | C6 | C7 | H2 | 178.9° | 179.7° |
| C6 | C19 | C18 | H12 | 180.0° | 179.7° |
| C18 | C19 | C6 | C7 | 1.0° | 0.2° |
| C19 | C18 | C9 | H12 | 180.0° | 179.7° |
| C19 | C18 | C9 | C8 | 0.8° | 0.4° |
| C19 | C18 | C9 | C10 | 179.3° | 179.9° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.2° |
| C6 | C7 | C8 | H3 | 179.6° | 180.0° |
| C7 | C6 | C19 | H13 | 179.0° | 179.8° |
| C18 | C9 | C8 | C7 | 0.6° | 0.4° |
| C18 | C9 | C8 | C10 | 178.5° | 179.6° |
| C18 | C9 | C10 | N3 | 172.3° | 90.0° |
| C18 | C9 | C8 | H3 | 179.4° | 179.7° |
| C18 | C9 | C10 | H4 | 67.1° | 30.0° |
| C18 | C9 | C10 | H5 | 51.7° | 150.0° |
| C9 | C18 | C19 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C8 | C9 | C10 | N3 | 9.2° | 90.4° |
| C9 | C8 | C7 | H2 | 179.6° | 180.0° |
| C8 | C9 | C10 | H4 | 111.4° | 149.6° |
| C8 | C9 | C10 | H5 | 129.8° | 29.6° |
| C8 | C9 | C18 | H12 | 179.3° | 180.0° |
| C9 | C10 | N3 | H4 | 120.6° | 120.0° |
| C9 | C10 | N3 | H5 | 120.6° | 120.0° |
| C9 | C10 | N3 | C11 | 96.8° | 180.0° |
| C9 | C10 | N3 | H1 | 83.2° | 0.1° |
| C10 | C9 | C8 | H3 | 0.9° | 0.1° |
| C9 | C10 | H4 | H5 | 118.2° | 120.0° |
| C10 | C9 | C18 | H12 | 0.7° | 0.4° |
| C10 | N3 | C11 | H1 | 180.0° | 179.9° |
| C10 | N3 | C11 | O1 | 9.7° | 0.0° |
| C10 | N3 | C11 | C12 | 171.5° | 180.0° |
| N3 | C10 | H4 | H5 | 118.2° | 120.0° |
| N3 | C11 | O1 | C12 | 178.8° | 179.9° |
| N3 | C11 | C12 | C13 | 21.4° | 180.0° |
| N3 | C11 | C12 | C17 | 157.5° | 0.0° |
| C11 | N3 | C10 | H4 | 23.8° | 60.1° |
| C11 | N3 | C10 | H5 | 142.6° | 60.0° |
| O1 | C11 | C12 | C13 | 157.5° | 0.0° |
| O1 | C11 | C12 | C17 | 23.7° | 180.0° |
| O1 | C11 | N3 | H1 | 170.3° | 179.9° |
| C11 | C12 | C13 | C17 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C11 | C12 | C17 | C16 | 180.0° | 179.9° |
| C12 | C11 | N3 | H1 | 8.5° | 0.1° |
| C11 | C12 | C13 | H6 | 0.1° | 0.2° |
| C11 | C12 | C17 | H8 | 0.0° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C17 | C16 | 1.1° | 0.1° |
| C13 | C12 | C17 | H8 | 178.9° | 180.0° |
| C12 | C13 | C14 | H10 | 179.5° | 180.0° |
| C14 | C13 | C12 | C17 | 1.0° | 0.0° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H7 | 179.9° | 180.0° |
| C12 | C17 | C16 | H8 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.7° | 0.1° |
| C17 | C12 | C13 | H6 | 179.0° | 179.7° |
| C12 | C17 | C16 | H11 | 179.4° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.5° | 179.7° |
| C14 | C15 | C16 | H11 | 179.8° | 180.0° |
| C17 | C16 | C15 | H11 | 180.0° | 179.8° |
| C17 | C16 | C15 | H7 | 179.8° | 179.9° |
| C15 | C16 | C17 | H8 | 179.3° | 180.0° |
| C16 | C15 | C14 | H10 | 179.9° | 179.9° |
| H1 | N3 | C10 | H4 | 156.2° | 120.0° |
| H1 | N3 | C10 | H5 | 37.4° | 119.9° |
| H2 | C7 | C8 | H3 | 0.4° | 0.1° |
| H6 | C13 | C14 | H10 | 0.5° | 0.3° |
| H7 | C15 | C14 | H10 | 0.1° | 0.0° |
| H7 | C15 | C16 | H11 | 0.2° | 0.1° |
| H8 | C17 | C16 | H11 | 0.6° | 0.2° |
| H12 | C18 | C19 | H13 | 0.0° | 0.3° |
| H14 | C2 | C3 | H15 | 0.2° | 0.0° |
| H14 | C2 | N2 | H16 | 0.3° | 0.0° |
