22R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 118.7° | 109.5° |
| N1 | C1 | H3 | 107.1° | 109.5° |
| N1 | C1 | H4 | 107.1° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| C1 | C2 | C3 | 111.1° | 109.5° |
| C2 | C1 | H3 | 107.1° | 109.5° |
| C2 | C1 | H4 | 107.1° | 109.4° |
| C1 | C2 | H5 | 109.1° | 109.4° |
| C1 | C2 | H6 | 109.1° | 109.5° |
| C2 | C3 | C7 | 124.1° | 126.6° |
| C2 | C3 | C4 | 128.8° | 126.5° |
| C3 | C2 | H5 | 109.1° | 109.4° |
| C3 | C2 | H6 | 109.1° | 109.5° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C12 | C11 | C10 | 121.0° | 119.9° |
| C12 | C11 | H12 | 119.5° | 120.0° |
| C11 | C12 | H13 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.2° |
| C13 | C12 | H13 | 120.0° | 119.9° |
| C12 | C13 | H14 | 120.1° | 119.9° |
| C11 | C10 | C9 | 121.0° | 120.1° |
| C11 | C10 | C15 | 117.9° | 119.8° |
| C10 | C11 | H12 | 119.5° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C14 | C13 | H14 | 120.1° | 119.9° |
| C13 | C14 | H15 | 119.9° | 120.0° |
| C7 | C3 | C4 | 107.1° | 106.9° |
| C3 | C7 | C8 | 132.7° | 133.9° |
| C3 | C7 | C6 | 107.5° | 106.1° |
| C3 | C4 | C5 | 129.9° | 125.0° |
| C3 | C4 | N2 | 109.0° | 110.0° |
| C7 | C8 | C9 | 119.7° | 119.4° |
| C8 | C7 | C6 | 119.8° | 119.9° |
| C7 | C8 | H11 | 120.2° | 120.3° |
| C8 | C9 | C10 | 119.6° | 119.9° |
| C8 | C9 | C16 | 119.3° | 120.1° |
| C9 | C8 | H11 | 120.1° | 120.3° |
| C7 | C6 | N2 | 106.9° | 107.0° |
| C7 | C6 | C17 | 121.7° | 119.6° |
| C9 | C10 | C15 | 121.1° | 120.1° |
| C10 | C9 | C16 | 121.0° | 120.0° |
| C10 | C15 | C14 | 120.8° | 119.8° |
| C10 | C15 | H16 | 119.6° | 120.1° |
| C5 | C4 | N2 | 121.2° | 125.1° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.4° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | N2 | C6 | 109.6° | 110.0° |
| C4 | N2 | H10 | 125.2° | 125.0° |
| C9 | C16 | C17 | 121.9° | 120.7° |
| C9 | C16 | H17 | 119.0° | 119.6° |
| C15 | C14 | H15 | 119.8° | 119.9° |
| C14 | C15 | H16 | 119.6° | 120.1° |
| N2 | C6 | C17 | 131.5° | 133.3° |
| C6 | N2 | H10 | 125.2° | 125.0° |
| C6 | C17 | C16 | 117.5° | 120.2° |
| C6 | C17 | H18 | 121.2° | 119.9° |
| C17 | C16 | H17 | 119.1° | 119.7° |
| C16 | C17 | H18 | 121.2° | 119.9° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H9 | C5 | H7 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H3 | 121.3° | 120.0° |
| N1 | C1 | C2 | H4 | 121.3° | 120.0° |
| N1 | C1 | C2 | C3 | 129.2° | 179.9° |
| N1 | C1 | H3 | H4 | 115.8° | 120.1° |
| N1 | C1 | C2 | H5 | 110.5° | 60.0° |
| N1 | C1 | C2 | H6 | 9.0° | 60.0° |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| C1 | C2 | C3 | H5 | 120.2° | 119.9° |
| C1 | C2 | C3 | H6 | 120.2° | 120.0° |
| C1 | C2 | C3 | C7 | 85.1° | 90.0° |
| C1 | C2 | C3 | C4 | 92.3° | 90.0° |
| C2 | C1 | H3 | H4 | 115.8° | 120.0° |
| C1 | C2 | H5 | H6 | 119.3° | 120.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 60.0° | 56.1° |
| C2 | C3 | C7 | C4 | 177.9° | 180.0° |
| C2 | C3 | C7 | C8 | 2.0° | 0.1° |
| C2 | C3 | C7 | C6 | 178.4° | 180.0° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C2 | C3 | C4 | N2 | 178.3° | 180.0° |
| C3 | C2 | C1 | H3 | 7.9° | 60.0° |
| C3 | C2 | C1 | H4 | 109.5° | 60.1° |
| C3 | C2 | H5 | H6 | 119.3° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | C9 | 179.5° | 180.0° |
| C12 | C11 | C10 | C15 | 0.7° | 0.2° |
| C11 | C12 | C13 | H14 | 179.9° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C12 | C11 | H12 | 179.6° | 180.0° |
| C12 | C13 | C14 | H15 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 16.7° | 0.2° |
| C11 | C10 | C9 | C15 | 179.8° | 179.7° |
| C11 | C10 | C9 | C16 | 160.9° | 179.7° |
| C11 | C10 | C15 | C14 | 0.7° | 0.5° |
| C10 | C11 | C12 | H13 | 179.6° | 180.0° |
| C11 | C10 | C15 | H16 | 179.3° | 179.8° |
| C13 | C14 | C15 | C10 | 0.4° | 0.6° |
| C13 | C14 | C15 | H15 | 180.0° | 179.7° |
| C14 | C13 | C12 | H13 | 179.9° | 179.9° |
| C13 | C14 | C15 | H16 | 179.6° | 179.8° |
| C3 | C7 | C8 | C6 | 179.6° | 179.9° |
| C3 | C7 | C8 | C9 | 179.4° | 179.8° |
| C7 | C3 | C4 | C5 | 179.8° | 180.0° |
| C7 | C3 | C4 | N2 | 0.5° | 0.0° |
| C3 | C7 | C6 | N2 | 0.2° | 0.0° |
| C3 | C7 | C6 | C17 | 179.8° | 180.0° |
| C7 | C3 | C2 | H5 | 154.6° | 29.9° |
| C7 | C3 | C2 | H6 | 35.1° | 150.0° |
| C3 | C7 | C8 | H11 | 0.5° | 0.1° |
| C4 | C3 | C7 | C8 | 180.0° | 179.9° |
| C4 | C3 | C7 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | N2 | 179.6° | 180.0° |
| C3 | C4 | N2 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | H5 | 27.9° | 150.1° |
| C4 | C3 | C2 | H6 | 147.5° | 30.0° |
| C3 | C4 | C5 | H9 | 89.8° | 90.0° |
| C3 | C4 | C5 | H7 | 150.2° | 150.0° |
| C3 | C4 | C5 | H8 | 30.2° | 30.0° |
| C3 | C4 | N2 | H10 | 179.6° | 179.9° |
| C7 | C8 | C9 | H11 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 179.1° | 179.9° |
| C7 | C8 | C9 | C16 | 1.5° | 0.6° |
| C8 | C7 | C6 | N2 | 179.9° | 179.9° |
| C8 | C7 | C6 | C17 | 0.1° | 0.0° |
| C9 | C8 | C7 | C6 | 1.0° | 0.3° |
| C8 | C9 | C10 | C16 | 177.6° | 179.5° |
| C8 | C9 | C10 | C15 | 163.1° | 180.0° |
| C8 | C9 | C16 | C17 | 1.2° | 0.5° |
| C8 | C9 | C16 | H17 | 178.8° | 179.7° |
| C7 | C6 | N2 | C4 | 0.1° | 0.0° |
| C7 | C6 | N2 | C17 | 180.0° | 179.9° |
| C7 | C6 | C17 | C16 | 0.2° | 0.0° |
| C7 | C6 | C17 | H18 | 179.8° | 180.0° |
| C6 | C7 | C8 | H11 | 179.0° | 180.0° |
| C7 | C6 | N2 | H10 | 179.9° | 179.9° |
| C9 | C10 | C15 | C14 | 179.5° | 179.7° |
| C10 | C9 | C16 | C17 | 178.8° | 180.0° |
| C9 | C10 | C11 | H12 | 0.5° | 0.0° |
| C9 | C10 | C15 | H16 | 0.5° | 0.1° |
| C10 | C9 | C16 | H17 | 1.2° | 0.2° |
| C10 | C9 | C8 | H11 | 0.9° | 0.2° |
| C15 | C10 | C9 | C16 | 19.3° | 0.5° |
| C10 | C15 | C14 | H16 | 180.0° | 179.6° |
| C15 | C10 | C11 | H12 | 179.3° | 179.7° |
| C10 | C15 | C14 | H15 | 179.6° | 179.7° |
| C5 | C4 | N2 | C6 | 179.9° | 180.0° |
| C4 | C5 | H9 | H7 | 120.0° | 120.0° |
| C4 | C5 | H9 | H8 | 120.0° | 120.0° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C5 | C4 | N2 | H10 | 0.1° | 0.1° |
| C4 | N2 | C6 | H10 | 180.0° | 179.9° |
| C4 | N2 | C6 | C17 | 179.9° | 179.9° |
| N2 | C4 | C5 | H9 | 89.8° | 90.0° |
| N2 | C4 | C5 | H7 | 30.2° | 30.0° |
| N2 | C4 | C5 | H8 | 150.2° | 150.0° |
| C9 | C16 | C17 | C6 | 0.3° | 0.2° |
| C9 | C16 | C17 | H17 | 180.0° | 179.8° |
| C9 | C16 | C17 | H18 | 179.6° | 179.7° |
| C16 | C9 | C8 | H11 | 178.5° | 179.7° |
| C15 | C14 | C13 | H14 | 179.9° | 179.8° |
| N2 | C6 | C17 | C16 | 179.8° | 180.0° |
| N2 | C6 | C17 | H18 | 0.1° | 0.1° |
| C6 | C17 | C16 | H18 | 180.0° | 180.0° |
| C6 | C17 | C16 | H17 | 179.6° | 180.0° |
| C17 | C6 | N2 | H10 | 0.1° | 0.2° |
| H3 | C1 | C2 | H5 | 128.2° | 60.0° |
| H3 | C1 | C2 | H6 | 112.3° | 180.0° |
| H3 | C1 | N1 | H1 | 58.7° | 60.1° |
| H3 | C1 | N1 | H2 | 61.3° | 176.1° |
| H4 | C1 | C2 | H5 | 10.8° | 180.0° |
| H4 | C1 | C2 | H6 | 130.3° | 60.0° |
| H4 | C1 | N1 | H1 | 58.7° | 60.0° |
| H4 | C1 | N1 | H2 | 178.7° | 63.9° |
| H12 | C11 | C12 | H13 | 0.4° | 0.1° |
| H13 | C12 | C13 | H14 | 0.1° | 0.0° |
| H14 | C13 | C14 | H15 | 0.1° | 0.1° |
| H15 | C14 | C15 | H16 | 0.4° | 0.1° |
| H17 | C16 | C17 | H18 | 0.4° | 0.0° |
| H9 | C5 | H7 | H8 | 120.0° | 120.0° |
