Y3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C22 | doub | 1.21Å | 1.22Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | C19 | sing | 1.53Å | 1.51Å | |
| C22 | N3 | sing | 1.35Å | 1.31Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| O4 | C20 | doub | 1.21Å | 1.26Å | |
| O3 | C20 | sing | 1.34Å | 1.26Å | |
| C20 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | N2 | sing | 1.46Å | 1.44Å | |
| N2 | C9 | sing | 1.35Å | 1.32Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C13 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| N1 | C13 | sing | 1.34Å | 1.36Å | |
| N1 | C10 | sing | 1.47Å | 1.45Å | |
| C13 | C12 | sing | 1.48Å | 1.43Å | |
| C6 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C12 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C22 | C21 | 121.2° | 120.0° |
| O5 | C22 | N3 | 122.1° | 120.0° |
| C22 | C21 | C19 | 109.8° | 109.5° |
| C21 | C22 | N3 | 116.4° | 120.0° |
| C22 | C21 | H13 | 109.4° | 109.5° |
| C22 | C21 | H14 | 109.4° | 109.4° |
| C21 | C19 | C18 | 114.3° | 109.4° |
| C19 | C21 | H13 | 109.4° | 109.5° |
| C19 | C21 | H14 | 109.4° | 109.5° |
| C21 | C19 | H21 | 108.2° | 109.5° |
| C21 | C19 | H22 | 108.2° | 109.4° |
| C22 | N3 | H1 | 120.0° | 120.0° |
| C22 | N3 | H2 | 120.0° | 120.0° |
| C19 | C18 | C20 | 111.0° | 109.4° |
| C19 | C18 | N2 | 108.1° | 109.5° |
| C19 | C18 | H20 | 107.2° | 109.5° |
| C18 | C19 | H21 | 108.2° | 109.5° |
| C18 | C19 | H22 | 108.2° | 109.5° |
| O4 | C20 | O3 | 124.5° | 120.0° |
| O4 | C20 | C18 | 116.6° | 120.0° |
| O3 | C20 | C18 | 118.5° | 120.0° |
| C20 | O3 | H23 | 109.5° | 117.0° |
| C20 | C18 | N2 | 115.2° | 109.4° |
| C20 | C18 | H20 | 106.9° | 109.5° |
| C18 | N2 | C9 | 124.4° | 120.0° |
| C18 | N2 | H19 | 117.7° | 120.0° |
| N2 | C18 | H20 | 108.0° | 109.5° |
| N2 | C9 | O2 | 123.4° | 120.0° |
| N2 | C9 | C8 | 115.3° | 120.0° |
| C9 | N2 | H19 | 117.8° | 120.0° |
| O2 | C9 | C8 | 121.2° | 120.0° |
| C9 | C8 | C7 | 111.7° | 109.5° |
| C9 | C8 | N1 | 110.0° | 109.5° |
| C9 | C8 | H8 | 107.2° | 109.5° |
| C7 | C8 | N1 | 112.2° | 109.5° |
| C8 | C7 | C3 | 112.5° | 109.5° |
| C8 | C7 | H6 | 108.7° | 109.5° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C7 | C8 | H8 | 107.4° | 109.5° |
| C8 | N1 | C13 | 121.6° | 125.6° |
| C8 | N1 | C10 | 124.4° | 125.7° |
| N1 | C8 | H8 | 108.2° | 109.4° |
| C7 | C3 | C2 | 119.1° | 120.0° |
| C7 | C3 | C4 | 120.6° | 120.0° |
| C3 | C7 | H6 | 108.7° | 109.5° |
| C3 | C7 | H7 | 108.7° | 109.4° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | H16 | 120.0° | 120.0° |
| C2 | C1 | C6 | 119.4° | 120.0° |
| C2 | C1 | H15 | 120.3° | 120.0° |
| C1 | C2 | H16 | 120.0° | 120.0° |
| O1 | C13 | N1 | 124.7° | 124.8° |
| O1 | C13 | C12 | 128.5° | 124.9° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | H3 | 120.3° | 120.1° |
| C1 | C6 | C5 | 121.2° | 120.0° |
| C1 | C6 | H5 | 119.4° | 120.0° |
| C6 | C1 | H15 | 120.3° | 120.0° |
| C13 | N1 | C10 | 112.7° | 108.8° |
| N1 | C13 | C12 | 106.8° | 110.3° |
| N1 | C10 | C11 | 101.7° | 106.3° |
| N1 | C10 | H9 | 111.4° | 110.1° |
| N1 | C10 | H10 | 111.4° | 110.1° |
| C13 | C12 | C17 | 128.7° | 132.3° |
| C13 | C12 | C11 | 109.2° | 108.3° |
| C6 | C5 | C4 | 119.6° | 120.0° |
| C6 | C5 | H4 | 120.2° | 120.0° |
| C5 | C6 | H5 | 119.4° | 120.0° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C4 | C5 | H4 | 120.2° | 120.0° |
| C10 | C11 | C12 | 109.5° | 106.4° |
| C10 | C11 | C14 | 129.4° | 133.3° |
| C11 | C10 | H9 | 111.4° | 110.1° |
| C11 | C10 | H10 | 111.4° | 110.1° |
| C17 | C12 | C11 | 122.1° | 119.4° |
| C12 | C17 | C16 | 116.3° | 119.8° |
| C12 | C17 | H12 | 121.8° | 120.1° |
| C12 | C11 | C14 | 120.9° | 120.3° |
| C17 | C16 | C15 | 121.8° | 120.3° |
| C16 | C17 | H12 | 121.8° | 120.1° |
| C17 | C16 | H18 | 119.1° | 119.9° |
| C11 | C14 | C15 | 117.2° | 120.0° |
| C11 | C14 | H17 | 121.4° | 120.0° |
| C16 | C15 | C14 | 121.6° | 120.2° |
| C16 | C15 | H11 | 119.2° | 119.9° |
| C15 | C16 | H18 | 119.1° | 119.8° |
| C14 | C15 | H11 | 119.2° | 119.9° |
| C15 | C14 | H17 | 121.4° | 120.0° |
| H1 | N3 | H2 | 120.0° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 110.1° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C22 | C21 | N3 | 173.6° | 179.9° |
| O5 | C22 | C21 | C19 | 88.7° | 0.0° |
| O5 | C22 | N3 | H1 | 0.0° | 180.0° |
| O5 | C22 | N3 | H2 | 180.0° | 0.0° |
| O5 | C22 | C21 | H13 | 151.2° | 120.0° |
| O5 | C22 | C21 | H14 | 31.3° | 120.1° |
| C22 | C21 | C19 | H13 | 120.0° | 120.1° |
| C22 | C21 | C19 | H14 | 120.1° | 120.0° |
| C22 | C21 | C19 | C18 | 98.7° | 180.0° |
| C21 | C22 | N3 | H1 | 173.5° | 0.1° |
| C21 | C22 | N3 | H2 | 6.5° | 180.0° |
| C22 | C21 | H13 | H14 | 119.9° | 119.9° |
| C22 | C21 | C19 | H21 | 140.6° | 60.0° |
| C22 | C21 | C19 | H22 | 22.0° | 60.0° |
| C19 | C21 | C22 | N3 | 97.7° | 180.0° |
| C21 | C19 | C18 | H21 | 120.7° | 120.0° |
| C21 | C19 | C18 | H22 | 120.7° | 120.0° |
| C21 | C19 | C18 | C20 | 71.0° | 175.0° |
| C21 | C19 | C18 | N2 | 161.7° | 65.0° |
| C19 | C21 | H13 | H14 | 119.9° | 120.0° |
| C21 | C19 | C18 | H20 | 45.5° | 55.1° |
| C21 | C19 | H21 | H22 | 117.8° | 120.0° |
| C22 | N3 | H1 | H2 | 180.0° | 180.0° |
| N3 | C22 | C21 | H13 | 22.3° | 59.9° |
| N3 | C22 | C21 | H14 | 142.2° | 60.0° |
| C19 | C18 | C20 | O4 | 79.3° | 120.0° |
| C19 | C18 | C20 | O3 | 94.6° | 60.0° |
| C19 | C18 | C20 | N2 | 123.3° | 120.0° |
| C19 | C18 | C20 | H20 | 116.7° | 120.0° |
| C19 | C18 | N2 | H20 | 115.7° | 120.1° |
| C19 | C18 | N2 | C9 | 173.2° | 155.0° |
| C18 | C19 | C21 | H13 | 21.3° | 59.9° |
| C18 | C19 | C21 | H14 | 141.2° | 60.0° |
| C19 | C18 | N2 | H19 | 6.9° | 24.9° |
| C18 | C19 | H21 | H22 | 117.8° | 120.1° |
| O4 | C20 | O3 | C18 | 173.3° | 180.0° |
| O4 | C20 | C18 | N2 | 44.1° | 0.0° |
| O4 | C20 | C18 | H20 | 164.1° | 120.0° |
| O4 | C20 | O3 | H23 | 0.0° | 0.0° |
| O3 | C20 | C18 | N2 | 142.1° | 180.0° |
| O3 | C20 | C18 | H20 | 22.1° | 60.0° |
| C20 | C18 | N2 | H20 | 119.4° | 120.0° |
| C20 | C18 | N2 | C9 | 48.3° | 85.1° |
| C20 | C18 | N2 | H19 | 131.7° | 95.0° |
| C20 | C18 | C19 | H21 | 49.7° | 55.1° |
| C20 | C18 | C19 | H22 | 168.3° | 65.0° |
| C18 | C20 | O3 | H23 | 173.3° | 180.0° |
| C18 | N2 | C9 | H19 | 180.0° | 179.9° |
| C18 | N2 | C9 | O2 | 1.6° | 0.1° |
| C18 | N2 | C9 | C8 | 178.1° | 180.0° |
| N2 | C18 | C19 | H21 | 77.6° | 175.0° |
| N2 | C18 | C19 | H22 | 41.0° | 54.9° |
| N2 | C9 | O2 | C8 | 176.3° | 180.0° |
| N2 | C9 | C8 | C7 | 113.5° | 80.0° |
| N2 | C9 | C8 | N1 | 121.3° | 160.0° |
| N2 | C9 | C8 | H8 | 3.9° | 40.0° |
| C9 | N2 | C18 | H20 | 71.1° | 34.9° |
| O2 | C9 | C8 | C7 | 69.9° | 100.0° |
| O2 | C9 | C8 | N1 | 55.3° | 20.0° |
| O2 | C9 | C8 | H8 | 172.7° | 140.0° |
| O2 | C9 | N2 | H19 | 178.4° | 180.0° |
| C9 | C8 | C7 | N1 | 124.0° | 120.0° |
| C9 | C8 | C7 | H8 | 117.3° | 120.0° |
| C9 | C8 | N1 | H8 | 116.8° | 120.0° |
| C9 | C8 | C7 | C3 | 174.2° | 175.0° |
| C9 | C8 | N1 | C13 | 90.3° | 60.0° |
| C9 | C8 | N1 | C10 | 76.2° | 119.7° |
| C9 | C8 | C7 | H6 | 65.3° | 65.0° |
| C9 | C8 | C7 | H7 | 53.8° | 55.0° |
| C8 | C9 | N2 | H19 | 1.9° | 0.1° |
| C7 | C8 | N1 | H8 | 118.2° | 120.0° |
| C8 | C7 | C3 | H6 | 120.5° | 120.0° |
| C8 | C7 | C3 | H7 | 120.5° | 120.0° |
| C8 | C7 | C3 | C2 | 62.4° | 90.0° |
| C8 | C7 | C3 | C4 | 116.6° | 90.5° |
| C7 | C8 | N1 | C13 | 144.7° | 60.1° |
| C7 | C8 | N1 | C10 | 48.8° | 120.3° |
| C8 | C7 | H6 | H7 | 118.6° | 120.0° |
| N1 | C8 | C7 | C3 | 61.8° | 65.0° |
| C8 | N1 | C13 | O1 | 10.6° | 0.3° |
| C8 | N1 | C13 | C10 | 167.9° | 179.7° |
| C8 | N1 | C13 | C12 | 170.6° | 179.7° |
| C8 | N1 | C10 | C11 | 171.6° | 179.7° |
| N1 | C8 | C7 | H6 | 58.7° | 55.0° |
| N1 | C8 | C7 | H7 | 177.8° | 175.1° |
| C8 | N1 | C10 | H9 | 52.8° | 61.0° |
| C8 | N1 | C10 | H10 | 69.7° | 60.5° |
| C7 | C3 | C2 | C4 | 179.0° | 179.5° |
| C7 | C3 | C2 | C1 | 179.5° | 180.0° |
| C7 | C3 | C4 | C5 | 179.9° | 180.0° |
| C7 | C3 | C4 | H3 | 0.1° | 0.2° |
| C3 | C7 | H6 | H7 | 118.6° | 120.0° |
| C3 | C7 | C8 | H8 | 56.9° | 55.0° |
| C7 | C3 | C2 | H16 | 0.5° | 0.5° |
| C3 | C2 | C1 | H16 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C2 | C3 | C4 | H3 | 178.9° | 179.7° |
| C2 | C3 | C7 | H6 | 177.1° | 30.0° |
| C2 | C3 | C7 | H7 | 58.1° | 150.0° |
| C3 | C2 | C1 | H15 | 179.8° | 179.8° |
| C1 | C2 | C3 | C4 | 1.5° | 0.5° |
| C2 | C1 | C6 | H15 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 2.4° | 0.1° |
| C2 | C1 | C6 | H5 | 177.6° | 180.0° |
| O1 | C13 | N1 | C12 | 178.9° | 180.0° |
| O1 | C13 | N1 | C10 | 178.5° | 180.0° |
| O1 | C13 | C12 | C17 | 1.8° | 0.0° |
| O1 | C13 | C12 | C11 | 178.7° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | H4 | 179.0° | 179.7° |
| C4 | C3 | C7 | H6 | 3.9° | 149.5° |
| C4 | C3 | C7 | H7 | 122.9° | 29.5° |
| C4 | C3 | C2 | H16 | 178.5° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 2.8° | 0.0° |
| C1 | C6 | C5 | H4 | 177.2° | 180.0° |
| C6 | C1 | C2 | H16 | 179.8° | 179.7° |
| C13 | N1 | C10 | C11 | 4.0° | 0.0° |
| N1 | C13 | C12 | C17 | 179.4° | 179.9° |
| N1 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | N1 | C8 | H8 | 26.5° | 180.0° |
| C13 | N1 | C10 | H9 | 114.7° | 119.2° |
| C13 | N1 | C10 | H10 | 122.8° | 119.2° |
| C10 | N1 | C13 | C12 | 2.6° | 0.0° |
| N1 | C10 | C11 | H9 | 118.7° | 119.2° |
| N1 | C10 | C11 | H10 | 118.8° | 119.2° |
| N1 | C10 | C11 | C12 | 4.0° | 0.0° |
| N1 | C10 | C11 | C14 | 178.2° | 180.0° |
| C10 | N1 | C8 | H8 | 167.0° | 0.3° |
| N1 | C10 | H9 | H10 | 123.6° | 121.5° |
| C13 | C12 | C11 | C10 | 2.7° | 0.0° |
| C13 | C12 | C17 | C11 | 179.4° | 179.9° |
| C13 | C12 | C17 | C16 | 179.0° | 180.0° |
| C13 | C12 | C11 | C14 | 177.5° | 180.0° |
| C13 | C12 | C17 | H12 | 1.0° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 179.0° | 180.0° |
| C5 | C6 | C1 | H15 | 177.6° | 180.0° |
| C4 | C5 | C6 | H5 | 177.2° | 180.0° |
| C10 | C11 | C12 | C17 | 176.8° | 180.0° |
| C10 | C11 | C12 | C14 | 174.8° | 180.0° |
| C10 | C11 | C14 | C15 | 178.8° | 179.9° |
| C11 | C10 | H9 | H10 | 123.7° | 121.6° |
| C10 | C11 | C14 | H17 | 1.2° | 0.0° |
| C12 | C17 | C16 | H12 | 180.0° | 179.8° |
| C17 | C12 | C11 | C14 | 2.0° | 0.1° |
| C12 | C17 | C16 | C15 | 2.0° | 0.1° |
| C12 | C17 | C16 | H18 | 178.0° | 179.9° |
| C11 | C12 | C17 | C16 | 1.6° | 0.1° |
| C12 | C11 | C14 | C15 | 5.1° | 0.0° |
| C12 | C11 | C10 | H9 | 114.8° | 119.2° |
| C12 | C11 | C10 | H10 | 122.7° | 119.2° |
| C11 | C12 | C17 | H12 | 178.4° | 180.0° |
| C12 | C11 | C14 | H17 | 174.9° | 180.0° |
| C17 | C16 | C15 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.2° | 0.0° |
| C17 | C16 | C15 | H11 | 178.8° | 179.9° |
| C11 | C14 | C15 | C16 | 4.7° | 0.0° |
| C11 | C14 | C15 | H17 | 180.0° | 179.9° |
| C14 | C11 | C10 | H9 | 59.5° | 60.8° |
| C14 | C11 | C10 | H10 | 63.0° | 60.8° |
| C11 | C14 | C15 | H11 | 175.2° | 180.0° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H12 | 178.0° | 180.0° |
| C16 | C15 | C14 | H17 | 175.3° | 180.0° |
| C14 | C15 | C16 | H18 | 178.8° | 180.0° |
| H3 | C4 | C5 | H4 | 1.0° | 0.0° |
| H4 | C5 | C6 | H5 | 2.8° | 0.1° |
| H5 | C6 | C1 | H15 | 2.4° | 0.1° |
| H6 | C7 | C8 | H8 | 177.4° | 175.0° |
| H7 | C7 | C8 | H8 | 63.5° | 65.0° |
| H11 | C15 | C14 | H17 | 4.8° | 0.0° |
| H11 | C15 | C16 | H18 | 1.2° | 0.1° |
| H12 | C17 | C16 | H18 | 2.0° | 0.0° |
| H13 | C21 | C19 | H21 | 99.4° | 179.9° |
| H13 | C21 | C19 | H22 | 142.0° | 60.1° |
| H14 | C21 | C19 | H21 | 20.5° | 60.0° |
| H14 | C21 | C19 | H22 | 98.1° | 180.0° |
| H15 | C1 | C2 | H16 | 0.2° | 0.2° |
| H19 | N2 | C18 | H20 | 108.9° | 145.0° |
| H20 | C18 | C19 | H21 | 166.2° | 64.9° |
| H20 | C18 | C19 | H22 | 75.2° | 175.0° |
