8CG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C17 | doub | 1.22Å | 1.24Å | |
| N3 | C17 | sing | 1.35Å | 1.37Å | |
| C17 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| O4 | C11 | sing | 1.36Å | 1.36Å | |
| O4 | C18 | sing | 1.43Å | 1.41Å | |
| C11 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | C9 | sing | 1.42Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.44Å | Aromatic |
| C16 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.36Å | |
| O2 | C7 | sing | 1.43Å | 1.41Å | |
| F1 | C6 | sing | 1.40Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C5 | N1 | sing | 1.34Å | 1.38Å | |
| C7 | C4 | sing | 1.53Å | 1.55Å | |
| C6 | C3 | sing | 1.55Å | 1.56Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.55Å | 1.56Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C17 | N3 | 119.3° | 119.9° |
| O3 | C17 | C12 | 121.2° | 120.0° |
| N3 | C17 | C12 | 119.5° | 120.1° |
| C17 | N3 | H16 | 120.0° | 119.9° |
| C17 | N3 | H17 | 120.0° | 120.1° |
| C17 | C12 | C13 | 116.5° | 119.8° |
| C17 | C12 | C11 | 125.0° | 119.8° |
| C13 | C12 | C11 | 118.6° | 120.5° |
| C12 | C13 | C14 | 121.0° | 119.4° |
| C12 | C13 | H13 | 119.5° | 120.4° |
| C12 | C11 | O4 | 115.0° | 119.6° |
| C12 | C11 | C10 | 121.6° | 120.7° |
| C13 | C14 | C15 | 121.3° | 122.0° |
| C13 | C14 | C9 | 119.2° | 119.8° |
| C14 | C13 | H13 | 119.5° | 120.3° |
| C11 | O4 | C18 | 117.9° | 117.0° |
| O4 | C11 | C10 | 123.4° | 119.7° |
| O4 | C18 | H20 | 109.5° | 109.5° |
| O4 | C18 | H19 | 109.5° | 109.5° |
| O4 | C18 | H18 | 109.5° | 109.5° |
| C11 | C10 | C9 | 119.0° | 119.9° |
| C11 | C10 | H12 | 120.5° | 120.0° |
| C15 | C14 | C9 | 119.5° | 118.3° |
| C14 | C15 | C16 | 118.8° | 118.8° |
| C14 | C15 | H14 | 120.6° | 120.6° |
| C14 | C9 | C10 | 120.5° | 119.8° |
| C14 | C9 | C8 | 116.2° | 118.5° |
| C15 | C16 | N2 | 124.1° | 121.9° |
| C15 | C16 | H15 | 117.9° | 119.0° |
| C16 | C15 | H14 | 120.6° | 120.6° |
| C10 | C9 | C8 | 123.3° | 121.8° |
| C9 | C10 | H12 | 120.5° | 120.1° |
| C9 | C8 | N2 | 125.1° | 119.8° |
| C9 | C8 | O2 | 114.8° | 120.1° |
| C16 | N2 | C8 | 116.2° | 122.7° |
| N2 | C16 | H15 | 117.9° | 119.0° |
| N2 | C8 | O2 | 120.1° | 120.1° |
| C8 | O2 | C7 | 117.7° | 117.0° |
| O2 | C7 | C4 | 105.5° | 109.5° |
| O2 | C7 | H10 | 110.4° | 109.4° |
| O2 | C7 | H11 | 110.5° | 109.5° |
| F1 | C6 | C5 | 108.3° | 110.6° |
| F1 | C6 | C3 | 114.0° | 110.5° |
| F1 | C6 | H3 | 111.9° | 110.4° |
| O1 | C5 | C6 | 125.7° | 125.0° |
| O1 | C5 | N1 | 125.2° | 124.9° |
| C6 | C5 | N1 | 109.1° | 110.1° |
| C5 | C6 | C3 | 104.5° | 104.2° |
| C5 | C6 | H3 | 109.0° | 110.5° |
| C5 | N1 | C4 | 112.9° | 111.3° |
| C5 | N1 | H9 | 123.6° | 124.3° |
| C7 | C4 | N1 | 110.8° | 110.3° |
| C7 | C4 | C3 | 116.5° | 110.3° |
| C7 | C4 | H2 | 108.0° | 110.3° |
| C4 | C7 | H10 | 110.4° | 109.5° |
| C4 | C7 | H11 | 110.4° | 109.5° |
| C6 | C3 | C2 | 114.2° | 111.0° |
| C6 | C3 | C4 | 105.6° | 101.7° |
| C3 | C6 | H3 | 108.8° | 110.5° |
| C6 | C3 | H1 | 107.1° | 111.0° |
| N1 | C4 | C3 | 104.6° | 105.5° |
| N1 | C4 | H2 | 108.9° | 110.2° |
| C4 | N1 | H9 | 123.5° | 124.3° |
| C3 | C2 | C1 | 111.3° | 109.4° |
| C2 | C3 | C4 | 114.8° | 110.9° |
| C3 | C2 | H7 | 109.0° | 109.5° |
| C3 | C2 | H8 | 109.0° | 109.5° |
| C2 | C3 | H1 | 107.5° | 111.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.0° | 109.5° |
| C1 | C2 | H8 | 109.0° | 109.4° |
| C3 | C4 | H2 | 107.8° | 110.2° |
| C4 | C3 | H1 | 107.2° | 110.9° |
| H16 | N3 | H17 | 120.0° | 120.0° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H20 | C18 | H19 | 109.5° | 109.5° |
| H20 | C18 | H18 | 109.4° | 109.5° |
| H19 | C18 | H18 | 109.5° | 109.4° |
| H6 | C1 | H5 | 109.4° | 109.5° |
| H6 | C1 | H4 | 109.5° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C17 | N3 | C12 | 177.5° | 179.9° |
| O3 | C17 | C12 | C13 | 14.4° | 180.0° |
| O3 | C17 | C12 | C11 | 166.8° | 0.0° |
| O3 | C17 | N3 | H16 | 0.0° | 180.0° |
| O3 | C17 | N3 | H17 | 180.0° | 0.4° |
| N3 | C17 | C12 | C13 | 163.0° | 0.1° |
| N3 | C17 | C12 | C11 | 15.8° | 179.9° |
| C17 | N3 | H16 | H17 | 180.0° | 179.6° |
| C17 | C12 | C13 | C11 | 178.9° | 180.0° |
| C17 | C12 | C13 | C14 | 176.3° | 180.0° |
| C17 | C12 | C11 | O4 | 3.8° | 0.0° |
| C17 | C12 | C11 | C10 | 176.3° | 179.9° |
| C12 | C17 | N3 | H16 | 177.5° | 0.1° |
| C12 | C17 | N3 | H17 | 2.5° | 179.7° |
| C17 | C12 | C13 | H13 | 3.7° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | O4 | 177.4° | 180.0° |
| C13 | C12 | C11 | C10 | 2.5° | 0.1° |
| C12 | C13 | C14 | C15 | 178.6° | 180.0° |
| C12 | C13 | C14 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 2.6° | 0.0° |
| C12 | C11 | O4 | C10 | 179.8° | 180.0° |
| C12 | C11 | O4 | C18 | 173.7° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.1° |
| C11 | C12 | C13 | H13 | 177.4° | 180.0° |
| C12 | C11 | C10 | H12 | 179.8° | 180.0° |
| C13 | C14 | C15 | C9 | 178.7° | 180.0° |
| C13 | C14 | C15 | C16 | 177.5° | 180.0° |
| C13 | C14 | C9 | C10 | 2.6° | 0.0° |
| C13 | C14 | C9 | C8 | 176.8° | 180.0° |
| C13 | C14 | C15 | H14 | 2.5° | 0.0° |
| O4 | C11 | C10 | C9 | 179.9° | 180.0° |
| C11 | O4 | C18 | H20 | 180.0° | 180.0° |
| C11 | O4 | C18 | H19 | 60.0° | 60.0° |
| C11 | O4 | C18 | H18 | 60.0° | 60.0° |
| O4 | C11 | C10 | H12 | 0.1° | 0.0° |
| C18 | O4 | C11 | C10 | 6.5° | 0.0° |
| O4 | C18 | H20 | H19 | 120.0° | 120.0° |
| O4 | C18 | H20 | H18 | 120.0° | 120.0° |
| O4 | C18 | H19 | H18 | 120.0° | 120.0° |
| C11 | C10 | C9 | C14 | 2.8° | 0.1° |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 176.6° | 180.0° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C15 | C14 | C9 | C10 | 178.6° | 180.0° |
| C15 | C14 | C9 | C8 | 1.9° | 0.0° |
| C14 | C15 | C16 | N2 | 0.6° | 0.0° |
| C15 | C14 | C13 | H13 | 1.4° | 0.0° |
| C14 | C15 | C16 | H15 | 179.4° | 180.0° |
| C9 | C14 | C15 | C16 | 1.2° | 0.0° |
| C14 | C9 | C10 | C8 | 179.4° | 180.0° |
| C14 | C9 | C8 | N2 | 1.0° | 0.0° |
| C14 | C9 | C8 | O2 | 179.4° | 179.9° |
| C9 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C9 | C10 | H12 | 177.2° | 180.0° |
| C9 | C14 | C15 | H14 | 178.8° | 180.0° |
| C15 | C16 | N2 | H15 | 180.0° | 180.0° |
| C15 | C16 | N2 | C8 | 1.6° | 0.0° |
| C10 | C9 | C8 | N2 | 179.6° | 180.0° |
| C10 | C9 | C8 | O2 | 0.0° | 0.0° |
| C9 | C8 | N2 | C16 | 0.7° | 0.0° |
| C9 | C8 | N2 | O2 | 179.6° | 180.0° |
| C9 | C8 | O2 | C7 | 169.2° | 180.0° |
| C8 | C9 | C10 | H12 | 3.4° | 0.0° |
| C16 | N2 | C8 | O2 | 178.9° | 179.9° |
| N2 | C16 | C15 | H14 | 179.3° | 180.0° |
| N2 | C8 | O2 | C7 | 11.2° | 0.0° |
| C8 | N2 | C16 | H15 | 178.4° | 180.0° |
| C8 | O2 | C7 | C4 | 171.6° | 180.0° |
| C8 | O2 | C7 | H10 | 69.1° | 60.0° |
| C8 | O2 | C7 | H11 | 52.2° | 60.0° |
| O2 | C7 | C4 | H10 | 119.4° | 119.9° |
| O2 | C7 | C4 | H11 | 119.4° | 120.1° |
| O2 | C7 | C4 | N1 | 55.8° | 68.9° |
| O2 | C7 | C4 | C3 | 63.5° | 175.0° |
| O2 | C7 | C4 | H2 | 175.0° | 53.1° |
| O2 | C7 | H10 | H11 | 121.9° | 120.0° |
| F1 | C6 | C5 | O1 | 60.4° | 45.0° |
| F1 | C6 | C5 | C3 | 121.9° | 118.7° |
| F1 | C6 | C5 | H3 | 121.9° | 122.6° |
| F1 | C6 | C5 | N1 | 121.5° | 135.0° |
| F1 | C6 | C3 | H3 | 125.6° | 122.5° |
| F1 | C6 | C3 | C2 | 19.9° | 25.5° |
| F1 | C6 | C3 | C4 | 107.1° | 143.6° |
| F1 | C6 | C3 | H1 | 138.8° | 98.3° |
| O1 | C5 | C6 | N1 | 178.1° | 180.0° |
| O1 | C5 | C6 | C3 | 177.7° | 163.7° |
| O1 | C5 | N1 | C4 | 170.5° | 179.6° |
| O1 | C5 | C6 | H3 | 61.5° | 77.6° |
| O1 | C5 | N1 | H9 | 9.5° | 0.4° |
| C5 | C6 | C3 | H3 | 116.3° | 118.7° |
| C6 | C5 | N1 | C4 | 11.4° | 0.4° |
| C5 | C6 | C3 | C2 | 138.0° | 93.3° |
| C5 | C6 | C3 | C4 | 10.9° | 24.8° |
| C5 | C6 | C3 | H1 | 103.1° | 142.9° |
| C6 | C5 | N1 | H9 | 168.5° | 179.6° |
| C5 | N1 | C4 | C7 | 108.1° | 136.0° |
| N1 | C5 | C6 | C3 | 0.4° | 16.3° |
| C5 | N1 | C4 | H9 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 18.2° | 17.0° |
| C5 | N1 | C4 | H2 | 133.3° | 101.9° |
| N1 | C5 | C6 | H3 | 116.6° | 102.4° |
| C7 | C4 | C3 | C6 | 105.5° | 144.5° |
| C7 | C4 | N1 | C3 | 126.3° | 119.1° |
| C7 | C4 | N1 | H2 | 118.6° | 122.0° |
| C7 | C4 | C3 | C2 | 21.2° | 26.4° |
| C7 | C4 | C3 | H2 | 121.5° | 122.0° |
| C4 | C7 | H10 | H11 | 121.8° | 120.0° |
| C7 | C4 | C3 | H1 | 140.5° | 97.4° |
| C7 | C4 | N1 | H9 | 71.9° | 43.9° |
| C6 | C3 | C4 | N1 | 17.1° | 25.4° |
| C6 | C3 | C2 | C4 | 122.2° | 112.3° |
| C6 | C3 | C2 | H1 | 118.7° | 123.9° |
| C6 | C3 | C2 | C1 | 64.8° | 72.7° |
| C6 | C3 | C4 | H1 | 114.0° | 118.1° |
| C6 | C3 | C4 | H2 | 133.0° | 93.6° |
| C6 | C3 | C2 | H7 | 55.4° | 167.4° |
| C6 | C3 | C2 | H8 | 174.9° | 47.3° |
| N1 | C4 | C3 | C2 | 143.8° | 92.7° |
| N1 | C4 | C3 | H2 | 115.8° | 118.9° |
| N1 | C4 | C7 | H10 | 175.2° | 171.1° |
| N1 | C4 | C7 | H11 | 63.6° | 51.1° |
| N1 | C4 | C3 | H1 | 96.8° | 143.5° |
| C3 | C2 | C1 | H7 | 120.2° | 120.0° |
| C3 | C2 | C1 | H8 | 120.3° | 120.0° |
| C2 | C3 | C4 | H1 | 119.3° | 123.8° |
| C2 | C3 | C4 | H2 | 100.3° | 148.4° |
| C2 | C3 | C6 | H3 | 105.7° | 148.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C3 | C2 | H7 | H8 | 119.2° | 120.1° |
| C1 | C2 | C3 | C4 | 173.0° | 175.0° |
| C2 | C1 | H6 | H5 | 120.0° | 120.0° |
| C2 | C1 | H6 | H4 | 120.0° | 120.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 119.2° | 120.0° |
| C1 | C2 | C3 | H1 | 53.9° | 51.2° |
| C3 | C4 | C7 | H10 | 55.8° | 55.0° |
| C3 | C4 | C7 | H11 | 177.1° | 65.0° |
| C4 | C3 | C6 | H3 | 127.2° | 93.9° |
| C4 | C3 | C2 | H7 | 66.7° | 55.0° |
| C4 | C3 | C2 | H8 | 52.8° | 65.0° |
| C3 | C4 | N1 | H9 | 161.8° | 163.0° |
| H2 | C4 | C7 | H10 | 65.6° | 66.9° |
| H2 | C4 | C7 | H11 | 55.6° | 173.1° |
| H2 | C4 | C3 | H1 | 19.0° | 24.6° |
| H2 | C4 | N1 | H9 | 46.7° | 78.1° |
| H3 | C6 | C3 | H1 | 13.2° | 24.2° |
| H20 | C18 | H19 | H18 | 120.0° | 119.9° |
| H15 | C16 | C15 | H14 | 0.6° | 0.0° |
| H6 | C1 | H5 | H4 | 120.0° | 120.0° |
| H6 | C1 | C2 | H7 | 59.8° | 60.0° |
| H6 | C1 | C2 | H8 | 59.7° | 60.0° |
| H5 | C1 | C2 | H7 | 179.8° | 60.0° |
| H5 | C1 | C2 | H8 | 60.3° | 179.9° |
| H4 | C1 | C2 | H7 | 60.2° | NaN° |
| H4 | C1 | C2 | H8 | 179.7° | 60.0° |
| H7 | C2 | C3 | H1 | 174.1° | 68.7° |
| H8 | C2 | C3 | H1 | 66.4° | 171.2° |
