YOT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O28 | C27 | doub | 1.21Å | 1.24Å | |
C25 | C27 | sing | 1.51Å | 1.50Å | |
C25 | C24 | sing | 1.53Å | 1.52Å | |
C27 | N26 | sing | 1.34Å | 1.38Å | |
N26 | C02 | sing | 1.34Å | 1.37Å | |
C24 | C03 | sing | 1.53Å | 1.53Å | |
C02 | C03 | sing | 1.51Å | 1.51Å | |
C02 | O01 | doub | 1.21Å | 1.23Å | |
C03 | N04 | sing | 1.46Å | 1.45Å | |
O23 | C22 | doub | 1.22Å | 1.22Å | |
N04 | C22 | sing | 1.34Å | 1.36Å | |
N04 | C05 | sing | 1.47Å | 1.46Å | |
C22 | C21 | sing | 1.47Å | 1.48Å | |
C05 | C06 | sing | 1.51Å | 1.50Å | |
C21 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.37Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C08 | N09 | sing | 1.39Å | 1.42Å | |
N09 | C10 | sing | 1.39Å | 1.36Å | |
N11 | C10 | doub | 1.30Å | 1.30Å | Aromatic |
N11 | O12 | sing | 1.41Å | 1.44Å | Aromatic |
C10 | C14 | sing | 1.47Å | 1.47Å | Aromatic |
O12 | C13 | sing | 1.35Å | 1.36Å | Aromatic |
C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
C15 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C18 | H11 | sing | 1.08Å | 1.08Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C25 | H13 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
N09 | H15 | sing | 0.97Å | 1.00Å | |
N26 | H16 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O28 | C27 | C25 | 123.0° | 119.4° |
O28 | C27 | N26 | 120.5° | 119.3° |
C27 | C25 | C24 | 110.7° | 109.2° |
C25 | C27 | N26 | 116.5° | 121.3° |
C27 | C25 | H13 | 109.2° | 109.5° |
C27 | C25 | H14 | 109.2° | 109.6° |
C25 | C24 | C03 | 111.9° | 108.6° |
C25 | C24 | H4 | 108.9° | 109.6° |
C25 | C24 | H5 | 108.9° | 109.7° |
C24 | C25 | H13 | 109.1° | 109.5° |
C24 | C25 | H14 | 109.2° | 109.5° |
C27 | N26 | C02 | 127.2° | 122.6° |
C27 | N26 | H16 | 116.4° | 118.7° |
N26 | C02 | C03 | 117.9° | 121.2° |
N26 | C02 | O01 | 121.7° | 119.4° |
C02 | N26 | H16 | 116.4° | 118.7° |
C24 | C03 | C02 | 113.1° | 109.2° |
C24 | C03 | N04 | 113.5° | 109.5° |
C03 | C24 | H4 | 108.9° | 109.6° |
C03 | C24 | H5 | 108.8° | 109.6° |
C24 | C03 | H6 | 106.8° | 109.6° |
C03 | C02 | O01 | 120.3° | 119.4° |
C02 | C03 | N04 | 108.3° | 109.5° |
C02 | C03 | H6 | 107.0° | 109.5° |
C03 | N04 | C22 | 123.6° | 125.6° |
C03 | N04 | C05 | 122.8° | 125.6° |
N04 | C03 | H6 | 107.8° | 109.6° |
O23 | C22 | N04 | 125.5° | 124.8° |
O23 | C22 | C21 | 128.6° | 124.8° |
C22 | N04 | C05 | 113.5° | 108.8° |
N04 | C22 | C21 | 105.9° | 110.4° |
N04 | C05 | C06 | 102.0° | 106.2° |
N04 | C05 | H7 | 111.3° | 110.1° |
N04 | C05 | H8 | 111.3° | 110.1° |
C22 | C21 | C06 | 108.5° | 108.2° |
C22 | C21 | C20 | 131.3° | 132.3° |
C05 | C06 | C21 | 110.0° | 106.4° |
C05 | C06 | C07 | 129.6° | 133.2° |
C06 | C05 | H7 | 111.3° | 110.1° |
C06 | C05 | H8 | 111.3° | 110.2° |
C06 | C21 | C20 | 120.1° | 119.5° |
C21 | C06 | C07 | 120.5° | 120.4° |
C21 | C20 | C19 | 119.6° | 119.9° |
C21 | C20 | H3 | 120.2° | 120.0° |
C06 | C07 | C08 | 120.1° | 119.9° |
C06 | C07 | H9 | 120.0° | 120.1° |
C20 | C19 | C08 | 120.4° | 120.2° |
C19 | C20 | H3 | 120.2° | 120.1° |
C20 | C19 | H12 | 119.8° | 119.9° |
C07 | C08 | C19 | 119.4° | 120.1° |
C07 | C08 | N09 | 114.9° | 120.0° |
C08 | C07 | H9 | 119.9° | 120.1° |
C19 | C08 | N09 | 125.7° | 120.0° |
C08 | C19 | H12 | 119.8° | 119.9° |
C08 | N09 | C10 | 130.1° | 120.0° |
C08 | N09 | H15 | 115.0° | 119.9° |
N09 | C10 | N11 | 128.0° | 126.4° |
N09 | C10 | C14 | 121.6° | 126.3° |
C10 | N09 | H15 | 115.0° | 120.1° |
C10 | N11 | O12 | 107.6° | 109.7° |
N11 | C10 | C14 | 110.4° | 107.2° |
N11 | O12 | C13 | 107.7° | 109.5° |
C10 | C14 | C13 | 103.9° | 106.4° |
C10 | C14 | C15 | 136.8° | 133.7° |
O12 | C13 | C14 | 110.4° | 107.2° |
O12 | C13 | C18 | 126.9° | 133.4° |
C13 | C14 | C15 | 119.3° | 119.9° |
C14 | C13 | C18 | 122.7° | 119.4° |
C14 | C15 | C16 | 118.6° | 119.8° |
C14 | C15 | H1 | 120.7° | 120.1° |
C13 | C18 | C17 | 117.6° | 119.8° |
C13 | C18 | H11 | 121.2° | 120.1° |
C15 | C16 | C17 | 120.9° | 120.5° |
C16 | C15 | H1 | 120.7° | 120.2° |
C15 | C16 | H10 | 119.6° | 119.7° |
C18 | C17 | C16 | 120.9° | 120.6° |
C18 | C17 | H2 | 119.6° | 119.7° |
C17 | C18 | H11 | 121.2° | 120.1° |
C16 | C17 | H2 | 119.6° | 119.7° |
C17 | C16 | H10 | 119.6° | 119.8° |
H4 | C24 | H5 | 109.4° | 109.6° |
H7 | C05 | H8 | 109.4° | 110.0° |
H13 | C25 | H14 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O28 | C27 | C25 | N26 | 179.1° | 180.0° |
O28 | C27 | C25 | C24 | 141.7° | 150.9° |
O28 | C27 | N26 | C02 | 169.7° | 179.5° |
O28 | C27 | C25 | H13 | 21.6° | 89.2° |
O28 | C27 | C25 | H14 | 98.1° | 31.0° |
O28 | C27 | N26 | H16 | 10.3° | 0.5° |
C27 | C25 | C24 | H13 | 120.2° | 119.8° |
C27 | C25 | C24 | H14 | 120.2° | 120.0° |
C25 | C27 | N26 | C02 | 9.4° | 0.5° |
C27 | C25 | C24 | C03 | 54.8° | 55.6° |
C27 | C25 | C24 | H4 | 65.6° | 175.3° |
C27 | C25 | C24 | H5 | 175.2° | 64.2° |
C27 | C25 | H13 | H14 | 119.4° | 120.2° |
C25 | C27 | N26 | H16 | 170.6° | 179.5° |
C24 | C25 | C27 | N26 | 37.4° | 29.0° |
C25 | C24 | C03 | H4 | 120.4° | 119.7° |
C25 | C24 | C03 | H5 | 120.4° | 119.9° |
C25 | C24 | C03 | C02 | 44.6° | 55.6° |
C25 | C24 | C03 | N04 | 168.4° | 175.5° |
C25 | C24 | H4 | H5 | 118.9° | 120.5° |
C25 | C24 | C03 | H6 | 72.9° | 64.3° |
C24 | C25 | H13 | H14 | 119.4° | 120.2° |
C27 | N26 | C02 | H16 | 180.0° | 180.0° |
C27 | N26 | C02 | C03 | 1.6° | 0.5° |
C27 | N26 | C02 | O01 | 179.4° | 179.4° |
N26 | C27 | C25 | H13 | 157.6° | 90.8° |
N26 | C27 | C25 | H14 | 82.8° | 149.0° |
N26 | C02 | C03 | C24 | 16.5° | 29.1° |
N26 | C02 | C03 | O01 | 179.0° | 180.0° |
N26 | C02 | C03 | N04 | 143.1° | 149.0° |
N26 | C02 | C03 | H6 | 100.9° | 90.8° |
C24 | C03 | C02 | N04 | 126.6° | 119.9° |
C24 | C03 | C02 | H6 | 117.4° | 119.9° |
C24 | C03 | C02 | O01 | 162.5° | 150.8° |
C24 | C03 | N04 | H6 | 118.1° | 120.2° |
C24 | C03 | N04 | C22 | 121.1° | 60.0° |
C24 | C03 | N04 | C05 | 61.1° | 120.0° |
C03 | C24 | H4 | H5 | 118.8° | 120.4° |
C03 | C24 | C25 | H13 | 175.0° | 64.2° |
C03 | C24 | C25 | H14 | 65.4° | 175.6° |
C02 | C03 | N04 | H6 | 115.5° | 120.1° |
C02 | C03 | N04 | C22 | 112.5° | 59.6° |
C02 | C03 | N04 | C05 | 65.3° | 120.3° |
C02 | C03 | C24 | H4 | 75.8° | 175.3° |
C02 | C03 | C24 | H5 | 165.0° | 64.3° |
C03 | C02 | N26 | H16 | 178.4° | 179.4° |
O01 | C02 | C03 | N04 | 35.9° | 31.0° |
O01 | C02 | C03 | H6 | 80.1° | 89.2° |
O01 | C02 | N26 | H16 | 0.6° | 0.6° |
C03 | N04 | C22 | O23 | 1.8° | 0.0° |
C03 | N04 | C22 | C05 | 178.0° | 180.0° |
C03 | N04 | C22 | C21 | 179.7° | 180.0° |
C03 | N04 | C05 | C06 | 179.4° | 180.0° |
N04 | C03 | C24 | H4 | 48.0° | 64.8° |
N04 | C03 | C24 | H5 | 71.2° | 55.6° |
C03 | N04 | C05 | H7 | 60.6° | 60.8° |
C03 | N04 | C05 | H8 | 61.8° | 60.8° |
O23 | C22 | N04 | C21 | 178.5° | 180.0° |
O23 | C22 | N04 | C05 | 179.8° | 180.0° |
O23 | C22 | C21 | C06 | 179.7° | 179.9° |
O23 | C22 | C21 | C20 | 1.2° | 0.0° |
C22 | N04 | C05 | C06 | 1.4° | 0.0° |
N04 | C22 | C21 | C06 | 1.3° | 0.0° |
N04 | C22 | C21 | C20 | 179.6° | 179.9° |
C22 | N04 | C03 | H6 | 3.0° | 179.8° |
C22 | N04 | C05 | H7 | 117.4° | 119.2° |
C22 | N04 | C05 | H8 | 120.2° | 119.3° |
C05 | N04 | C22 | C21 | 1.7° | 0.0° |
N04 | C05 | C06 | H7 | 118.8° | 119.2° |
N04 | C05 | C06 | H8 | 118.8° | 119.2° |
N04 | C05 | C06 | C21 | 0.5° | 0.0° |
N04 | C05 | C06 | C07 | 179.9° | 179.9° |
C05 | N04 | C03 | H6 | 179.2° | 0.2° |
N04 | C05 | H7 | H8 | 123.5° | 121.6° |
C22 | C21 | C06 | C05 | 0.5° | 0.0° |
C22 | C21 | C06 | C20 | 179.2° | 179.9° |
C22 | C21 | C06 | C07 | 179.2° | 179.9° |
C22 | C21 | C20 | C19 | 178.8° | 180.0° |
C22 | C21 | C20 | H3 | 1.3° | 0.2° |
C05 | C06 | C21 | C07 | 179.7° | 179.9° |
C05 | C06 | C21 | C20 | 179.7° | 180.0° |
C05 | C06 | C07 | C08 | 179.3° | 179.9° |
C06 | C05 | H7 | H8 | 123.5° | 121.6° |
C05 | C06 | C07 | H9 | 0.6° | 0.1° |
C06 | C21 | C20 | C19 | 0.3° | 0.1° |
C21 | C06 | C07 | C08 | 0.2° | 0.1° |
C06 | C21 | C20 | H3 | 179.7° | 179.7° |
C21 | C06 | C05 | H7 | 118.3° | 119.2° |
C21 | C06 | C05 | H8 | 119.3° | 119.2° |
C21 | C06 | C07 | H9 | 179.8° | 180.0° |
C20 | C21 | C06 | C07 | 0.0° | 0.1° |
C21 | C20 | C19 | H3 | 180.0° | 179.8° |
C21 | C20 | C19 | C08 | 0.2° | 0.1° |
C21 | C20 | C19 | H12 | 179.8° | 179.8° |
C06 | C07 | C08 | H9 | 180.0° | 180.0° |
C06 | C07 | C08 | C19 | 0.3° | 0.1° |
C06 | C07 | C08 | N09 | 179.8° | 179.9° |
C07 | C06 | C05 | H7 | 61.3° | 60.9° |
C07 | C06 | C05 | H8 | 61.0° | 60.7° |
C20 | C19 | C08 | C07 | 0.0° | 0.2° |
C20 | C19 | C08 | H12 | 180.0° | 179.9° |
C20 | C19 | C08 | N09 | 179.9° | 180.0° |
C07 | C08 | C19 | N09 | 179.9° | 179.8° |
C07 | C08 | N09 | C10 | 176.1° | 29.0° |
C07 | C08 | C19 | H12 | 180.0° | 179.7° |
C07 | C08 | N09 | H15 | 3.9° | 150.9° |
C19 | C08 | N09 | C10 | 3.8° | 150.8° |
C08 | C19 | C20 | H3 | 179.7° | 179.9° |
C19 | C08 | C07 | H9 | 179.7° | 179.9° |
C19 | C08 | N09 | H15 | 176.2° | 29.3° |
C08 | N09 | C10 | H15 | 180.0° | 179.9° |
C08 | N09 | C10 | N11 | 2.2° | 5.8° |
C08 | N09 | C10 | C14 | 178.4° | 174.5° |
N09 | C08 | C07 | H9 | 0.2° | 0.0° |
N09 | C08 | C19 | H12 | 0.1° | 0.2° |
N09 | C10 | N11 | C14 | 179.5° | 179.7° |
N09 | C10 | N11 | O12 | 179.3° | 179.7° |
N09 | C10 | C14 | C13 | 179.3° | 180.0° |
N09 | C10 | C14 | C15 | 0.1° | 0.1° |
C10 | N11 | O12 | C13 | 0.1° | 0.3° |
N11 | C10 | C14 | C13 | 0.2° | 0.2° |
N11 | C10 | C14 | C15 | 179.6° | 179.8° |
N11 | C10 | N09 | H15 | 177.8° | 174.2° |
O12 | N11 | C10 | C14 | 0.2° | 0.0° |
N11 | O12 | C13 | C14 | 0.1° | 0.4° |
N11 | O12 | C13 | C18 | 179.8° | 180.0° |
C10 | C14 | C13 | O12 | 0.2° | 0.4° |
C10 | C14 | C13 | C15 | 179.5° | 180.0° |
C10 | C14 | C13 | C18 | 179.7° | 180.0° |
C10 | C14 | C15 | C16 | 179.6° | 180.0° |
C10 | C14 | C15 | H1 | 0.4° | 0.0° |
C14 | C10 | N09 | H15 | 1.6° | 5.4° |
O12 | C13 | C14 | C18 | 179.9° | 179.6° |
O12 | C13 | C14 | C15 | 179.7° | 179.6° |
O12 | C13 | C18 | C17 | 179.8° | 179.5° |
O12 | C13 | C18 | H11 | 0.2° | 0.5° |
C13 | C14 | C15 | C16 | 0.3° | 0.0° |
C14 | C13 | C18 | C17 | 0.1° | 0.0° |
C13 | C14 | C15 | H1 | 179.7° | 180.0° |
C14 | C13 | C18 | H11 | 179.9° | 180.0° |
C15 | C14 | C13 | C18 | 0.2° | 0.0° |
C14 | C15 | C16 | H1 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.3° | 0.0° |
C14 | C15 | C16 | H10 | 179.7° | 180.0° |
C13 | C18 | C17 | H11 | 180.0° | 180.0° |
C13 | C18 | C17 | C16 | 0.0° | 0.0° |
C13 | C18 | C17 | H2 | 179.9° | 179.9° |
C15 | C16 | C17 | C18 | 0.1° | 0.0° |
C15 | C16 | C17 | H10 | 180.0° | 180.0° |
C15 | C16 | C17 | H2 | 179.8° | 180.0° |
C18 | C17 | C16 | H2 | 180.0° | 179.9° |
C18 | C17 | C16 | H10 | 179.9° | 180.0° |
C17 | C16 | C15 | H1 | 179.8° | 180.0° |
C16 | C17 | C18 | H11 | 180.0° | 180.0° |
H1 | C15 | C16 | H10 | 0.2° | 0.1° |
H2 | C17 | C16 | H10 | 0.2° | 0.1° |
H2 | C17 | C18 | H11 | 0.1° | 0.1° |
H3 | C20 | C19 | H12 | 0.3° | 0.0° |
H4 | C24 | C03 | H6 | 166.7° | 55.4° |
H4 | C24 | C25 | H13 | 54.6° | 55.5° |
H4 | C24 | C25 | H14 | 174.2° | 64.7° |
H5 | C24 | C03 | H6 | 47.5° | 175.9° |
H5 | C24 | C25 | H13 | 64.6° | 175.9° |
H5 | C24 | C25 | H14 | 55.0° | 55.7° |