UWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C5 | sing | 1.49Å | 1.44Å | |
| C6 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N5 | sing | 1.34Å | 1.39Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| N5 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.44Å | |
| C11 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | N6 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | N7 | sing | 1.35Å | 1.39Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.38Å | Aromatic |
| N7 | C14 | sing | 1.47Å | 1.46Å | |
| F3 | C18 | sing | 1.40Å | 1.34Å | |
| F1 | C18 | sing | 1.40Å | 1.34Å | |
| C16 | C14 | sing | 1.54Å | 1.56Å | |
| C16 | N8 | sing | 1.48Å | 1.50Å | |
| C14 | C15 | sing | 1.54Å | 1.57Å | |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| N8 | C15 | sing | 1.48Å | 1.50Å | |
| N8 | C17 | sing | 1.47Å | 1.46Å | |
| C18 | C17 | sing | 1.53Å | 1.58Å | |
| C18 | F2 | sing | 1.40Å | 1.34Å | |
| N9 | C20 | trip | 1.14Å | 1.15Å | |
| C20 | C19 | sing | 1.47Å | 1.45Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 125.7° | 125.9° |
| C1 | N1 | N2 | 121.8° | 125.9° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| C2 | N1 | N2 | 112.5° | 108.2° |
| N1 | C2 | C3 | 105.7° | 107.6° |
| N1 | C2 | H4 | 127.2° | 126.2° |
| N1 | N2 | C4 | 105.4° | 108.6° |
| C2 | C3 | C4 | 106.1° | 107.6° |
| C2 | C3 | C5 | 128.3° | 126.2° |
| C3 | C2 | H4 | 127.2° | 126.3° |
| N2 | C4 | C3 | 110.4° | 108.0° |
| N2 | C4 | H5 | 124.8° | 126.0° |
| C4 | C3 | C5 | 125.6° | 126.2° |
| C3 | C4 | H5 | 124.8° | 126.0° |
| C3 | C5 | C6 | 121.6° | 119.0° |
| C3 | C5 | N5 | 114.3° | 119.0° |
| C5 | C6 | N3 | 117.0° | 120.5° |
| C6 | C5 | N5 | 124.1° | 121.9° |
| C5 | C6 | H6 | 121.5° | 119.7° |
| C6 | N3 | N4 | 126.6° | 133.6° |
| C6 | N3 | C7 | 121.1° | 118.9° |
| N3 | C6 | H6 | 121.5° | 119.8° |
| C5 | N5 | C10 | 118.0° | 120.9° |
| N3 | N4 | C9 | 104.7° | 108.9° |
| N4 | N3 | C7 | 112.2° | 107.4° |
| N4 | C9 | C8 | 111.7° | 108.9° |
| N4 | C9 | H8 | 124.2° | 125.5° |
| N3 | C7 | C10 | 117.1° | 118.8° |
| N3 | C7 | C8 | 105.7° | 107.1° |
| C9 | C8 | C7 | 105.7° | 107.6° |
| C8 | C9 | H8 | 124.1° | 125.5° |
| C9 | C8 | H7 | 127.2° | 126.2° |
| N5 | C10 | C7 | 122.5° | 119.0° |
| N5 | C10 | C11 | 116.6° | 120.5° |
| C10 | C7 | C8 | 137.2° | 134.1° |
| C7 | C10 | C11 | 120.9° | 120.5° |
| C7 | C8 | H7 | 127.2° | 126.2° |
| C10 | C11 | C12 | 124.6° | 126.3° |
| C10 | C11 | C13 | 128.9° | 126.3° |
| C12 | C11 | C13 | 106.4° | 107.4° |
| C11 | C12 | N6 | 110.3° | 108.1° |
| C11 | C12 | H9 | 124.8° | 125.9° |
| C11 | C13 | N7 | 105.5° | 107.6° |
| C11 | C13 | H10 | 127.2° | 126.2° |
| C12 | N6 | N7 | 105.3° | 108.6° |
| N6 | C12 | H9 | 124.8° | 125.9° |
| C13 | N7 | N6 | 112.5° | 108.3° |
| C13 | N7 | C14 | 128.4° | 125.8° |
| N7 | C13 | H10 | 127.3° | 126.2° |
| N6 | N7 | C14 | 119.1° | 125.9° |
| N7 | C14 | C16 | 115.1° | 113.7° |
| N7 | C14 | C15 | 112.7° | 113.7° |
| N7 | C14 | C19 | 110.1° | 113.0° |
| F3 | C18 | F1 | 105.4° | 109.5° |
| F3 | C18 | C17 | 113.2° | 109.4° |
| F3 | C18 | F2 | 105.3° | 109.5° |
| F1 | C18 | C17 | 114.9° | 109.5° |
| F1 | C18 | F2 | 105.3° | 109.5° |
| C14 | C16 | N8 | 89.0° | 86.2° |
| C16 | C14 | C15 | 88.4° | 86.3° |
| C16 | C14 | C19 | 114.4° | 113.7° |
| C14 | C16 | H14 | 114.3° | 113.7° |
| C14 | C16 | H13 | 114.3° | 113.8° |
| C16 | N8 | C15 | 92.8° | 90.8° |
| C16 | N8 | C17 | 119.2° | 111.0° |
| N8 | C16 | H14 | 114.3° | 113.8° |
| N8 | C16 | H13 | 114.3° | 113.8° |
| C15 | C14 | C19 | 114.8° | 113.8° |
| C14 | C15 | N8 | 88.8° | 86.2° |
| C14 | C15 | H12 | 114.4° | 113.7° |
| C14 | C15 | H11 | 114.4° | 113.8° |
| C14 | C19 | C20 | 109.1° | 109.5° |
| C14 | C19 | H18 | 109.5° | 109.5° |
| C14 | C19 | H17 | 109.5° | 109.5° |
| C15 | N8 | C17 | 117.1° | 111.0° |
| N8 | C15 | H12 | 114.4° | 113.8° |
| N8 | C15 | H11 | 114.4° | 113.8° |
| N8 | C17 | C18 | 104.5° | 109.5° |
| N8 | C17 | H16 | 110.7° | 109.5° |
| N8 | C17 | H15 | 110.7° | 109.5° |
| C17 | C18 | F2 | 111.9° | 109.4° |
| C18 | C17 | H16 | 110.7° | 109.4° |
| C18 | C17 | H15 | 110.7° | 109.5° |
| N9 | C20 | C19 | 179.1° | 180.0° |
| C20 | C19 | H18 | 109.6° | 109.5° |
| C20 | C19 | H17 | 109.6° | 109.5° |
| H14 | C16 | H13 | 109.5° | 113.0° |
| H18 | C19 | H17 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H12 | C15 | H11 | 109.4° | 113.0° |
| H16 | C17 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | N2 | 178.1° | 180.0° |
| C1 | N1 | C2 | C3 | 177.7° | 179.7° |
| C1 | N1 | N2 | C4 | 177.9° | 180.0° |
| N1 | C1 | H3 | H1 | 120.0° | 119.9° |
| N1 | C1 | H3 | H2 | 120.0° | 120.1° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 2.3° | 0.1° |
| N1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C2 | N1 | N2 | C4 | 0.2° | 0.0° |
| N1 | C2 | C3 | C4 | 0.3° | 0.4° |
| N1 | C2 | C3 | C5 | 177.6° | 180.0° |
| C2 | N1 | C1 | H3 | 177.9° | 90.1° |
| C2 | N1 | C1 | H1 | 62.1° | 150.0° |
| C2 | N1 | C1 | H2 | 57.9° | 30.0° |
| N2 | N1 | C2 | C3 | 0.4° | 0.2° |
| N1 | N2 | C4 | C3 | 0.0° | 0.2° |
| N1 | N2 | C4 | H5 | 180.0° | 180.0° |
| N2 | N1 | C1 | H3 | 0.0° | 90.0° |
| N2 | N1 | C1 | H1 | 120.0° | 30.0° |
| N2 | N1 | C1 | H2 | 120.0° | 149.9° |
| N2 | N1 | C2 | H4 | 179.7° | 180.0° |
| C2 | C3 | C4 | N2 | 0.2° | 0.3° |
| C2 | C3 | C4 | C5 | 178.0° | 179.7° |
| C2 | C3 | C5 | C6 | 14.4° | 180.0° |
| C2 | C3 | C5 | N5 | 165.1° | 0.0° |
| C2 | C3 | C4 | H5 | 179.8° | 179.9° |
| N2 | C4 | C3 | H5 | 180.0° | 179.8° |
| N2 | C4 | C3 | C5 | 177.8° | 180.0° |
| C4 | C3 | C5 | C6 | 168.0° | 0.4° |
| C4 | C3 | C5 | N5 | 12.4° | 179.6° |
| C4 | C3 | C2 | H4 | 179.7° | 179.9° |
| C3 | C5 | C6 | N5 | 179.5° | 180.0° |
| C3 | C5 | C6 | N3 | 178.5° | 179.9° |
| C3 | C5 | N5 | C10 | 178.2° | 180.0° |
| C5 | C3 | C4 | H5 | 2.2° | 0.2° |
| C3 | C5 | C6 | H6 | 1.5° | 0.0° |
| C5 | C3 | C2 | H4 | 2.4° | 0.2° |
| C5 | C6 | N3 | H6 | 180.0° | 180.0° |
| C5 | C6 | N3 | N4 | 179.0° | 179.7° |
| C5 | C6 | N3 | C7 | 1.6° | 0.1° |
| C6 | C5 | N5 | C10 | 2.2° | 0.0° |
| N3 | C6 | C5 | N5 | 2.0° | 0.0° |
| C6 | N3 | N4 | C7 | 177.5° | 179.8° |
| C6 | N3 | N4 | C9 | 175.9° | 179.8° |
| C6 | N3 | C7 | C10 | 4.7° | 0.1° |
| C6 | N3 | C7 | C8 | 175.9° | 180.0° |
| C5 | N5 | C10 | C7 | 1.2° | 0.0° |
| C5 | N5 | C10 | C11 | 176.9° | 179.9° |
| N5 | C5 | C6 | H6 | 178.0° | 180.0° |
| N3 | N4 | C9 | C8 | 0.8° | 0.4° |
| N4 | N3 | C7 | C10 | 177.6° | 179.7° |
| N4 | N3 | C7 | C8 | 1.8° | 0.2° |
| N4 | N3 | C6 | H6 | 1.1° | 0.2° |
| N3 | N4 | C9 | H8 | 179.2° | 179.9° |
| C9 | N4 | N3 | C7 | 1.6° | 0.3° |
| N4 | C9 | C8 | H8 | 180.0° | 179.7° |
| N4 | C9 | C8 | C7 | 0.2° | 0.3° |
| N4 | C9 | C8 | H7 | 179.8° | 179.7° |
| N3 | C7 | C8 | C9 | 1.2° | 0.1° |
| N3 | C7 | C10 | N5 | 4.5° | 0.1° |
| N3 | C7 | C10 | C8 | 179.2° | 179.9° |
| N3 | C7 | C10 | C11 | 173.5° | 180.0° |
| C7 | N3 | C6 | H6 | 178.4° | 179.9° |
| N3 | C7 | C8 | H7 | 178.8° | 179.9° |
| C9 | C8 | C7 | C10 | 178.1° | 179.9° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| N5 | C10 | C7 | C11 | 178.1° | 179.9° |
| N5 | C10 | C7 | C8 | 176.3° | 179.9° |
| N5 | C10 | C11 | C12 | 4.4° | 171.2° |
| N5 | C10 | C11 | C13 | 172.0° | 8.9° |
| C7 | C10 | C11 | C12 | 177.4° | 8.7° |
| C7 | C10 | C11 | C13 | 6.2° | 171.1° |
| C10 | C7 | C8 | H7 | 1.9° | 0.0° |
| C8 | C7 | C10 | C11 | 5.7° | 0.1° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 177.1° | 179.9° |
| C10 | C11 | C12 | N6 | 176.7° | 179.9° |
| C10 | C11 | C13 | N7 | 176.7° | 180.0° |
| C10 | C11 | C13 | H10 | 3.3° | 0.1° |
| C10 | C11 | C12 | H9 | 3.4° | 0.2° |
| C11 | C12 | N6 | H9 | 180.0° | 179.9° |
| C12 | C11 | C13 | N7 | 0.2° | 0.1° |
| C11 | C12 | N6 | N7 | 0.4° | 0.0° |
| C12 | C11 | C13 | H10 | 179.8° | 179.8° |
| C13 | C11 | C12 | N6 | 0.4° | 0.1° |
| C11 | C13 | N7 | H10 | 180.0° | 179.9° |
| C11 | C13 | N7 | N6 | 0.1° | 0.1° |
| C11 | C13 | N7 | C14 | 176.2° | 179.7° |
| C13 | C11 | C12 | H9 | 179.6° | 180.0° |
| C12 | N6 | N7 | C13 | 0.3° | 0.0° |
| C12 | N6 | N7 | C14 | 176.8° | 179.7° |
| C13 | N7 | N6 | C14 | 176.5° | 179.6° |
| C13 | N7 | C14 | C16 | 39.4° | 74.3° |
| C13 | N7 | C14 | C15 | 138.7° | 171.0° |
| C13 | N7 | C14 | C19 | 91.7° | 57.3° |
| N6 | N7 | C14 | C16 | 144.7° | 106.1° |
| N6 | N7 | C14 | C15 | 45.4° | 9.4° |
| N6 | N7 | C14 | C19 | 84.2° | 122.3° |
| N6 | N7 | C13 | H10 | 180.0° | 179.8° |
| N7 | N6 | C12 | H9 | 179.6° | 179.9° |
| N7 | C14 | C16 | C15 | 114.4° | 114.3° |
| N7 | C14 | C16 | C19 | 129.0° | 131.2° |
| N7 | C14 | C16 | N8 | 106.8° | 90.6° |
| N7 | C14 | C15 | C19 | 127.1° | 131.3° |
| N7 | C14 | C15 | N8 | 109.1° | 90.6° |
| N7 | C14 | C19 | C20 | 69.1° | 53.7° |
| C14 | N7 | C13 | H10 | 3.9° | 0.2° |
| N7 | C14 | C16 | H14 | 136.9° | 155.1° |
| N7 | C14 | C16 | H13 | 9.6° | 23.7° |
| N7 | C14 | C19 | H18 | 170.9° | 173.7° |
| N7 | C14 | C19 | H17 | 50.8° | 66.3° |
| N7 | C14 | C15 | H12 | 7.3° | 23.7° |
| N7 | C14 | C15 | H11 | 134.6° | 155.0° |
| F3 | C18 | F1 | C17 | 125.4° | 120.0° |
| F3 | C18 | F1 | F2 | 111.1° | 120.0° |
| F3 | C18 | C17 | N8 | 71.8° | 180.0° |
| F3 | C18 | C17 | F2 | 118.8° | 120.0° |
| F3 | C18 | C17 | H16 | 169.0° | 60.0° |
| F3 | C18 | C17 | H15 | 47.4° | 59.9° |
| F1 | C18 | C17 | N8 | 49.3° | 60.0° |
| F1 | C18 | C17 | F2 | 120.0° | 120.0° |
| F1 | C18 | C17 | H16 | 69.9° | 60.0° |
| F1 | C18 | C17 | H15 | 168.6° | 180.0° |
| C14 | C16 | N8 | H14 | 116.4° | 114.3° |
| C14 | C16 | N8 | H13 | 116.4° | 114.3° |
| C16 | C14 | C15 | C19 | 116.2° | 114.4° |
| C14 | C16 | N8 | C15 | 7.9° | 24.7° |
| C14 | C16 | N8 | C17 | 131.3° | 137.6° |
| C16 | C14 | C19 | C20 | 62.3° | 174.7° |
| C14 | C16 | H14 | H13 | 129.7° | 131.7° |
| C16 | C14 | C19 | H18 | 57.6° | 54.8° |
| C16 | C14 | C19 | H17 | 177.7° | 65.3° |
| C16 | C14 | C15 | H12 | 123.9° | 138.0° |
| C16 | C14 | C15 | H11 | 108.7° | 90.7° |
| N8 | C16 | C14 | C19 | 124.3° | 138.2° |
| C16 | N8 | C15 | C17 | 125.0° | 112.9° |
| C16 | N8 | C17 | C18 | 137.8° | 170.0° |
| N8 | C16 | H14 | H13 | 129.7° | 131.7° |
| C16 | N8 | C15 | H12 | 124.2° | 139.0° |
| C16 | N8 | C15 | H11 | 108.5° | 89.6° |
| C16 | N8 | C17 | H16 | 103.0° | 50.1° |
| C16 | N8 | C17 | H15 | 18.6° | 70.0° |
| C14 | C15 | N8 | H12 | 116.3° | 114.3° |
| C14 | C15 | N8 | H11 | 116.3° | 114.3° |
| C14 | C15 | N8 | C17 | 132.9° | 137.6° |
| C15 | C14 | C19 | C20 | 162.5° | 78.0° |
| C15 | C14 | C16 | H14 | 108.8° | 90.6° |
| C15 | C14 | C16 | H13 | 124.0° | 138.0° |
| C15 | C14 | C19 | H18 | 42.5° | 42.0° |
| C15 | C14 | C19 | H17 | 77.6° | 162.0° |
| C14 | C15 | H12 | H11 | 129.8° | 131.7° |
| C19 | C14 | C15 | N8 | 123.8° | 138.1° |
| C14 | C19 | C20 | N9 | 59.8° | 7.6° |
| C14 | C19 | C20 | H18 | 119.9° | 120.0° |
| C14 | C19 | C20 | H17 | 119.9° | 120.0° |
| C19 | C14 | C16 | H14 | 7.9° | 23.9° |
| C19 | C14 | C16 | H13 | 119.4° | 107.5° |
| C14 | C19 | H18 | H17 | 120.1° | 120.0° |
| C19 | C14 | C15 | H12 | 119.8° | 107.6° |
| C19 | C14 | C15 | H11 | 7.5° | 23.7° |
| C15 | N8 | C17 | C18 | 111.8° | 90.7° |
| C15 | N8 | C16 | H14 | 108.4° | 89.6° |
| C15 | N8 | C16 | H13 | 124.3° | 139.0° |
| N8 | C15 | H12 | H11 | 129.8° | 131.8° |
| C15 | N8 | C17 | H16 | 7.4° | 149.4° |
| C15 | N8 | C17 | H15 | 129.0° | 29.3° |
| N8 | C17 | C18 | H16 | 119.2° | 120.0° |
| N8 | C17 | C18 | H15 | 119.2° | 120.1° |
| N8 | C17 | C18 | F2 | 169.3° | 60.0° |
| C17 | N8 | C16 | H14 | 14.9° | 23.2° |
| C17 | N8 | C16 | H13 | 112.4° | 108.1° |
| C17 | N8 | C15 | H12 | 110.8° | 108.1° |
| C17 | N8 | C15 | H11 | 16.5° | 23.3° |
| N8 | C17 | H16 | H15 | 122.3° | 120.1° |
| C18 | C17 | H16 | H15 | 122.3° | 119.9° |
| F2 | C18 | C17 | H16 | 50.1° | 180.0° |
| F2 | C18 | C17 | H15 | 71.5° | 60.0° |
| N9 | C20 | C19 | H18 | 60.1° | 112.4° |
| N9 | C20 | C19 | H17 | 179.7° | 127.6° |
| C20 | C19 | H18 | H17 | 120.2° | 120.0° |
| H8 | C9 | C8 | H7 | 0.2° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.1° |
