BT8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C09 | sing | 1.53Å | 1.48Å | |
C10 | C11 | sing | 1.53Å | 1.44Å | |
C13 | N08 | sing | 1.47Å | 1.45Å | |
C13 | C12 | sing | 1.53Å | 1.51Å | |
C15 | C14 | sing | 1.53Å | 1.49Å | |
C15 | O16 | sing | 1.43Å | 1.43Å | |
C17 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
C17 | O16 | sing | 1.36Å | 1.43Å | |
C17 | C18 | sing | 1.39Å | 1.33Å | Aromatic |
C20 | C21 | doub | 1.40Å | 1.34Å | Aromatic |
C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
C20 | C25 | sing | 1.47Å | 1.42Å | Aromatic |
C21 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
C21 | O23 | sing | 1.35Å | 1.38Å | Aromatic |
C28 | C27 | sing | 1.53Å | 1.56Å | |
C01 | C02 | sing | 1.51Å | 1.46Å | |
C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
C02 | N07 | sing | 1.32Å | 1.37Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
C05 | N06 | sing | 1.33Å | 1.39Å | Aromatic |
C05 | N08 | sing | 1.39Å | 1.48Å | |
N06 | N07 | doub | 1.28Å | 1.44Å | Aromatic |
N08 | C09 | sing | 1.47Å | 1.46Å | |
C11 | C12 | sing | 1.53Å | 1.47Å | |
C11 | C14 | sing | 1.53Å | 1.49Å | |
C18 | C19 | doub | 1.37Å | 1.42Å | Aromatic |
O23 | N24 | sing | 1.41Å | 1.37Å | Aromatic |
N24 | C25 | doub | 1.30Å | 1.35Å | Aromatic |
C25 | O26 | sing | 1.36Å | 1.38Å | |
O26 | C27 | sing | 1.43Å | 1.38Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å | |
C28 | H28B | sing | 1.09Å | 1.10Å | |
C01 | H01 | sing | 1.09Å | 1.10Å | |
C01 | H01A | sing | 1.09Å | 1.10Å | |
C01 | H01B | sing | 1.09Å | 1.10Å | |
C03 | H03 | sing | 1.08Å | 1.08Å | |
C04 | H04 | sing | 1.08Å | 1.08Å | |
C09 | H09 | sing | 1.09Å | 1.10Å | |
C09 | H09A | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C09 | C10 | C11 | 101.2° | 109.3° |
C10 | C09 | N08 | 104.9° | 109.5° |
C09 | C10 | H10 | 111.5° | 109.5° |
C09 | C10 | H10A | 111.5° | 109.5° |
C10 | C09 | H09 | 110.6° | 109.4° |
C10 | C09 | H09A | 110.6° | 109.4° |
C10 | C11 | C12 | 113.0° | 109.1° |
C10 | C11 | C14 | 108.2° | 109.5° |
C11 | C10 | H10 | 111.5° | 109.5° |
C11 | C10 | H10A | 111.5° | 109.5° |
C10 | C11 | H11 | 107.1° | 109.5° |
N08 | C13 | C12 | 111.7° | 109.6° |
C13 | N08 | C05 | 111.7° | 111.0° |
C13 | N08 | C09 | 109.5° | 111.2° |
N08 | C13 | H13 | 108.9° | 109.4° |
N08 | C13 | H13A | 108.9° | 109.5° |
C13 | C12 | C11 | 118.4° | 109.3° |
C12 | C13 | H13 | 108.9° | 109.5° |
C12 | C13 | H13A | 108.9° | 109.5° |
C13 | C12 | H12 | 107.2° | 109.5° |
C13 | C12 | H12A | 107.2° | 109.5° |
C14 | C15 | O16 | 116.4° | 109.5° |
C15 | C14 | C11 | 112.0° | 109.4° |
C14 | C15 | H15 | 107.7° | 109.5° |
C14 | C15 | H15A | 107.7° | 109.5° |
C15 | C14 | H14 | 108.8° | 109.5° |
C15 | C14 | H14A | 108.8° | 109.5° |
C15 | O16 | C17 | 116.6° | 117.0° |
O16 | C15 | H15 | 107.7° | 109.5° |
O16 | C15 | H15A | 107.7° | 109.4° |
C22 | C17 | O16 | 123.2° | 119.8° |
C22 | C17 | C18 | 120.8° | 120.5° |
C17 | C22 | C21 | 119.9° | 119.7° |
C17 | C22 | H22 | 120.0° | 120.1° |
O16 | C17 | C18 | 116.0° | 119.7° |
C17 | C18 | C19 | 117.9° | 120.4° |
C17 | C18 | H18 | 121.0° | 119.8° |
C21 | C20 | C19 | 120.0° | 120.0° |
C21 | C20 | C25 | 108.1° | 106.4° |
C20 | C21 | C22 | 119.0° | 119.5° |
C20 | C21 | O23 | 106.8° | 107.2° |
C19 | C20 | C25 | 131.9° | 133.6° |
C20 | C19 | C18 | 122.4° | 119.9° |
C20 | C19 | H19 | 118.8° | 120.1° |
C20 | C25 | N24 | 108.3° | 107.3° |
C20 | C25 | O26 | 125.1° | 126.4° |
C22 | C21 | O23 | 134.2° | 133.3° |
C21 | C22 | H22 | 120.0° | 120.1° |
C21 | O23 | N24 | 110.3° | 109.4° |
C28 | C27 | O26 | 117.1° | 109.5° |
C27 | C28 | H28 | 109.5° | 109.5° |
C27 | C28 | H28A | 109.5° | 109.5° |
C27 | C28 | H28B | 109.5° | 109.4° |
C28 | C27 | H27 | 107.5° | 109.4° |
C28 | C27 | H27A | 107.5° | 109.5° |
C01 | C02 | C03 | 112.2° | 120.0° |
C01 | C02 | N07 | 125.9° | 120.0° |
C02 | C01 | H01 | 109.5° | 109.4° |
C02 | C01 | H01A | 109.5° | 109.5° |
C02 | C01 | H01B | 109.5° | 109.5° |
C03 | C02 | N07 | 121.9° | 120.0° |
C02 | C03 | C04 | 118.1° | 118.1° |
C02 | C03 | H03 | 121.0° | 121.0° |
C02 | N07 | N06 | 118.9° | 122.3° |
C03 | C04 | C05 | 121.4° | 117.9° |
C04 | C03 | H03 | 121.0° | 121.0° |
C03 | C04 | H04 | 119.3° | 121.1° |
C04 | C05 | N06 | 119.7° | 119.7° |
C04 | C05 | N08 | 115.0° | 120.1° |
C05 | C04 | H04 | 119.3° | 121.1° |
N06 | C05 | N08 | 125.2° | 120.1° |
C05 | N06 | N07 | 120.0° | 122.0° |
C05 | N08 | C09 | 133.7° | 111.0° |
N08 | C09 | H09 | 110.6° | 109.5° |
N08 | C09 | H09A | 110.6° | 109.5° |
C12 | C11 | C14 | 114.8° | 109.5° |
C12 | C11 | H11 | 106.7° | 109.5° |
C11 | C12 | H12 | 107.2° | 109.5° |
C11 | C12 | H12A | 107.2° | 109.5° |
C14 | C11 | H11 | 106.6° | 109.6° |
C11 | C14 | H14 | 108.8° | 109.4° |
C11 | C14 | H14A | 108.8° | 109.5° |
C19 | C18 | H18 | 121.1° | 119.8° |
C18 | C19 | H19 | 118.8° | 120.1° |
O23 | N24 | C25 | 106.5° | 109.7° |
N24 | C25 | O26 | 126.6° | 126.3° |
C25 | O26 | C27 | 117.3° | 117.0° |
O26 | C27 | H27 | 107.6° | 109.5° |
O26 | C27 | H27A | 107.5° | 109.5° |
H10 | C10 | H10A | 109.5° | 109.5° |
H13 | C13 | H13A | 109.5° | 109.5° |
H15 | C15 | H15A | 109.5° | 109.4° |
H28 | C28 | H28A | 109.5° | 109.5° |
H28 | C28 | H28B | 109.4° | 109.5° |
H28A | C28 | H28B | 109.4° | 109.4° |
H01 | C01 | H01A | 109.4° | 109.5° |
H01 | C01 | H01B | 109.5° | 109.5° |
H01A | C01 | H01B | 109.5° | 109.5° |
H09 | C09 | H09A | 109.5° | 109.4° |
H12 | C12 | H12A | 109.5° | 109.5° |
H14 | C14 | H14A | 109.5° | 109.5° |
H27 | C27 | H27A | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C09 | C10 | C11 | H10 | 118.6° | 119.9° |
C09 | C10 | C11 | H10A | 118.7° | 120.0° |
C10 | C09 | N08 | C13 | 73.6° | 61.7° |
C10 | C09 | N08 | C05 | 134.7° | 174.1° |
C10 | C09 | N08 | H09 | 119.3° | 120.0° |
C10 | C09 | N08 | H09A | 119.3° | 120.0° |
C09 | C10 | C11 | C12 | 59.3° | 57.6° |
C09 | C10 | C11 | C14 | 172.4° | 177.5° |
C09 | C10 | H10 | H10A | 123.9° | 120.1° |
C10 | C09 | H09 | H09A | 122.1° | 119.9° |
C09 | C10 | C11 | H11 | 57.9° | 62.2° |
C10 | C11 | C12 | C13 | 34.2° | 57.6° |
C10 | C11 | C14 | C15 | 88.9° | 175.0° |
C11 | C10 | C09 | N08 | 80.3° | 59.2° |
C10 | C11 | C12 | C14 | 124.8° | 119.9° |
C10 | C11 | C12 | H11 | 117.4° | 119.9° |
C10 | C11 | C14 | H11 | 114.8° | 120.2° |
C11 | C10 | H10 | H10A | 123.9° | 120.1° |
C11 | C10 | C09 | H09 | 39.0° | 60.9° |
C11 | C10 | C09 | H09A | 160.4° | 179.2° |
C10 | C11 | C12 | H12 | 155.4° | 177.6° |
C10 | C11 | C12 | H12A | 87.1° | 62.3° |
C10 | C11 | C14 | H14 | 31.4° | 55.0° |
C10 | C11 | C14 | H14A | 150.7° | 65.0° |
N08 | C13 | C12 | H13 | 120.3° | 120.0° |
N08 | C13 | C12 | H13A | 120.3° | 120.0° |
C13 | N08 | C05 | C04 | 74.9° | 180.0° |
C13 | N08 | C05 | N06 | 108.7° | 0.0° |
C13 | N08 | C05 | C09 | 151.3° | 124.2° |
N08 | C13 | C12 | C11 | 23.5° | 59.2° |
N08 | C13 | H13 | H13A | 118.9° | 120.0° |
C13 | N08 | C09 | H09 | 45.7° | 58.3° |
C13 | N08 | C09 | H09A | 167.1° | 178.3° |
N08 | C13 | C12 | H12 | 144.8° | 179.1° |
N08 | C13 | C12 | H12A | 97.7° | 60.8° |
C12 | C13 | N08 | C05 | 159.3° | 174.2° |
C12 | C13 | N08 | C09 | 42.3° | 61.7° |
C13 | C12 | C11 | H12 | 121.3° | 120.0° |
C13 | C12 | C11 | H12A | 121.3° | 119.9° |
C13 | C12 | C11 | C14 | 158.9° | 177.5° |
C12 | C13 | H13 | H13A | 119.0° | 120.0° |
C13 | C12 | C11 | H11 | 83.3° | 62.2° |
C13 | C12 | H12 | H12A | 116.0° | 120.1° |
C14 | C15 | O16 | H15 | 121.0° | 120.1° |
C14 | C15 | O16 | H15A | 121.0° | 120.0° |
C14 | C15 | O16 | C17 | 152.9° | 180.0° |
C15 | C14 | C11 | C12 | 143.8° | 65.3° |
C15 | C14 | C11 | H14 | 120.4° | 120.0° |
C15 | C14 | C11 | H14A | 120.4° | 120.0° |
C14 | C15 | H15 | H15A | 116.9° | 120.0° |
C15 | C14 | C11 | H11 | 25.9° | 54.8° |
C15 | C14 | H14 | H14A | 118.8° | 120.0° |
C15 | O16 | C17 | C22 | 86.7° | 180.0° |
C15 | O16 | C17 | C18 | 92.9° | 0.3° |
O16 | C15 | C14 | C11 | 54.2° | 180.0° |
O16 | C15 | H15 | H15A | 116.9° | 119.9° |
O16 | C15 | C14 | H14 | 66.2° | 60.1° |
O16 | C15 | C14 | H14A | 174.6° | 60.0° |
C22 | C17 | O16 | C18 | 179.6° | 179.8° |
C17 | C22 | C21 | C20 | 0.2° | 0.4° |
C17 | C22 | C21 | H22 | 180.0° | 179.9° |
C17 | C22 | C21 | O23 | 178.1° | 179.9° |
C22 | C17 | C18 | C19 | 0.7° | 0.0° |
C22 | C17 | C18 | H18 | 179.3° | 180.0° |
O16 | C17 | C22 | C21 | 179.8° | 180.0° |
O16 | C17 | C18 | C19 | 179.7° | 179.8° |
C17 | O16 | C15 | H15 | 86.2° | 59.9° |
C17 | O16 | C15 | H15A | 31.9° | 60.0° |
O16 | C17 | C22 | H22 | 0.1° | 0.0° |
O16 | C17 | C18 | H18 | 0.3° | 0.3° |
C17 | C18 | C19 | C20 | 1.1° | 0.1° |
C18 | C17 | C22 | C21 | 0.2° | 0.2° |
C17 | C18 | C19 | H18 | 180.0° | 179.9° |
C18 | C17 | C22 | H22 | 179.8° | 179.7° |
C17 | C18 | C19 | H19 | 178.9° | 179.7° |
C21 | C20 | C19 | C25 | 179.0° | 179.3° |
C20 | C21 | C22 | O23 | 178.0° | 179.4° |
C21 | C20 | C19 | C18 | 1.1° | 0.3° |
C20 | C21 | O23 | N24 | 0.3° | 0.1° |
C21 | C20 | C25 | N24 | 0.1° | 0.8° |
C21 | C20 | C25 | O26 | 179.1° | 180.0° |
C20 | C21 | C22 | H22 | 179.8° | 179.5° |
C21 | C20 | C19 | H19 | 178.9° | 179.9° |
C19 | C20 | C21 | C22 | 0.6° | 0.5° |
C19 | C20 | C21 | O23 | 179.1° | 180.0° |
C20 | C19 | C18 | H19 | 180.0° | 179.6° |
C19 | C20 | C25 | N24 | 179.1° | 179.8° |
C19 | C20 | C25 | O26 | 0.0° | 0.6° |
C20 | C19 | C18 | H18 | 178.9° | 180.0° |
C25 | C20 | C21 | C22 | 178.6° | 180.0° |
C25 | C20 | C21 | O23 | 0.1° | 0.5° |
C25 | C20 | C19 | C18 | 177.9° | 179.6° |
C20 | C25 | N24 | O23 | 0.2° | 0.9° |
C20 | C25 | N24 | O26 | 179.1° | 179.1° |
C20 | C25 | O26 | C27 | 138.5° | 180.0° |
C25 | C20 | C19 | H19 | 2.1° | 0.7° |
C22 | C21 | O23 | N24 | 178.4° | 179.4° |
C21 | O23 | N24 | C25 | 0.3° | 0.6° |
O23 | C21 | C22 | H22 | 1.8° | 0.1° |
C28 | C27 | O26 | C25 | 168.2° | 179.9° |
C28 | C27 | O26 | H27 | 121.1° | 120.0° |
C28 | C27 | O26 | H27A | 121.1° | 120.0° |
C27 | C28 | H28 | H28A | 120.0° | 120.0° |
C27 | C28 | H28 | H28B | 120.0° | 120.0° |
C27 | C28 | H28A | H28B | 120.0° | 119.9° |
C28 | C27 | H27 | H27A | 116.5° | 120.0° |
C01 | C02 | C03 | N07 | 179.7° | 179.7° |
C01 | C02 | C03 | C04 | 179.3° | 180.0° |
C01 | C02 | N07 | N06 | 179.1° | 179.8° |
C02 | C01 | H01 | H01A | 120.0° | 120.0° |
C02 | C01 | H01 | H01B | 120.0° | 120.0° |
C02 | C01 | H01A | H01B | 120.0° | 120.0° |
C01 | C02 | C03 | H03 | 0.7° | 0.1° |
C02 | C03 | C04 | H03 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.8° | 0.0° |
C03 | C02 | N07 | N06 | 0.5° | 0.5° |
C03 | C02 | C01 | H01 | 179.6° | 90.0° |
C03 | C02 | C01 | H01A | 59.7° | 150.0° |
C03 | C02 | C01 | H01B | 60.3° | 30.0° |
C02 | C03 | C04 | H04 | 179.3° | 180.0° |
N07 | C02 | C03 | C04 | 0.3° | 0.3° |
C02 | N07 | N06 | C05 | 0.5° | 0.5° |
N07 | C02 | C01 | H01 | 0.0° | 90.3° |
N07 | C02 | C01 | H01A | 120.0° | 29.7° |
N07 | C02 | C01 | H01B | 120.0° | 149.7° |
N07 | C02 | C03 | H03 | 179.6° | 179.8° |
C03 | C04 | C05 | H04 | 180.0° | 180.0° |
C03 | C04 | C05 | N06 | 1.7° | 0.0° |
C03 | C04 | C05 | N08 | 178.3° | 180.0° |
C04 | C05 | N06 | N08 | 176.2° | 180.0° |
C04 | C05 | N06 | N07 | 1.5° | 0.2° |
C04 | C05 | N08 | C09 | 76.3° | 55.8° |
C05 | C04 | C03 | H03 | 179.3° | 180.0° |
N06 | C05 | N08 | C09 | 100.0° | 124.2° |
N06 | C05 | C04 | H04 | 178.3° | 180.0° |
N08 | C05 | N06 | N07 | 177.7° | 179.8° |
C05 | N08 | C13 | H13 | 80.4° | 65.8° |
C05 | N08 | C13 | H13A | 39.0° | 54.1° |
N08 | C05 | C04 | H04 | 1.7° | 0.0° |
C05 | N08 | C09 | H09 | 106.0° | 65.9° |
C05 | N08 | C09 | H09A | 15.4° | 54.1° |
N08 | C09 | C10 | H10 | 38.4° | 60.8° |
N08 | C09 | C10 | H10A | 161.1° | 179.1° |
C09 | N08 | C13 | H13 | 78.0° | 58.3° |
C09 | N08 | C13 | H13A | 162.7° | 178.2° |
N08 | C09 | H09 | H09A | 122.1° | 120.0° |
C12 | C11 | C14 | H11 | 117.9° | 120.2° |
C12 | C11 | C10 | H10 | 59.3° | 62.3° |
C12 | C11 | C10 | H10A | 178.0° | 177.6° |
C11 | C12 | C13 | H13 | 96.8° | 60.8° |
C11 | C12 | C13 | H13A | 143.8° | 179.2° |
C11 | C12 | H12 | H12A | 115.9° | 120.1° |
C12 | C11 | C14 | H14 | 95.9° | 174.7° |
C12 | C11 | C14 | H14A | 23.4° | 54.7° |
C14 | C11 | C10 | H10 | 69.0° | 57.6° |
C14 | C11 | C10 | H10A | 53.7° | 62.5° |
C11 | C14 | C15 | H15 | 66.8° | 60.0° |
C11 | C14 | C15 | H15A | 175.2° | 60.0° |
C14 | C11 | C12 | H12 | 79.8° | 62.5° |
C14 | C11 | C12 | H12A | 37.7° | 57.6° |
C11 | C14 | H14 | H14A | 118.9° | 120.0° |
O23 | N24 | C25 | O26 | 178.9° | 180.0° |
N24 | C25 | O26 | C27 | 40.6° | 1.0° |
C25 | O26 | C27 | H27 | 47.1° | 60.0° |
C25 | O26 | C27 | H27A | 70.7° | 60.0° |
O26 | C27 | C28 | H28 | 180.0° | 60.0° |
O26 | C27 | C28 | H28A | 60.0° | 60.1° |
O26 | C27 | C28 | H28B | 60.0° | 180.0° |
O26 | C27 | H27 | H27A | 116.6° | 120.0° |
H10 | C10 | C09 | H09 | 157.7° | 179.2° |
H10 | C10 | C09 | H09A | 80.9° | 59.3° |
H10 | C10 | C11 | H11 | 176.5° | 177.8° |
H10A | C10 | C09 | H09 | 79.6° | 59.1° |
H10A | C10 | C09 | H09A | 41.8° | 60.8° |
H10A | C10 | C11 | H11 | 60.8° | 57.7° |
H13 | C13 | C12 | H12 | 24.5° | 59.1° |
H13 | C13 | C12 | H12A | 141.9° | 179.2° |
H13A | C13 | C12 | H12 | 94.9° | 60.9° |
H13A | C13 | C12 | H12A | 22.6° | 59.3° |
H15 | C15 | C14 | H14 | 172.9° | 60.0° |
H15 | C15 | C14 | H14A | 53.6° | 180.0° |
H15A | C15 | C14 | H14 | 54.8° | 180.0° |
H15A | C15 | C14 | H14A | 64.4° | 60.0° |
H28 | C28 | H28A | H28B | 119.9° | 120.0° |
H28 | C28 | C27 | H27 | 58.9° | 60.0° |
H28 | C28 | C27 | H27A | 58.9° | NaN° |
H28A | C28 | C27 | H27 | 61.2° | 180.0° |
H28A | C28 | C27 | H27A | 178.9° | 59.9° |
H28B | C28 | C27 | H27 | 178.9° | 60.0° |
H28B | C28 | C27 | H27A | 61.1° | 60.0° |
H01 | C01 | H01A | H01B | 120.0° | 120.0° |
H03 | C03 | C04 | H04 | 0.7° | 0.0° |
H11 | C11 | C12 | H12 | 38.0° | 57.7° |
H11 | C11 | C12 | H12A | 155.5° | 177.8° |
H11 | C11 | C14 | H14 | 146.3° | 65.1° |
H11 | C11 | C14 | H14A | 94.5° | 174.8° |
H18 | C18 | C19 | H19 | 1.1° | 0.4° |