Y72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C26 | doub | 1.21Å | 1.40Å | |
| O18 | C17 | doub | 1.22Å | 1.18Å | |
| S14 | C13 | sing | 1.76Å | 1.69Å | Aromatic |
| S14 | C15 | sing | 1.71Å | 1.69Å | Aromatic |
| O10 | C04 | doub | 1.22Å | 1.40Å | |
| N03 | C04 | sing | 1.35Å | 1.33Å | |
| N03 | C02 | sing | 1.36Å | 1.33Å | |
| N11 | C02 | sing | 1.37Å | 1.45Å | |
| C17 | C13 | sing | 1.46Å | 1.53Å | |
| C17 | N19 | sing | 1.35Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | doub | 1.37Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.40Å | Aromatic |
| C26 | C20 | sing | 1.51Å | 1.53Å | |
| C26 | O28 | sing | 1.34Å | 1.40Å | |
| C04 | C08 | sing | 1.41Å | 1.43Å | |
| C02 | N01 | doub | 1.31Å | 1.32Å | |
| C20 | N19 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C16 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C32 | sing | 1.51Å | 1.53Å | |
| C12 | F33 | sing | 1.35Å | 1.36Å | |
| C08 | C09 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | N05 | sing | 1.38Å | 1.36Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| N01 | C09 | sing | 1.35Å | 1.36Å | |
| C23 | O25 | doub | 1.21Å | 1.40Å | |
| C23 | O24 | sing | 1.34Å | 1.40Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | N05 | sing | 1.46Å | 1.45Å | |
| C09 | C07 | sing | 1.41Å | 1.43Å | Aromatic |
| N05 | C06 | sing | 1.36Å | 1.32Å | Aromatic |
| C07 | C06 | doub | 1.35Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| N03 | H17 | sing | 0.97Å | 1.00Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| O24 | H21 | sing | 0.97Å | 0.95Å | |
| O28 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C26 | C20 | 119.1° | 120.0° |
| O27 | C26 | O28 | 118.6° | 120.0° |
| O18 | C17 | C13 | 119.2° | 120.0° |
| O18 | C17 | N19 | 121.4° | 120.0° |
| C13 | S14 | C15 | 99.1° | 91.6° |
| S14 | C13 | C17 | 126.3° | 125.5° |
| S14 | C13 | C12 | 106.6° | 109.1° |
| S14 | C15 | C16 | 106.5° | 111.1° |
| S14 | C15 | H1 | 126.7° | 124.5° |
| O10 | C04 | N03 | 119.2° | 120.7° |
| O10 | C04 | C08 | 121.5° | 120.8° |
| C04 | N03 | C02 | 120.8° | 120.4° |
| N03 | C04 | C08 | 119.3° | 118.5° |
| C04 | N03 | H17 | 119.6° | 119.8° |
| N03 | C02 | N11 | 118.7° | 119.1° |
| N03 | C02 | N01 | 122.2° | 121.9° |
| C02 | N03 | H17 | 119.6° | 119.8° |
| N11 | C02 | N01 | 119.1° | 119.0° |
| C02 | N11 | H18 | 120.0° | 120.0° |
| C02 | N11 | H19 | 120.0° | 120.0° |
| C13 | C17 | N19 | 119.4° | 120.0° |
| C17 | C13 | C12 | 127.1° | 125.5° |
| C17 | N19 | C20 | 123.3° | 120.0° |
| C17 | N19 | H20 | 118.3° | 120.0° |
| C20 | C21 | C22 | 112.2° | 109.5° |
| C21 | C20 | C26 | 109.7° | 109.5° |
| C21 | C20 | N19 | 110.8° | 109.5° |
| C21 | C20 | H2 | 108.1° | 109.5° |
| C20 | C21 | H5 | 108.8° | 109.5° |
| C20 | C21 | H6 | 108.8° | 109.4° |
| C21 | C22 | C23 | 112.4° | 109.5° |
| C22 | C21 | H5 | 108.8° | 109.5° |
| C22 | C21 | H6 | 108.8° | 109.5° |
| C21 | C22 | H7 | 108.7° | 109.5° |
| C21 | C22 | H8 | 108.7° | 109.5° |
| C13 | C12 | C16 | 113.8° | 113.2° |
| C13 | C12 | F33 | 123.1° | 123.4° |
| C15 | C16 | C12 | 114.0° | 115.0° |
| C15 | C16 | C32 | 123.0° | 122.5° |
| C16 | C15 | H1 | 126.8° | 124.4° |
| C20 | C26 | O28 | 118.9° | 120.0° |
| C26 | C20 | N19 | 111.3° | 109.4° |
| C26 | C20 | H2 | 108.0° | 109.5° |
| C26 | O28 | H22 | 109.5° | 117.0° |
| C04 | C08 | C09 | 117.7° | 118.7° |
| C04 | C08 | N05 | 134.2° | 134.0° |
| C02 | N01 | C09 | 120.3° | 120.9° |
| N19 | C20 | H2 | 108.9° | 109.5° |
| C20 | N19 | H20 | 118.4° | 120.0° |
| C22 | C23 | O25 | 120.3° | 120.0° |
| C22 | C23 | O24 | 119.9° | 120.0° |
| C23 | C22 | H7 | 108.7° | 109.5° |
| C23 | C22 | H8 | 108.7° | 109.5° |
| C12 | C16 | C32 | 123.0° | 122.4° |
| C16 | C12 | F33 | 123.1° | 123.4° |
| C16 | C32 | C31 | 112.8° | 109.5° |
| C16 | C32 | H15 | 108.6° | 109.5° |
| C16 | C32 | H16 | 108.6° | 109.5° |
| C09 | C08 | N05 | 108.1° | 107.3° |
| C08 | C09 | N01 | 119.7° | 119.6° |
| C08 | C09 | C07 | 106.2° | 106.6° |
| C08 | N05 | C29 | 124.6° | 125.6° |
| C08 | N05 | C06 | 111.0° | 108.7° |
| C32 | C31 | C30 | 111.5° | 109.5° |
| C32 | C31 | H13 | 109.0° | 109.4° |
| C32 | C31 | H14 | 109.0° | 109.5° |
| C31 | C32 | H15 | 108.7° | 109.5° |
| C31 | C32 | H16 | 108.6° | 109.5° |
| C31 | C30 | C29 | 112.0° | 109.5° |
| C31 | C30 | H11 | 108.8° | 109.5° |
| C31 | C30 | H12 | 108.8° | 109.5° |
| C30 | C31 | H13 | 109.0° | 109.5° |
| C30 | C31 | H14 | 109.0° | 109.5° |
| N01 | C09 | C07 | 134.1° | 133.8° |
| O25 | C23 | O24 | 119.5° | 120.0° |
| C23 | O24 | H21 | 109.5° | 117.0° |
| C30 | C29 | N05 | 110.6° | 109.5° |
| C30 | C29 | H9 | 109.2° | 109.5° |
| C30 | C29 | H10 | 109.2° | 109.5° |
| C29 | C30 | H11 | 108.8° | 109.5° |
| C29 | C30 | H12 | 108.8° | 109.5° |
| C29 | N05 | C06 | 124.4° | 125.7° |
| N05 | C29 | H9 | 109.2° | 109.5° |
| N05 | C29 | H10 | 109.2° | 109.5° |
| C09 | C07 | C06 | 106.8° | 107.9° |
| C09 | C07 | H4 | 126.6° | 126.1° |
| N05 | C06 | C07 | 107.9° | 109.5° |
| N05 | C06 | H3 | 126.0° | 125.2° |
| C07 | C06 | H3 | 126.0° | 125.2° |
| C06 | C07 | H4 | 126.6° | 126.0° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H9 | C29 | H10 | 109.5° | 109.5° |
| H11 | C30 | H12 | 109.5° | 109.5° |
| H13 | C31 | H14 | 109.5° | 109.5° |
| H15 | C32 | H16 | 109.5° | 109.5° |
| H18 | N11 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C26 | C20 | C21 | 32.4° | 120.0° |
| O27 | C26 | C20 | O28 | 158.8° | 179.9° |
| O27 | C26 | C20 | N19 | 90.5° | 0.0° |
| O27 | C26 | C20 | H2 | 150.0° | 120.0° |
| O27 | C26 | O28 | H22 | 0.0° | 0.1° |
| O18 | C17 | C13 | S14 | 41.6° | 179.8° |
| O18 | C17 | C13 | N19 | 179.9° | 180.0° |
| O18 | C17 | C13 | C12 | 138.9° | 0.0° |
| O18 | C17 | N19 | C20 | 0.1° | 0.0° |
| O18 | C17 | N19 | H20 | 179.9° | 179.9° |
| S14 | C13 | C17 | C12 | 179.6° | 179.8° |
| S14 | C13 | C17 | N19 | 138.4° | 0.2° |
| C13 | S14 | C15 | C16 | 0.1° | 0.3° |
| S14 | C13 | C12 | C16 | 0.3° | 0.2° |
| S14 | C13 | C12 | F33 | 179.9° | 179.9° |
| C13 | S14 | C15 | H1 | 179.9° | 180.0° |
| C15 | S14 | C13 | C17 | 179.9° | 179.9° |
| C15 | S14 | C13 | C12 | 0.2° | 0.3° |
| S14 | C15 | C16 | H1 | 180.0° | 179.7° |
| S14 | C15 | C16 | C12 | 0.0° | 0.2° |
| S14 | C15 | C16 | C32 | 179.8° | 179.8° |
| O10 | C04 | N03 | C08 | 179.9° | 180.0° |
| O10 | C04 | N03 | C02 | 180.0° | 179.9° |
| O10 | C04 | C08 | C09 | 179.9° | 180.0° |
| O10 | C04 | C08 | N05 | 0.1° | 0.0° |
| O10 | C04 | N03 | H17 | 0.0° | 0.1° |
| C04 | N03 | C02 | H17 | 180.0° | 179.9° |
| C04 | N03 | C02 | N11 | 179.9° | 179.7° |
| C04 | N03 | C02 | N01 | 0.1° | 0.0° |
| N03 | C04 | C08 | C09 | 0.0° | 0.0° |
| N03 | C04 | C08 | N05 | 179.8° | 180.0° |
| N03 | C02 | N11 | N01 | 180.0° | 179.8° |
| C02 | N03 | C04 | C08 | 0.1° | 0.1° |
| N03 | C02 | N01 | C09 | 0.0° | 0.2° |
| N03 | C02 | N11 | H18 | 180.0° | 179.8° |
| N03 | C02 | N11 | H19 | 0.0° | 0.2° |
| N11 | C02 | N01 | C09 | 180.0° | 180.0° |
| N11 | C02 | N03 | H17 | 0.1° | 0.2° |
| C02 | N11 | H18 | H19 | 180.0° | 180.0° |
| C13 | C17 | N19 | C20 | 179.8° | 180.0° |
| C17 | C13 | C12 | C16 | 179.9° | 179.9° |
| C17 | C13 | C12 | F33 | 0.3° | 0.0° |
| C13 | C17 | N19 | H20 | 0.2° | 0.1° |
| C17 | N19 | C20 | C21 | 64.9° | 155.0° |
| N19 | C17 | C13 | C12 | 41.2° | 180.0° |
| C17 | N19 | C20 | C26 | 57.3° | 85.0° |
| C17 | N19 | C20 | H20 | 180.0° | 179.9° |
| C17 | N19 | C20 | H2 | 176.3° | 35.0° |
| C20 | C21 | C22 | H5 | 120.4° | 120.0° |
| C20 | C21 | C22 | H6 | 120.4° | 120.0° |
| C21 | C20 | C26 | N19 | 122.9° | 120.0° |
| C21 | C20 | C26 | H2 | 117.5° | 120.0° |
| C21 | C20 | C26 | O28 | 126.4° | 60.1° |
| C21 | C20 | N19 | H2 | 118.7° | 120.0° |
| C20 | C21 | C22 | C23 | 76.5° | 180.0° |
| C20 | C21 | H5 | H6 | 118.8° | 119.9° |
| C20 | C21 | C22 | H7 | 163.0° | 59.9° |
| C20 | C21 | C22 | H8 | 43.9° | 60.0° |
| C21 | C20 | N19 | H20 | 115.1° | 24.9° |
| C22 | C21 | C20 | C26 | 110.2° | 175.0° |
| C22 | C21 | C20 | N19 | 126.6° | 65.0° |
| C21 | C22 | C23 | H7 | 120.5° | 120.1° |
| C21 | C22 | C23 | H8 | 120.4° | 120.0° |
| C21 | C22 | C23 | O25 | 0.7° | 0.0° |
| C21 | C22 | C23 | O24 | 174.7° | 180.0° |
| C22 | C21 | C20 | H2 | 7.4° | 55.0° |
| C22 | C21 | H5 | H6 | 118.7° | 120.0° |
| C21 | C22 | H7 | H8 | 118.7° | 120.0° |
| C13 | C12 | C16 | C15 | 0.2° | 0.0° |
| C13 | C12 | C16 | F33 | 179.8° | 179.9° |
| C13 | C12 | C16 | C32 | 179.9° | 180.0° |
| C15 | C16 | C12 | C32 | 179.7° | 180.0° |
| C15 | C16 | C12 | F33 | 180.0° | 180.0° |
| C15 | C16 | C32 | C31 | 5.4° | 95.0° |
| C15 | C16 | C32 | H15 | 125.9° | 25.0° |
| C15 | C16 | C32 | H16 | 115.0° | 145.0° |
| C26 | C20 | N19 | H2 | 119.0° | 120.0° |
| C26 | C20 | C21 | H5 | 129.4° | 64.9° |
| C26 | C20 | C21 | H6 | 10.2° | 55.0° |
| C26 | C20 | N19 | H20 | 122.6° | 95.1° |
| C20 | C26 | O28 | H22 | 158.9° | 180.0° |
| O28 | C26 | C20 | N19 | 110.7° | 180.0° |
| O28 | C26 | C20 | H2 | 8.8° | 60.0° |
| C04 | C08 | C09 | N05 | 179.8° | 180.0° |
| C04 | C08 | C09 | N01 | 0.1° | 0.2° |
| C04 | C08 | N05 | C29 | 0.3° | 0.0° |
| C04 | C08 | C09 | C07 | 180.0° | 180.0° |
| C04 | C08 | N05 | C06 | 180.0° | 180.0° |
| C08 | C04 | N03 | H17 | 179.9° | 179.9° |
| C02 | N01 | C09 | C08 | 0.1° | 0.3° |
| C02 | N01 | C09 | C07 | 180.0° | 180.0° |
| N01 | C02 | N03 | H17 | 179.9° | 180.0° |
| N01 | C02 | N11 | H18 | 0.0° | 0.0° |
| N01 | C02 | N11 | H19 | 180.0° | 180.0° |
| N19 | C20 | C21 | H5 | 6.2° | 55.0° |
| N19 | C20 | C21 | H6 | 113.0° | 175.0° |
| C22 | C23 | O25 | O24 | 174.1° | 180.0° |
| C23 | C22 | C21 | H5 | 43.9° | 60.0° |
| C23 | C22 | C21 | H6 | 163.1° | 60.0° |
| C23 | C22 | H7 | H8 | 118.6° | 120.0° |
| C22 | C23 | O24 | H21 | 174.1° | 180.0° |
| C12 | C16 | C32 | C31 | 174.8° | 85.0° |
| C12 | C16 | C15 | H1 | 180.0° | 179.9° |
| C12 | C16 | C32 | H15 | 54.3° | 155.0° |
| C12 | C16 | C32 | H16 | 64.7° | 35.0° |
| C32 | C16 | C12 | F33 | 0.3° | 0.1° |
| C16 | C32 | C31 | H15 | 120.5° | 120.0° |
| C16 | C32 | C31 | H16 | 120.5° | 120.1° |
| C16 | C32 | C31 | C30 | 172.6° | 180.0° |
| C32 | C16 | C15 | H1 | 0.3° | 0.1° |
| C16 | C32 | C31 | H13 | 67.1° | 60.0° |
| C16 | C32 | C31 | H14 | 52.3° | 60.0° |
| C16 | C32 | H15 | H16 | 118.5° | 120.0° |
| C08 | C09 | N01 | C07 | 179.9° | 179.7° |
| C09 | C08 | N05 | C29 | 179.9° | 180.0° |
| C09 | C08 | N05 | C06 | 0.2° | 0.0° |
| C08 | C09 | C07 | C06 | 0.1° | 0.0° |
| C08 | C09 | C07 | H4 | 180.0° | 179.9° |
| N05 | C08 | C09 | N01 | 179.9° | 179.8° |
| C08 | N05 | C29 | C30 | 114.1° | 85.0° |
| C08 | N05 | C29 | C06 | 179.7° | 180.0° |
| N05 | C08 | C09 | C07 | 0.1° | 0.0° |
| C08 | N05 | C06 | C07 | 0.1° | 0.0° |
| C08 | N05 | C06 | H3 | 179.9° | 180.0° |
| C08 | N05 | C29 | H9 | 6.1° | 35.0° |
| C08 | N05 | C29 | H10 | 125.7° | 155.0° |
| C32 | C31 | C30 | H13 | 120.3° | 120.0° |
| C32 | C31 | C30 | H14 | 120.3° | 120.0° |
| C32 | C31 | C30 | C29 | 175.3° | 180.0° |
| C32 | C31 | C30 | H11 | 54.9° | 60.0° |
| C32 | C31 | C30 | H12 | 64.3° | 60.0° |
| C32 | C31 | H13 | H14 | 119.1° | 120.0° |
| C31 | C32 | H15 | H16 | 118.5° | 120.0° |
| C31 | C30 | C29 | H11 | 120.4° | 120.0° |
| C31 | C30 | C29 | H12 | 120.4° | 120.0° |
| C31 | C30 | C29 | N05 | 64.5° | 180.0° |
| C31 | C30 | C29 | H9 | 55.7° | 60.0° |
| C31 | C30 | C29 | H10 | 175.3° | 60.0° |
| C31 | C30 | H11 | H12 | 118.8° | 120.0° |
| C30 | C31 | H13 | H14 | 119.1° | 120.0° |
| C30 | C31 | C32 | H15 | 52.1° | 60.0° |
| C30 | C31 | C32 | H16 | 66.9° | 60.0° |
| N01 | C09 | C07 | C06 | 180.0° | 179.7° |
| N01 | C09 | C07 | H4 | 0.0° | 0.4° |
| O25 | C23 | C22 | H7 | 119.8° | 120.0° |
| O25 | C23 | C22 | H8 | 121.1° | 120.0° |
| O25 | C23 | O24 | H21 | 0.0° | 0.0° |
| O24 | C23 | C22 | H7 | 54.3° | 59.9° |
| O24 | C23 | C22 | H8 | 64.8° | 60.0° |
| C30 | C29 | N05 | H9 | 120.2° | 120.0° |
| C30 | C29 | N05 | H10 | 120.2° | 120.0° |
| C30 | C29 | N05 | C06 | 66.2° | 95.0° |
| C30 | C29 | H9 | H10 | 119.5° | 120.0° |
| C29 | C30 | H11 | H12 | 118.8° | 120.0° |
| C29 | C30 | C31 | H13 | 64.4° | 60.0° |
| C29 | C30 | C31 | H14 | 55.0° | 60.0° |
| C29 | N05 | C06 | C07 | 179.9° | 180.0° |
| C29 | N05 | C06 | H3 | 0.1° | 0.0° |
| N05 | C29 | H9 | H10 | 119.4° | 120.0° |
| N05 | C29 | C30 | H11 | 175.1° | 60.0° |
| N05 | C29 | C30 | H12 | 55.9° | 60.0° |
| C09 | C07 | C06 | N05 | 0.0° | 0.0° |
| C09 | C07 | C06 | H4 | 180.0° | 179.9° |
| C09 | C07 | C06 | H3 | 180.0° | 180.0° |
| N05 | C06 | C07 | H3 | 180.0° | 180.0° |
| N05 | C06 | C07 | H4 | 179.9° | 180.0° |
| C06 | N05 | C29 | H9 | 173.6° | 145.0° |
| C06 | N05 | C29 | H10 | 54.0° | 25.0° |
| H2 | C20 | C21 | H5 | 113.0° | 175.0° |
| H2 | C20 | C21 | H6 | 127.8° | 65.1° |
| H2 | C20 | N19 | H20 | 3.7° | 144.9° |
| H3 | C06 | C07 | H4 | 0.1° | 0.1° |
| H5 | C21 | C22 | H7 | 76.6° | 179.9° |
| H5 | C21 | C22 | H8 | 164.3° | 60.0° |
| H6 | C21 | C22 | H7 | 42.6° | 60.0° |
| H6 | C21 | C22 | H8 | 76.5° | 180.0° |
| H9 | C29 | C30 | H11 | 64.7° | 60.0° |
| H9 | C29 | C30 | H12 | 176.1° | NaN° |
| H10 | C29 | C30 | H11 | 54.9° | 180.0° |
| H10 | C29 | C30 | H12 | 64.3° | 60.0° |
| H11 | C30 | C31 | H13 | 175.2° | 179.9° |
| H11 | C30 | C31 | H14 | 65.4° | 60.0° |
| H12 | C30 | C31 | H13 | 56.0° | 59.9° |
| H12 | C30 | C31 | H14 | 175.4° | 180.0° |
| H13 | C31 | C32 | H15 | 172.4° | 60.0° |
| H13 | C31 | C32 | H16 | 53.4° | 180.0° |
| H14 | C31 | C32 | H15 | 68.2° | 180.0° |
| H14 | C31 | C32 | H16 | 172.8° | 60.0° |
