Y6D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.42Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | N28 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C05 | N04 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.48Å | 1.56Å | |
| C24 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| N28 | C29 | sing | 1.32Å | 1.32Å | Aromatic |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| N04 | N12 | sing | 1.40Å | 1.35Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.29Å | Aromatic |
| C23 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | N13 | sing | 1.40Å | 1.47Å | |
| C02 | O01 | doub | 1.21Å | 1.21Å | |
| C02 | N13 | sing | 1.35Å | 1.44Å | |
| N13 | C14 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | doub | 1.33Å | 1.48Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.49Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.68Å | Aromatic |
| C19 | C18 | doub | 1.33Å | 1.43Å | Aromatic |
| S17 | C18 | sing | 1.76Å | 1.63Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C30 | H5 | sing | 1.08Å | 1.08Å | |
| C31 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 122.0° | 120.4° |
| C07 | C08 | C09 | 119.7° | 120.8° |
| C08 | C07 | H10 | 119.0° | 119.8° |
| C07 | C08 | H11 | 120.2° | 119.6° |
| C07 | C06 | C05 | 117.3° | 119.7° |
| C07 | C06 | H9 | 121.4° | 120.1° |
| C06 | C07 | H10 | 119.0° | 119.8° |
| C08 | C09 | C10 | 118.5° | 119.9° |
| C09 | C08 | H11 | 120.2° | 119.6° |
| C08 | C09 | H12 | 120.7° | 120.1° |
| C25 | C26 | C27 | 117.8° | 119.2° |
| C26 | C25 | C24 | 118.0° | 118.3° |
| C26 | C25 | H16 | 121.0° | 120.8° |
| C25 | C26 | H17 | 121.1° | 120.4° |
| C26 | C27 | N28 | 123.0° | 121.1° |
| C27 | C26 | H17 | 121.1° | 120.4° |
| C26 | C27 | H18 | 118.5° | 119.5° |
| C06 | C05 | C10 | 121.8° | 119.9° |
| C06 | C05 | N04 | 132.9° | 133.9° |
| C05 | C06 | H9 | 121.3° | 120.2° |
| C09 | C10 | C05 | 120.6° | 119.3° |
| C09 | C10 | N11 | 132.1° | 133.0° |
| C10 | C09 | H12 | 120.7° | 120.1° |
| C25 | C24 | C23 | 119.4° | 120.6° |
| C25 | C24 | C29 | 119.8° | 118.9° |
| C24 | C25 | H16 | 121.0° | 120.8° |
| C27 | N28 | C29 | 121.1° | 121.8° |
| N28 | C27 | H18 | 118.5° | 119.4° |
| C10 | C05 | N04 | 105.2° | 106.1° |
| C05 | C10 | N11 | 107.2° | 107.6° |
| C05 | N04 | C03 | 125.9° | 126.8° |
| C05 | N04 | N12 | 108.5° | 106.5° |
| C10 | N11 | N12 | 108.5° | 110.3° |
| C23 | C24 | C29 | 120.6° | 120.5° |
| C24 | C23 | C22 | 119.2° | 120.1° |
| C24 | C23 | C30 | 118.6° | 120.0° |
| C24 | C29 | N28 | 120.2° | 120.6° |
| C24 | C29 | H19 | 119.9° | 119.7° |
| C23 | C22 | C21 | 118.5° | 119.9° |
| C22 | C23 | C30 | 122.2° | 119.9° |
| C23 | C22 | H4 | 120.8° | 120.1° |
| C22 | C21 | C20 | 119.4° | 120.1° |
| C22 | C21 | H3 | 120.3° | 119.9° |
| C21 | C22 | H4 | 120.7° | 120.0° |
| N28 | C29 | H19 | 119.9° | 119.7° |
| C03 | N04 | N12 | 125.6° | 126.7° |
| N04 | C03 | C02 | 107.2° | 109.5° |
| N04 | C03 | H7 | 110.1° | 109.5° |
| N04 | C03 | H8 | 110.1° | 109.4° |
| N04 | N12 | N11 | 110.5° | 109.4° |
| C23 | C30 | C31 | 119.6° | 120.0° |
| C23 | C30 | H5 | 120.2° | 120.0° |
| C21 | C20 | C31 | 121.7° | 120.1° |
| C21 | C20 | N13 | 115.2° | 119.9° |
| C20 | C21 | H3 | 120.3° | 120.0° |
| C03 | C02 | O01 | 123.2° | 120.0° |
| C03 | C02 | N13 | 120.4° | 120.0° |
| C02 | C03 | H7 | 110.0° | 109.5° |
| C02 | C03 | H8 | 110.1° | 109.5° |
| C30 | C31 | C20 | 118.6° | 120.0° |
| C31 | C30 | H5 | 120.2° | 120.0° |
| C30 | C31 | H6 | 120.7° | 120.0° |
| C31 | C20 | N13 | 123.1° | 120.0° |
| C20 | C31 | H6 | 120.7° | 120.0° |
| C20 | N13 | C02 | 118.7° | 120.0° |
| C20 | N13 | C14 | 116.7° | 120.0° |
| O01 | C02 | N13 | 116.4° | 120.0° |
| C02 | N13 | C14 | 124.5° | 120.0° |
| N13 | C14 | C15 | 105.6° | 109.5° |
| N13 | C14 | H1 | 110.4° | 109.5° |
| N13 | C14 | H2 | 110.4° | 109.5° |
| C14 | C15 | C16 | 130.3° | 122.6° |
| C14 | C15 | C19 | 123.6° | 122.5° |
| C15 | C14 | H1 | 110.4° | 109.5° |
| C15 | C14 | H2 | 110.4° | 109.5° |
| C16 | C15 | C19 | 106.0° | 114.9° |
| C15 | C16 | S17 | 114.3° | 109.6° |
| C15 | C16 | H13 | 122.8° | 125.2° |
| C15 | C19 | C18 | 111.0° | 114.9° |
| C15 | C19 | H15 | 124.5° | 122.5° |
| C16 | S17 | C18 | 93.6° | 91.0° |
| S17 | C16 | H13 | 122.9° | 125.2° |
| C19 | C18 | S17 | 115.1° | 109.6° |
| C19 | C18 | H14 | 122.5° | 125.3° |
| C18 | C19 | H15 | 124.5° | 122.5° |
| S17 | C18 | H14 | 122.5° | 125.2° |
| H1 | C14 | H2 | 109.4° | 109.4° |
| H7 | C03 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H10 | 180.0° | 179.8° |
| C07 | C08 | C09 | H11 | 180.0° | 179.8° |
| C08 | C07 | C06 | C05 | 4.6° | 0.1° |
| C07 | C08 | C09 | C10 | 0.8° | 0.4° |
| C08 | C07 | C06 | H9 | 175.4° | 180.0° |
| C07 | C08 | C09 | H12 | 179.2° | 180.0° |
| C06 | C07 | C08 | C09 | 2.9° | 0.2° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 2.7° | 0.1° |
| C07 | C06 | C05 | N04 | 179.9° | 179.9° |
| C06 | C07 | C08 | H11 | 177.1° | 180.0° |
| C08 | C09 | C10 | H12 | 180.0° | 179.6° |
| C08 | C09 | C10 | C05 | 2.6° | 0.4° |
| C08 | C09 | C10 | N11 | 177.8° | 179.9° |
| C09 | C08 | C07 | H10 | 177.1° | 180.0° |
| C25 | C26 | C27 | H17 | 180.0° | 179.9° |
| C26 | C25 | C24 | H16 | 180.0° | 179.9° |
| C25 | C26 | C27 | N28 | 1.8° | 0.1° |
| C26 | C25 | C24 | C23 | 178.9° | 180.0° |
| C26 | C25 | C24 | C29 | 2.7° | 0.3° |
| C25 | C26 | C27 | H18 | 178.2° | 180.0° |
| C27 | C26 | C25 | C24 | 2.5° | 0.1° |
| C26 | C27 | N28 | H18 | 180.0° | 179.9° |
| C26 | C27 | N28 | C29 | 1.1° | 0.3° |
| C27 | C26 | C25 | H16 | 177.5° | 180.0° |
| C06 | C05 | C10 | C09 | 0.8° | 0.1° |
| C06 | C05 | C10 | N04 | 178.0° | 179.9° |
| C06 | C05 | C10 | N11 | 177.1° | 179.9° |
| C06 | C05 | N04 | C03 | 1.8° | 0.2° |
| C06 | C05 | N04 | N12 | 177.8° | 179.9° |
| C05 | C06 | C07 | H10 | 175.4° | 179.7° |
| C09 | C10 | C05 | N11 | 176.3° | 179.8° |
| C09 | C10 | C05 | N04 | 177.2° | 179.7° |
| C09 | C10 | N11 | N12 | 177.4° | 179.7° |
| C10 | C09 | C08 | H11 | 179.2° | 179.8° |
| C25 | C24 | C23 | C29 | 176.1° | 179.7° |
| C25 | C24 | C23 | C22 | 33.5° | 179.7° |
| C25 | C24 | C29 | N28 | 2.0° | 0.5° |
| C25 | C24 | C23 | C30 | 146.8° | 0.3° |
| C24 | C25 | C26 | H17 | 177.4° | 180.0° |
| C25 | C24 | C29 | H19 | 178.0° | 179.7° |
| C27 | N28 | C29 | C24 | 1.2° | 0.6° |
| N28 | C27 | C26 | H17 | 178.2° | 180.0° |
| C27 | N28 | C29 | H19 | 178.8° | 179.7° |
| C10 | C05 | N04 | C03 | 179.4° | 180.0° |
| C10 | C05 | N04 | N12 | 0.2° | 0.1° |
| C05 | C10 | N11 | N12 | 1.7° | 0.0° |
| C10 | C05 | C06 | H9 | 177.3° | 179.9° |
| C05 | C10 | C09 | H12 | 177.4° | 180.0° |
| N04 | C05 | C10 | N11 | 0.9° | 0.1° |
| C05 | N04 | C03 | N12 | 179.5° | 179.9° |
| C05 | N04 | N12 | N11 | 1.3° | 0.1° |
| C05 | N04 | C03 | C02 | 93.6° | 89.9° |
| C05 | N04 | C03 | H7 | 26.0° | 150.0° |
| C05 | N04 | C03 | H8 | 146.7° | 30.1° |
| N04 | C05 | C06 | H9 | 0.1° | 0.1° |
| C10 | N11 | N12 | N04 | 1.8° | 0.0° |
| N11 | C10 | C09 | H12 | 2.2° | 0.3° |
| C24 | C23 | C22 | C30 | 179.6° | 180.0° |
| C24 | C23 | C22 | C21 | 178.8° | 180.0° |
| C23 | C24 | C29 | N28 | 178.2° | 179.7° |
| C24 | C23 | C30 | C31 | 179.2° | 179.7° |
| C24 | C23 | C22 | H4 | 1.2° | 0.0° |
| C24 | C23 | C30 | H5 | 0.8° | 0.2° |
| C23 | C24 | C25 | H16 | 1.1° | 0.1° |
| C23 | C24 | C29 | H19 | 1.8° | 0.0° |
| C29 | C24 | C23 | C22 | 150.3° | 0.0° |
| C24 | C29 | N28 | H19 | 180.0° | 179.8° |
| C29 | C24 | C23 | C30 | 29.3° | 180.0° |
| C29 | C24 | C25 | H16 | 177.3° | 179.8° |
| C23 | C22 | C21 | H4 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 2.6° | 0.1° |
| C22 | C23 | C30 | C31 | 0.4° | 0.3° |
| C23 | C22 | C21 | H3 | 177.4° | 179.7° |
| C22 | C23 | C30 | H5 | 179.6° | 179.8° |
| C21 | C22 | C23 | C30 | 1.6° | 0.0° |
| C22 | C21 | C20 | H3 | 180.0° | 179.8° |
| C22 | C21 | C20 | C31 | 1.6° | 0.2° |
| C22 | C21 | C20 | N13 | 177.8° | 179.7° |
| C29 | N28 | C27 | H18 | 178.9° | 179.7° |
| C03 | N04 | N12 | N11 | 178.4° | 179.9° |
| N04 | C03 | C02 | H7 | 119.6° | 120.0° |
| N04 | C03 | C02 | H8 | 119.7° | 119.9° |
| N04 | C03 | C02 | O01 | 2.6° | 6.4° |
| N04 | C03 | C02 | N13 | 175.7° | 173.7° |
| N04 | C03 | H7 | H8 | 121.1° | 119.9° |
| N12 | N04 | C03 | C02 | 85.9° | 90.0° |
| N12 | N04 | C03 | H7 | 154.5° | 30.1° |
| N12 | N04 | C03 | H8 | 33.8° | 150.1° |
| C23 | C30 | C31 | H5 | 180.0° | 179.4° |
| C23 | C30 | C31 | C20 | 1.4° | 0.6° |
| C30 | C23 | C22 | H4 | 178.4° | 180.0° |
| C23 | C30 | C31 | H6 | 178.6° | 179.4° |
| C21 | C20 | C31 | C30 | 0.4° | 0.5° |
| C21 | C20 | C31 | N13 | 179.4° | 179.9° |
| C21 | C20 | N13 | C02 | 104.3° | 7.6° |
| C21 | C20 | N13 | C14 | 72.3° | 172.4° |
| C20 | C21 | C22 | H4 | 177.4° | 180.0° |
| C21 | C20 | C31 | H6 | 179.6° | 179.5° |
| C03 | C02 | N13 | C20 | 3.1° | 173.7° |
| C03 | C02 | O01 | N13 | 178.4° | 180.0° |
| C03 | C02 | N13 | C14 | 179.5° | 6.3° |
| C02 | C03 | H7 | H8 | 121.1° | 120.0° |
| C30 | C31 | C20 | H6 | 180.0° | 180.0° |
| C30 | C31 | C20 | N13 | 179.8° | 179.4° |
| C31 | C20 | N13 | C02 | 76.3° | 172.5° |
| C31 | C20 | N13 | C14 | 107.1° | 7.5° |
| C31 | C20 | C21 | H3 | 178.4° | 180.0° |
| C20 | C31 | C30 | H5 | 178.6° | 180.0° |
| C20 | N13 | C02 | O01 | 175.3° | 6.4° |
| C20 | N13 | C02 | C14 | 176.3° | 180.0° |
| C20 | N13 | C14 | C15 | 85.5° | 92.5° |
| C20 | N13 | C14 | H1 | 155.1° | 27.5° |
| C20 | N13 | C14 | H2 | 33.9° | 147.4° |
| N13 | C20 | C21 | H3 | 2.2° | 0.1° |
| N13 | C20 | C31 | H6 | 0.2° | 0.6° |
| O01 | C02 | N13 | C14 | 1.0° | 173.6° |
| O01 | C02 | C03 | H7 | 122.3° | 113.6° |
| O01 | C02 | C03 | H8 | 117.0° | 126.3° |
| C02 | N13 | C14 | C15 | 98.1° | 87.4° |
| C02 | N13 | C14 | H1 | 21.3° | 152.5° |
| C02 | N13 | C14 | H2 | 142.4° | 32.6° |
| N13 | C02 | C03 | H7 | 56.1° | 66.3° |
| N13 | C02 | C03 | H8 | 64.6° | 53.7° |
| N13 | C14 | C15 | H1 | 119.4° | 120.0° |
| N13 | C14 | C15 | H2 | 119.4° | 120.0° |
| N13 | C14 | C15 | C16 | 4.4° | 84.3° |
| N13 | C14 | C15 | C19 | 179.5° | 96.0° |
| N13 | C14 | H1 | H2 | 121.8° | 120.0° |
| C14 | C15 | C16 | C19 | 175.7° | 179.7° |
| C14 | C15 | C16 | S17 | 176.9° | 180.0° |
| C14 | C15 | C19 | C18 | 177.4° | 179.8° |
| C15 | C14 | H1 | H2 | 121.8° | 120.0° |
| C14 | C15 | C16 | H13 | 3.1° | 0.0° |
| C14 | C15 | C19 | H15 | 2.6° | 0.0° |
| C15 | C16 | S17 | H13 | 180.0° | 179.9° |
| C16 | C15 | C19 | C18 | 1.3° | 0.5° |
| C15 | C16 | S17 | C18 | 0.6° | 0.0° |
| C16 | C15 | C14 | H1 | 115.0° | 35.7° |
| C16 | C15 | C14 | H2 | 123.8° | 155.7° |
| C16 | C15 | C19 | H15 | 178.7° | 179.7° |
| C19 | C15 | C16 | S17 | 1.2° | 0.3° |
| C15 | C19 | C18 | H15 | 180.0° | 179.8° |
| C15 | C19 | C18 | S17 | 1.0° | 0.4° |
| C19 | C15 | C14 | H1 | 60.1° | 144.0° |
| C19 | C15 | C14 | H2 | 61.1° | 24.1° |
| C19 | C15 | C16 | H13 | 178.8° | 179.8° |
| C15 | C19 | C18 | H14 | 179.0° | 179.8° |
| C16 | S17 | C18 | C19 | 0.2° | 0.2° |
| C16 | S17 | C18 | H14 | 179.8° | 180.0° |
| C19 | C18 | S17 | H14 | 180.0° | 179.8° |
| C18 | S17 | C16 | H13 | 179.4° | 180.0° |
| S17 | C18 | C19 | H15 | 179.0° | 179.8° |
| H3 | C21 | C22 | H4 | 2.6° | 0.3° |
| H5 | C30 | C31 | H6 | 1.4° | 0.0° |
| H9 | C06 | C07 | H10 | 4.6° | 0.2° |
| H10 | C07 | C08 | H11 | 2.9° | 0.2° |
| H11 | C08 | C09 | H12 | 0.8° | 0.2° |
| H14 | C18 | C19 | H15 | 1.0° | 0.0° |
| H16 | C25 | C26 | H17 | 2.6° | 0.1° |
| H17 | C26 | C27 | H18 | 1.8° | 0.1° |






