79Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.48Å | |
| C22 | N23 | sing | 1.40Å | 1.41Å | |
| C15 | S14 | sing | 1.76Å | 1.75Å | Aromatic |
| C15 | N16 | doub | 1.30Å | 1.31Å | Aromatic |
| S14 | C13 | sing | 1.76Å | 1.77Å | Aromatic |
| N16 | C12 | sing | 1.31Å | 1.31Å | Aromatic |
| N23 | C24 | sing | 1.35Å | 1.36Å | |
| C13 | C12 | doub | 1.34Å | 1.34Å | Aromatic |
| C12 | C9 | sing | 1.51Å | 1.51Å | |
| O25 | C24 | doub | 1.22Å | 1.21Å | |
| C24 | C26 | sing | 1.47Å | 1.46Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| O8 | C7 | sing | 1.43Å | 1.44Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C26 | N27 | sing | 1.37Å | 1.32Å | Aromatic |
| C26 | N30 | doub | 1.32Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| N27 | C28 | sing | 1.36Å | 1.33Å | Aromatic |
| C11 | N5 | sing | 1.47Å | 1.49Å | |
| N30 | C29 | sing | 1.33Å | 1.36Å | Aromatic |
| C28 | C29 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | S2 | sing | 1.66Å | 1.66Å | |
| O4 | S2 | doub | 1.42Å | 1.42Å | |
| S2 | O3 | doub | 1.42Å | 1.42Å | |
| S2 | C1 | sing | 1.81Å | 1.81Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å | |
| N27 | H18 | sing | 0.97Å | 1.00Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.8° | 120.3° |
| C19 | C20 | C21 | 120.0° | 120.4° |
| C19 | C20 | H6 | 120.0° | 119.8° |
| C20 | C19 | H16 | 120.1° | 119.9° |
| C19 | C18 | C17 | 120.5° | 119.9° |
| C19 | C18 | H15 | 119.7° | 120.0° |
| C18 | C19 | H16 | 120.1° | 119.9° |
| C20 | C21 | C22 | 121.4° | 120.0° |
| C21 | C20 | H6 | 120.0° | 119.8° |
| C20 | C21 | H7 | 119.3° | 120.0° |
| C18 | C17 | C22 | 120.6° | 119.7° |
| C18 | C17 | C15 | 119.6° | 120.1° |
| C17 | C18 | H15 | 119.8° | 120.1° |
| C21 | C22 | C17 | 117.7° | 119.7° |
| C21 | C22 | N23 | 125.2° | 120.1° |
| C22 | C21 | H7 | 119.3° | 120.0° |
| C22 | C17 | C15 | 119.8° | 120.2° |
| C17 | C22 | N23 | 117.0° | 120.2° |
| C17 | C15 | S14 | 123.0° | 125.5° |
| C17 | C15 | N16 | 127.5° | 125.5° |
| C22 | N23 | C24 | 128.7° | 120.0° |
| C22 | N23 | H17 | 115.7° | 120.0° |
| S14 | C15 | N16 | 109.4° | 109.1° |
| C15 | S14 | C13 | 89.9° | 89.8° |
| C15 | N16 | C12 | 116.6° | 117.0° |
| S14 | C13 | C12 | 108.0° | 108.2° |
| S14 | C13 | H5 | 126.0° | 125.9° |
| N16 | C12 | C13 | 116.0° | 115.9° |
| N16 | C12 | C9 | 121.8° | 122.1° |
| N23 | C24 | O25 | 123.7° | 120.0° |
| N23 | C24 | C26 | 118.6° | 120.0° |
| C24 | N23 | H17 | 115.6° | 120.0° |
| C13 | C12 | C9 | 122.1° | 122.1° |
| C12 | C13 | H5 | 126.0° | 125.9° |
| C12 | C9 | O8 | 110.6° | 109.5° |
| C12 | C9 | C11 | 107.0° | 109.5° |
| C12 | C9 | H12 | 109.7° | 109.5° |
| O25 | C24 | C26 | 117.7° | 120.0° |
| C24 | C26 | N27 | 126.0° | 125.8° |
| C24 | C26 | N30 | 125.1° | 125.9° |
| C9 | O8 | C7 | 115.8° | 114.1° |
| O8 | C9 | C11 | 109.4° | 109.2° |
| O8 | C9 | H12 | 110.7° | 109.5° |
| O8 | C7 | C6 | 110.6° | 109.2° |
| O8 | C7 | H3 | 109.2° | 109.4° |
| O8 | C7 | H4 | 109.2° | 109.6° |
| C9 | C11 | N5 | 114.4° | 108.4° |
| C11 | C9 | H12 | 109.3° | 109.5° |
| C9 | C11 | H13 | 108.2° | 109.7° |
| C9 | C11 | H14 | 108.2° | 109.7° |
| N27 | C26 | N30 | 108.8° | 108.3° |
| C26 | N27 | C28 | 109.0° | 107.0° |
| C26 | N27 | H18 | 125.5° | 126.5° |
| C26 | N30 | C29 | 106.5° | 109.2° |
| C7 | C6 | N5 | 113.7° | 108.3° |
| C7 | C6 | H1 | 108.4° | 109.7° |
| C7 | C6 | H2 | 108.4° | 109.7° |
| C6 | C7 | H3 | 109.2° | 109.5° |
| C6 | C7 | H4 | 109.2° | 109.5° |
| N27 | C28 | C29 | 108.4° | 107.1° |
| N27 | C28 | H8 | 125.8° | 126.5° |
| C28 | N27 | H18 | 125.5° | 126.5° |
| C11 | N5 | C6 | 122.8° | 118.1° |
| C11 | N5 | S2 | 118.0° | 121.0° |
| N5 | C11 | H13 | 108.2° | 109.7° |
| N5 | C11 | H14 | 108.2° | 109.7° |
| N30 | C29 | C28 | 107.3° | 108.4° |
| N30 | C29 | H19 | 126.4° | 125.8° |
| C29 | C28 | H8 | 125.8° | 126.5° |
| C28 | C29 | H19 | 126.3° | 125.8° |
| C6 | N5 | S2 | 119.2° | 121.0° |
| N5 | C6 | H1 | 108.4° | 109.7° |
| N5 | C6 | H2 | 108.4° | 109.7° |
| N5 | S2 | O4 | 108.2° | 104.3° |
| N5 | S2 | O3 | 107.4° | 104.3° |
| N5 | S2 | C1 | 101.0° | 104.4° |
| O4 | S2 | O3 | 120.7° | 121.1° |
| O4 | S2 | C1 | 107.1° | 110.5° |
| O3 | S2 | C1 | 110.6° | 110.5° |
| S2 | C1 | H9 | 109.5° | 109.5° |
| S2 | C1 | H10 | 109.5° | 109.4° |
| S2 | C1 | H11 | 109.5° | 109.4° |
| H1 | C6 | H2 | 109.4° | 109.7° |
| H3 | C7 | H4 | 109.5° | 109.6° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H16 | 180.0° | 179.8° |
| C19 | C20 | C21 | H6 | 180.0° | 179.4° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.6° |
| C19 | C20 | C21 | H7 | 179.3° | 179.4° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.3° | 0.0° |
| C19 | C18 | C17 | C15 | 179.5° | 179.7° |
| C18 | C19 | C20 | H6 | 179.9° | 179.7° |
| C20 | C21 | C22 | H7 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 1.0° | 0.6° |
| C20 | C21 | C22 | N23 | 177.7° | 179.5° |
| C21 | C20 | C19 | H16 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.8° | 0.3° |
| C18 | C17 | C22 | C15 | 179.9° | 179.7° |
| C18 | C17 | C22 | N23 | 177.8° | 179.8° |
| C18 | C17 | C15 | S14 | 20.5° | 176.4° |
| C18 | C17 | C15 | N16 | 160.8° | 3.4° |
| C17 | C18 | C19 | H16 | 180.0° | 179.7° |
| C21 | C22 | C17 | N23 | 177.0° | 179.9° |
| C21 | C22 | C17 | C15 | 179.0° | 180.0° |
| C21 | C22 | N23 | C24 | 10.4° | 44.6° |
| C22 | C21 | C20 | H6 | 179.3° | 180.0° |
| C21 | C22 | N23 | H17 | 169.6° | 135.4° |
| C22 | C17 | C15 | S14 | 159.3° | 3.3° |
| C22 | C17 | C15 | N16 | 19.4° | 176.9° |
| C17 | C22 | N23 | C24 | 166.4° | 135.5° |
| C17 | C22 | C21 | H7 | 179.0° | 179.4° |
| C22 | C17 | C18 | H15 | 179.7° | 179.9° |
| C17 | C22 | N23 | H17 | 13.7° | 44.5° |
| C15 | C17 | C22 | N23 | 2.1° | 0.1° |
| C17 | C15 | S14 | N16 | 178.9° | 179.8° |
| C17 | C15 | S14 | C13 | 179.8° | 180.0° |
| C17 | C15 | N16 | C12 | 179.7° | 179.8° |
| C15 | C17 | C18 | H15 | 0.5° | 0.2° |
| C22 | N23 | C24 | H17 | 180.0° | 180.0° |
| C22 | N23 | C24 | O25 | 4.2° | 4.9° |
| C22 | N23 | C24 | C26 | 176.1° | 175.1° |
| N23 | C22 | C21 | H7 | 2.3° | 0.5° |
| S14 | C15 | N16 | C12 | 0.9° | 0.4° |
| C15 | S14 | C13 | C12 | 0.6° | 0.0° |
| C15 | S14 | C13 | H5 | 179.4° | 179.7° |
| N16 | C15 | S14 | C13 | 0.9° | 0.2° |
| C15 | N16 | C12 | C13 | 0.4° | 0.4° |
| C15 | N16 | C12 | C9 | 179.5° | 179.5° |
| S14 | C13 | C12 | N16 | 0.3° | 0.2° |
| S14 | C13 | C12 | H5 | 180.0° | 179.7° |
| S14 | C13 | C12 | C9 | 178.8° | 179.7° |
| N16 | C12 | C13 | C9 | 179.1° | 179.9° |
| N16 | C12 | C9 | O8 | 154.1° | 174.9° |
| N16 | C12 | C9 | C11 | 86.9° | 55.2° |
| N16 | C12 | C13 | H5 | 179.7° | 179.9° |
| N16 | C12 | C9 | H12 | 31.6° | 65.0° |
| N23 | C24 | O25 | C26 | 179.7° | 180.0° |
| N23 | C24 | C26 | N27 | 6.0° | 180.0° |
| N23 | C24 | C26 | N30 | 171.2° | 0.3° |
| C13 | C12 | C9 | O8 | 26.9° | 5.0° |
| C13 | C12 | C9 | C11 | 92.1° | 124.8° |
| C13 | C12 | C9 | H12 | 149.4° | 115.1° |
| C12 | C9 | O8 | C11 | 117.6° | 119.9° |
| C12 | C9 | O8 | H12 | 121.8° | 120.1° |
| C12 | C9 | O8 | C7 | 179.8° | 177.5° |
| C12 | C9 | C11 | H12 | 118.7° | 120.1° |
| C12 | C9 | C11 | N5 | 157.7° | 172.2° |
| C9 | C12 | C13 | H5 | 1.2° | 0.0° |
| C12 | C9 | C11 | H13 | 37.0° | 68.0° |
| C12 | C9 | C11 | H14 | 81.6° | 52.5° |
| O25 | C24 | C26 | N27 | 173.7° | 0.0° |
| O25 | C24 | C26 | N30 | 9.1° | 179.7° |
| O25 | C24 | N23 | H17 | 175.8° | 175.1° |
| C24 | C26 | N27 | N30 | 177.5° | 179.8° |
| C24 | C26 | N27 | C28 | 178.7° | 180.0° |
| C24 | C26 | N30 | C29 | 179.1° | 180.0° |
| C26 | C24 | N23 | H17 | 3.9° | 4.9° |
| C24 | C26 | N27 | H18 | 1.3° | 0.0° |
| O8 | C9 | C11 | H12 | 121.4° | 119.9° |
| C9 | O8 | C7 | C6 | 62.0° | 62.7° |
| O8 | C9 | C11 | N5 | 37.9° | 52.3° |
| C9 | O8 | C7 | H3 | 58.2° | 177.5° |
| C9 | O8 | C7 | H4 | 177.9° | 57.4° |
| O8 | C9 | C11 | H13 | 82.9° | 172.0° |
| O8 | C9 | C11 | H14 | 158.6° | 67.4° |
| C7 | O8 | C9 | C11 | 62.6° | 62.6° |
| O8 | C7 | C6 | H3 | 120.2° | 119.8° |
| O8 | C7 | C6 | H4 | 120.2° | 120.0° |
| O8 | C7 | C6 | N5 | 35.7° | 52.4° |
| O8 | C7 | C6 | H1 | 156.3° | 172.0° |
| O8 | C7 | C6 | H2 | 84.9° | 67.4° |
| O8 | C7 | H3 | H4 | 119.5° | 120.2° |
| C7 | O8 | C9 | H12 | 57.9° | 57.3° |
| C9 | C11 | N5 | H13 | 120.7° | 119.8° |
| C9 | C11 | N5 | H14 | 120.7° | 119.7° |
| C9 | C11 | N5 | C6 | 18.9° | 50.5° |
| C9 | C11 | N5 | S2 | 163.4° | 129.5° |
| C9 | C11 | H13 | H14 | 117.7° | 120.5° |
| C26 | N27 | C28 | H18 | 180.0° | 180.0° |
| N27 | C26 | N30 | C29 | 1.5° | 0.2° |
| C26 | N27 | C28 | C29 | 0.4° | 0.2° |
| C26 | N27 | C28 | H8 | 179.6° | 179.8° |
| N30 | C26 | N27 | C28 | 1.2° | 0.2° |
| C26 | N30 | C29 | C28 | 1.3° | 0.1° |
| N30 | C26 | N27 | H18 | 178.8° | 179.8° |
| C26 | N30 | C29 | H19 | 178.7° | 179.9° |
| C7 | C6 | N5 | C11 | 17.7° | 50.6° |
| C7 | C6 | N5 | H1 | 120.6° | 119.7° |
| C7 | C6 | N5 | H2 | 120.6° | 119.8° |
| C7 | C6 | N5 | S2 | 164.7° | 129.5° |
| C7 | C6 | H1 | H2 | 118.1° | 120.6° |
| C6 | C7 | H3 | H4 | 119.5° | 120.1° |
| N27 | C28 | C29 | N30 | 0.6° | 0.0° |
| N27 | C28 | C29 | H8 | 180.0° | 180.0° |
| N27 | C28 | C29 | H19 | 179.4° | 180.0° |
| C11 | N5 | C6 | S2 | 177.6° | 180.0° |
| C11 | N5 | S2 | O4 | 32.3° | 26.0° |
| C11 | N5 | S2 | O3 | 164.1° | 154.0° |
| C11 | N5 | S2 | C1 | 80.0° | 90.0° |
| C11 | N5 | C6 | H1 | 138.3° | 170.2° |
| C11 | N5 | C6 | H2 | 103.0° | 69.2° |
| N5 | C11 | C9 | H12 | 83.6° | 67.6° |
| N5 | C11 | H13 | H14 | 117.7° | 120.5° |
| N30 | C29 | C28 | H19 | 180.0° | 180.0° |
| N30 | C29 | C28 | H8 | 179.5° | 180.0° |
| C29 | C28 | N27 | H18 | 179.6° | 179.9° |
| C6 | N5 | S2 | O4 | 150.0° | 154.0° |
| C6 | N5 | S2 | O3 | 18.1° | 26.0° |
| C6 | N5 | S2 | C1 | 97.8° | 90.0° |
| N5 | C6 | H1 | H2 | 118.1° | 120.5° |
| N5 | C6 | C7 | H3 | 84.5° | 172.2° |
| N5 | C6 | C7 | H4 | 155.9° | 67.7° |
| C6 | N5 | C11 | H13 | 101.8° | 170.3° |
| C6 | N5 | C11 | H14 | 139.6° | 69.2° |
| N5 | S2 | O4 | O3 | 124.2° | 116.8° |
| N5 | S2 | O4 | C1 | 108.1° | 111.7° |
| N5 | S2 | O3 | C1 | 109.3° | 111.7° |
| S2 | N5 | C6 | H1 | 44.1° | 9.8° |
| S2 | N5 | C6 | H2 | 74.7° | 110.8° |
| N5 | S2 | C1 | H9 | 180.0° | 60.0° |
| N5 | S2 | C1 | H10 | 60.0° | 60.0° |
| N5 | S2 | C1 | H11 | 60.0° | 180.0° |
| S2 | N5 | C11 | H13 | 75.9° | 9.7° |
| S2 | N5 | C11 | H14 | 42.7° | 110.8° |
| O4 | S2 | O3 | C1 | 126.1° | 131.5° |
| O4 | S2 | C1 | H9 | 66.9° | 171.7° |
| O4 | S2 | C1 | H10 | 173.1° | 51.6° |
| O4 | S2 | C1 | H11 | 53.1° | 68.4° |
| O3 | S2 | C1 | H9 | 66.5° | 51.6° |
| O3 | S2 | C1 | H10 | 53.5° | 171.6° |
| O3 | S2 | C1 | H11 | 173.5° | 68.4° |
| S2 | C1 | H9 | H10 | 120.0° | 120.0° |
| S2 | C1 | H9 | H11 | 120.0° | 120.0° |
| S2 | C1 | H10 | H11 | 120.0° | 119.9° |
| H1 | C6 | C7 | H3 | 36.2° | 68.2° |
| H1 | C6 | C7 | H4 | 83.5° | 52.0° |
| H2 | C6 | C7 | H3 | 154.9° | 52.4° |
| H2 | C6 | C7 | H4 | 35.2° | 172.6° |
| H6 | C20 | C21 | H7 | 0.7° | 0.1° |
| H6 | C20 | C19 | H16 | 0.1° | 0.6° |
| H8 | C28 | N27 | H18 | 0.4° | 0.1° |
| H8 | C28 | C29 | H19 | 0.6° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C9 | C11 | H13 | 155.7° | 52.1° |
| H12 | C9 | C11 | H14 | 37.2° | 172.6° |
| H15 | C18 | C19 | H16 | 0.1° | 0.2° |
