Y7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C09 | sing | 1.51Å | 1.55Å | |
| C09 | N10 | doub | 1.32Å | 1.32Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| O15 | C08 | sing | 1.36Å | 1.39Å | |
| C08 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C06 | sing | 1.51Å | 1.63Å | |
| C12 | C14 | sing | 1.51Å | 1.55Å | |
| N04 | C06 | sing | 1.46Å | 1.49Å | |
| N04 | C03 | sing | 1.39Å | 1.51Å | |
| O39 | C14 | sing | 1.43Å | 1.43Å | |
| O39 | P40 | sing | 1.61Å | 1.67Å | |
| C17 | C01 | sing | 1.53Å | 1.55Å | |
| C03 | C01 | sing | 1.51Å | 1.39Å | |
| C03 | C05 | doub | 1.32Å | 1.48Å | |
| C01 | C02 | sing | 1.55Å | 1.47Å | |
| O43 | P40 | doub | 1.48Å | 1.52Å | |
| P40 | O41 | sing | 1.61Å | 1.53Å | |
| P40 | O42 | sing | 1.61Å | 1.52Å | |
| C05 | C07 | sing | 1.51Å | 1.60Å | |
| C02 | C07 | sing | 1.55Å | 1.60Å | |
| C07 | C18 | sing | 1.51Å | 1.39Å | |
| C18 | O19 | doub | 1.21Å | 1.25Å | |
| C18 | O20 | sing | 1.34Å | 1.25Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| N04 | H19 | sing | 0.97Å | 1.00Å | |
| O15 | H21 | sing | 0.97Å | 0.95Å | |
| O20 | H22 | sing | 0.97Å | 0.95Å | |
| O41 | H23 | sing | 0.97Å | 0.95Å | |
| O42 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C09 | N10 | 119.4° | 119.7° |
| C16 | C09 | C08 | 120.5° | 119.6° |
| C09 | C16 | H4 | 109.5° | 109.5° |
| C09 | C16 | H5 | 109.5° | 109.4° |
| C09 | C16 | H6 | 109.5° | 109.4° |
| N10 | C09 | C08 | 120.1° | 120.7° |
| C09 | N10 | C11 | 121.3° | 121.9° |
| C09 | C08 | O15 | 119.2° | 120.5° |
| C09 | C08 | C13 | 120.9° | 119.0° |
| N10 | C11 | C12 | 121.4° | 120.9° |
| N10 | C11 | H1 | 119.3° | 119.6° |
| O15 | C08 | C13 | 119.9° | 120.5° |
| C08 | O15 | H21 | 109.5° | 114.0° |
| C08 | C13 | C12 | 116.5° | 118.4° |
| C08 | C13 | C06 | 124.1° | 120.8° |
| C11 | C12 | C13 | 119.8° | 119.2° |
| C11 | C12 | C14 | 120.4° | 120.4° |
| C12 | C11 | H1 | 119.3° | 119.5° |
| C12 | C13 | C06 | 119.4° | 120.9° |
| C13 | C12 | C14 | 119.7° | 120.3° |
| C13 | C06 | N04 | 115.8° | 109.5° |
| C13 | C06 | H16 | 107.9° | 109.5° |
| C13 | C06 | H17 | 107.9° | 109.5° |
| C12 | C14 | O39 | 106.5° | 109.5° |
| C12 | C14 | H2 | 110.2° | 109.5° |
| C12 | C14 | H3 | 110.2° | 109.5° |
| C06 | N04 | C03 | 112.7° | 120.0° |
| N04 | C06 | H16 | 107.9° | 109.5° |
| N04 | C06 | H17 | 107.9° | 109.4° |
| C06 | N04 | H19 | 108.6° | 120.0° |
| N04 | C03 | C01 | 122.3° | 124.6° |
| N04 | C03 | C05 | 126.4° | 124.5° |
| C03 | N04 | H19 | 108.7° | 120.0° |
| C14 | O39 | P40 | 119.2° | 123.0° |
| O39 | C14 | H2 | 110.2° | 109.4° |
| O39 | C14 | H3 | 110.2° | 109.5° |
| O39 | P40 | O43 | 107.4° | 109.5° |
| O39 | P40 | O41 | 110.1° | 109.5° |
| O39 | P40 | O42 | 108.5° | 109.5° |
| C17 | C01 | C03 | 117.5° | 110.3° |
| C17 | C01 | C02 | 122.7° | 110.4° |
| C01 | C17 | H7 | 109.5° | 109.4° |
| C01 | C17 | H8 | 109.5° | 109.5° |
| C01 | C17 | H9 | 109.5° | 109.4° |
| C17 | C01 | H10 | 100.2° | 110.3° |
| C01 | C03 | C05 | 108.4° | 110.9° |
| C03 | C01 | C02 | 109.5° | 104.8° |
| C03 | C01 | H10 | 101.4° | 110.5° |
| C03 | C05 | C07 | 107.8° | 110.9° |
| C03 | C05 | H14 | 126.1° | 124.6° |
| C01 | C02 | C07 | 109.9° | 101.5° |
| C02 | C01 | H10 | 100.7° | 110.4° |
| C01 | C02 | H11 | 109.4° | 111.0° |
| C01 | C02 | H12 | 109.4° | 111.1° |
| O43 | P40 | O41 | 110.3° | 109.5° |
| O43 | P40 | O42 | 111.4° | 109.5° |
| O41 | P40 | O42 | 109.0° | 109.4° |
| P40 | O41 | H23 | 109.5° | 114.0° |
| P40 | O42 | H24 | 109.5° | 114.0° |
| C05 | C07 | C02 | 96.5° | 104.8° |
| C05 | C07 | C18 | 115.5° | 110.4° |
| C07 | C05 | H14 | 126.1° | 124.5° |
| C05 | C07 | H18 | 110.0° | 110.4° |
| C02 | C07 | C18 | 110.7° | 110.4° |
| C07 | C02 | H11 | 109.4° | 111.0° |
| C07 | C02 | H12 | 109.4° | 111.0° |
| C02 | C07 | H18 | 109.9° | 110.4° |
| C07 | C18 | O19 | 120.2° | 120.0° |
| C07 | C18 | O20 | 120.8° | 120.0° |
| C18 | C07 | H18 | 113.0° | 110.4° |
| O19 | C18 | O20 | 119.0° | 120.0° |
| C18 | O20 | H22 | 109.5° | 117.0° |
| H2 | C14 | H3 | 109.4° | 109.4° |
| H4 | C16 | H5 | 109.4° | 109.5° |
| H4 | C16 | H6 | 109.5° | 109.6° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H11 | C02 | H12 | 109.5° | 110.9° |
| H16 | C06 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C09 | N10 | C08 | 179.7° | 179.6° |
| C16 | C09 | N10 | C11 | 179.6° | 179.9° |
| C16 | C09 | C08 | O15 | 0.5° | 0.2° |
| C16 | C09 | C08 | C13 | 179.8° | 179.7° |
| C09 | C16 | H4 | H5 | 120.0° | 120.0° |
| C09 | C16 | H4 | H6 | 120.0° | 120.0° |
| C09 | C16 | H5 | H6 | 120.0° | 119.9° |
| N10 | C09 | C08 | O15 | 179.8° | 179.7° |
| N10 | C09 | C08 | C13 | 0.0° | 0.2° |
| C09 | N10 | C11 | C12 | 0.7° | 0.5° |
| C09 | N10 | C11 | H1 | 179.3° | 179.7° |
| N10 | C09 | C16 | H4 | 0.0° | 90.0° |
| N10 | C09 | C16 | H5 | 120.0° | 150.0° |
| N10 | C09 | C16 | H6 | 120.0° | 30.1° |
| C08 | C09 | N10 | C11 | 0.1° | 0.5° |
| C09 | C08 | O15 | C13 | 179.8° | 179.9° |
| C09 | C08 | C13 | C12 | 0.5° | 0.1° |
| C09 | C08 | C13 | C06 | 179.7° | 179.9° |
| C08 | C09 | C16 | H4 | 179.7° | 90.4° |
| C08 | C09 | C16 | H5 | 59.7° | 29.6° |
| C08 | C09 | C16 | H6 | 60.3° | 149.5° |
| C09 | C08 | O15 | H21 | 180.0° | 90.0° |
| N10 | C11 | C12 | H1 | 180.0° | 179.7° |
| N10 | C11 | C12 | C13 | 1.3° | 0.2° |
| N10 | C11 | C12 | C14 | 179.7° | 179.7° |
| O15 | C08 | C13 | C12 | 179.3° | 180.0° |
| O15 | C08 | C13 | C06 | 0.1° | 0.1° |
| C08 | C13 | C12 | C11 | 1.1° | 0.1° |
| C08 | C13 | C12 | C06 | 179.2° | 179.9° |
| C08 | C13 | C12 | C14 | 179.9° | 179.9° |
| C08 | C13 | C06 | N04 | 18.8° | 90.0° |
| C08 | C13 | C06 | H16 | 139.7° | 30.0° |
| C08 | C13 | C06 | H17 | 102.1° | 150.0° |
| C13 | C08 | O15 | H21 | 0.2° | 89.9° |
| C11 | C12 | C13 | C14 | 179.0° | 180.0° |
| C11 | C12 | C13 | C06 | 179.7° | 180.0° |
| C11 | C12 | C14 | O39 | 106.4° | 0.0° |
| C11 | C12 | C14 | H2 | 13.1° | 120.0° |
| C11 | C12 | C14 | H3 | 134.0° | 120.0° |
| C12 | C13 | C06 | N04 | 162.0° | 90.0° |
| C13 | C12 | C14 | O39 | 72.6° | 180.0° |
| C13 | C12 | C11 | H1 | 178.7° | 180.0° |
| C13 | C12 | C14 | H2 | 167.9° | 60.0° |
| C13 | C12 | C14 | H3 | 47.0° | 60.0° |
| C12 | C13 | C06 | H16 | 41.1° | 149.9° |
| C12 | C13 | C06 | H17 | 77.0° | 29.9° |
| C06 | C13 | C12 | C14 | 0.7° | 0.0° |
| C13 | C06 | N04 | H16 | 120.9° | 120.1° |
| C13 | C06 | N04 | H17 | 120.9° | 120.0° |
| C13 | C06 | N04 | C03 | 179.0° | 180.0° |
| C13 | C06 | H16 | H17 | 117.1° | 120.0° |
| C13 | C06 | N04 | H19 | 58.5° | 0.0° |
| C12 | C14 | O39 | H2 | 119.5° | 120.0° |
| C12 | C14 | O39 | H3 | 119.5° | 120.0° |
| C12 | C14 | O39 | P40 | 160.9° | 180.0° |
| C14 | C12 | C11 | H1 | 0.3° | 0.0° |
| C12 | C14 | H2 | H3 | 121.4° | 120.0° |
| C06 | N04 | C03 | H19 | 120.5° | 180.0° |
| C06 | N04 | C03 | C01 | 98.6° | 180.0° |
| C06 | N04 | C03 | C05 | 59.8° | 0.0° |
| N04 | C06 | H16 | H17 | 117.2° | 120.0° |
| N04 | C03 | C01 | C17 | 32.2° | 44.6° |
| N04 | C03 | C01 | C05 | 161.7° | 180.0° |
| N04 | C03 | C01 | C02 | 178.4° | 163.5° |
| N04 | C03 | C05 | C07 | 170.7° | 180.0° |
| N04 | C03 | C01 | H10 | 75.8° | 77.6° |
| N04 | C03 | C05 | H14 | 9.3° | 0.1° |
| C03 | N04 | C06 | H16 | 60.1° | 60.0° |
| C03 | N04 | C06 | H17 | 58.1° | 60.0° |
| C14 | O39 | P40 | O43 | 164.4° | 55.0° |
| C14 | O39 | P40 | O41 | 75.5° | 65.0° |
| C14 | O39 | P40 | O42 | 43.8° | 175.1° |
| O39 | C14 | H2 | H3 | 121.4° | 120.0° |
| O39 | P40 | O43 | O41 | 120.0° | 120.0° |
| O39 | P40 | O43 | O42 | 118.7° | 120.0° |
| O39 | P40 | O41 | O42 | 118.9° | 120.0° |
| P40 | O39 | C14 | H2 | 79.5° | 60.0° |
| P40 | O39 | C14 | H3 | 41.4° | 60.0° |
| O39 | P40 | O41 | H23 | 118.4° | 60.0° |
| O39 | P40 | O42 | H24 | 118.0° | 180.0° |
| C17 | C01 | C03 | C02 | 146.2° | 118.8° |
| C17 | C01 | C03 | H10 | 108.0° | 122.2° |
| C17 | C01 | C03 | C05 | 129.5° | 135.4° |
| C17 | C01 | C02 | H10 | 109.6° | 122.2° |
| C17 | C01 | C02 | C07 | 145.5° | 143.7° |
| C01 | C17 | H7 | H8 | 120.0° | 120.0° |
| C01 | C17 | H7 | H9 | 120.0° | 119.9° |
| C01 | C17 | H8 | H9 | 120.0° | 120.0° |
| C17 | C01 | C02 | H11 | 94.4° | 98.3° |
| C17 | C01 | C02 | H12 | 25.5° | 25.6° |
| C03 | C01 | C02 | H10 | 106.3° | 119.0° |
| C01 | C03 | C05 | C07 | 28.5° | 0.0° |
| C03 | C01 | C02 | C07 | 1.5° | 24.9° |
| C03 | C01 | C17 | H7 | 180.0° | 175.3° |
| C03 | C01 | C17 | H8 | 60.0° | 64.6° |
| C03 | C01 | C17 | H9 | 60.0° | 55.4° |
| C03 | C01 | C02 | H11 | 121.5° | 142.9° |
| C03 | C01 | C02 | H12 | 118.6° | 93.2° |
| C01 | C03 | C05 | H14 | 151.5° | 179.9° |
| C01 | C03 | N04 | H19 | 141.0° | 0.0° |
| C05 | C03 | C01 | C02 | 16.7° | 16.6° |
| C03 | C05 | C07 | H14 | 180.0° | 179.9° |
| C03 | C05 | C07 | C02 | 26.2° | 16.5° |
| C03 | C05 | C07 | C18 | 142.9° | 135.3° |
| C05 | C03 | C01 | H10 | 122.5° | 102.4° |
| C03 | C05 | C07 | H18 | 87.7° | 102.4° |
| C05 | C03 | N04 | H19 | 60.7° | 180.0° |
| C01 | C02 | C07 | C05 | 16.8° | 24.8° |
| C01 | C02 | C07 | H11 | 120.0° | 118.1° |
| C01 | C02 | C07 | H12 | 120.0° | 118.1° |
| C01 | C02 | C07 | C18 | 137.2° | 143.7° |
| C02 | C01 | C17 | H7 | 38.6° | 60.0° |
| C02 | C01 | C17 | H8 | 158.6° | 180.0° |
| C02 | C01 | C17 | H9 | 81.4° | 60.0° |
| C01 | C02 | H11 | H12 | 119.8° | 124.0° |
| C01 | C02 | C07 | H18 | 97.2° | 94.0° |
| O43 | P40 | O41 | O42 | 122.7° | 120.0° |
| O43 | P40 | O41 | H23 | 0.0° | 180.0° |
| O43 | P40 | O42 | H24 | 0.0° | 60.0° |
| O41 | P40 | O42 | H24 | 122.1° | 60.0° |
| O42 | P40 | O41 | H23 | 122.7° | 60.0° |
| C05 | C07 | C02 | C18 | 120.4° | 118.8° |
| C05 | C07 | C02 | H18 | 114.0° | 118.9° |
| C05 | C07 | C18 | H18 | 127.9° | 122.3° |
| C05 | C07 | C18 | O19 | 100.7° | 115.4° |
| C05 | C07 | C18 | O20 | 80.4° | 64.6° |
| C05 | C07 | C02 | H11 | 136.9° | 142.9° |
| C05 | C07 | C02 | H12 | 103.2° | 93.3° |
| C02 | C07 | C18 | H18 | 123.8° | 122.3° |
| C02 | C07 | C18 | O19 | 7.6° | 0.0° |
| C02 | C07 | C18 | O20 | 171.4° | 180.0° |
| C07 | C02 | C01 | H10 | 104.8° | 94.1° |
| C07 | C02 | H11 | H12 | 119.8° | 123.9° |
| C02 | C07 | C05 | H14 | 153.8° | 163.4° |
| C07 | C18 | O19 | O20 | 179.0° | 180.0° |
| C18 | C07 | C02 | H11 | 102.8° | 98.3° |
| C18 | C07 | C02 | H12 | 17.1° | 25.6° |
| C18 | C07 | C05 | H14 | 37.1° | 44.6° |
| C07 | C18 | O20 | H22 | 179.0° | 180.0° |
| O19 | C18 | C07 | H18 | 131.5° | 122.3° |
| O19 | C18 | O20 | H22 | 0.0° | 0.0° |
| O20 | C18 | C07 | H18 | 47.5° | 57.7° |
| H4 | C16 | H5 | H6 | 120.0° | 120.1° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H7 | C17 | C01 | H10 | 71.3° | 62.3° |
| H8 | C17 | C01 | H10 | 48.7° | 57.7° |
| H9 | C17 | C01 | H10 | 168.6° | 177.7° |
| H10 | C01 | C02 | H11 | 15.2° | 23.9° |
| H10 | C01 | C02 | H12 | 135.1° | 147.8° |
| H11 | C02 | C07 | H18 | 22.8° | 24.0° |
| H12 | C02 | C07 | H18 | 142.7° | 147.9° |
| H14 | C05 | C07 | H18 | 92.3° | 77.7° |
| H16 | C06 | N04 | H19 | 179.4° | 120.1° |
| H17 | C06 | N04 | H19 | 62.4° | 120.0° |
