Y3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C18 | sing | 1.47Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.57Å | |
| C18 | C2 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C2 | N5 | sing | 1.47Å | 1.47Å | |
| C16 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| N5 | C15 | sing | 1.47Å | 1.47Å | |
| N5 | C14 | sing | 1.38Å | 1.42Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C9 | sing | 1.47Å | 1.46Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| N4 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N1 | trip | 1.14Å | 1.14Å | |
| C12 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.70Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 1.01Å | 1.00Å | |
| N6 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C18 | C17 | 109.1° | 109.5° |
| N6 | C18 | C2 | 109.9° | 109.5° |
| N6 | C18 | H13 | 109.7° | 109.6° |
| C18 | N6 | H18 | 109.5° | 111.0° |
| C18 | N6 | H19 | 109.5° | 111.0° |
| C17 | C18 | C2 | 110.0° | 109.3° |
| C18 | C17 | C16 | 112.3° | 109.2° |
| C18 | C17 | H6 | 108.8° | 109.5° |
| C18 | C17 | H7 | 108.8° | 109.5° |
| C17 | C18 | H13 | 108.8° | 109.5° |
| C18 | C2 | N5 | 111.8° | 109.5° |
| C18 | C2 | H10 | 108.9° | 109.5° |
| C18 | C2 | H11 | 108.9° | 109.4° |
| C2 | C18 | H13 | 109.2° | 109.4° |
| C17 | C16 | C19 | 110.7° | 109.5° |
| C17 | C16 | C15 | 109.2° | 109.3° |
| C16 | C17 | H6 | 108.8° | 109.5° |
| C16 | C17 | H7 | 108.7° | 109.6° |
| C17 | C16 | H12 | 108.8° | 109.6° |
| C2 | N5 | C15 | 111.4° | 111.2° |
| C2 | N5 | C14 | 116.8° | 111.0° |
| N5 | C2 | H10 | 108.9° | 109.5° |
| N5 | C2 | H11 | 108.9° | 109.5° |
| C19 | C16 | C15 | 110.6° | 109.5° |
| C19 | C16 | H12 | 108.9° | 109.5° |
| C16 | C19 | H14 | 109.5° | 109.5° |
| C16 | C19 | H15 | 109.4° | 109.5° |
| C16 | C19 | H16 | 109.5° | 109.5° |
| C16 | C15 | N5 | 112.1° | 109.5° |
| C16 | C15 | H8 | 108.8° | 109.4° |
| C16 | C15 | H9 | 108.8° | 109.5° |
| C15 | C16 | H12 | 108.7° | 109.5° |
| C15 | N5 | C14 | 118.0° | 111.0° |
| N5 | C15 | H8 | 108.8° | 109.5° |
| N5 | C15 | H9 | 108.8° | 109.5° |
| N5 | C14 | N3 | 116.8° | 120.8° |
| N5 | C14 | C13 | 122.3° | 120.8° |
| C3 | C4 | C5 | 120.4° | 120.3° |
| C4 | C3 | C8 | 120.5° | 120.2° |
| C3 | C4 | H1 | 119.8° | 119.8° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.6° | 120.1° |
| C5 | C4 | H1 | 119.8° | 119.8° |
| C4 | C5 | H2 | 120.2° | 120.0° |
| C14 | N3 | C11 | 116.5° | 121.0° |
| N3 | C14 | C13 | 120.8° | 118.3° |
| N3 | C11 | N4 | 129.0° | 122.7° |
| N3 | C11 | H5 | 115.5° | 118.7° |
| C14 | C13 | C9 | 139.0° | 135.1° |
| C14 | C13 | C12 | 114.8° | 118.8° |
| C3 | C8 | C9 | 120.4° | 120.1° |
| C3 | C8 | C7 | 119.4° | 119.9° |
| C8 | C3 | H3 | 119.7° | 119.9° |
| C5 | C6 | C7 | 120.2° | 119.8° |
| C5 | C6 | C1 | 120.1° | 120.1° |
| C6 | C5 | H2 | 120.2° | 119.9° |
| C11 | N4 | C12 | 112.9° | 120.7° |
| N4 | C11 | H5 | 115.5° | 118.7° |
| C9 | C13 | C12 | 106.1° | 106.2° |
| C13 | C9 | C8 | 128.7° | 126.8° |
| C13 | C9 | C10 | 105.9° | 106.5° |
| C13 | C12 | N4 | 126.0° | 118.5° |
| C13 | C12 | N2 | 108.4° | 107.4° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | C10 | 124.8° | 126.8° |
| C8 | C7 | C6 | 119.9° | 119.7° |
| C8 | C7 | H4 | 120.1° | 120.2° |
| C7 | C6 | C1 | 119.7° | 120.1° |
| C6 | C7 | H4 | 120.0° | 120.1° |
| C6 | C1 | N1 | 178.2° | 180.0° |
| C9 | C10 | N2 | 110.3° | 109.6° |
| C9 | C10 | CL1 | 129.9° | 125.2° |
| N4 | C12 | N2 | 125.6° | 134.1° |
| C12 | N2 | C10 | 109.2° | 110.3° |
| C12 | N2 | H17 | 125.4° | 124.8° |
| N2 | C10 | CL1 | 119.8° | 125.2° |
| C10 | N2 | H17 | 125.4° | 124.8° |
| H6 | C17 | H7 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.4° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H18 | N6 | H19 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C18 | C17 | C2 | 120.6° | 120.0° |
| N6 | C18 | C17 | H13 | 119.7° | 120.2° |
| N6 | C18 | C2 | H13 | 120.5° | 120.1° |
| N6 | C18 | C17 | C16 | 171.7° | 177.6° |
| N6 | C18 | C2 | N5 | 174.0° | 179.1° |
| N6 | C18 | C17 | H6 | 51.2° | 62.5° |
| N6 | C18 | C17 | H7 | 67.9° | 57.7° |
| N6 | C18 | C2 | H10 | 65.6° | 60.8° |
| N6 | C18 | C2 | H11 | 53.7° | 59.1° |
| C18 | N6 | H18 | H19 | 120.0° | 124.0° |
| C17 | C18 | C2 | H13 | 119.4° | 119.9° |
| C18 | C17 | C16 | H6 | 120.4° | 119.9° |
| C18 | C17 | C16 | H7 | 120.4° | 119.9° |
| C17 | C18 | C2 | N5 | 53.9° | 59.1° |
| C18 | C17 | C16 | C19 | 173.5° | 177.6° |
| C18 | C17 | C16 | C15 | 51.6° | 57.7° |
| C18 | C17 | H6 | H7 | 118.7° | 120.1° |
| C17 | C18 | C2 | H10 | 174.3° | 179.2° |
| C17 | C18 | C2 | H11 | 66.4° | 60.9° |
| C18 | C17 | C16 | H12 | 66.9° | 62.3° |
| C17 | C18 | N6 | H18 | 180.0° | 178.1° |
| C17 | C18 | N6 | H19 | 60.0° | 58.0° |
| C2 | C18 | C17 | C16 | 51.0° | 57.6° |
| C18 | C2 | N5 | H10 | 120.3° | 120.0° |
| C18 | C2 | N5 | H11 | 120.3° | 120.0° |
| C18 | C2 | N5 | C15 | 59.6° | 61.7° |
| C18 | C2 | N5 | C14 | 160.8° | 174.2° |
| C2 | C18 | C17 | H6 | 69.4° | 177.5° |
| C2 | C18 | C17 | H7 | 171.4° | 62.3° |
| C18 | C2 | H10 | H11 | 118.9° | 119.9° |
| C2 | C18 | N6 | H18 | 59.3° | 58.2° |
| C2 | C18 | N6 | H19 | 179.3° | 177.8° |
| C17 | C16 | C19 | C15 | 121.1° | 119.8° |
| C17 | C16 | C19 | H12 | 119.5° | 120.2° |
| C17 | C16 | C15 | H12 | 118.6° | 120.0° |
| C17 | C16 | C15 | N5 | 56.4° | 59.2° |
| C16 | C17 | H6 | H7 | 118.7° | 120.2° |
| C17 | C16 | C15 | H8 | 64.0° | 60.8° |
| C17 | C16 | C15 | H9 | 176.8° | 179.2° |
| C16 | C17 | C18 | H13 | 68.6° | 62.2° |
| C17 | C16 | C19 | H14 | 180.0° | 60.0° |
| C17 | C16 | C19 | H15 | 60.0° | 180.0° |
| C17 | C16 | C19 | H16 | 60.0° | 59.9° |
| C2 | N5 | C15 | C16 | 60.9° | 61.7° |
| C2 | N5 | C15 | C14 | 139.1° | 124.1° |
| C2 | N5 | C14 | N3 | 8.8° | 56.7° |
| C2 | N5 | C14 | C13 | 175.2° | 122.5° |
| C2 | N5 | C15 | H8 | 59.5° | 58.2° |
| C2 | N5 | C15 | H9 | 178.6° | 178.2° |
| N5 | C2 | H10 | H11 | 119.0° | 120.0° |
| N5 | C2 | C18 | H13 | 65.5° | 60.7° |
| C19 | C16 | C15 | H12 | 119.4° | 120.1° |
| C19 | C16 | C15 | N5 | 178.4° | 179.1° |
| C19 | C16 | C17 | H6 | 53.1° | 62.5° |
| C19 | C16 | C17 | H7 | 66.0° | 57.6° |
| C19 | C16 | C15 | H8 | 58.0° | 59.1° |
| C19 | C16 | C15 | H9 | 61.2° | 60.8° |
| C16 | C19 | H14 | H15 | 120.0° | 120.0° |
| C16 | C19 | H14 | H16 | 120.0° | 120.0° |
| C16 | C19 | H15 | H16 | 120.0° | 120.1° |
| C16 | C15 | N5 | H8 | 120.4° | 119.9° |
| C16 | C15 | N5 | H9 | 120.4° | 120.0° |
| C16 | C15 | N5 | C14 | 159.9° | 174.2° |
| C15 | C16 | C17 | H6 | 68.8° | 177.5° |
| C15 | C16 | C17 | H7 | 172.0° | 62.3° |
| C16 | C15 | H8 | H9 | 118.8° | 120.0° |
| C15 | C16 | C19 | H14 | 58.9° | 179.8° |
| C15 | C16 | C19 | H15 | 61.1° | 60.2° |
| C15 | C16 | C19 | H16 | 178.9° | 59.9° |
| C15 | N5 | C14 | N3 | 128.1° | 67.5° |
| C15 | N5 | C14 | C13 | 47.9° | 113.3° |
| N5 | C15 | H8 | H9 | 118.8° | 120.0° |
| C15 | N5 | C2 | H10 | 179.9° | 178.2° |
| C15 | N5 | C2 | H11 | 60.8° | 58.2° |
| N5 | C15 | C16 | H12 | 62.2° | 60.8° |
| N5 | C14 | N3 | C13 | 176.1° | 179.2° |
| N5 | C14 | N3 | C11 | 175.4° | 179.8° |
| N5 | C14 | C13 | C9 | 9.0° | 0.0° |
| N5 | C14 | C13 | C12 | 173.7° | 180.0° |
| C14 | N5 | C15 | H8 | 79.7° | 65.9° |
| C14 | N5 | C15 | H9 | 39.5° | 54.1° |
| C14 | N5 | C2 | H10 | 40.5° | 54.1° |
| C14 | N5 | C2 | H11 | 78.9° | 65.8° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C4 | C3 | C8 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C8 | C9 | 178.2° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | H2 | 179.7° | 179.9° |
| C5 | C4 | C3 | C8 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.0° |
| C4 | C5 | C6 | C1 | 177.6° | 179.9° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C14 | N3 | C11 | N4 | 0.9° | 0.1° |
| N3 | C14 | C13 | C9 | 175.1° | 179.2° |
| N3 | C14 | C13 | C12 | 2.2° | 0.8° |
| C14 | N3 | C11 | H5 | 179.1° | 179.7° |
| C11 | N3 | C14 | C13 | 0.7° | 0.6° |
| N3 | C11 | N4 | H5 | 180.0° | 179.8° |
| N3 | C11 | N4 | C12 | 0.8° | 0.3° |
| C14 | C13 | C9 | C12 | 177.4° | 180.0° |
| C14 | C13 | C9 | C8 | 8.3° | 0.0° |
| C14 | C13 | C9 | C10 | 179.8° | 180.0° |
| C14 | C13 | C12 | N4 | 2.4° | 0.5° |
| C14 | C13 | C12 | N2 | 179.9° | 180.0° |
| C3 | C8 | C9 | C13 | 42.3° | 66.8° |
| C3 | C8 | C9 | C7 | 178.1° | 180.0° |
| C3 | C8 | C7 | C6 | 0.7° | 0.1° |
| C3 | C8 | C9 | C10 | 127.7° | 113.1° |
| C8 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C8 | C7 | H4 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 1.3° | 0.1° |
| C5 | C6 | C7 | C1 | 178.8° | 179.9° |
| C5 | C6 | C1 | N1 | 29.9° | 135.6° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| C5 | C6 | C7 | H4 | 178.7° | 180.0° |
| C11 | N4 | C12 | C13 | 1.0° | 0.0° |
| C11 | N4 | C12 | N2 | 178.3° | 179.3° |
| C13 | C9 | C8 | C10 | 170.0° | 180.0° |
| C13 | C9 | C8 | C7 | 139.6° | 113.1° |
| C9 | C13 | C12 | N4 | 175.8° | 179.5° |
| C9 | C13 | C12 | N2 | 2.0° | 0.0° |
| C13 | C9 | C10 | N2 | 1.9° | 0.0° |
| C13 | C9 | C10 | CL1 | 177.8° | 180.0° |
| C12 | C13 | C9 | C8 | 169.1° | 180.0° |
| C12 | C13 | C9 | C10 | 2.3° | 0.0° |
| C13 | C12 | N4 | N2 | 177.3° | 179.3° |
| C13 | C12 | N2 | C10 | 0.9° | 0.0° |
| C13 | C12 | N2 | H17 | 179.2° | 180.0° |
| C9 | C8 | C7 | C6 | 177.4° | 180.0° |
| C8 | C9 | C10 | N2 | 170.0° | 180.0° |
| C8 | C9 | C10 | CL1 | 10.3° | 0.0° |
| C9 | C8 | C3 | H3 | 1.8° | 0.1° |
| C9 | C8 | C7 | H4 | 2.5° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 177.5° | 180.0° |
| C7 | C8 | C9 | C10 | 50.4° | 66.9° |
| C7 | C8 | C3 | H3 | 179.9° | 179.9° |
| C7 | C6 | C1 | N1 | 148.8° | 44.6° |
| C7 | C6 | C5 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | H2 | 2.4° | 0.1° |
| C1 | C6 | C7 | H4 | 2.5° | 0.1° |
| C9 | C10 | N2 | C12 | 0.7° | 0.0° |
| C9 | C10 | N2 | CL1 | 179.7° | 180.0° |
| C9 | C10 | N2 | H17 | 179.3° | 180.0° |
| N4 | C12 | N2 | C10 | 176.9° | 179.4° |
| C12 | N4 | C11 | H5 | 179.2° | 179.9° |
| N4 | C12 | N2 | H17 | 3.1° | 0.6° |
| C12 | N2 | C10 | H17 | 180.0° | 180.0° |
| C12 | N2 | C10 | CL1 | 179.0° | 180.0° |
| CL1 | C10 | N2 | H17 | 1.0° | 0.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.3° |
| H1 | C4 | C3 | H3 | 0.3° | 0.4° |
| H6 | C17 | C16 | H12 | 172.7° | 57.6° |
| H6 | C17 | C18 | H13 | 171.0° | 57.7° |
| H7 | C17 | C16 | H12 | 53.5° | 177.8° |
| H7 | C17 | C18 | H13 | 51.8° | 177.8° |
| H8 | C15 | C16 | H12 | 177.4° | 179.2° |
| H9 | C15 | C16 | H12 | 58.3° | 59.2° |
| H10 | C2 | C18 | H13 | 54.9° | 59.3° |
| H11 | C2 | C18 | H13 | 174.2° | 179.2° |
| H12 | C16 | C19 | H14 | 60.5° | 60.2° |
| H12 | C16 | C19 | H15 | 179.5° | 59.9° |
| H12 | C16 | C19 | H16 | 59.5° | 179.9° |
| H13 | C18 | N6 | H18 | 60.8° | 61.8° |
| H13 | C18 | N6 | H19 | 59.2° | 62.1° |
| H14 | C19 | H15 | H16 | 120.0° | 119.9° |
