Y3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C18 | sing | 1.47Å | 1.49Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C2 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C2 | N5 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| N5 | C15 | sing | 1.47Å | 1.48Å | |
| N5 | C14 | sing | 1.38Å | 1.42Å | |
| C15 | C19 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | 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 | 1.45Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.40Å | 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 | |
| N4 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | N1 | trip | 1.14Å | 1.14Å | |
| C10 | N2 | sing | 1.37Å | 1.34Å | 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 | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | 109.9° | 109.5° |
| N6 | C18 | C2 | 109.7° | 109.5° |
| N6 | C18 | H12 | 108.9° | 109.5° |
| C18 | N6 | H18 | 109.5° | 111.0° |
| C18 | N6 | H19 | 109.4° | 111.0° |
| C17 | C18 | C2 | 111.6° | 109.3° |
| C18 | C17 | C16 | 110.6° | 109.1° |
| C18 | C17 | H6 | 109.2° | 109.6° |
| C18 | C17 | H7 | 109.2° | 109.6° |
| C17 | C18 | H12 | 108.4° | 109.5° |
| C18 | C2 | N5 | 113.9° | 109.6° |
| C18 | C2 | H10 | 108.4° | 109.5° |
| C18 | C2 | H11 | 108.3° | 109.5° |
| C2 | C18 | H12 | 108.4° | 109.5° |
| C17 | C16 | C15 | 112.0° | 109.3° |
| C16 | C17 | H6 | 109.2° | 109.5° |
| C16 | C17 | H7 | 109.2° | 109.5° |
| C17 | C16 | H8 | 108.8° | 109.5° |
| C17 | C16 | H9 | 108.8° | 109.5° |
| C2 | N5 | C15 | 116.4° | 111.2° |
| C2 | N5 | C14 | 117.1° | 111.0° |
| N5 | C2 | H10 | 108.4° | 109.5° |
| N5 | C2 | H11 | 108.4° | 109.5° |
| C16 | C15 | N5 | 109.9° | 109.5° |
| C16 | C15 | C19 | 112.7° | 109.5° |
| C15 | C16 | H8 | 108.9° | 109.5° |
| C15 | C16 | H9 | 108.8° | 109.6° |
| C16 | C15 | H13 | 107.0° | 109.4° |
| C15 | N5 | C14 | 117.5° | 111.0° |
| N5 | C15 | C19 | 112.1° | 109.5° |
| N5 | C15 | H13 | 107.6° | 109.4° |
| N5 | C14 | N3 | 116.0° | 120.8° |
| N5 | C14 | C13 | 123.7° | 120.9° |
| C19 | C15 | H13 | 107.2° | 109.5° |
| C15 | C19 | H14 | 109.5° | 109.4° |
| C15 | C19 | H15 | 109.5° | 109.4° |
| C15 | C19 | H16 | 109.5° | 109.4° |
| C3 | C4 | C5 | 120.2° | 120.2° |
| C4 | C3 | C8 | 120.4° | 120.2° |
| C3 | C4 | H1 | 119.9° | 119.8° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.2° |
| C5 | C4 | H1 | 119.9° | 119.9° |
| C4 | C5 | H2 | 120.1° | 119.9° |
| C14 | N3 | C11 | 117.0° | 121.0° |
| N3 | C14 | C13 | 120.2° | 118.3° |
| N3 | C11 | N4 | 129.1° | 122.7° |
| N3 | C11 | H5 | 115.4° | 118.7° |
| C14 | C13 | C9 | 139.1° | 135.0° |
| C14 | C13 | C12 | 114.9° | 118.8° |
| C3 | C8 | C9 | 120.9° | 120.1° |
| C3 | C8 | C7 | 119.5° | 119.9° |
| C8 | C3 | H3 | 119.8° | 119.9° |
| C5 | C6 | C7 | 120.2° | 119.8° |
| C5 | C6 | C1 | 120.3° | 120.1° |
| C6 | C5 | H2 | 120.1° | 119.9° |
| C11 | N4 | C12 | 112.7° | 120.7° |
| N4 | C11 | H5 | 115.5° | 118.6° |
| C9 | C13 | C12 | 106.0° | 106.2° |
| C13 | C9 | C8 | 127.2° | 126.7° |
| C13 | C9 | C10 | 106.1° | 106.5° |
| C13 | C12 | N4 | 126.1° | 118.5° |
| C13 | C12 | N2 | 107.8° | 107.4° |
| C9 | C8 | C7 | 119.6° | 120.0° |
| C8 | C9 | C10 | 126.1° | 126.8° |
| C8 | C7 | C6 | 120.0° | 119.7° |
| C8 | C7 | H4 | 120.0° | 120.1° |
| C7 | C6 | C1 | 119.4° | 120.1° |
| C6 | C7 | H4 | 120.0° | 120.2° |
| C6 | C1 | N1 | 178.2° | 180.0° |
| N4 | C12 | N2 | 126.2° | 134.1° |
| C9 | C10 | N2 | 110.3° | 109.6° |
| C9 | C10 | CL1 | 131.5° | 125.2° |
| C12 | N2 | C10 | 109.8° | 110.3° |
| C12 | N2 | H17 | 125.1° | 124.8° |
| N2 | C10 | CL1 | 118.1° | 125.2° |
| C10 | N2 | H17 | 125.1° | 124.9° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.6° |
| H10 | C2 | H11 | 109.4° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.4° | 109.5° |
| H15 | C19 | H16 | 109.4° | 109.5° |
| H18 | N6 | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C18 | C17 | C2 | 121.9° | 120.0° |
| N6 | C18 | C17 | H12 | 118.9° | 120.1° |
| N6 | C18 | C2 | H12 | 118.7° | 120.1° |
| N6 | C18 | C17 | C16 | 173.9° | 177.6° |
| N6 | C18 | C2 | N5 | 169.7° | 179.1° |
| N6 | C18 | C17 | H6 | 53.7° | 62.5° |
| N6 | C18 | C17 | H7 | 66.0° | 57.7° |
| N6 | C18 | C2 | H10 | 69.6° | 60.8° |
| N6 | C18 | C2 | H11 | 49.0° | 59.1° |
| C18 | N6 | H18 | H19 | 120.0° | 123.9° |
| C17 | C18 | C2 | H12 | 119.3° | 119.9° |
| C18 | C17 | C16 | H6 | 120.2° | 119.9° |
| C18 | C17 | C16 | H7 | 120.2° | 119.9° |
| C17 | C18 | C2 | N5 | 47.7° | 59.2° |
| C18 | C17 | C16 | C15 | 56.9° | 57.7° |
| C18 | C17 | H6 | H7 | 119.5° | 120.2° |
| C18 | C17 | C16 | H8 | 177.3° | 177.5° |
| C18 | C17 | C16 | H9 | 63.5° | 62.3° |
| C17 | C18 | C2 | H10 | 168.4° | 179.2° |
| C17 | C18 | C2 | H11 | 73.0° | 60.9° |
| C17 | C18 | N6 | H18 | 180.0° | 60.0° |
| C17 | C18 | N6 | H19 | 60.0° | 64.0° |
| C2 | C18 | C17 | C16 | 52.0° | 57.6° |
| C18 | C2 | N5 | H10 | 120.7° | 120.0° |
| C18 | C2 | N5 | H11 | 120.7° | 120.1° |
| C18 | C2 | N5 | C15 | 48.5° | 61.7° |
| C18 | C2 | N5 | C14 | 165.1° | 174.1° |
| C2 | C18 | C17 | H6 | 68.2° | 177.5° |
| C2 | C18 | C17 | H7 | 172.2° | 62.3° |
| C18 | C2 | H10 | H11 | 118.0° | 120.0° |
| C2 | C18 | N6 | H18 | 57.0° | 179.8° |
| C2 | C18 | N6 | H19 | 177.0° | 55.9° |
| C17 | C16 | C15 | H8 | 120.4° | 119.9° |
| C17 | C16 | C15 | H9 | 120.4° | 119.9° |
| C17 | C16 | C15 | N5 | 54.9° | 59.2° |
| C17 | C16 | C15 | C19 | 70.9° | 60.8° |
| C16 | C17 | H6 | H7 | 119.5° | 120.1° |
| C17 | C16 | H8 | H9 | 118.9° | 120.1° |
| C16 | C17 | C18 | H12 | 67.3° | 62.3° |
| C17 | C16 | C15 | H13 | 171.5° | 179.2° |
| C2 | N5 | C15 | C16 | 51.1° | 61.7° |
| C2 | N5 | C15 | C14 | 146.3° | 124.1° |
| C2 | N5 | C15 | C19 | 75.0° | 58.3° |
| C2 | N5 | C14 | N3 | 19.2° | 52.0° |
| C2 | N5 | C14 | C13 | 165.0° | 127.3° |
| N5 | C2 | H10 | H11 | 118.0° | 119.9° |
| N5 | C2 | C18 | H12 | 71.6° | 60.8° |
| C2 | N5 | C15 | H13 | 167.3° | 178.3° |
| C16 | C15 | N5 | C19 | 126.1° | 120.1° |
| C16 | C15 | N5 | H13 | 116.2° | 119.9° |
| C16 | C15 | N5 | C14 | 162.6° | 174.1° |
| C16 | C15 | C19 | H13 | 117.5° | 119.9° |
| C15 | C16 | C17 | H6 | 63.3° | 177.6° |
| C15 | C16 | C17 | H7 | 177.0° | 62.3° |
| C15 | C16 | H8 | H9 | 118.8° | 120.2° |
| C16 | C15 | C19 | H14 | 180.0° | 60.0° |
| C16 | C15 | C19 | H15 | 60.0° | 180.0° |
| C16 | C15 | C19 | H16 | 60.0° | 60.0° |
| N5 | C15 | C19 | H13 | 117.9° | 120.0° |
| C15 | N5 | C14 | N3 | 126.9° | 72.3° |
| C15 | N5 | C14 | C13 | 49.0° | 108.5° |
| N5 | C15 | C16 | H8 | 175.3° | 179.1° |
| N5 | C15 | C16 | H9 | 65.5° | 60.7° |
| C15 | N5 | C2 | H10 | 169.2° | 178.2° |
| C15 | N5 | C2 | H11 | 72.2° | 58.3° |
| N5 | C15 | C19 | H14 | 55.4° | 179.9° |
| N5 | C15 | C19 | H15 | 64.6° | 59.9° |
| N5 | C15 | C19 | H16 | 175.4° | 60.1° |
| C14 | N5 | C15 | C19 | 71.3° | 65.8° |
| N5 | C14 | N3 | C13 | 176.0° | 179.3° |
| N5 | C14 | N3 | C11 | 173.6° | 179.8° |
| N5 | C14 | C13 | C9 | 9.6° | 0.1° |
| N5 | C14 | C13 | C12 | 172.1° | 180.0° |
| C14 | N5 | C2 | H10 | 44.4° | 54.1° |
| C14 | N5 | C2 | H11 | 74.2° | 65.8° |
| C14 | N5 | C15 | H13 | 46.4° | 54.2° |
| C19 | C15 | C16 | H8 | 49.5° | 59.0° |
| C19 | C15 | C16 | H9 | 168.7° | 179.2° |
| C15 | C19 | H14 | H15 | 120.0° | 120.0° |
| C15 | C19 | H14 | H16 | 120.0° | 120.0° |
| C15 | C19 | H15 | H16 | 120.0° | 119.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C8 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C8 | C9 | 179.1° | 180.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.0° |
| C3 | C4 | C5 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | C8 | 0.4° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C5 | C6 | C1 | 173.7° | 179.9° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C14 | N3 | C11 | N4 | 0.3° | 0.0° |
| N3 | C14 | C13 | C9 | 174.7° | 179.2° |
| N3 | C14 | C13 | C12 | 3.6° | 0.8° |
| C14 | N3 | C11 | H5 | 179.7° | 179.7° |
| C11 | N3 | C14 | C13 | 2.4° | 0.5° |
| N3 | C11 | N4 | H5 | 180.0° | 179.8° |
| N3 | C11 | N4 | C12 | 1.5° | 0.2° |
| C14 | C13 | C9 | C12 | 178.4° | 179.9° |
| C14 | C13 | C9 | C8 | 8.3° | 0.0° |
| C14 | C13 | C12 | N4 | 2.5° | 0.5° |
| C14 | C13 | C9 | C10 | 179.8° | 180.0° |
| C14 | C13 | C12 | N2 | 179.0° | 180.0° |
| C3 | C8 | C9 | C13 | 39.0° | 66.7° |
| C3 | C8 | C9 | C7 | 179.7° | 180.0° |
| C3 | C8 | C7 | C6 | 0.8° | 0.1° |
| C3 | C8 | C9 | C10 | 131.4° | 113.3° |
| C8 | C3 | C4 | H1 | 179.6° | 179.7° |
| C3 | C8 | C7 | H4 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C5 | C6 | C7 | C1 | 174.6° | 180.0° |
| C5 | C6 | C1 | N1 | 137.1° | 1.2° |
| C6 | C5 | C4 | H1 | 179.4° | 179.7° |
| C5 | C6 | C7 | H4 | 179.1° | 180.0° |
| C11 | N4 | C12 | C13 | 0.1° | 0.0° |
| C11 | N4 | C12 | N2 | 178.3° | 179.3° |
| C13 | C9 | C8 | C10 | 170.4° | 180.0° |
| C13 | C9 | C8 | C7 | 141.3° | 113.3° |
| C9 | C13 | C12 | N4 | 176.4° | 179.4° |
| C9 | C13 | C12 | N2 | 2.1° | 0.0° |
| C13 | C9 | C10 | N2 | 0.8° | 0.0° |
| C13 | C9 | C10 | CL1 | 175.9° | 180.0° |
| C12 | C13 | C9 | C8 | 170.1° | 180.0° |
| C13 | C12 | N4 | N2 | 178.2° | 179.3° |
| C12 | C13 | C9 | C10 | 1.8° | 0.0° |
| C13 | C12 | N2 | C10 | 1.7° | 0.0° |
| C13 | C12 | N2 | H17 | 178.4° | 180.0° |
| C9 | C8 | C7 | C6 | 178.9° | 179.9° |
| C8 | C9 | C10 | N2 | 171.2° | 180.0° |
| C8 | C9 | C10 | CL1 | 3.9° | 0.0° |
| C9 | C8 | C3 | H3 | 0.9° | 0.1° |
| C9 | C8 | C7 | H4 | 1.1° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C1 | 173.7° | 180.0° |
| C7 | C8 | C9 | C10 | 48.3° | 66.7° |
| C7 | C8 | C3 | H3 | 179.5° | 179.9° |
| C7 | C6 | C1 | N1 | 37.5° | 178.8° |
| C7 | C6 | C5 | H2 | 179.2° | 180.0° |
| C1 | C6 | C5 | H2 | 6.3° | 0.0° |
| C1 | C6 | C7 | H4 | 6.3° | 0.1° |
| N4 | C12 | N2 | C10 | 176.8° | 179.3° |
| C12 | N4 | C11 | H5 | 178.5° | 180.0° |
| N4 | C12 | N2 | H17 | 3.2° | 0.7° |
| C9 | C10 | N2 | C12 | 0.5° | 0.0° |
| C9 | C10 | N2 | CL1 | 175.8° | 180.0° |
| C9 | C10 | N2 | H17 | 179.5° | 180.0° |
| C12 | N2 | C10 | H17 | 180.0° | 180.0° |
| C12 | N2 | C10 | CL1 | 175.3° | 180.0° |
| CL1 | C10 | N2 | H17 | 4.6° | 0.0° |
| H1 | C4 | C5 | H2 | 0.6° | 0.3° |
| H1 | C4 | C3 | H3 | 0.4° | 0.3° |
| H6 | C17 | C16 | H8 | 57.1° | 62.5° |
| H6 | C17 | C16 | H9 | 176.3° | 57.6° |
| H6 | C17 | C18 | H12 | 172.6° | 57.6° |
| H7 | C17 | C16 | H8 | 62.6° | 57.6° |
| H7 | C17 | C16 | H9 | 56.7° | 177.7° |
| H7 | C17 | C18 | H12 | 52.9° | 177.7° |
| H8 | C16 | C15 | H13 | 68.1° | 60.9° |
| H9 | C16 | C15 | H13 | 51.1° | 59.2° |
| H10 | C2 | C18 | H12 | 49.1° | 59.2° |
| H11 | C2 | C18 | H12 | 167.8° | 179.2° |
| H12 | C18 | N6 | H18 | 61.4° | 60.1° |
| H12 | C18 | N6 | H19 | 58.6° | 176.0° |
| H13 | C15 | C19 | H14 | 62.5° | 59.9° |
| H13 | C15 | C19 | H15 | 177.5° | 60.1° |
| H13 | C15 | C19 | H16 | 57.5° | 180.0° |
| H14 | C19 | H15 | H16 | 119.9° | 120.1° |
