09I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C5 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.41Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.35Å | 1.31Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| O1 | C8 | sing | 1.35Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.48Å | 1.47Å | |
| C19 | N3 | sing | 1.48Å | 1.47Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C9 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| N7 | C20 | doub | 1.30Å | 1.33Å | |
| N3 | C12 | sing | 1.38Å | 1.43Å | |
| N3 | C14 | sing | 1.44Å | 1.47Å | |
| N1 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.54Å | |
| C12 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| N5 | C20 | sing | 1.38Å | 1.33Å | |
| N5 | C13 | sing | 1.35Å | 1.35Å | |
| C20 | N6 | sing | 1.37Å | 1.33Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C10 | C13 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | O2 | doub | 1.22Å | 1.22Å | |
| C11 | N4 | sing | 1.38Å | 1.35Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C5 | C4 | 120.8° | 120.2° |
| F1 | C5 | C6 | 119.7° | 120.2° |
| C5 | C4 | C3 | 120.6° | 120.2° |
| C4 | C5 | C6 | 119.5° | 119.6° |
| C5 | C4 | H8 | 119.7° | 119.9° |
| C4 | C3 | C2 | 120.1° | 120.8° |
| C4 | C3 | H1 | 119.9° | 119.6° |
| C3 | C4 | H8 | 119.7° | 119.9° |
| C5 | C6 | C1 | 118.5° | 120.1° |
| C5 | C6 | C7 | 135.5° | 134.2° |
| C3 | C2 | C1 | 117.6° | 120.0° |
| C2 | C3 | H1 | 120.0° | 119.6° |
| C3 | C2 | H12 | 121.2° | 120.0° |
| C1 | C6 | C7 | 106.0° | 105.7° |
| C6 | C1 | C2 | 123.7° | 119.3° |
| C6 | C1 | O1 | 109.6° | 107.5° |
| C6 | C7 | C8 | 106.8° | 106.1° |
| C6 | C7 | H9 | 126.6° | 127.0° |
| C2 | C1 | O1 | 126.8° | 133.2° |
| C1 | C2 | H12 | 121.2° | 120.0° |
| C1 | O1 | C8 | 111.6° | 110.9° |
| C7 | C8 | O1 | 106.1° | 109.8° |
| C7 | C8 | C9 | 133.2° | 125.1° |
| C8 | C7 | H9 | 126.6° | 127.0° |
| O1 | C8 | C9 | 120.6° | 125.1° |
| C19 | C18 | C17 | 110.6° | 112.9° |
| C18 | C19 | N3 | 107.5° | 113.3° |
| C18 | C19 | H6 | 110.0° | 108.7° |
| C18 | C19 | H7 | 110.0° | 108.6° |
| C19 | C18 | H10 | 109.2° | 108.8° |
| C19 | C18 | H11 | 109.2° | 108.8° |
| C18 | C17 | C16 | 111.3° | 108.9° |
| C18 | C17 | H2 | 109.0° | 109.6° |
| C18 | C17 | H3 | 109.0° | 109.7° |
| C17 | C18 | H10 | 109.2° | 108.8° |
| C17 | C18 | H11 | 109.2° | 108.8° |
| C8 | C9 | N1 | 111.8° | 120.0° |
| C8 | C9 | C12 | 126.7° | 120.1° |
| C19 | N3 | C12 | 126.2° | 110.9° |
| C19 | N3 | C14 | 113.9° | 113.7° |
| N3 | C19 | H6 | 109.9° | 108.7° |
| N3 | C19 | H7 | 109.9° | 108.7° |
| C17 | C16 | C15 | 116.7° | 111.7° |
| C16 | C17 | H2 | 109.0° | 109.5° |
| C16 | C17 | H3 | 109.0° | 109.6° |
| C17 | C16 | H13 | 107.6° | 109.0° |
| C17 | C16 | H14 | 107.6° | 109.1° |
| N1 | C9 | C12 | 121.3° | 120.0° |
| C9 | N1 | C10 | 121.5° | 120.0° |
| C9 | C12 | N3 | 126.7° | 119.9° |
| C9 | C12 | N2 | 115.8° | 120.0° |
| N7 | C20 | N5 | 118.3° | 120.0° |
| N7 | C20 | N6 | 120.7° | 119.9° |
| C20 | N7 | H20 | 112.0° | 120.0° |
| C12 | N3 | C14 | 119.8° | 111.0° |
| N3 | C12 | N2 | 117.5° | 120.1° |
| N3 | C14 | C15 | 109.4° | 108.3° |
| N3 | C14 | H4 | 109.5° | 109.7° |
| N3 | C14 | H5 | 109.5° | 109.7° |
| N1 | C10 | C13 | 116.8° | 120.0° |
| N1 | C10 | C11 | 119.1° | 120.0° |
| C16 | C15 | C14 | 118.1° | 112.7° |
| C15 | C16 | H13 | 107.7° | 109.0° |
| C15 | C16 | H14 | 107.6° | 109.0° |
| C16 | C15 | H15 | 107.3° | 108.8° |
| C16 | C15 | H16 | 107.3° | 108.9° |
| C12 | N2 | C11 | 123.2° | 120.1° |
| C20 | N5 | C13 | 126.8° | 120.0° |
| N5 | C20 | N6 | 121.0° | 120.0° |
| C20 | N5 | H19 | 116.6° | 119.9° |
| N5 | C13 | C10 | 115.3° | 120.0° |
| N5 | C13 | O2 | 124.4° | 120.0° |
| C13 | N5 | H19 | 116.6° | 120.0° |
| C20 | N6 | H21 | 120.0° | 120.0° |
| C20 | N6 | H22 | 120.0° | 120.1° |
| C15 | C14 | H4 | 109.5° | 109.7° |
| C15 | C14 | H5 | 109.5° | 109.7° |
| C14 | C15 | H15 | 107.3° | 108.8° |
| C14 | C15 | H16 | 107.3° | 108.9° |
| C13 | C10 | C11 | 124.0° | 120.0° |
| C10 | C13 | O2 | 120.1° | 120.0° |
| C10 | C11 | N2 | 119.1° | 120.0° |
| C10 | C11 | N4 | 120.8° | 120.0° |
| N2 | C11 | N4 | 120.1° | 120.0° |
| C11 | N4 | H17 | 109.5° | 120.0° |
| C11 | N4 | H18 | 109.4° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.7° |
| H6 | C19 | H7 | 109.5° | 108.7° |
| H10 | C18 | H11 | 109.5° | 108.7° |
| H13 | C16 | H14 | 109.5° | 109.0° |
| H15 | C15 | H16 | 109.5° | 108.7° |
| H17 | N4 | H18 | 109.5° | 120.0° |
| H21 | N6 | H22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C5 | C4 | C6 | 179.9° | 179.7° |
| F1 | C5 | C4 | C3 | 179.5° | 179.7° |
| F1 | C5 | C6 | C1 | 179.9° | 179.7° |
| F1 | C5 | C6 | C7 | 0.0° | 0.3° |
| F1 | C5 | C4 | H8 | 0.5° | 0.3° |
| C5 | C4 | C3 | H8 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H1 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H12 | 179.8° | 180.0° |
| C5 | C6 | C1 | C7 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C5 | C6 | C1 | O1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 178.9° | 180.0° |
| C6 | C5 | C4 | H8 | 179.3° | 180.0° |
| C5 | C6 | C7 | H9 | 1.1° | 0.1° |
| C3 | C2 | C1 | C6 | 0.6° | 0.1° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H8 | 179.6° | 180.0° |
| C6 | C1 | C2 | O1 | 179.5° | 179.9° |
| C1 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C1 | O1 | C8 | 1.1° | 0.0° |
| C1 | C6 | C7 | H9 | 179.1° | 179.9° |
| C6 | C1 | C2 | H12 | 179.4° | 179.9° |
| C7 | C6 | C1 | C2 | 179.5° | 180.0° |
| C7 | C6 | C1 | O1 | 0.1° | 0.0° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | O1 | 1.6° | 0.0° |
| C6 | C7 | C8 | C9 | 177.4° | 180.0° |
| C2 | C1 | O1 | C8 | 178.5° | 180.0° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C1 | O1 | C8 | C7 | 1.7° | 0.0° |
| C1 | O1 | C8 | C9 | 178.2° | 180.0° |
| O1 | C1 | C2 | H12 | 0.1° | 0.0° |
| C7 | C8 | O1 | C9 | 176.5° | 180.0° |
| C7 | C8 | C9 | N1 | 68.2° | 40.1° |
| C7 | C8 | C9 | C12 | 117.5° | 140.1° |
| O1 | C8 | C9 | N1 | 107.1° | 139.9° |
| O1 | C8 | C9 | C12 | 67.2° | 39.8° |
| O1 | C8 | C7 | H9 | 178.4° | 179.9° |
| C19 | C18 | C17 | H10 | 120.2° | 120.9° |
| C19 | C18 | C17 | H11 | 120.1° | 120.9° |
| C18 | C19 | N3 | H6 | 119.7° | 121.0° |
| C18 | C19 | N3 | H7 | 119.7° | 120.8° |
| C19 | C18 | C17 | C16 | 85.1° | 91.8° |
| C18 | C19 | N3 | C12 | 92.9° | 167.8° |
| C18 | C19 | N3 | C14 | 84.2° | 41.9° |
| C19 | C18 | C17 | H2 | 154.7° | 148.4° |
| C19 | C18 | C17 | H3 | 35.2° | 28.1° |
| C18 | C19 | H6 | H7 | 120.9° | 118.0° |
| C19 | C18 | H10 | H11 | 119.5° | 118.3° |
| C17 | C18 | C19 | N3 | 70.1° | 42.2° |
| C18 | C17 | C16 | H2 | 120.3° | 119.8° |
| C18 | C17 | C16 | H3 | 120.3° | 120.0° |
| C18 | C17 | C16 | C15 | 76.6° | 77.2° |
| C18 | C17 | H2 | H3 | 119.1° | 120.4° |
| C17 | C18 | C19 | H6 | 49.5° | 78.8° |
| C17 | C18 | C19 | H7 | 170.2° | 163.2° |
| C17 | C18 | H10 | H11 | 119.5° | 118.3° |
| C18 | C17 | C16 | H13 | 44.4° | 43.2° |
| C18 | C17 | C16 | H14 | 162.3° | 162.1° |
| C8 | C9 | N1 | C12 | 174.7° | 179.7° |
| C8 | C9 | C12 | N3 | 6.6° | 0.0° |
| C8 | C9 | N1 | C10 | 175.9° | 179.8° |
| C8 | C9 | C12 | N2 | 176.0° | 179.9° |
| C9 | C8 | C7 | H9 | 2.6° | 0.0° |
| C19 | N3 | C12 | C9 | 12.8° | 114.8° |
| C19 | N3 | C12 | C14 | 176.9° | 127.4° |
| C19 | N3 | C12 | N2 | 164.5° | 65.3° |
| C19 | N3 | C14 | C15 | 95.2° | 95.4° |
| C19 | N3 | C14 | H4 | 24.8° | 144.8° |
| C19 | N3 | C14 | H5 | 144.9° | 24.3° |
| N3 | C19 | H6 | H7 | 120.9° | 118.2° |
| N3 | C19 | C18 | H10 | 50.0° | 163.1° |
| N3 | C19 | C18 | H11 | 169.7° | 78.6° |
| C17 | C16 | C15 | H13 | 121.0° | 120.5° |
| C17 | C16 | C15 | H14 | 121.0° | 120.7° |
| C17 | C16 | C15 | C14 | 17.4° | 61.5° |
| C16 | C17 | H2 | H3 | 119.2° | 120.2° |
| C16 | C17 | C18 | H10 | 35.1° | 147.3° |
| C16 | C17 | C18 | H11 | 154.8° | 29.1° |
| C17 | C16 | H13 | H14 | 116.7° | 119.0° |
| C17 | C16 | C15 | H15 | 138.7° | 59.3° |
| C17 | C16 | C15 | H16 | 103.8° | 177.7° |
| N1 | C9 | C12 | N3 | 179.5° | 179.7° |
| N1 | C9 | C12 | N2 | 2.2° | 0.2° |
| C9 | N1 | C10 | C13 | 177.9° | 179.8° |
| C9 | N1 | C10 | C11 | 0.6° | 0.5° |
| C9 | C12 | N3 | N2 | 177.3° | 179.9° |
| C9 | C12 | N3 | C14 | 170.2° | 117.8° |
| C12 | C9 | N1 | C10 | 1.2° | 0.5° |
| C9 | C12 | N2 | C11 | 1.5° | 0.1° |
| N7 | C20 | N5 | N6 | 179.5° | 179.9° |
| N7 | C20 | N5 | C13 | 178.3° | 0.1° |
| N7 | C20 | N5 | H19 | 1.7° | 180.0° |
| N7 | C20 | N6 | H21 | 179.5° | 180.0° |
| N7 | C20 | N6 | H22 | 0.6° | 0.1° |
| C12 | N3 | C14 | C15 | 82.1° | 138.7° |
| N3 | C12 | N2 | C11 | 179.1° | 180.0° |
| C12 | N3 | C14 | H4 | 157.8° | 19.0° |
| C12 | N3 | C14 | H5 | 37.8° | 101.6° |
| C12 | N3 | C19 | H6 | 147.4° | 71.2° |
| C12 | N3 | C19 | H7 | 26.8° | 47.0° |
| N3 | C14 | C15 | C16 | 52.2° | 81.4° |
| C14 | N3 | C12 | N2 | 12.4° | 62.1° |
| N3 | C14 | C15 | H4 | 120.0° | 119.7° |
| N3 | C14 | C15 | H5 | 120.0° | 119.7° |
| N3 | C14 | H4 | H5 | 120.0° | 120.6° |
| C14 | N3 | C19 | H6 | 35.5° | 162.9° |
| C14 | N3 | C19 | H7 | 156.1° | 78.9° |
| N3 | C14 | C15 | H15 | 69.0° | 39.4° |
| N3 | C14 | C15 | H16 | 173.5° | 157.8° |
| N1 | C10 | C13 | N5 | 14.2° | 5.9° |
| N1 | C10 | C13 | C11 | 177.2° | 179.7° |
| N1 | C10 | C11 | N2 | 1.2° | 0.2° |
| N1 | C10 | C13 | O2 | 170.8° | 174.1° |
| N1 | C10 | C11 | N4 | 179.1° | 179.7° |
| C16 | C15 | C14 | H15 | 121.2° | 120.8° |
| C16 | C15 | C14 | H16 | 121.3° | 120.9° |
| C15 | C16 | C17 | H2 | 163.1° | 163.0° |
| C15 | C16 | C17 | H3 | 43.6° | 42.8° |
| C16 | C15 | C14 | H4 | 67.8° | 158.9° |
| C16 | C15 | C14 | H5 | 172.2° | 38.4° |
| C15 | C16 | H13 | H14 | 116.8° | 118.9° |
| C16 | C15 | H15 | H16 | 116.1° | 118.4° |
| C12 | N2 | C11 | C10 | 0.1° | 0.0° |
| C12 | N2 | C11 | N4 | 179.8° | 180.0° |
| C20 | N5 | C13 | H19 | 180.0° | 179.9° |
| C20 | N5 | C13 | C10 | 166.6° | 180.0° |
| C20 | N5 | C13 | O2 | 18.6° | 0.1° |
| N5 | C20 | N7 | H20 | 179.5° | 179.9° |
| N5 | C20 | N6 | H21 | 0.0° | 0.1° |
| N5 | C20 | N6 | H22 | 180.0° | 180.0° |
| C13 | N5 | C20 | N6 | 1.2° | 180.0° |
| N5 | C13 | C10 | O2 | 175.1° | 180.0° |
| N5 | C13 | C10 | C11 | 163.1° | 174.3° |
| N6 | C20 | N5 | H19 | 178.8° | 0.1° |
| N6 | C20 | N7 | H20 | 0.0° | 0.0° |
| C20 | N6 | H21 | H22 | 179.9° | 179.9° |
| C15 | C14 | H4 | H5 | 120.1° | 120.6° |
| C14 | C15 | C16 | H13 | 103.6° | 59.1° |
| C14 | C15 | C16 | H14 | 138.5° | 177.9° |
| C14 | C15 | H15 | H16 | 116.1° | 118.4° |
| C13 | C10 | C11 | N2 | 178.4° | 180.0° |
| C13 | C10 | C11 | N4 | 1.9° | 0.1° |
| C10 | C13 | N5 | H19 | 13.4° | 0.1° |
| C10 | C11 | N2 | N4 | 179.7° | 179.9° |
| C11 | C10 | C13 | O2 | 12.0° | 5.7° |
| C10 | C11 | N4 | H17 | 179.7° | 174.5° |
| C10 | C11 | N4 | H18 | 59.7° | 5.3° |
| N2 | C11 | N4 | H17 | 0.0° | 5.5° |
| N2 | C11 | N4 | H18 | 120.0° | 174.6° |
| O2 | C13 | N5 | H19 | 161.4° | 179.9° |
| C11 | N4 | H17 | H18 | 120.0° | 179.9° |
| H1 | C3 | C4 | H8 | 0.4° | 0.0° |
| H1 | C3 | C2 | H12 | 0.2° | 0.0° |
| H2 | C17 | C18 | H10 | 85.2° | 27.6° |
| H2 | C17 | C18 | H11 | 34.5° | 90.7° |
| H2 | C17 | C16 | H13 | 75.9° | 76.6° |
| H2 | C17 | C16 | H14 | 42.1° | 42.3° |
| H3 | C17 | C18 | H10 | 155.4° | 92.8° |
| H3 | C17 | C18 | H11 | 84.9° | 149.0° |
| H3 | C17 | C16 | H13 | 164.7° | 163.2° |
| H3 | C17 | C16 | H14 | 77.4° | 77.9° |
| H4 | C14 | C15 | H15 | 171.0° | 80.3° |
| H4 | C14 | C15 | H16 | 53.5° | 38.1° |
| H5 | C14 | C15 | H15 | 51.0° | 159.2° |
| H5 | C14 | C15 | H16 | 66.6° | 82.5° |
| H6 | C19 | C18 | H10 | 169.7° | 42.1° |
| H6 | C19 | C18 | H11 | 70.6° | 160.4° |
| H7 | C19 | C18 | H10 | 69.7° | 76.0° |
| H7 | C19 | C18 | H11 | 50.0° | 42.3° |
| H13 | C16 | C15 | H15 | 17.7° | 179.9° |
| H13 | C16 | C15 | H16 | 135.2° | 61.8° |
| H14 | C16 | C15 | H15 | 100.3° | 61.3° |
| H14 | C16 | C15 | H16 | 17.2° | 57.0° |
