IYC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.54Å | 1.53Å | |
| C19 | O2 | sing | 1.43Å | 1.41Å | |
| C18 | N7 | sing | 1.48Å | 1.45Å | |
| F1 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| O1 | C17 | doub | 1.22Å | 1.19Å | |
| C3 | O2 | sing | 1.36Å | 1.41Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| N7 | C17 | sing | 1.38Å | 1.45Å | |
| C17 | C16 | sing | 1.47Å | 1.53Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.43Å | 1.53Å | |
| N6 | C15 | sing | 1.39Å | 1.45Å | |
| C2 | C8 | sing | 1.50Å | 1.54Å | |
| C16 | C15 | sing | 1.40Å | 1.30Å | Aromatic |
| C16 | C14 | doub | 1.42Å | 1.27Å | Aromatic |
| C15 | N5 | doub | 1.32Å | 1.38Å | Aromatic |
| C7 | N1 | trip | 1.14Å | 1.13Å | |
| C14 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | N3 | sing | 1.36Å | 1.40Å | Aromatic |
| N4 | C9 | doub | 1.33Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.48Å | 1.46Å | |
| N5 | N3 | sing | 1.40Å | 1.52Å | Aromatic |
| N3 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.45Å | |
| C9 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | doub | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.6° | 120.1° |
| C5 | C4 | C3 | 120.6° | 120.5° |
| C5 | C4 | H1 | 119.7° | 119.7° |
| C4 | C5 | H2 | 120.2° | 120.0° |
| C5 | C6 | F1 | 119.9° | 120.1° |
| C5 | C6 | C1 | 120.3° | 119.8° |
| C6 | C5 | H2 | 120.2° | 119.9° |
| C4 | C3 | O2 | 119.0° | 120.4° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C3 | C4 | H1 | 119.7° | 119.8° |
| C20 | C19 | C18 | 109.3° | 109.8° |
| C20 | C19 | O2 | 109.9° | 109.8° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| C19 | C20 | H13 | 109.5° | 109.5° |
| C19 | C20 | H14 | 109.5° | 109.5° |
| C20 | C19 | H17 | 108.6° | 109.8° |
| C18 | C19 | O2 | 110.2° | 107.7° |
| C19 | C18 | N7 | 107.7° | 106.3° |
| C19 | C18 | H15 | 109.9° | 110.1° |
| C19 | C18 | H16 | 109.9° | 110.1° |
| C18 | C19 | H17 | 108.6° | 109.9° |
| C19 | O2 | C3 | 115.4° | 119.1° |
| O2 | C19 | H17 | 110.2° | 109.8° |
| C18 | N7 | C17 | 123.2° | 117.8° |
| N7 | C18 | H15 | 109.9° | 110.1° |
| N7 | C18 | H16 | 109.9° | 110.1° |
| C18 | N7 | H20 | 118.4° | 121.1° |
| F1 | C6 | C1 | 119.8° | 120.0° |
| C6 | C1 | C2 | 120.4° | 120.0° |
| C6 | C1 | C7 | 117.7° | 120.0° |
| O1 | C17 | N7 | 120.5° | 124.3° |
| O1 | C17 | C16 | 119.9° | 124.2° |
| O2 | C3 | C2 | 121.0° | 119.4° |
| C3 | C2 | C1 | 119.1° | 119.6° |
| C3 | C2 | C8 | 119.5° | 120.1° |
| N7 | C17 | C16 | 119.6° | 111.6° |
| C17 | N7 | H20 | 118.4° | 121.1° |
| C17 | C16 | C15 | 120.2° | 130.2° |
| C17 | C16 | C14 | 120.7° | 122.7° |
| C2 | C1 | C7 | 121.9° | 120.0° |
| C1 | C2 | C8 | 121.3° | 120.4° |
| C1 | C7 | N1 | 179.3° | 180.0° |
| N6 | C15 | C16 | 125.6° | 125.9° |
| N6 | C15 | N5 | 125.6° | 125.9° |
| C15 | N6 | H18 | 109.5° | 120.0° |
| C15 | N6 | H19 | 109.4° | 120.0° |
| C2 | C8 | N2 | 116.3° | 111.3° |
| C2 | C8 | H3 | 107.7° | 109.1° |
| C2 | C8 | H4 | 107.8° | 109.1° |
| C15 | C16 | C14 | 119.1° | 107.0° |
| C16 | C15 | N5 | 108.7° | 108.2° |
| C16 | C14 | N4 | 131.6° | 131.9° |
| C16 | C14 | N3 | 103.4° | 106.6° |
| C15 | N5 | N3 | 100.5° | 109.8° |
| N4 | C14 | N3 | 125.0° | 121.5° |
| C14 | N4 | C9 | 114.3° | 120.3° |
| C14 | N3 | N5 | 108.3° | 107.8° |
| C14 | N3 | C13 | 120.2° | 119.3° |
| N4 | C9 | N2 | 117.9° | 117.5° |
| N4 | C9 | C12 | 121.5° | 120.0° |
| C8 | N2 | C9 | 120.9° | 114.7° |
| C8 | N2 | C10 | 119.9° | 122.6° |
| N2 | C8 | H3 | 107.7° | 109.1° |
| N2 | C8 | H4 | 107.7° | 109.1° |
| N5 | N3 | C13 | 131.5° | 133.0° |
| N3 | C13 | C12 | 118.5° | 119.5° |
| N3 | C13 | H11 | 120.7° | 120.3° |
| N2 | C9 | C12 | 120.6° | 122.5° |
| C9 | N2 | C10 | 119.2° | 122.7° |
| C9 | C12 | C13 | 120.5° | 119.1° |
| C9 | C12 | H10 | 119.7° | 120.4° |
| N2 | C10 | C11 | 109.9° | 109.4° |
| N2 | C10 | H5 | 109.3° | 109.5° |
| N2 | C10 | H6 | 109.4° | 109.5° |
| C13 | C12 | H10 | 119.7° | 120.4° |
| C12 | C13 | H11 | 120.8° | 120.2° |
| C11 | C10 | H5 | 109.4° | 109.5° |
| C11 | C10 | H6 | 109.4° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.4° |
| C10 | C11 | H8 | 109.4° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.0° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H9 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.4° |
| H12 | C20 | H14 | 109.4° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 110.2° |
| H18 | N6 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | F1 | 179.9° | 179.9° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C5 | C4 | C3 | O2 | 179.9° | 179.7° |
| C5 | C4 | C3 | C2 | 0.6° | 0.5° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | F1 | C1 | 179.9° | 179.5° |
| C5 | C6 | C1 | C2 | 0.4° | 0.9° |
| C5 | C6 | C1 | C7 | 179.9° | 179.4° |
| C6 | C5 | C4 | H1 | 179.9° | 179.9° |
| C4 | C3 | O2 | C19 | 4.1° | 43.2° |
| C4 | C3 | O2 | C2 | 179.5° | 179.8° |
| C4 | C3 | C2 | C1 | 0.9° | 0.3° |
| C4 | C3 | C2 | C8 | 179.2° | 179.0° |
| C3 | C4 | C5 | H2 | 179.9° | 179.7° |
| C20 | C19 | C18 | O2 | 120.8° | 119.6° |
| C20 | C19 | C18 | H17 | 118.3° | 120.9° |
| C20 | C19 | O2 | H17 | 119.7° | 120.8° |
| C20 | C19 | C18 | N7 | 130.5° | 123.3° |
| C20 | C19 | O2 | C3 | 138.4° | 68.6° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H14 | 120.0° | 120.0° |
| C19 | C20 | H13 | H14 | 120.0° | 120.1° |
| C20 | C19 | C18 | H15 | 109.7° | 117.5° |
| C20 | C19 | C18 | H16 | 10.8° | 4.1° |
| C18 | C19 | O2 | H17 | 119.9° | 119.6° |
| C19 | C18 | N7 | H15 | 119.8° | 119.2° |
| C19 | C18 | N7 | H16 | 119.7° | 119.2° |
| C18 | C19 | O2 | C3 | 101.2° | 171.9° |
| C19 | C18 | N7 | C17 | 178.4° | 167.1° |
| C18 | C19 | C20 | H12 | 180.0° | 33.7° |
| C18 | C19 | C20 | H13 | 60.0° | 153.6° |
| C18 | C19 | C20 | H14 | 60.0° | 86.3° |
| C19 | C18 | H15 | H16 | 120.8° | 121.6° |
| C19 | C18 | N7 | H20 | 1.7° | 12.9° |
| O2 | C19 | C18 | N7 | 9.7° | 3.7° |
| C19 | O2 | C3 | C2 | 175.4° | 137.0° |
| O2 | C19 | C20 | H12 | 59.0° | 151.9° |
| O2 | C19 | C20 | H13 | 61.1° | 88.1° |
| O2 | C19 | C20 | H14 | 179.0° | 32.0° |
| O2 | C19 | C18 | H15 | 129.4° | 122.9° |
| O2 | C19 | C18 | H16 | 110.1° | 115.5° |
| C18 | N7 | C17 | O1 | 0.1° | 4.2° |
| C18 | N7 | C17 | H20 | 180.0° | 180.0° |
| C18 | N7 | C17 | C16 | 179.9° | 175.7° |
| N7 | C18 | H15 | H16 | 120.8° | 121.6° |
| N7 | C18 | C19 | H17 | 111.2° | 115.8° |
| F1 | C6 | C1 | C2 | 179.5° | 179.6° |
| F1 | C6 | C1 | C7 | 0.2° | 0.1° |
| F1 | C6 | C5 | H2 | 0.1° | 0.1° |
| C6 | C1 | C2 | C3 | 0.9° | 0.4° |
| C6 | C1 | C2 | C7 | 179.7° | 179.7° |
| C6 | C1 | C2 | C8 | 179.1° | 178.3° |
| C6 | C1 | C7 | N1 | 26.5° | 50.6° |
| C1 | C6 | C5 | H2 | 180.0° | 179.6° |
| O1 | C17 | N7 | C16 | 179.8° | 179.9° |
| O1 | C17 | C16 | C15 | 5.6° | 2.8° |
| O1 | C17 | C16 | C14 | 174.4° | 178.1° |
| O1 | C17 | N7 | H20 | 179.9° | 175.7° |
| O2 | C3 | C2 | C1 | 179.6° | 179.9° |
| O2 | C3 | C2 | C8 | 1.3° | 1.2° |
| O2 | C3 | C4 | H1 | 0.0° | 0.3° |
| C3 | O2 | C19 | H17 | 18.7° | 52.2° |
| C3 | C2 | C1 | C8 | 178.2° | 178.7° |
| C3 | C2 | C1 | C7 | 179.4° | 179.8° |
| C3 | C2 | C8 | N2 | 124.3° | 103.1° |
| C2 | C3 | C4 | H1 | 179.5° | 179.5° |
| C3 | C2 | C8 | H3 | 3.3° | 136.4° |
| C3 | C2 | C8 | H4 | 114.7° | 17.4° |
| N7 | C17 | C16 | C15 | 174.2° | 177.1° |
| N7 | C17 | C16 | C14 | 5.8° | 2.0° |
| C17 | N7 | C18 | H15 | 58.6° | 73.7° |
| C17 | N7 | C18 | H16 | 61.9° | 48.0° |
| C17 | C16 | C15 | N6 | 0.0° | 5.1° |
| C17 | C16 | C15 | C14 | 180.0° | 179.2° |
| C17 | C16 | C15 | N5 | 180.0° | 174.9° |
| C17 | C16 | C14 | N4 | 0.0° | 6.8° |
| C17 | C16 | C14 | N3 | 179.9° | 171.5° |
| C16 | C17 | N7 | H20 | 0.1° | 4.4° |
| C2 | C1 | C7 | N1 | 153.2° | 129.1° |
| C1 | C2 | C8 | N2 | 57.5° | 78.2° |
| C1 | C2 | C8 | H3 | 178.5° | 42.3° |
| C1 | C2 | C8 | H4 | 63.5° | 161.3° |
| C7 | C1 | C2 | C8 | 1.2° | 1.4° |
| N6 | C15 | C16 | N5 | 179.9° | 180.0° |
| N6 | C15 | C16 | C14 | 179.9° | 175.7° |
| N6 | C15 | N5 | N3 | 180.0° | 179.2° |
| C15 | N6 | H18 | H19 | 120.0° | 180.0° |
| C2 | C8 | N2 | H3 | 121.0° | 120.5° |
| C2 | C8 | N2 | H4 | 121.0° | 120.5° |
| C2 | C8 | N2 | C9 | 63.2° | 120.7° |
| C2 | C8 | N2 | C10 | 119.3° | 59.3° |
| C2 | C8 | H3 | H4 | 116.9° | 119.1° |
| C15 | C16 | C14 | N4 | 180.0° | 174.0° |
| C15 | C16 | C14 | N3 | 0.1° | 7.8° |
| C16 | C15 | N5 | N3 | 0.1° | 0.8° |
| C16 | C15 | N6 | H18 | 179.9° | 180.0° |
| C16 | C15 | N6 | H19 | 60.1° | 0.0° |
| C14 | C16 | C15 | N5 | 0.0° | 4.3° |
| C16 | C14 | N4 | N3 | 179.9° | 178.0° |
| C16 | C14 | N4 | C9 | 179.7° | 173.8° |
| C16 | C14 | N3 | N5 | 0.1° | 8.2° |
| C16 | C14 | N3 | C13 | 179.9° | 172.1° |
| C15 | N5 | N3 | C14 | 0.1° | 5.8° |
| C15 | N5 | N3 | C13 | 179.9° | 174.6° |
| N5 | C15 | N6 | H18 | 0.0° | 0.0° |
| N5 | C15 | N6 | H19 | 120.0° | 180.0° |
| N4 | C14 | N3 | N5 | 180.0° | 173.3° |
| N4 | C14 | N3 | C13 | 0.0° | 6.3° |
| C14 | N4 | C9 | N2 | 179.5° | 179.8° |
| C14 | N4 | C9 | C12 | 0.6° | 0.8° |
| N3 | C14 | N4 | C9 | 0.2° | 4.2° |
| C14 | N3 | N5 | C13 | 179.9° | 179.6° |
| C14 | N3 | C13 | C12 | 0.1° | 3.3° |
| C14 | N3 | C13 | H11 | 180.0° | 176.6° |
| N4 | C9 | N2 | C8 | 6.8° | 15.5° |
| N4 | C9 | N2 | C12 | 179.0° | 179.0° |
| N4 | C9 | N2 | C10 | 170.8° | 164.4° |
| N4 | C9 | C12 | C13 | 0.6° | 3.7° |
| N4 | C9 | C12 | H10 | 179.4° | 176.4° |
| C8 | N2 | C9 | C10 | 177.5° | 180.0° |
| C8 | N2 | C9 | C12 | 174.3° | 165.5° |
| C8 | N2 | C10 | C11 | 43.8° | 84.9° |
| N2 | C8 | H3 | H4 | 116.9° | 119.1° |
| C8 | N2 | C10 | H5 | 76.2° | 35.1° |
| C8 | N2 | C10 | H6 | 163.9° | 155.1° |
| N5 | N3 | C13 | C12 | 179.9° | 176.2° |
| N5 | N3 | C13 | H11 | 0.1° | 3.9° |
| N3 | C13 | C12 | C9 | 0.4° | 1.5° |
| N3 | C13 | C12 | H11 | 180.0° | 179.9° |
| N3 | C13 | C12 | H10 | 179.6° | 178.5° |
| N2 | C9 | C12 | C13 | 179.6° | 177.4° |
| C9 | N2 | C10 | C11 | 133.7° | 95.1° |
| C9 | N2 | C8 | H3 | 57.8° | 118.8° |
| C9 | N2 | C8 | H4 | 175.8° | 0.2° |
| C9 | N2 | C10 | H5 | 106.2° | 144.9° |
| C9 | N2 | C10 | H6 | 13.7° | 24.9° |
| N2 | C9 | C12 | H10 | 0.4° | 2.6° |
| C12 | C9 | N2 | C10 | 8.2° | 14.5° |
| C9 | C12 | C13 | H10 | 180.0° | 180.0° |
| C9 | C12 | C13 | H11 | 179.6° | 178.6° |
| N2 | C10 | C11 | H5 | 120.0° | 120.0° |
| N2 | C10 | C11 | H6 | 120.0° | 120.0° |
| C10 | N2 | C8 | H3 | 119.7° | 61.2° |
| C10 | N2 | C8 | H4 | 1.7° | 179.8° |
| N2 | C10 | H5 | H6 | 119.8° | 120.0° |
| N2 | C10 | C11 | H7 | 180.0° | 180.0° |
| N2 | C10 | C11 | H8 | 60.0° | 60.0° |
| N2 | C10 | C11 | H9 | 60.0° | 60.0° |
| C11 | C10 | H5 | H6 | 119.8° | 120.0° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H9 | 120.0° | 119.9° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H5 | C10 | C11 | H7 | 60.0° | 60.1° |
| H5 | C10 | C11 | H8 | 180.0° | 59.9° |
| H5 | C10 | C11 | H9 | 60.1° | 180.0° |
| H6 | C10 | C11 | H7 | 59.9° | 60.0° |
| H6 | C10 | C11 | H8 | 60.1° | NaN° |
| H6 | C10 | C11 | H9 | 180.0° | 59.9° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H10 | C12 | C13 | H11 | 0.4° | 1.4° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H12 | C20 | C19 | H17 | 61.7° | 87.3° |
| H13 | C20 | C19 | H17 | 178.3° | 32.7° |
| H14 | C20 | C19 | H17 | 58.3° | 152.8° |
| H15 | C18 | C19 | H17 | 8.6° | 3.4° |
| H15 | C18 | N7 | H20 | 121.4° | 106.3° |
| H16 | C18 | C19 | H17 | 129.1° | 125.0° |
| H16 | C18 | N7 | H20 | 118.1° | 132.1° |
