Y82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N4 | sing | 1.47Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| N4 | C12 | sing | 1.47Å | 1.55Å | |
| N4 | C13 | sing | 1.47Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C9 | C7 | sing | 1.49Å | 1.50Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| N2 | C7 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C7 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| N1 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N3 | sing | 1.47Å | 1.50Å | |
| C11 | C15 | sing | 1.53Å | 1.57Å | |
| C8 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | sing | 1.46Å | 1.53Å | |
| N3 | C10 | sing | 1.44Å | 1.48Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C17 | C16 | 108.1° | 109.4° |
| C17 | N4 | C12 | 109.9° | 111.0° |
| C17 | N4 | C13 | 108.7° | 111.0° |
| N4 | C17 | H17 | 109.8° | 109.5° |
| N4 | C17 | H18 | 109.8° | 109.4° |
| C17 | C16 | C15 | 113.2° | 108.9° |
| C17 | C16 | H15 | 108.5° | 109.6° |
| C17 | C16 | H16 | 108.5° | 109.7° |
| C16 | C17 | H17 | 109.8° | 109.5° |
| C16 | C17 | H18 | 109.8° | 109.5° |
| C12 | N4 | C13 | 110.2° | 111.0° |
| N4 | C12 | C11 | 109.8° | 109.4° |
| N4 | C12 | H8 | 109.4° | 109.5° |
| N4 | C12 | H9 | 109.4° | 109.5° |
| N4 | C13 | C14 | 108.5° | 109.4° |
| N4 | C13 | H10 | 109.7° | 109.5° |
| N4 | C13 | H11 | 109.7° | 109.5° |
| C12 | C11 | N3 | 113.9° | 109.6° |
| C12 | C11 | C15 | 109.9° | 108.8° |
| C12 | C11 | H7 | 104.2° | 109.7° |
| C11 | C12 | H8 | 109.4° | 109.5° |
| C11 | C12 | H9 | 109.4° | 109.5° |
| C7 | C9 | C10 | 108.6° | 112.5° |
| C9 | C7 | N2 | 125.5° | 127.6° |
| C9 | C7 | C8 | 123.0° | 124.0° |
| C7 | C9 | H20 | 109.7° | 108.8° |
| C7 | C9 | H21 | 109.7° | 108.8° |
| C9 | C10 | N3 | 117.8° | 113.6° |
| C9 | C10 | H5 | 107.4° | 108.7° |
| C9 | C10 | H6 | 107.4° | 108.5° |
| C10 | C9 | H20 | 109.7° | 108.9° |
| C10 | C9 | H21 | 109.7° | 108.9° |
| C13 | C14 | C15 | 112.6° | 108.8° |
| C14 | C13 | H10 | 109.7° | 109.4° |
| C14 | C13 | H11 | 109.7° | 109.5° |
| C13 | C14 | H12 | 108.6° | 109.6° |
| C13 | C14 | H13 | 108.7° | 109.6° |
| C7 | N2 | N1 | 106.9° | 109.9° |
| N2 | C7 | C8 | 111.5° | 108.4° |
| N2 | N1 | C6 | 111.9° | 108.0° |
| N2 | N1 | H2 | 124.1° | 126.0° |
| C16 | C15 | C11 | 112.1° | 108.6° |
| C16 | C15 | C14 | 102.9° | 108.6° |
| C16 | C15 | H14 | 112.0° | 110.8° |
| C15 | C16 | H15 | 108.6° | 109.5° |
| C15 | C16 | H16 | 108.6° | 109.6° |
| C7 | C8 | C6 | 104.5° | 106.8° |
| C7 | C8 | C2 | 134.3° | 133.3° |
| O1 | C1 | N3 | 122.5° | 117.1° |
| O1 | C1 | C2 | 116.7° | 117.1° |
| N1 | C6 | C8 | 105.1° | 106.7° |
| N1 | C6 | C5 | 132.7° | 133.6° |
| C6 | N1 | H2 | 124.0° | 126.0° |
| N3 | C11 | C15 | 118.2° | 109.5° |
| C11 | N3 | C1 | 117.1° | 118.6° |
| C11 | N3 | C10 | 118.5° | 118.6° |
| N3 | C11 | H7 | 104.8° | 109.5° |
| C11 | C15 | C14 | 105.5° | 108.6° |
| C15 | C11 | H7 | 104.1° | 109.6° |
| C11 | C15 | H14 | 111.8° | 110.1° |
| C6 | C8 | C2 | 121.2° | 119.9° |
| C8 | C6 | C5 | 122.1° | 119.7° |
| C8 | C2 | C1 | 127.3° | 121.9° |
| C8 | C2 | C3 | 115.8° | 118.7° |
| N3 | C1 | C2 | 120.8° | 125.7° |
| C1 | N3 | C10 | 124.5° | 122.8° |
| C1 | C2 | C3 | 116.9° | 119.3° |
| N3 | C10 | H5 | 107.3° | 108.7° |
| N3 | C10 | H6 | 107.3° | 108.6° |
| C6 | C5 | C4 | 116.3° | 119.9° |
| C6 | C5 | H1 | 121.8° | 120.1° |
| C2 | C3 | C4 | 122.3° | 120.5° |
| C2 | C3 | H19 | 118.9° | 119.7° |
| C5 | C4 | C3 | 122.2° | 120.9° |
| C4 | C5 | H1 | 121.8° | 120.0° |
| C5 | C4 | H3 | 118.9° | 119.5° |
| C3 | C4 | H3 | 118.9° | 119.5° |
| C4 | C3 | H19 | 118.8° | 119.7° |
| C15 | C14 | H12 | 108.7° | 109.6° |
| C15 | C14 | H13 | 108.7° | 109.6° |
| C14 | C15 | H14 | 112.0° | 110.1° |
| H5 | C10 | H6 | 109.4° | 108.6° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.6° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C17 | C16 | H17 | 119.8° | 120.0° |
| N4 | C17 | C16 | H18 | 119.8° | 119.9° |
| C17 | N4 | C12 | C13 | 119.8° | 124.0° |
| C17 | N4 | C12 | C11 | 68.1° | 62.0° |
| C17 | N4 | C13 | C14 | 57.0° | 62.0° |
| N4 | C17 | C16 | C15 | 2.8° | 0.0° |
| C17 | N4 | C12 | H8 | 171.8° | 178.1° |
| C17 | N4 | C12 | H9 | 51.9° | 58.0° |
| C17 | N4 | C13 | H10 | 62.9° | 57.9° |
| C17 | N4 | C13 | H11 | 176.8° | 177.9° |
| N4 | C17 | C16 | H15 | 117.8° | 119.9° |
| N4 | C17 | C16 | H16 | 123.3° | 119.8° |
| N4 | C17 | H17 | H18 | 120.7° | 120.0° |
| C16 | C17 | N4 | C12 | 57.9° | 62.0° |
| C16 | C17 | N4 | C13 | 62.8° | 62.0° |
| C17 | C16 | C15 | H15 | 120.5° | 119.9° |
| C17 | C16 | C15 | H16 | 120.5° | 120.0° |
| C17 | C16 | C15 | C11 | 55.7° | 59.0° |
| C17 | C16 | C15 | C14 | 57.2° | 58.9° |
| C17 | C16 | C15 | H14 | 177.7° | 180.0° |
| C17 | C16 | H15 | H16 | 118.3° | 120.4° |
| C16 | C17 | H17 | H18 | 120.6° | 120.1° |
| N4 | C12 | C11 | H8 | 120.0° | 119.9° |
| N4 | C12 | C11 | H9 | 120.0° | 120.0° |
| C12 | N4 | C13 | C14 | 63.5° | 62.0° |
| N4 | C12 | C11 | N3 | 148.5° | 119.8° |
| N4 | C12 | C11 | C15 | 13.2° | 0.0° |
| N4 | C12 | C11 | H7 | 97.8° | 119.9° |
| N4 | C12 | H8 | H9 | 119.9° | 120.1° |
| C12 | N4 | C13 | H10 | 176.6° | 178.1° |
| C12 | N4 | C13 | H11 | 56.3° | 58.1° |
| C12 | N4 | C17 | H17 | 61.8° | 58.0° |
| C12 | N4 | C17 | H18 | 177.7° | 178.1° |
| C13 | N4 | C12 | C11 | 51.6° | 62.0° |
| N4 | C13 | C14 | H10 | 119.8° | 119.9° |
| N4 | C13 | C14 | H11 | 119.8° | 120.0° |
| N4 | C13 | C14 | C15 | 7.8° | 0.0° |
| C13 | N4 | C12 | H8 | 68.4° | 58.0° |
| C13 | N4 | C12 | H9 | 171.7° | 178.1° |
| N4 | C13 | H10 | H11 | 120.5° | 120.0° |
| N4 | C13 | C14 | H12 | 112.6° | 119.9° |
| N4 | C13 | C14 | H13 | 128.3° | 119.9° |
| C13 | N4 | C17 | H17 | 177.5° | 178.0° |
| C13 | N4 | C17 | H18 | 57.0° | 57.9° |
| C12 | C11 | C15 | C16 | 45.4° | 58.9° |
| C12 | C11 | N3 | C15 | 131.4° | 119.3° |
| C12 | C11 | N3 | H7 | 113.3° | 120.4° |
| C12 | C11 | C15 | H7 | 111.1° | 120.0° |
| C12 | C11 | N3 | C1 | 72.2° | 126.9° |
| C12 | C11 | N3 | C10 | 108.7° | 53.0° |
| C12 | C11 | C15 | C14 | 65.9° | 59.0° |
| C11 | C12 | H8 | H9 | 119.9° | 120.0° |
| C12 | C11 | C15 | H14 | 172.1° | 179.6° |
| C7 | C9 | C10 | H20 | 119.8° | 120.8° |
| C7 | C9 | C10 | H21 | 119.8° | 120.7° |
| C9 | C7 | N2 | C8 | 179.6° | 179.1° |
| C9 | C7 | N2 | N1 | 179.8° | 177.5° |
| C9 | C7 | C8 | C6 | 179.8° | 174.7° |
| C9 | C7 | C8 | C2 | 0.1° | 2.8° |
| C7 | C9 | C10 | N3 | 81.9° | 76.9° |
| C7 | C9 | C10 | H5 | 39.3° | 44.1° |
| C7 | C9 | C10 | H6 | 156.9° | 162.1° |
| C7 | C9 | H20 | H21 | 120.4° | 118.5° |
| C10 | C9 | C7 | N2 | 139.1° | 148.8° |
| C10 | C9 | C7 | C8 | 40.5° | 30.1° |
| C9 | C10 | N3 | C11 | 119.0° | 111.3° |
| C9 | C10 | N3 | C1 | 61.9° | 68.7° |
| C9 | C10 | N3 | H5 | 121.2° | 121.1° |
| C9 | C10 | N3 | H6 | 121.2° | 120.9° |
| C9 | C10 | H5 | H6 | 116.2° | 117.9° |
| C10 | C9 | H20 | H21 | 120.4° | 118.6° |
| C13 | C14 | C15 | C16 | 63.4° | 58.9° |
| C13 | C14 | C15 | C11 | 54.2° | 59.0° |
| C13 | C14 | C15 | H12 | 120.4° | 119.9° |
| C13 | C14 | C15 | H13 | 120.5° | 119.9° |
| C14 | C13 | H10 | H11 | 120.5° | 120.1° |
| C13 | C14 | H12 | H13 | 118.6° | 120.3° |
| C13 | C14 | C15 | H14 | 176.1° | 179.6° |
| C7 | N2 | N1 | C6 | 0.1° | 2.0° |
| N2 | C7 | C8 | C6 | 0.2° | 4.4° |
| N2 | C7 | C8 | C2 | 179.7° | 178.1° |
| C7 | N2 | N1 | H2 | 179.8° | 177.9° |
| N2 | C7 | C9 | H20 | 19.3° | 90.4° |
| N2 | C7 | C9 | H21 | 101.0° | 28.1° |
| N1 | N2 | C7 | C8 | 0.2° | 1.6° |
| N2 | N1 | C6 | H2 | 180.0° | 179.9° |
| N2 | N1 | C6 | C8 | 0.0° | 4.7° |
| N2 | N1 | C6 | C5 | 179.9° | 174.0° |
| C16 | C15 | C11 | N3 | 87.8° | 60.9° |
| C16 | C15 | C11 | C14 | 111.3° | 117.9° |
| C16 | C15 | C11 | H14 | 126.7° | 121.5° |
| C16 | C15 | C14 | H14 | 120.4° | 121.5° |
| C16 | C15 | C11 | H7 | 156.5° | 178.9° |
| C16 | C15 | C14 | H12 | 57.0° | 61.0° |
| C16 | C15 | C14 | H13 | 176.1° | 178.8° |
| C15 | C16 | H15 | H16 | 118.3° | 120.2° |
| C15 | C16 | C17 | H17 | 122.6° | 120.1° |
| C15 | C16 | C17 | H18 | 117.0° | 119.8° |
| C7 | C8 | C6 | N1 | 0.1° | 5.5° |
| C7 | C8 | C6 | C2 | 179.9° | 177.9° |
| C7 | C8 | C2 | C1 | 0.4° | 12.6° |
| C7 | C8 | C6 | C5 | 179.8° | 173.4° |
| C7 | C8 | C2 | C3 | 179.7° | 170.9° |
| C8 | C7 | C9 | H20 | 160.3° | 90.6° |
| C8 | C7 | C9 | H21 | 79.4° | 150.9° |
| O1 | C1 | N3 | C11 | 0.6° | 4.0° |
| O1 | C1 | C2 | C8 | 157.4° | 147.0° |
| O1 | C1 | N3 | C2 | 179.4° | 180.0° |
| O1 | C1 | N3 | C10 | 179.6° | 175.9° |
| O1 | C1 | C2 | C3 | 21.9° | 29.5° |
| N1 | C6 | C8 | C5 | 179.9° | 178.9° |
| N1 | C6 | C8 | C2 | 179.8° | 176.6° |
| N1 | C6 | C5 | C4 | 180.0° | 178.9° |
| N1 | C6 | C5 | H1 | 0.0° | 1.3° |
| N3 | C11 | C15 | H7 | 115.7° | 120.2° |
| C11 | N3 | C1 | C10 | 179.1° | 179.9° |
| C11 | N3 | C1 | C2 | 179.9° | 175.9° |
| N3 | C11 | C15 | C14 | 161.0° | 178.8° |
| C11 | N3 | C10 | H5 | 119.8° | 127.6° |
| C11 | N3 | C10 | H6 | 2.2° | 9.6° |
| N3 | C11 | C12 | H8 | 91.4° | 120.3° |
| N3 | C11 | C12 | H9 | 28.5° | 0.2° |
| N3 | C11 | C15 | H14 | 38.9° | 60.6° |
| C15 | C11 | N3 | C1 | 156.5° | 113.7° |
| C15 | C11 | N3 | C10 | 22.7° | 66.3° |
| C11 | C15 | C14 | H14 | 121.9° | 120.6° |
| C15 | C11 | C12 | H8 | 133.3° | 120.0° |
| C15 | C11 | C12 | H9 | 106.8° | 120.0° |
| C11 | C15 | C14 | H12 | 174.7° | 178.8° |
| C11 | C15 | C14 | H13 | 66.2° | 60.9° |
| C11 | C15 | C16 | H15 | 64.9° | 178.8° |
| C11 | C15 | C16 | H16 | 176.2° | 61.0° |
| C6 | C8 | C2 | C1 | 179.7° | 170.2° |
| C6 | C8 | C2 | C3 | 0.4° | 6.4° |
| C8 | C6 | C5 | C4 | 0.2° | 0.3° |
| C8 | C6 | C5 | H1 | 179.8° | 179.8° |
| C8 | C6 | N1 | H2 | 179.9° | 175.2° |
| C8 | C2 | C1 | N3 | 22.0° | 33.0° |
| C8 | C2 | C1 | C3 | 179.3° | 176.6° |
| C2 | C8 | C6 | C5 | 0.3° | 4.5° |
| C8 | C2 | C3 | C4 | 0.4° | 4.1° |
| C8 | C2 | C3 | H19 | 179.6° | 176.0° |
| N3 | C1 | C2 | C3 | 158.7° | 150.5° |
| C1 | N3 | C10 | H5 | 59.3° | 52.4° |
| C1 | N3 | C10 | H6 | 176.8° | 170.4° |
| C1 | N3 | C11 | H7 | 41.1° | 6.5° |
| C2 | C1 | N3 | C10 | 1.0° | 4.1° |
| C1 | C2 | C3 | C4 | 179.8° | 172.6° |
| C1 | C2 | C3 | H19 | 0.2° | 7.3° |
| N3 | C10 | H5 | H6 | 116.2° | 118.0° |
| C10 | N3 | C11 | H7 | 138.0° | 173.4° |
| N3 | C10 | C9 | H20 | 158.3° | 43.8° |
| N3 | C10 | C9 | H21 | 38.0° | 162.4° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 2.0° |
| C5 | C6 | N1 | H2 | 0.1° | 6.1° |
| C6 | C5 | C4 | H3 | 179.9° | 177.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H19 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 179.7° | 179.9° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H19 | 179.8° | 179.9° |
| C3 | C4 | C5 | H1 | 179.8° | 177.9° |
| C14 | C15 | C11 | H7 | 45.3° | 61.1° |
| C15 | C14 | C13 | H10 | 127.7° | 119.9° |
| C15 | C14 | C13 | H11 | 112.0° | 120.1° |
| C15 | C14 | H12 | H13 | 118.6° | 120.3° |
| C14 | C15 | C16 | H15 | 177.8° | 61.0° |
| C14 | C15 | C16 | H16 | 63.3° | 178.9° |
| H1 | C5 | C4 | H3 | 0.2° | 2.2° |
| H3 | C4 | C3 | H19 | 0.2° | 0.2° |
| H5 | C10 | C9 | H20 | 80.5° | 164.9° |
| H5 | C10 | C9 | H21 | 159.2° | 76.6° |
| H6 | C10 | C9 | H20 | 37.1° | 77.1° |
| H6 | C10 | C9 | H21 | 83.2° | 41.4° |
| H7 | C11 | C12 | H8 | 22.2° | 0.0° |
| H7 | C11 | C12 | H9 | 142.1° | 120.1° |
| H7 | C11 | C15 | H14 | 76.8° | 59.6° |
| H10 | C13 | C14 | H12 | 7.2° | 0.1° |
| H10 | C13 | C14 | H13 | 111.9° | 120.2° |
| H11 | C13 | C14 | H12 | 127.5° | 120.1° |
| H11 | C13 | C14 | H13 | 8.5° | 0.2° |
| H12 | C14 | C15 | H14 | 63.4° | 60.6° |
| H13 | C14 | C15 | H14 | 55.6° | 59.7° |
| H14 | C15 | C16 | H15 | 61.7° | 60.1° |
| H14 | C15 | C16 | H16 | 57.2° | 60.0° |
| H15 | C16 | C17 | H17 | 2.0° | 120.1° |
| H15 | C16 | C17 | H18 | 122.5° | 0.0° |
| H16 | C16 | C17 | H17 | 116.9° | 0.2° |
| H16 | C16 | C17 | H18 | 3.6° | 120.3° |
