9GR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.70Å | |
| N4 | C | doub | 1.32Å | 1.31Å | Aromatic |
| N4 | C21 | sing | 1.32Å | 1.33Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.43Å | 1.43Å | |
| C1 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | N | trip | 1.14Å | 1.13Å | |
| C20 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.35Å | |
| N1 | C4 | sing | 1.40Å | 1.39Å | |
| C4 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C9 | sing | 1.53Å | 1.49Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C6 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.44Å | |
| C17 | N3 | sing | 1.38Å | 1.41Å | |
| N2 | C7 | sing | 1.38Å | 1.33Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C7 | C14 | doub | 1.38Å | 1.36Å | |
| C8 | C12 | sing | 1.52Å | 1.50Å | |
| N3 | C16 | sing | 1.46Å | 1.46Å | |
| N3 | C15 | sing | 1.34Å | 1.38Å | |
| C14 | C15 | sing | 1.41Å | 1.42Å | |
| C14 | O | sing | 1.37Å | 1.37Å | |
| C15 | O1 | doub | 1.22Å | 1.22Å | |
| C12 | C13 | sing | 1.52Å | 1.51Å | |
| O | C13 | sing | 1.43Å | 1.45Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | N4 | 116.2° | 119.7° |
| CL | C | C1 | 118.5° | 119.7° |
| C | N4 | C21 | 116.7° | 122.1° |
| N4 | C | C1 | 125.3° | 120.5° |
| N4 | C21 | C20 | 124.0° | 121.2° |
| N4 | C21 | H4 | 118.0° | 119.3° |
| C | C1 | C2 | 122.1° | 120.6° |
| C | C1 | C3 | 117.3° | 118.7° |
| C21 | C20 | C3 | 118.7° | 119.3° |
| C20 | C21 | H4 | 118.0° | 119.4° |
| C21 | C20 | H5 | 120.7° | 120.4° |
| C2 | C1 | C3 | 120.5° | 120.7° |
| C1 | C2 | N | 177.6° | 180.0° |
| C1 | C3 | C20 | 118.0° | 118.1° |
| C1 | C3 | N1 | 120.4° | 120.9° |
| C20 | C3 | N1 | 121.6° | 121.0° |
| C3 | C20 | H5 | 120.7° | 120.3° |
| C3 | N1 | C4 | 123.6° | 120.0° |
| C3 | N1 | H9 | 118.2° | 120.0° |
| N1 | C4 | C19 | 121.0° | 119.9° |
| N1 | C4 | C5 | 119.2° | 119.8° |
| C4 | N1 | H9 | 118.2° | 120.0° |
| C19 | C4 | C5 | 119.7° | 120.2° |
| C4 | C19 | C18 | 120.3° | 120.6° |
| C4 | C19 | H6 | 119.9° | 119.7° |
| C4 | C5 | C6 | 120.7° | 119.6° |
| C4 | C5 | H20 | 119.6° | 120.3° |
| C11 | C10 | C9 | 60.1° | 60.0° |
| C10 | C11 | C9 | 60.1° | 60.0° |
| C10 | C11 | H14 | 120.0° | 117.5° |
| C10 | C11 | H15 | 120.0° | 117.5° |
| C11 | C10 | H16 | 120.0° | 117.5° |
| C11 | C10 | H17 | 120.0° | 117.5° |
| C10 | C9 | C11 | 59.8° | 60.0° |
| C10 | C9 | C8 | 119.0° | 117.5° |
| C9 | C10 | H16 | 120.0° | 117.5° |
| C9 | C10 | H17 | 120.0° | 117.5° |
| C10 | C9 | H18 | 115.8° | 117.4° |
| C19 | C18 | C17 | 120.7° | 120.0° |
| C18 | C19 | H6 | 119.9° | 119.7° |
| C19 | C18 | H7 | 119.6° | 120.0° |
| C5 | C6 | C17 | 119.5° | 120.0° |
| C5 | C6 | C7 | 122.6° | 121.5° |
| C6 | C5 | H20 | 119.7° | 120.2° |
| C11 | C9 | C8 | 119.5° | 117.5° |
| C9 | C11 | H14 | 120.0° | 117.5° |
| C9 | C11 | H15 | 120.0° | 117.5° |
| C11 | C9 | H18 | 115.8° | 117.5° |
| C18 | C17 | C6 | 119.1° | 119.5° |
| C18 | C17 | N3 | 120.6° | 120.8° |
| C17 | C18 | H7 | 119.6° | 119.9° |
| C9 | C8 | N2 | 105.2° | 109.4° |
| C9 | C8 | C12 | 111.6° | 109.3° |
| C8 | C9 | H18 | 115.6° | 115.6° |
| C9 | C8 | H19 | 108.0° | 109.3° |
| C17 | C6 | C7 | 117.9° | 118.5° |
| C6 | C17 | N3 | 120.2° | 119.7° |
| C6 | C7 | N2 | 116.5° | 121.5° |
| C6 | C7 | C14 | 118.5° | 118.9° |
| C17 | N3 | C16 | 119.7° | 119.2° |
| C17 | N3 | C15 | 123.2° | 121.6° |
| C7 | N2 | C8 | 124.6° | 118.1° |
| N2 | C7 | C14 | 124.6° | 119.6° |
| C7 | N2 | H21 | 105.5° | 120.9° |
| N2 | C8 | C12 | 115.0° | 110.3° |
| N2 | C8 | H19 | 108.7° | 109.3° |
| C8 | N2 | H21 | 105.6° | 121.0° |
| C7 | C14 | C15 | 125.4° | 119.9° |
| C7 | C14 | O | 121.6° | 119.6° |
| C8 | C12 | C13 | 110.3° | 112.4° |
| C8 | C12 | H12 | 109.3° | 108.9° |
| C8 | C12 | H13 | 109.3° | 108.8° |
| C12 | C8 | H19 | 108.1° | 109.2° |
| C16 | N3 | C15 | 117.1° | 119.2° |
| N3 | C16 | H1 | 109.5° | 109.5° |
| N3 | C16 | H2 | 109.5° | 109.5° |
| N3 | C16 | H3 | 109.5° | 109.5° |
| N3 | C15 | C14 | 114.7° | 121.5° |
| N3 | C15 | O1 | 121.3° | 119.3° |
| C15 | C14 | O | 113.0° | 120.5° |
| C14 | C15 | O1 | 123.9° | 119.2° |
| C14 | O | C13 | 114.5° | 116.4° |
| C12 | C13 | O | 112.3° | 111.2° |
| C12 | C13 | H10 | 108.8° | 109.1° |
| C12 | C13 | H11 | 108.8° | 109.1° |
| C13 | C12 | H12 | 109.3° | 108.8° |
| C13 | C12 | H13 | 109.3° | 108.9° |
| O | C13 | H10 | 108.8° | 109.2° |
| O | C13 | H11 | 108.8° | 109.2° |
| H1 | C16 | H2 | 109.5° | 109.4° |
| H1 | C16 | H3 | 109.4° | 109.5° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.4° | 109.1° |
| H12 | C12 | H13 | 109.5° | 108.9° |
| H14 | C11 | H15 | 109.5° | 115.6° |
| H16 | C10 | H17 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | N4 | C1 | 178.8° | 179.7° |
| CL | C | N4 | C21 | 178.0° | 179.7° |
| CL | C | C1 | C2 | 5.6° | 0.0° |
| CL | C | C1 | C3 | 177.4° | 179.5° |
| C | N4 | C21 | C20 | 0.3° | 0.0° |
| N4 | C | C1 | C2 | 175.6° | 179.8° |
| N4 | C | C1 | C3 | 1.4° | 0.8° |
| C | N4 | C21 | H4 | 179.7° | 179.8° |
| C21 | N4 | C | C1 | 0.8° | 0.5° |
| N4 | C21 | C20 | H4 | 180.0° | 179.7° |
| N4 | C21 | C20 | C3 | 0.8° | 0.3° |
| N4 | C21 | C20 | H5 | 179.2° | 179.8° |
| C | C1 | C2 | C3 | 177.0° | 179.5° |
| C | C1 | C2 | N | 29.9° | 112.4° |
| C | C1 | C3 | C20 | 0.8° | 0.5° |
| C | C1 | C3 | N1 | 178.7° | 179.5° |
| C21 | C20 | C3 | C1 | 0.2° | 0.0° |
| C21 | C20 | C3 | H5 | 180.0° | 179.9° |
| C21 | C20 | C3 | N1 | 179.7° | 180.0° |
| C2 | C1 | C3 | C20 | 176.3° | 180.0° |
| C2 | C1 | C3 | N1 | 4.2° | 0.0° |
| C3 | C1 | C2 | N | 147.1° | 68.1° |
| C1 | C3 | C20 | N1 | 179.5° | 180.0° |
| C1 | C3 | N1 | C4 | 178.2° | 172.5° |
| C1 | C3 | C20 | H5 | 179.8° | 179.9° |
| C1 | C3 | N1 | H9 | 1.8° | 7.5° |
| C20 | C3 | N1 | C4 | 2.3° | 7.5° |
| C3 | C20 | C21 | H4 | 179.2° | 180.0° |
| C20 | C3 | N1 | H9 | 177.7° | 172.6° |
| C3 | N1 | C4 | H9 | 180.0° | 179.9° |
| C3 | N1 | C4 | C19 | 60.5° | 41.6° |
| C3 | N1 | C4 | C5 | 116.5° | 137.9° |
| N1 | C3 | C20 | H5 | 0.3° | 0.1° |
| N1 | C4 | C19 | C5 | 177.0° | 179.4° |
| N1 | C4 | C19 | C18 | 176.5° | 179.9° |
| N1 | C4 | C5 | C6 | 176.6° | 180.0° |
| N1 | C4 | C19 | H6 | 3.5° | 0.3° |
| N1 | C4 | C5 | H20 | 3.4° | 0.3° |
| C4 | C19 | C18 | H6 | 180.0° | 179.6° |
| C19 | C4 | C5 | C6 | 0.5° | 0.6° |
| C4 | C19 | C18 | C17 | 0.0° | 0.3° |
| C4 | C19 | C18 | H7 | 180.0° | 179.8° |
| C19 | C4 | N1 | H9 | 119.5° | 138.3° |
| C19 | C4 | C5 | H20 | 179.5° | 179.7° |
| C5 | C4 | C19 | C18 | 0.5° | 0.6° |
| C4 | C5 | C6 | H20 | 180.0° | 179.7° |
| C4 | C5 | C6 | C17 | 0.1° | 0.3° |
| C4 | C5 | C6 | C7 | 179.9° | 179.8° |
| C5 | C4 | C19 | H6 | 179.5° | 179.8° |
| C5 | C4 | N1 | H9 | 63.5° | 42.2° |
| C11 | C10 | C9 | H16 | 109.5° | 107.5° |
| C11 | C10 | C9 | H17 | 109.5° | 107.5° |
| C10 | C11 | C9 | H14 | 109.5° | 107.5° |
| C10 | C11 | C9 | H15 | 109.5° | 107.5° |
| C11 | C10 | C9 | C8 | 109.2° | 107.5° |
| C10 | C11 | H14 | H15 | 144.7° | 145.7° |
| C11 | C10 | H16 | H17 | 144.7° | 145.7° |
| C11 | C10 | C9 | H18 | 106.1° | 107.5° |
| C10 | C9 | C8 | H18 | 144.7° | 145.6° |
| C10 | C9 | C8 | N2 | 67.6° | 106.9° |
| C10 | C9 | C8 | C12 | 167.0° | 132.3° |
| C9 | C10 | H16 | H17 | 144.7° | 145.7° |
| C10 | C9 | C8 | H19 | 48.3° | 12.8° |
| C19 | C18 | C17 | H7 | 180.0° | 179.9° |
| C19 | C18 | C17 | C6 | 0.6° | 0.0° |
| C19 | C18 | C17 | N3 | 177.3° | 179.9° |
| C5 | C6 | C17 | C18 | 0.6° | 0.0° |
| C5 | C6 | C17 | C7 | 179.8° | 179.9° |
| C5 | C6 | C17 | N3 | 177.3° | 179.9° |
| C5 | C6 | C7 | N2 | 6.8° | 0.3° |
| C5 | C6 | C7 | C14 | 179.9° | 179.9° |
| C11 | C9 | C8 | H18 | 145.6° | 145.8° |
| C11 | C9 | C8 | N2 | 137.2° | 175.5° |
| C11 | C9 | C8 | C12 | 97.3° | 63.7° |
| C9 | C11 | H14 | H15 | 144.7° | 145.6° |
| C11 | C9 | C8 | H19 | 21.3° | 55.8° |
| C18 | C17 | C6 | N3 | 177.9° | 179.9° |
| C18 | C17 | C6 | C7 | 179.6° | 179.9° |
| C18 | C17 | N3 | C16 | 1.2° | 0.0° |
| C18 | C17 | N3 | C15 | 179.3° | 180.0° |
| C17 | C18 | C19 | H6 | 179.9° | 179.9° |
| C9 | C8 | N2 | C7 | 169.4° | 158.0° |
| C9 | C8 | N2 | C12 | 123.2° | 120.3° |
| C9 | C8 | N2 | H19 | 115.5° | 119.7° |
| C9 | C8 | C12 | H19 | 118.6° | 119.5° |
| C9 | C8 | C12 | C13 | 166.7° | 176.5° |
| C9 | C8 | C12 | H12 | 73.1° | 62.8° |
| C9 | C8 | C12 | H13 | 46.6° | 55.8° |
| C8 | C9 | C11 | H14 | 1.2° | 0.0° |
| C8 | C9 | C11 | H15 | 142.2° | 145.0° |
| C8 | C9 | C10 | H16 | 141.3° | 145.0° |
| C8 | C9 | C10 | H17 | 0.3° | 0.0° |
| C9 | C8 | N2 | H21 | 47.3° | 22.0° |
| C17 | C6 | C7 | N2 | 173.0° | 179.8° |
| C17 | C6 | C7 | C14 | 0.3° | 0.1° |
| C6 | C17 | N3 | C16 | 176.7° | 179.9° |
| C6 | C17 | N3 | C15 | 2.8° | 0.1° |
| C6 | C17 | C18 | H7 | 179.4° | 179.9° |
| C17 | C6 | C5 | H20 | 179.9° | 180.0° |
| C7 | C6 | C17 | N3 | 2.5° | 0.2° |
| C6 | C7 | N2 | C14 | 172.9° | 179.8° |
| C6 | C7 | N2 | C8 | 166.3° | 113.7° |
| C6 | C7 | C14 | C15 | 3.3° | 0.3° |
| C6 | C7 | C14 | O | 173.9° | 179.3° |
| C7 | C6 | C5 | H20 | 0.1° | 0.1° |
| C6 | C7 | N2 | H21 | 44.3° | 66.3° |
| C17 | N3 | C16 | C15 | 179.5° | 180.0° |
| C17 | N3 | C15 | C14 | 0.1° | 0.2° |
| C17 | N3 | C15 | O1 | 177.4° | 179.9° |
| C17 | N3 | C16 | H1 | 180.0° | 90.0° |
| C17 | N3 | C16 | H2 | 60.0° | 150.0° |
| C17 | N3 | C16 | H3 | 60.0° | 30.0° |
| N3 | C17 | C18 | H7 | 2.7° | 0.2° |
| C7 | N2 | C8 | H21 | 122.1° | 179.9° |
| C7 | N2 | C8 | C12 | 67.4° | 81.7° |
| N2 | C7 | C14 | C15 | 169.5° | 179.5° |
| N2 | C7 | C14 | O | 13.3° | 0.8° |
| C7 | N2 | C8 | H19 | 53.9° | 38.4° |
| C8 | N2 | C7 | C14 | 6.5° | 66.1° |
| N2 | C8 | C12 | H19 | 121.6° | 120.2° |
| N2 | C8 | C12 | C13 | 47.0° | 63.2° |
| N2 | C8 | C12 | H12 | 167.1° | 57.5° |
| N2 | C8 | C12 | H13 | 73.1° | 176.0° |
| N2 | C8 | C9 | H18 | 77.1° | 38.8° |
| C7 | C14 | C15 | N3 | 3.1° | 0.4° |
| C7 | C14 | C15 | O | 177.4° | 179.7° |
| C7 | C14 | C15 | O1 | 174.2° | 179.7° |
| C7 | C14 | O | C13 | 45.1° | 68.5° |
| C14 | C7 | N2 | H21 | 128.6° | 113.8° |
| C8 | C12 | C13 | H12 | 120.1° | 120.7° |
| C8 | C12 | C13 | H13 | 120.1° | 120.7° |
| C8 | C12 | C13 | O | 33.5° | 66.2° |
| C8 | C12 | C13 | H10 | 154.0° | 54.2° |
| C8 | C12 | C13 | H11 | 86.9° | 173.3° |
| C8 | C12 | H12 | H13 | 119.6° | 118.5° |
| C12 | C8 | C9 | H18 | 48.3° | 82.1° |
| C12 | C8 | N2 | H21 | 170.6° | 98.2° |
| C16 | N3 | C15 | C14 | 179.4° | 179.8° |
| C16 | N3 | C15 | O1 | 2.0° | 0.1° |
| N3 | C16 | H1 | H2 | 120.0° | 120.0° |
| N3 | C16 | H1 | H3 | 120.0° | 120.0° |
| N3 | C16 | H2 | H3 | 120.0° | 120.0° |
| N3 | C15 | C14 | O1 | 177.3° | 179.9° |
| N3 | C15 | C14 | O | 174.3° | 179.3° |
| C15 | N3 | C16 | H1 | 0.5° | 90.0° |
| C15 | N3 | C16 | H2 | 120.5° | 29.9° |
| C15 | N3 | C16 | H3 | 119.5° | 150.0° |
| C15 | C14 | O | C13 | 132.4° | 111.8° |
| O | C14 | C15 | O1 | 8.4° | 0.7° |
| C14 | O | C13 | C12 | 90.8° | 86.0° |
| C14 | O | C13 | H10 | 148.7° | 34.4° |
| C14 | O | C13 | H11 | 29.6° | 153.6° |
| C12 | C13 | O | H10 | 120.4° | 120.4° |
| C12 | C13 | O | H11 | 120.4° | 120.4° |
| C12 | C13 | H10 | H11 | 118.7° | 119.1° |
| C13 | C12 | H12 | H13 | 119.6° | 118.6° |
| C13 | C12 | C8 | H19 | 74.6° | 57.0° |
| O | C13 | H10 | H11 | 118.7° | 119.3° |
| O | C13 | C12 | H12 | 86.6° | 54.5° |
| O | C13 | C12 | H13 | 153.6° | 173.1° |
| H1 | C16 | H2 | H3 | 119.9° | 120.0° |
| H4 | C21 | C20 | H5 | 0.8° | 0.0° |
| H6 | C19 | C18 | H7 | 0.0° | 0.2° |
| H10 | C13 | C12 | H12 | 33.8° | 174.9° |
| H10 | C13 | C12 | H13 | 85.9° | 66.5° |
| H11 | C13 | C12 | H12 | 152.9° | 65.9° |
| H11 | C13 | C12 | H13 | 33.2° | 52.6° |
| H12 | C12 | C8 | H19 | 45.5° | 177.7° |
| H13 | C12 | C8 | H19 | 165.2° | 63.8° |
| H14 | C11 | C10 | H16 | 141.0° | 145.1° |
| H14 | C11 | C10 | H17 | 0.0° | 0.0° |
| H14 | C11 | C9 | H18 | 144.4° | 145.0° |
| H15 | C11 | C10 | H16 | 0.0° | 0.0° |
| H15 | C11 | C10 | H17 | 141.0° | 145.0° |
| H15 | C11 | C9 | H18 | 3.4° | 0.1° |
| H16 | C10 | C9 | H18 | 3.3° | 0.0° |
| H17 | C10 | C9 | H18 | 144.3° | 145.0° |
| H18 | C9 | C8 | H19 | 167.0° | 158.5° |
| H19 | C8 | N2 | H21 | 68.1° | 141.7° |
