YX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N27 | C26 | trip | 1.14Å | 1.12Å | |
| C26 | C25 | sing | 1.43Å | 1.53Å | |
| C25 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | N28 | sing | 1.33Å | 1.31Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| N28 | N29 | doub | 1.28Å | 1.33Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| N29 | C22 | sing | 1.33Å | 1.30Å | Aromatic |
| C22 | N21 | sing | 1.39Å | 1.43Å | |
| N21 | C18 | sing | 1.47Å | 1.49Å | |
| N21 | C20 | sing | 1.47Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | N16 | sing | 1.47Å | 1.41Å | |
| C19 | N16 | sing | 1.47Å | 1.41Å | |
| N16 | C02 | sing | 1.35Å | 1.44Å | |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| C15 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | N08 | sing | 1.40Å | 1.45Å | |
| O10 | S09 | doub | 1.42Å | 1.47Å | |
| N08 | S09 | sing | 1.66Å | 1.70Å | |
| S09 | C11 | sing | 1.81Å | 1.82Å | |
| S09 | O13 | doub | 1.42Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| N08 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C26 | C25 | 179.5° | 180.0° |
| C26 | C25 | C24 | 118.9° | 120.1° |
| C26 | C25 | N28 | 119.4° | 120.1° |
| C24 | C25 | N28 | 121.7° | 119.8° |
| C25 | C24 | C23 | 117.6° | 118.0° |
| C25 | C24 | H21 | 121.2° | 121.0° |
| C25 | N28 | N29 | 120.8° | 122.1° |
| C24 | C23 | C22 | 116.7° | 118.0° |
| C24 | C23 | H20 | 121.6° | 121.1° |
| C23 | C24 | H21 | 121.2° | 120.9° |
| N28 | N29 | C22 | 121.3° | 122.2° |
| C23 | C22 | N29 | 121.9° | 119.9° |
| C23 | C22 | N21 | 119.2° | 120.0° |
| C22 | C23 | H20 | 121.7° | 120.9° |
| N29 | C22 | N21 | 118.9° | 120.0° |
| C22 | N21 | C18 | 122.0° | 111.0° |
| C22 | N21 | C20 | 122.2° | 111.0° |
| C18 | N21 | C20 | 114.2° | 111.3° |
| N21 | C18 | C17 | 109.8° | 109.4° |
| N21 | C18 | H14 | 109.4° | 109.5° |
| N21 | C18 | H15 | 109.4° | 109.5° |
| N21 | C20 | C19 | 112.3° | 109.3° |
| N21 | C20 | H18 | 108.7° | 109.5° |
| N21 | C20 | H19 | 108.7° | 109.5° |
| C18 | C17 | N16 | 110.3° | 108.5° |
| C18 | C17 | H12 | 109.2° | 109.6° |
| C18 | C17 | H13 | 109.2° | 109.8° |
| C17 | C18 | H14 | 109.4° | 109.5° |
| C17 | C18 | H15 | 109.4° | 109.5° |
| C20 | C19 | N16 | 109.9° | 108.5° |
| C20 | C19 | H16 | 109.4° | 109.6° |
| C20 | C19 | H17 | 109.4° | 109.7° |
| C19 | C20 | H18 | 108.8° | 109.5° |
| C19 | C20 | H19 | 108.8° | 109.5° |
| C17 | N16 | C19 | 115.5° | 118.2° |
| C17 | N16 | C02 | 121.5° | 120.9° |
| N16 | C17 | H12 | 109.3° | 109.6° |
| N16 | C17 | H13 | 109.3° | 109.6° |
| C19 | N16 | C02 | 122.9° | 120.9° |
| N16 | C19 | H16 | 109.4° | 109.6° |
| N16 | C19 | H17 | 109.4° | 109.7° |
| N16 | C02 | C03 | 117.1° | 120.0° |
| N16 | C02 | O01 | 120.3° | 120.0° |
| C03 | C02 | O01 | 122.6° | 120.0° |
| C02 | C03 | C04 | 114.4° | 109.4° |
| C02 | C03 | H1 | 108.2° | 109.5° |
| C02 | C03 | H2 | 108.3° | 109.5° |
| C03 | C04 | C15 | 120.9° | 119.9° |
| C03 | C04 | C05 | 118.5° | 119.9° |
| C04 | C03 | H1 | 108.2° | 109.5° |
| C04 | C03 | H2 | 108.2° | 109.5° |
| C04 | C15 | C14 | 119.4° | 120.0° |
| C15 | C04 | C05 | 120.6° | 120.2° |
| C04 | C15 | H11 | 120.3° | 120.0° |
| C15 | C14 | C07 | 119.8° | 119.9° |
| C15 | C14 | H10 | 120.1° | 120.0° |
| C14 | C15 | H11 | 120.3° | 120.0° |
| C04 | C05 | C06 | 120.1° | 120.1° |
| C04 | C05 | H3 | 119.9° | 119.9° |
| C14 | C07 | C06 | 120.4° | 119.9° |
| C14 | C07 | N08 | 122.5° | 120.1° |
| C07 | C14 | H10 | 120.1° | 120.0° |
| C05 | C06 | C07 | 119.7° | 119.9° |
| C06 | C05 | H3 | 120.0° | 119.9° |
| C05 | C06 | H4 | 120.2° | 120.1° |
| C06 | C07 | N08 | 117.0° | 120.1° |
| C07 | C06 | H4 | 120.2° | 120.0° |
| C07 | N08 | S09 | 123.6° | 120.0° |
| C07 | N08 | H22 | 105.8° | 120.0° |
| O10 | S09 | N08 | 114.6° | 104.2° |
| O10 | S09 | C11 | 110.1° | 110.5° |
| O10 | S09 | O13 | 102.6° | 121.1° |
| N08 | S09 | C11 | 107.3° | 104.5° |
| N08 | S09 | O13 | 109.1° | 104.3° |
| S09 | N08 | H22 | 105.8° | 120.0° |
| C11 | S09 | O13 | 113.2° | 110.6° |
| S09 | C11 | C12 | 107.0° | 109.5° |
| S09 | C11 | H5 | 110.1° | 109.5° |
| S09 | C11 | H6 | 110.1° | 109.5° |
| C12 | C11 | H5 | 110.1° | 109.5° |
| C12 | C11 | H6 | 110.1° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| H1 | C03 | H2 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H7 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.4° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.7° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.6° |
| H18 | C20 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C26 | C25 | C24 | 136.8° | 107.5° |
| N27 | C26 | C25 | N28 | 43.4° | 72.4° |
| C26 | C25 | C24 | N28 | 179.8° | 179.9° |
| C26 | C25 | C24 | C23 | 179.5° | 180.0° |
| C26 | C25 | N28 | N29 | 179.9° | 179.7° |
| C26 | C25 | C24 | H21 | 0.5° | 0.1° |
| C25 | C24 | C23 | H21 | 180.0° | 179.9° |
| C24 | C25 | N28 | N29 | 0.0° | 0.3° |
| C25 | C24 | C23 | C22 | 0.4° | 0.1° |
| C25 | C24 | C23 | H20 | 179.6° | 180.0° |
| N28 | C25 | C24 | C23 | 0.3° | 0.1° |
| C25 | N28 | N29 | C22 | 0.3° | 0.6° |
| N28 | C25 | C24 | H21 | 179.7° | 180.0° |
| C24 | C23 | C22 | H20 | 180.0° | 180.0° |
| C24 | C23 | C22 | N29 | 0.2° | 0.3° |
| C24 | C23 | C22 | N21 | 179.8° | 180.0° |
| N28 | N29 | C22 | C23 | 0.2° | 0.6° |
| N28 | N29 | C22 | N21 | 179.4° | 179.7° |
| C23 | C22 | N29 | N21 | 179.6° | 179.7° |
| C23 | C22 | N21 | C18 | 27.4° | 180.0° |
| C23 | C22 | N21 | C20 | 168.1° | 55.7° |
| C22 | C23 | C24 | H21 | 179.6° | 180.0° |
| N29 | C22 | N21 | C18 | 153.0° | 0.2° |
| N29 | C22 | N21 | C20 | 11.5° | 124.6° |
| N29 | C22 | C23 | H20 | 179.8° | 179.7° |
| C22 | N21 | C18 | C20 | 165.6° | 124.2° |
| C22 | N21 | C18 | C17 | 146.3° | 172.8° |
| C22 | N21 | C20 | C19 | 148.7° | 172.8° |
| C22 | N21 | C18 | H14 | 26.3° | 67.3° |
| C22 | N21 | C18 | H15 | 93.6° | 52.7° |
| C22 | N21 | C20 | H18 | 90.9° | 52.7° |
| C22 | N21 | C20 | H19 | 28.2° | 67.3° |
| N21 | C22 | C23 | H20 | 0.2° | 0.0° |
| N21 | C18 | C17 | H14 | 120.0° | 119.9° |
| N21 | C18 | C17 | H15 | 120.1° | 120.1° |
| C18 | N21 | C20 | C19 | 45.7° | 63.1° |
| N21 | C18 | C17 | N16 | 54.2° | 53.8° |
| N21 | C18 | C17 | H12 | 66.0° | 65.9° |
| N21 | C18 | C17 | H13 | 174.3° | 173.6° |
| N21 | C18 | H14 | H15 | 119.9° | 120.1° |
| C18 | N21 | C20 | H18 | 74.7° | 176.9° |
| C18 | N21 | C20 | H19 | 166.1° | 56.9° |
| C20 | N21 | C18 | C17 | 48.0° | 63.1° |
| N21 | C20 | C19 | H18 | 120.4° | 120.0° |
| N21 | C20 | C19 | H19 | 120.4° | 120.0° |
| N21 | C20 | C19 | N16 | 48.0° | 53.8° |
| C20 | N21 | C18 | H14 | 168.1° | 56.9° |
| C20 | N21 | C18 | H15 | 72.0° | 176.9° |
| N21 | C20 | C19 | H16 | 168.0° | 173.5° |
| N21 | C20 | C19 | H17 | 72.1° | 66.0° |
| N21 | C20 | H18 | H19 | 118.7° | 120.1° |
| C18 | C17 | N16 | H12 | 120.1° | 119.7° |
| C18 | C17 | N16 | H13 | 120.1° | 119.9° |
| C18 | C17 | N16 | C19 | 62.5° | 51.2° |
| C18 | C17 | N16 | C02 | 117.4° | 128.8° |
| C18 | C17 | H12 | H13 | 119.6° | 120.6° |
| C17 | C18 | H14 | H15 | 119.9° | 120.1° |
| C20 | C19 | N16 | C17 | 58.5° | 51.2° |
| C20 | C19 | N16 | H16 | 120.0° | 119.7° |
| C20 | C19 | N16 | H17 | 120.0° | 119.9° |
| C20 | C19 | N16 | C02 | 121.4° | 128.8° |
| C20 | C19 | H16 | H17 | 119.8° | 120.5° |
| C19 | C20 | H18 | H19 | 118.7° | 120.0° |
| C17 | N16 | C19 | C02 | 179.9° | 180.0° |
| C17 | N16 | C02 | C03 | 0.1° | 180.0° |
| C17 | N16 | C02 | O01 | 179.6° | 0.3° |
| N16 | C17 | H12 | H13 | 119.7° | 120.4° |
| N16 | C17 | C18 | H14 | 174.2° | 66.1° |
| N16 | C17 | C18 | H15 | 65.9° | 173.8° |
| C17 | N16 | C19 | H16 | 178.5° | 170.9° |
| C17 | N16 | C19 | H17 | 61.6° | 68.7° |
| C19 | N16 | C02 | C03 | 179.8° | 0.0° |
| C19 | N16 | C02 | O01 | 0.6° | 179.7° |
| C19 | N16 | C17 | H12 | 57.6° | 68.5° |
| C19 | N16 | C17 | H13 | 177.4° | 171.1° |
| N16 | C19 | H16 | H17 | 119.8° | 120.5° |
| N16 | C19 | C20 | H18 | 72.4° | 173.8° |
| N16 | C19 | C20 | H19 | 168.4° | 66.2° |
| N16 | C02 | C03 | O01 | 179.7° | 179.7° |
| N16 | C02 | C03 | C04 | 141.9° | 179.7° |
| N16 | C02 | C03 | H1 | 21.1° | 59.8° |
| N16 | C02 | C03 | H2 | 97.4° | 60.3° |
| C02 | N16 | C17 | H12 | 122.5° | 111.5° |
| C02 | N16 | C17 | H13 | 2.8° | 9.0° |
| C02 | N16 | C19 | H16 | 1.3° | 9.1° |
| C02 | N16 | C19 | H17 | 118.6° | 111.3° |
| C02 | C03 | C04 | H1 | 120.7° | 120.0° |
| C02 | C03 | C04 | H2 | 120.7° | 120.0° |
| C02 | C03 | C04 | C15 | 65.7° | 90.3° |
| C02 | C03 | C04 | C05 | 115.5° | 90.0° |
| C02 | C03 | H1 | H2 | 117.8° | 120.0° |
| O01 | C02 | C03 | C04 | 37.8° | 0.0° |
| O01 | C02 | C03 | H1 | 158.5° | 119.9° |
| O01 | C02 | C03 | H2 | 82.9° | 120.0° |
| C03 | C04 | C15 | C05 | 178.7° | 179.7° |
| C03 | C04 | C15 | C14 | 179.0° | 179.8° |
| C03 | C04 | C05 | C06 | 179.0° | 180.0° |
| C04 | C03 | H1 | H2 | 117.7° | 120.0° |
| C03 | C04 | C05 | H3 | 1.0° | 0.1° |
| C03 | C04 | C15 | H11 | 1.0° | 0.0° |
| C04 | C15 | C14 | H11 | 180.0° | 179.8° |
| C04 | C15 | C14 | C07 | 0.2° | 0.5° |
| C15 | C04 | C05 | C06 | 0.3° | 0.3° |
| C15 | C04 | C03 | H1 | 55.0° | 149.7° |
| C15 | C04 | C03 | H2 | 173.5° | 29.7° |
| C15 | C04 | C05 | H3 | 179.7° | 179.8° |
| C04 | C15 | C14 | H10 | 179.8° | 179.7° |
| C14 | C15 | C04 | C05 | 0.3° | 0.6° |
| C15 | C14 | C07 | H10 | 180.0° | 179.8° |
| C15 | C14 | C07 | C06 | 0.0° | 0.2° |
| C15 | C14 | C07 | N08 | 178.8° | 179.8° |
| C04 | C05 | C06 | H3 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C04 | C03 | H1 | 123.7° | 29.9° |
| C05 | C04 | C03 | H2 | 5.2° | 150.0° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C05 | C04 | C15 | H11 | 179.7° | 179.7° |
| C14 | C07 | C06 | C05 | 0.1° | 0.0° |
| C14 | C07 | C06 | N08 | 178.9° | 180.0° |
| C14 | C07 | N08 | S09 | 27.9° | 46.2° |
| C14 | C07 | C06 | H4 | 180.0° | 180.0° |
| C07 | C14 | C15 | H11 | 179.9° | 179.7° |
| C14 | C07 | N08 | H22 | 94.0° | 133.8° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | N08 | 178.9° | 180.0° |
| C06 | C07 | N08 | S09 | 153.2° | 133.8° |
| C07 | C06 | C05 | H3 | 179.9° | 180.0° |
| C06 | C07 | C14 | H10 | 180.0° | 179.9° |
| C06 | C07 | N08 | H22 | 84.9° | 46.1° |
| C07 | N08 | S09 | O10 | 62.9° | 177.3° |
| C07 | N08 | S09 | H22 | 121.9° | 180.0° |
| C07 | N08 | S09 | C11 | 59.6° | 61.3° |
| C07 | N08 | S09 | O13 | 177.4° | 54.8° |
| N08 | C07 | C06 | H4 | 1.1° | 0.1° |
| N08 | C07 | C14 | H10 | 1.2° | 0.0° |
| O10 | S09 | N08 | C11 | 122.6° | 116.0° |
| O10 | S09 | N08 | O13 | 114.5° | 127.9° |
| O10 | S09 | C11 | O13 | 114.2° | 136.8° |
| O10 | S09 | C11 | C12 | 177.1° | 63.4° |
| O10 | S09 | C11 | H5 | 63.3° | 176.6° |
| O10 | S09 | C11 | H6 | 57.5° | 56.6° |
| O10 | S09 | N08 | H22 | 59.0° | 2.7° |
| N08 | S09 | C11 | O13 | 120.4° | 111.6° |
| N08 | S09 | C11 | C12 | 57.5° | 175.0° |
| N08 | S09 | C11 | H5 | 62.1° | 65.0° |
| N08 | S09 | C11 | H6 | 177.1° | 55.0° |
| S09 | C11 | C12 | H5 | 119.6° | 120.0° |
| S09 | C11 | C12 | H6 | 119.6° | 120.0° |
| S09 | C11 | H5 | H6 | 121.2° | 120.0° |
| S09 | C11 | C12 | H7 | 180.0° | 60.0° |
| S09 | C11 | C12 | H8 | 60.0° | 60.0° |
| S09 | C11 | C12 | H9 | 60.0° | 180.0° |
| C11 | S09 | N08 | H22 | 178.4° | 118.7° |
| O13 | S09 | C11 | C12 | 62.9° | 73.4° |
| O13 | S09 | C11 | H5 | 177.5° | 46.6° |
| O13 | S09 | C11 | H6 | 56.7° | 166.6° |
| O13 | S09 | N08 | H22 | 55.5° | 125.2° |
| C12 | C11 | H5 | H6 | 121.1° | 120.0° |
| C11 | C12 | H7 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H9 | 120.0° | 120.1° |
| C11 | C12 | H8 | H9 | 120.0° | 120.1° |
| H3 | C05 | C06 | H4 | 0.1° | 0.1° |
| H5 | C11 | C12 | H7 | 60.4° | 60.0° |
| H5 | C11 | C12 | H8 | 179.6° | 180.0° |
| H5 | C11 | C12 | H9 | 59.6° | 60.0° |
| H6 | C11 | C12 | H7 | 60.4° | 180.0° |
| H6 | C11 | C12 | H8 | 59.6° | 60.0° |
| H6 | C11 | C12 | H9 | 179.6° | 60.0° |
| H7 | C12 | H8 | H9 | 120.0° | 119.9° |
| H10 | C14 | C15 | H11 | 0.1° | 0.1° |
| H12 | C17 | C18 | H14 | 54.1° | 174.2° |
| H12 | C17 | C18 | H15 | 174.0° | 54.2° |
| H13 | C17 | C18 | H14 | 65.7° | 53.7° |
| H13 | C17 | C18 | H15 | 54.2° | 66.4° |
| H16 | C19 | C20 | H18 | 47.6° | 66.5° |
| H16 | C19 | C20 | H19 | 71.6° | 53.6° |
| H17 | C19 | C20 | H18 | 167.5° | 54.0° |
| H17 | C19 | C20 | H19 | 48.3° | 174.0° |
| H20 | C23 | C24 | H21 | 0.4° | 0.1° |
