UI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N5 | sing | 1.47Å | 1.45Å | |
| N5 | N6 | sing | 1.29Å | 1.33Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
| N6 | N7 | doub | 1.29Å | 1.38Å | Aromatic |
| N4 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| N7 | C10 | sing | 1.34Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | CL1 | sing | 1.80Å | 1.79Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C2 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | N2 | sing | 1.40Å | 1.41Å | |
| O3 | C14 | doub | 1.21Å | 1.23Å | |
| C14 | N1 | sing | 1.35Å | 1.34Å | |
| N2 | C1 | sing | 1.34Å | 1.40Å | |
| N2 | C16 | sing | 1.47Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C1 | O2 | sing | 1.34Å | 1.35Å | |
| C16 | C12 | sing | 1.54Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| O2 | C12 | sing | 1.46Å | 1.41Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N5 | N6 | 122.4° | 125.3° |
| C11 | N5 | N4 | 122.2° | 125.3° |
| N5 | C11 | H7 | 109.5° | 109.5° |
| N5 | C11 | H5 | 109.5° | 109.4° |
| N5 | C11 | H6 | 109.5° | 109.4° |
| N6 | N5 | N4 | 114.8° | 109.3° |
| N5 | N6 | N7 | 103.6° | 109.0° |
| N5 | N4 | C10 | 101.7° | 107.8° |
| N6 | N7 | C10 | 106.1° | 107.3° |
| N4 | C10 | N7 | 113.8° | 106.6° |
| N4 | C10 | C9 | 122.6° | 126.7° |
| N7 | C10 | C9 | 123.6° | 126.7° |
| C10 | C9 | C7 | 121.8° | 119.6° |
| C10 | C9 | N3 | 116.7° | 119.6° |
| C7 | C9 | N3 | 121.5° | 120.8° |
| C9 | C7 | C6 | 119.1° | 119.3° |
| C9 | C7 | H3 | 120.5° | 120.4° |
| C9 | N3 | C8 | 118.6° | 121.8° |
| C7 | C6 | C5 | 120.3° | 118.4° |
| C7 | C6 | H2 | 119.9° | 120.9° |
| C6 | C7 | H3 | 120.4° | 120.4° |
| N3 | C8 | C5 | 123.5° | 120.7° |
| N3 | C8 | H4 | 118.3° | 119.7° |
| C6 | C5 | C8 | 117.1° | 119.1° |
| C6 | C5 | C4 | 121.5° | 120.4° |
| C5 | C6 | H2 | 119.9° | 120.7° |
| C8 | C5 | C4 | 121.4° | 120.5° |
| C5 | C8 | H4 | 118.2° | 119.6° |
| C5 | C4 | C19 | 120.2° | 120.1° |
| C5 | C4 | C3 | 121.6° | 120.1° |
| C19 | C4 | C3 | 118.2° | 119.9° |
| C4 | C19 | C18 | 120.9° | 120.0° |
| C4 | C19 | H16 | 119.6° | 120.0° |
| C4 | C3 | F1 | 120.8° | 120.0° |
| C4 | C3 | C2 | 120.8° | 119.9° |
| C19 | C18 | C17 | 120.6° | 120.1° |
| C19 | C18 | H15 | 119.7° | 119.9° |
| C18 | C19 | H16 | 119.5° | 120.0° |
| F1 | C3 | C2 | 118.4° | 120.1° |
| C3 | C2 | C17 | 120.9° | 120.0° |
| C3 | C2 | H1 | 119.6° | 120.0° |
| C18 | C17 | C2 | 118.5° | 120.2° |
| C18 | C17 | N2 | 122.0° | 120.0° |
| C17 | C18 | H15 | 119.7° | 119.9° |
| CL1 | C15 | C14 | 113.1° | 109.5° |
| CL1 | C15 | H11 | 108.6° | 109.5° |
| CL1 | C15 | H12 | 108.5° | 109.5° |
| C15 | C14 | O3 | 120.4° | 120.0° |
| C15 | C14 | N1 | 116.9° | 120.0° |
| C14 | C15 | H11 | 108.6° | 109.4° |
| C14 | C15 | H12 | 108.6° | 109.5° |
| C2 | C17 | N2 | 119.5° | 119.9° |
| C17 | C2 | H1 | 119.6° | 120.0° |
| C17 | N2 | C1 | 125.6° | 125.5° |
| C17 | N2 | C16 | 124.8° | 125.6° |
| O3 | C14 | N1 | 122.7° | 120.0° |
| C14 | N1 | C13 | 125.7° | 120.0° |
| C14 | N1 | H17 | 117.1° | 120.0° |
| C1 | N2 | C16 | 108.3° | 108.9° |
| N2 | C1 | O1 | 130.9° | 123.1° |
| N2 | C1 | O2 | 107.6° | 113.9° |
| N2 | C16 | C12 | 104.9° | 103.8° |
| N2 | C16 | H14 | 110.6° | 110.5° |
| N2 | C16 | H13 | 110.6° | 110.6° |
| O1 | C1 | O2 | 121.5° | 123.0° |
| N1 | C13 | C12 | 115.5° | 109.4° |
| C13 | N1 | H17 | 117.2° | 119.9° |
| N1 | C13 | H10 | 108.0° | 109.5° |
| N1 | C13 | H9 | 108.0° | 109.5° |
| C1 | O2 | C12 | 114.0° | 109.5° |
| C16 | C12 | C13 | 116.5° | 110.8° |
| C16 | C12 | O2 | 101.9° | 104.0° |
| C16 | C12 | H8 | 109.2° | 110.3° |
| C12 | C16 | H14 | 110.6° | 110.3° |
| C12 | C16 | H13 | 110.6° | 110.8° |
| C13 | C12 | O2 | 109.7° | 110.5° |
| C12 | C13 | H10 | 108.0° | 109.5° |
| C12 | C13 | H9 | 108.0° | 109.5° |
| C13 | C12 | H8 | 108.7° | 110.5° |
| O2 | C12 | H8 | 110.6° | 110.6° |
| H10 | C13 | H9 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H7 | C11 | H5 | 109.5° | 109.5° |
| H7 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H14 | C16 | H13 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N5 | N6 | N4 | 171.2° | 179.6° |
| C11 | N5 | N6 | N7 | 174.1° | 180.0° |
| C11 | N5 | N4 | C10 | 174.0° | 179.7° |
| N5 | C11 | H7 | H5 | 120.0° | 120.0° |
| N5 | C11 | H7 | H6 | 120.0° | 120.0° |
| N5 | C11 | H5 | H6 | 120.0° | 119.9° |
| N6 | N5 | N4 | C10 | 2.8° | 0.0° |
| N5 | N6 | N7 | C10 | 1.7° | 0.5° |
| N6 | N5 | C11 | H7 | 0.0° | 90.0° |
| N6 | N5 | C11 | H5 | 120.0° | 150.0° |
| N6 | N5 | C11 | H6 | 120.0° | 30.1° |
| N4 | N5 | N6 | N7 | 2.9° | 0.3° |
| N5 | N4 | C10 | N7 | 1.5° | 0.3° |
| N5 | N4 | C10 | C9 | 178.8° | 179.9° |
| N4 | N5 | C11 | H7 | 170.6° | 89.6° |
| N4 | N5 | C11 | H5 | 50.5° | 30.4° |
| N4 | N5 | C11 | H6 | 69.4° | 150.3° |
| N6 | N7 | C10 | N4 | 0.1° | 0.5° |
| N6 | N7 | C10 | C9 | 179.5° | 179.9° |
| N4 | C10 | N7 | C9 | 179.6° | 179.7° |
| N4 | C10 | C9 | C7 | 0.1° | 180.0° |
| N4 | C10 | C9 | N3 | 179.8° | 0.1° |
| N7 | C10 | C9 | C7 | 179.7° | 0.4° |
| N7 | C10 | C9 | N3 | 0.2° | 179.6° |
| C10 | C9 | C7 | N3 | 179.9° | 180.0° |
| C10 | C9 | C7 | C6 | 179.7° | 180.0° |
| C10 | C9 | N3 | C8 | 179.6° | 180.0° |
| C10 | C9 | C7 | H3 | 0.3° | 0.0° |
| C9 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C9 | N3 | C8 | 0.3° | 0.0° |
| C9 | C7 | C6 | C5 | 0.2° | 0.0° |
| C9 | C7 | C6 | H2 | 179.8° | 180.0° |
| N3 | C9 | C7 | C6 | 0.2° | 0.0° |
| C9 | N3 | C8 | C5 | 0.2° | 0.1° |
| N3 | C9 | C7 | H3 | 179.8° | 180.0° |
| C9 | N3 | C8 | H4 | 179.8° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C8 | 0.6° | 0.1° |
| C7 | C6 | C5 | C4 | 179.2° | 180.0° |
| N3 | C8 | C5 | C6 | 0.6° | 0.1° |
| N3 | C8 | C5 | H4 | 180.0° | 179.9° |
| N3 | C8 | C5 | C4 | 179.2° | 180.0° |
| C6 | C5 | C8 | C4 | 179.8° | 179.9° |
| C6 | C5 | C4 | C19 | 135.9° | 130.0° |
| C6 | C5 | C4 | C3 | 44.4° | 49.8° |
| C5 | C6 | C7 | H3 | 179.8° | 180.0° |
| C6 | C5 | C8 | H4 | 179.4° | 180.0° |
| C8 | C5 | C4 | C19 | 44.3° | 49.9° |
| C8 | C5 | C4 | C3 | 135.4° | 130.3° |
| C8 | C5 | C6 | H2 | 179.4° | 180.0° |
| C5 | C4 | C19 | C3 | 179.7° | 179.8° |
| C5 | C4 | C19 | C18 | 179.4° | 179.8° |
| C5 | C4 | C3 | F1 | 1.3° | 0.3° |
| C5 | C4 | C3 | C2 | 179.8° | 179.8° |
| C4 | C5 | C6 | H2 | 0.8° | 0.0° |
| C4 | C5 | C8 | H4 | 0.8° | 0.1° |
| C5 | C4 | C19 | H16 | 0.6° | 0.2° |
| C4 | C19 | C18 | H16 | 180.0° | 180.0° |
| C19 | C4 | C3 | F1 | 178.4° | 179.9° |
| C19 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C19 | C18 | C17 | 0.2° | 0.0° |
| C4 | C19 | C18 | H15 | 179.8° | 180.0° |
| C3 | C4 | C19 | C18 | 0.3° | 0.0° |
| C4 | C3 | F1 | C2 | 178.9° | 179.9° |
| C4 | C3 | C2 | C17 | 1.5° | 0.0° |
| C4 | C3 | C2 | H1 | 178.5° | 179.9° |
| C3 | C4 | C19 | H16 | 179.7° | 180.0° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | C2 | 0.7° | 0.0° |
| C19 | C18 | C17 | N2 | 179.6° | 180.0° |
| F1 | C3 | C2 | C17 | 177.4° | 180.0° |
| F1 | C3 | C2 | H1 | 2.6° | 0.2° |
| C3 | C2 | C17 | C18 | 1.6° | 0.0° |
| C3 | C2 | C17 | H1 | 180.0° | 179.9° |
| C3 | C2 | C17 | N2 | 179.5° | 180.0° |
| C18 | C17 | C2 | N2 | 178.9° | 180.0° |
| C18 | C17 | N2 | C1 | 32.8° | 5.8° |
| C18 | C17 | N2 | C16 | 161.8° | 174.3° |
| C18 | C17 | C2 | H1 | 178.4° | 179.9° |
| C17 | C18 | C19 | H16 | 179.8° | 180.0° |
| CL1 | C15 | C14 | H11 | 120.6° | 119.9° |
| CL1 | C15 | C14 | H12 | 120.5° | 120.1° |
| CL1 | C15 | C14 | O3 | 127.2° | 0.0° |
| CL1 | C15 | C14 | N1 | 53.5° | 180.0° |
| CL1 | C15 | H11 | H12 | 118.3° | 120.0° |
| C15 | C14 | O3 | N1 | 179.3° | 180.0° |
| C15 | C14 | N1 | C13 | 178.6° | 180.0° |
| C15 | C14 | N1 | H17 | 1.4° | 0.3° |
| C14 | C15 | H11 | H12 | 118.3° | 120.0° |
| C2 | C17 | N2 | C1 | 148.3° | 174.2° |
| C2 | C17 | N2 | C16 | 17.1° | 5.7° |
| C2 | C17 | C18 | H15 | 179.2° | 179.9° |
| C17 | N2 | C1 | C16 | 167.4° | 179.9° |
| C17 | N2 | C1 | O1 | 7.6° | 0.2° |
| C17 | N2 | C1 | O2 | 173.6° | 180.0° |
| C17 | N2 | C16 | C12 | 177.3° | 179.8° |
| N2 | C17 | C2 | H1 | 0.5° | 0.1° |
| C17 | N2 | C16 | H14 | 58.0° | 61.5° |
| C17 | N2 | C16 | H13 | 63.4° | 61.4° |
| N2 | C17 | C18 | H15 | 0.4° | 0.1° |
| O3 | C14 | N1 | C13 | 0.7° | 0.0° |
| O3 | C14 | N1 | H17 | 179.2° | 179.7° |
| O3 | C14 | C15 | H11 | 6.6° | 120.0° |
| O3 | C14 | C15 | H12 | 112.3° | 120.0° |
| C14 | N1 | C13 | H17 | 180.0° | 179.7° |
| C14 | N1 | C13 | C12 | 91.6° | 179.7° |
| C14 | N1 | C13 | H10 | 147.5° | 59.7° |
| C14 | N1 | C13 | H9 | 29.3° | 60.3° |
| N1 | C14 | C15 | H11 | 174.0° | 60.0° |
| N1 | C14 | C15 | H12 | 67.1° | 60.0° |
| N2 | C1 | O1 | O2 | 178.7° | 179.8° |
| C1 | N2 | C16 | C12 | 15.2° | 0.3° |
| N2 | C1 | O2 | C12 | 6.4° | 0.2° |
| C1 | N2 | C16 | H14 | 134.5° | 118.6° |
| C1 | N2 | C16 | H13 | 104.1° | 118.5° |
| C16 | N2 | C1 | O1 | 175.0° | 179.7° |
| C16 | N2 | C1 | O2 | 6.2° | 0.1° |
| N2 | C16 | C12 | H14 | 119.3° | 118.4° |
| N2 | C16 | C12 | H13 | 119.3° | 118.7° |
| N2 | C16 | C12 | C13 | 101.7° | 118.4° |
| N2 | C16 | C12 | O2 | 17.7° | 0.4° |
| N2 | C16 | C12 | H8 | 134.8° | 119.0° |
| N2 | C16 | H14 | H13 | 122.1° | 122.8° |
| O1 | C1 | O2 | C12 | 172.6° | 180.0° |
| N1 | C13 | C12 | C16 | 61.7° | 176.2° |
| N1 | C13 | C12 | H10 | 120.9° | 120.0° |
| N1 | C13 | C12 | H9 | 120.9° | 120.0° |
| N1 | C13 | C12 | O2 | 53.4° | 61.5° |
| N1 | C13 | H10 | H9 | 117.2° | 120.0° |
| N1 | C13 | C12 | H8 | 174.5° | 61.2° |
| C1 | O2 | C12 | C16 | 15.3° | 0.4° |
| C1 | O2 | C12 | C13 | 108.8° | 118.6° |
| C1 | O2 | C12 | H8 | 131.3° | 118.7° |
| C16 | C12 | C13 | O2 | 115.1° | 114.8° |
| C16 | C12 | C13 | H8 | 123.8° | 122.5° |
| C16 | C12 | O2 | H8 | 116.0° | 118.3° |
| C16 | C12 | C13 | H10 | 177.4° | 63.7° |
| C16 | C12 | C13 | H9 | 59.2° | 56.3° |
| C12 | C16 | H14 | H13 | 122.1° | 123.0° |
| C13 | C12 | O2 | H8 | 119.9° | 122.6° |
| C12 | C13 | N1 | H17 | 88.4° | 0.0° |
| C12 | C13 | H10 | H9 | 117.3° | 120.0° |
| C13 | C12 | C16 | H14 | 17.6° | 0.0° |
| C13 | C12 | C16 | H13 | 139.1° | 122.9° |
| O2 | C12 | C13 | H10 | 67.5° | 178.5° |
| O2 | C12 | C13 | H9 | 174.3° | 58.5° |
| O2 | C12 | C16 | H14 | 137.0° | 118.8° |
| O2 | C12 | C16 | H13 | 101.5° | 118.3° |
| H17 | N1 | C13 | H10 | 32.5° | 120.0° |
| H17 | N1 | C13 | H9 | 150.7° | 120.0° |
| H2 | C6 | C7 | H3 | 0.2° | 0.0° |
| H10 | C13 | C12 | H8 | 53.6° | 58.8° |
| H9 | C13 | C12 | H8 | 64.6° | 178.8° |
| H7 | C11 | H5 | H6 | 120.0° | 120.1° |
| H8 | C12 | C16 | H14 | 105.9° | 122.6° |
| H8 | C12 | C16 | H13 | 15.5° | 0.3° |
| H15 | C18 | C19 | H16 | 0.2° | 0.1° |
