Y6A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C08 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
C08 | C09 | sing | 1.36Å | 1.36Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
C25 | N26 | sing | 1.35Å | 1.33Å | Aromatic |
C25 | C24 | doub | 1.36Å | 1.36Å | Aromatic |
C10 | C05 | sing | 1.41Å | 1.42Å | Aromatic |
C10 | N11 | sing | 1.35Å | 1.34Å | Aromatic |
N26 | N27 | sing | 1.40Å | 1.36Å | Aromatic |
C05 | N04 | sing | 1.37Å | 1.36Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
N11 | N12 | doub | 1.29Å | 1.34Å | Aromatic |
C24 | C23 | sing | 1.48Å | 1.50Å | |
C24 | C28 | sing | 1.41Å | 1.37Å | Aromatic |
N04 | C03 | sing | 1.47Å | 1.44Å | |
N04 | N12 | sing | 1.40Å | 1.31Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.36Å | Aromatic |
N27 | C28 | doub | 1.31Å | 1.33Å | Aromatic |
C23 | C29 | doub | 1.39Å | 1.43Å | Aromatic |
C03 | C02 | sing | 1.51Å | 1.56Å | |
C20 | N13 | sing | 1.40Å | 1.48Å | |
C20 | C30 | doub | 1.39Å | 1.36Å | Aromatic |
C02 | N13 | sing | 1.35Å | 1.40Å | |
C02 | O01 | doub | 1.21Å | 1.19Å | |
C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
N13 | C14 | sing | 1.47Å | 1.43Å | |
C14 | C15 | sing | 1.51Å | 1.52Å | |
C15 | C19 | sing | 1.39Å | 1.56Å | Aromatic |
C15 | C16 | doub | 1.33Å | 1.41Å | Aromatic |
C19 | C18 | doub | 1.33Å | 1.42Å | Aromatic |
C16 | S17 | sing | 1.76Å | 1.61Å | Aromatic |
C18 | S17 | sing | 1.76Å | 1.73Å | Aromatic |
C03 | H1 | sing | 1.09Å | 1.10Å | |
C03 | H2 | sing | 1.09Å | 1.10Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C07 | H4 | sing | 1.08Å | 1.08Å | |
C08 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C21 | H12 | sing | 1.08Å | 1.08Å | |
C22 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
N26 | H15 | sing | 0.97Å | 1.00Å | |
C28 | H16 | sing | 1.08Å | 1.08Å | |
C29 | H17 | sing | 1.08Å | 1.08Å | |
C30 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C08 | C09 | 122.2° | 120.7° |
C08 | C07 | C06 | 123.9° | 120.4° |
C08 | C07 | H4 | 118.1° | 119.8° |
C07 | C08 | H5 | 118.9° | 119.6° |
C08 | C09 | C10 | 115.6° | 120.0° |
C09 | C08 | H5 | 118.9° | 119.7° |
C08 | C09 | H6 | 122.2° | 120.0° |
C07 | C06 | C05 | 114.4° | 119.7° |
C07 | C06 | H3 | 122.8° | 120.2° |
C06 | C07 | H4 | 118.0° | 119.8° |
C09 | C10 | C05 | 122.8° | 119.2° |
C09 | C10 | N11 | 130.6° | 133.1° |
C10 | C09 | H6 | 122.2° | 120.0° |
C06 | C05 | C10 | 120.7° | 119.9° |
C06 | C05 | N04 | 133.2° | 134.0° |
C05 | C06 | H3 | 122.8° | 120.1° |
N26 | C25 | C24 | 106.1° | 107.6° |
C25 | N26 | N27 | 109.8° | 108.2° |
N26 | C25 | H14 | 127.0° | 126.2° |
C25 | N26 | H15 | 125.1° | 125.9° |
C25 | C24 | C23 | 127.9° | 126.2° |
C25 | C24 | C28 | 109.4° | 107.6° |
C24 | C25 | H14 | 127.0° | 126.2° |
C05 | C10 | N11 | 106.4° | 107.7° |
C10 | C05 | N04 | 105.9° | 106.1° |
C10 | N11 | N12 | 108.9° | 110.3° |
N26 | N27 | C28 | 108.0° | 108.5° |
N27 | N26 | H15 | 125.1° | 125.9° |
C05 | N04 | C03 | 127.5° | 126.8° |
C05 | N04 | N12 | 108.9° | 106.5° |
C21 | C22 | C23 | 117.3° | 120.0° |
C22 | C21 | C20 | 119.8° | 120.0° |
C22 | C21 | H12 | 120.1° | 120.0° |
C21 | C22 | H13 | 121.3° | 120.0° |
C22 | C23 | C24 | 117.8° | 120.1° |
C22 | C23 | C29 | 122.0° | 119.9° |
C23 | C22 | H13 | 121.3° | 120.0° |
N11 | N12 | N04 | 109.8° | 109.5° |
C23 | C24 | C28 | 122.7° | 126.2° |
C24 | C23 | C29 | 120.3° | 120.0° |
C24 | C28 | N27 | 106.7° | 108.1° |
C24 | C28 | H16 | 126.7° | 126.0° |
C03 | N04 | N12 | 123.4° | 126.8° |
N04 | C03 | C02 | 107.0° | 109.4° |
N04 | C03 | H1 | 110.1° | 109.5° |
N04 | C03 | H2 | 110.1° | 109.5° |
C21 | C20 | N13 | 115.8° | 119.9° |
C21 | C20 | C30 | 124.2° | 120.1° |
C20 | C21 | H12 | 120.1° | 120.0° |
N27 | C28 | H16 | 126.6° | 126.0° |
C23 | C29 | C30 | 118.1° | 119.9° |
C23 | C29 | H17 | 120.9° | 120.1° |
C03 | C02 | N13 | 116.8° | 120.0° |
C03 | C02 | O01 | 125.1° | 120.0° |
C02 | C03 | H1 | 110.1° | 109.5° |
C02 | C03 | H2 | 110.1° | 109.5° |
N13 | C20 | C30 | 120.0° | 119.9° |
C20 | N13 | C02 | 122.7° | 120.0° |
C20 | N13 | C14 | 115.7° | 120.0° |
C20 | C30 | C29 | 118.6° | 120.0° |
C20 | C30 | H18 | 120.7° | 119.9° |
N13 | C02 | O01 | 118.0° | 120.0° |
C02 | N13 | C14 | 120.8° | 120.0° |
C30 | C29 | H17 | 121.0° | 120.0° |
C29 | C30 | H18 | 120.7° | 120.0° |
N13 | C14 | C15 | 113.0° | 109.5° |
N13 | C14 | H7 | 108.6° | 109.4° |
N13 | C14 | H8 | 108.6° | 109.5° |
C14 | C15 | C19 | 125.9° | 122.5° |
C14 | C15 | C16 | 120.7° | 122.6° |
C15 | C14 | H7 | 108.6° | 109.4° |
C15 | C14 | H8 | 108.6° | 109.5° |
C19 | C15 | C16 | 113.4° | 114.9° |
C15 | C19 | C18 | 111.8° | 114.9° |
C15 | C19 | H11 | 124.1° | 122.5° |
C15 | C16 | S17 | 106.1° | 109.6° |
C15 | C16 | H9 | 127.0° | 125.2° |
C19 | C18 | S17 | 103.6° | 109.6° |
C19 | C18 | H10 | 128.2° | 125.2° |
C18 | C19 | H11 | 124.1° | 122.6° |
C16 | S17 | C18 | 104.9° | 91.0° |
S17 | C16 | H9 | 126.9° | 125.2° |
S17 | C18 | H10 | 128.2° | 125.2° |
H1 | C03 | H2 | 109.5° | 109.5° |
H7 | C14 | H8 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C08 | C09 | H5 | 180.0° | 179.7° |
C08 | C07 | C06 | H4 | 180.0° | 179.9° |
C07 | C08 | C09 | C10 | 3.7° | 0.5° |
C08 | C07 | C06 | C05 | 4.2° | 0.0° |
C08 | C07 | C06 | H3 | 175.7° | 180.0° |
C07 | C08 | C09 | H6 | 176.3° | 180.0° |
C09 | C08 | C07 | C06 | 3.4° | 0.3° |
C08 | C09 | C10 | H6 | 180.0° | 179.5° |
C08 | C09 | C10 | C05 | 5.4° | 0.5° |
C08 | C09 | C10 | N11 | 179.8° | 179.8° |
C09 | C08 | C07 | H4 | 176.6° | 179.7° |
C07 | C06 | C05 | H3 | 180.0° | 179.9° |
C07 | C06 | C05 | C10 | 5.8° | 0.1° |
C07 | C06 | C05 | N04 | 179.4° | 180.0° |
C06 | C07 | C08 | H5 | 176.6° | 179.9° |
C09 | C10 | C05 | C06 | 6.8° | 0.2° |
C09 | C10 | C05 | N11 | 175.5° | 179.8° |
C09 | C10 | C05 | N04 | 178.1° | 179.8° |
C09 | C10 | N11 | N12 | 178.4° | 179.7° |
C10 | C09 | C08 | H5 | 176.4° | 179.8° |
C06 | C05 | C10 | N04 | 175.1° | 180.0° |
C06 | C05 | C10 | N11 | 177.7° | 180.0° |
C06 | C05 | N04 | C03 | 0.6° | 0.0° |
C06 | C05 | N04 | N12 | 175.0° | 179.9° |
C05 | C06 | C07 | H4 | 175.7° | 180.0° |
N26 | C25 | C24 | H14 | 180.0° | 179.9° |
C25 | N26 | N27 | H15 | 180.0° | 179.9° |
N26 | C25 | C24 | C23 | 179.3° | 180.0° |
N26 | C25 | C24 | C28 | 0.6° | 0.3° |
C25 | N26 | N27 | C28 | 0.3° | 0.3° |
C24 | C25 | N26 | N27 | 0.2° | 0.0° |
C25 | C24 | C23 | C22 | 25.6° | 179.7° |
C25 | C24 | C23 | C28 | 179.9° | 179.7° |
C25 | C24 | C28 | N27 | 0.8° | 0.4° |
C25 | C24 | C23 | C29 | 155.9° | 0.3° |
C24 | C25 | N26 | H15 | 179.8° | 180.0° |
C25 | C24 | C28 | H16 | 179.2° | 179.8° |
C05 | C10 | N11 | N12 | 3.4° | 0.0° |
C10 | C05 | N04 | C03 | 174.9° | 180.0° |
C10 | C05 | N04 | N12 | 0.8° | 0.0° |
C10 | C05 | C06 | H3 | 174.2° | 180.0° |
C05 | C10 | C09 | H6 | 174.6° | 180.0° |
N11 | C10 | C05 | N04 | 2.5° | 0.0° |
C10 | N11 | N12 | N04 | 3.0° | 0.0° |
N11 | C10 | C09 | H6 | 0.2° | 0.3° |
N26 | N27 | C28 | C24 | 0.6° | 0.4° |
N27 | N26 | C25 | H14 | 179.9° | 180.0° |
N26 | N27 | C28 | H16 | 179.4° | 179.8° |
C05 | N04 | N12 | N11 | 1.3° | 0.0° |
C05 | N04 | C03 | N12 | 175.1° | 180.0° |
C05 | N04 | C03 | C02 | 78.1° | 90.0° |
C05 | N04 | C03 | H1 | 41.5° | 150.0° |
C05 | N04 | C03 | H2 | 162.3° | 30.0° |
N04 | C05 | C06 | H3 | 0.6° | 0.1° |
C21 | C22 | C23 | H13 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 179.6° | 180.0° |
C22 | C21 | C20 | H12 | 180.0° | 179.9° |
C21 | C22 | C23 | C29 | 1.1° | 0.0° |
C22 | C21 | C20 | N13 | 178.9° | 180.0° |
C22 | C21 | C20 | C30 | 1.2° | 0.3° |
C22 | C23 | C24 | C29 | 178.5° | 179.9° |
C22 | C23 | C24 | C28 | 154.5° | 0.0° |
C23 | C22 | C21 | C20 | 0.9° | 0.0° |
C22 | C23 | C29 | C30 | 1.5° | 0.2° |
C23 | C22 | C21 | H12 | 179.1° | 179.9° |
C22 | C23 | C29 | H17 | 178.5° | 180.0° |
N11 | N12 | N04 | C03 | 177.2° | 180.0° |
C23 | C24 | C28 | N27 | 179.1° | 179.8° |
C24 | C23 | C29 | C30 | 180.0° | 179.7° |
C24 | C23 | C22 | H13 | 0.4° | 0.1° |
C23 | C24 | C25 | H14 | 0.7° | 0.0° |
C23 | C24 | C28 | H16 | 0.9° | 0.0° |
C24 | C23 | C29 | H17 | 0.0° | 0.1° |
C24 | C28 | N27 | H16 | 180.0° | 179.8° |
C28 | C24 | C23 | C29 | 24.0° | 180.0° |
C28 | C24 | C25 | H14 | 179.5° | 179.8° |
N04 | C03 | C02 | H1 | 119.6° | 120.0° |
N04 | C03 | C02 | H2 | 119.7° | 120.0° |
N04 | C03 | C02 | N13 | 164.3° | 175.4° |
N04 | C03 | C02 | O01 | 18.2° | 4.7° |
N04 | C03 | H1 | H2 | 121.1° | 120.0° |
N12 | N04 | C03 | C02 | 97.0° | 90.0° |
N12 | N04 | C03 | H1 | 143.4° | 30.0° |
N12 | N04 | C03 | H2 | 22.6° | 150.0° |
C21 | C20 | N13 | C30 | 180.0° | 179.7° |
C21 | C20 | N13 | C02 | 105.5° | 171.7° |
C21 | C20 | C30 | C29 | 1.6° | 0.6° |
C21 | C20 | N13 | C14 | 64.6° | 8.2° |
C20 | C21 | C22 | H13 | 179.1° | 179.9° |
C21 | C20 | C30 | H18 | 178.4° | 179.7° |
C28 | N27 | N26 | H15 | 179.7° | 179.7° |
C23 | C29 | C30 | C20 | 1.7° | 0.5° |
C23 | C29 | C30 | H17 | 180.0° | 179.8° |
C29 | C23 | C22 | H13 | 178.9° | 180.0° |
C23 | C29 | C30 | H18 | 178.3° | 179.7° |
C03 | C02 | N13 | C20 | 4.7° | 173.6° |
C03 | C02 | N13 | O01 | 177.7° | 179.9° |
C03 | C02 | N13 | C14 | 174.3° | 6.4° |
C02 | C03 | H1 | H2 | 121.1° | 120.0° |
C20 | N13 | C02 | C14 | 169.6° | 179.9° |
C20 | N13 | C02 | O01 | 177.6° | 6.3° |
N13 | C20 | C30 | C29 | 178.5° | 179.7° |
C20 | N13 | C14 | C15 | 68.1° | 93.7° |
C20 | N13 | C14 | H7 | 171.4° | 146.3° |
C20 | N13 | C14 | H8 | 52.5° | 26.3° |
N13 | C20 | C21 | H12 | 1.1° | 0.1° |
N13 | C20 | C30 | H18 | 1.5° | 0.0° |
C30 | C20 | N13 | C02 | 74.5° | 8.0° |
C20 | C30 | C29 | H18 | 180.0° | 179.7° |
C30 | C20 | N13 | C14 | 115.5° | 172.1° |
C30 | C20 | C21 | H12 | 178.8° | 179.8° |
C20 | C30 | C29 | H17 | 178.3° | 179.7° |
C02 | N13 | C14 | C15 | 121.6° | 86.2° |
N13 | C02 | C03 | H1 | 44.7° | 55.4° |
N13 | C02 | C03 | H2 | 76.0° | 64.7° |
C02 | N13 | C14 | H7 | 1.1° | 33.7° |
C02 | N13 | C14 | H8 | 117.8° | 153.7° |
O01 | C02 | N13 | C14 | 8.0° | 173.6° |
O01 | C02 | C03 | H1 | 137.8° | 124.7° |
O01 | C02 | C03 | H2 | 101.4° | 115.3° |
N13 | C14 | C15 | H7 | 120.6° | 119.9° |
N13 | C14 | C15 | H8 | 120.5° | 120.1° |
N13 | C14 | C15 | C19 | 118.1° | 84.0° |
N13 | C14 | C15 | C16 | 61.9° | 95.7° |
N13 | C14 | H7 | H8 | 118.4° | 120.0° |
C14 | C15 | C19 | C16 | 180.0° | 179.7° |
C14 | C15 | C19 | C18 | 177.1° | 179.7° |
C14 | C15 | C16 | S17 | 177.6° | 179.7° |
C15 | C14 | H7 | H8 | 118.4° | 120.0° |
C14 | C15 | C16 | H9 | 2.4° | 0.3° |
C14 | C15 | C19 | H11 | 2.9° | 0.3° |
C15 | C19 | C18 | H11 | 180.0° | 180.0° |
C19 | C15 | C16 | S17 | 2.4° | 0.0° |
C15 | C19 | C18 | S17 | 1.8° | 0.0° |
C19 | C15 | C14 | H7 | 121.4° | 156.1° |
C19 | C15 | C14 | H8 | 2.5° | 36.1° |
C19 | C15 | C16 | H9 | 177.6° | 180.0° |
C15 | C19 | C18 | H10 | 178.3° | 180.0° |
C16 | C15 | C19 | C18 | 2.9° | 0.0° |
C15 | C16 | S17 | H9 | 180.0° | 180.0° |
C15 | C16 | S17 | C18 | 1.2° | 0.0° |
C16 | C15 | C14 | H7 | 58.6° | 24.3° |
C16 | C15 | C14 | H8 | 177.5° | 144.3° |
C16 | C15 | C19 | H11 | 177.1° | 180.0° |
C19 | C18 | S17 | C16 | 0.4° | 0.0° |
C19 | C18 | S17 | H10 | 180.0° | 180.0° |
C16 | S17 | C18 | H10 | 179.6° | 180.0° |
C18 | S17 | C16 | H9 | 178.7° | 180.0° |
S17 | C18 | C19 | H11 | 178.3° | 180.0° |
H3 | C06 | C07 | H4 | 4.3° | 0.1° |
H4 | C07 | C08 | H5 | 3.4° | 0.0° |
H5 | C08 | C09 | H6 | 3.7° | 0.3° |
H10 | C18 | C19 | H11 | 1.7° | 0.0° |
H12 | C21 | C22 | H13 | 0.9° | 0.0° |
H14 | C25 | N26 | H15 | 0.2° | 0.1° |
H17 | C29 | C30 | H18 | 1.7° | 0.0° |