IGW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
C02 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
C03 | N04 | doub | 1.31Å | 1.34Å | Aromatic |
C01 | N05 | sing | 1.36Å | 1.33Å | Aromatic |
N04 | N05 | sing | 1.40Å | 1.36Å | Aromatic |
C06 | C07 | sing | 1.41Å | 1.46Å | Aromatic |
C07 | C08 | doub | 1.35Å | 1.45Å | Aromatic |
C06 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.52Å | Aromatic |
C08 | N11 | sing | 1.36Å | 1.45Å | Aromatic |
C10 | N11 | sing | 1.37Å | 1.39Å | Aromatic |
N11 | N12 | sing | 1.40Å | 1.39Å | Aromatic |
N12 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
C10 | N14 | doub | 1.33Å | 1.37Å | Aromatic |
C13 | N14 | sing | 1.33Å | 1.40Å | Aromatic |
C13 | C15 | sing | 1.48Å | 1.45Å | |
C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C06 | N21 | sing | 1.39Å | 1.45Å | |
C01 | C22 | sing | 1.47Å | 1.49Å | |
N21 | C22 | sing | 1.35Å | 1.40Å | |
C22 | O23 | doub | 1.22Å | 1.20Å | |
N05 | C24 | sing | 1.46Å | 1.48Å | |
C02 | C25 | sing | 1.48Å | 1.52Å | |
C25 | N26 | sing | 1.35Å | 1.42Å | |
C25 | O27 | doub | 1.22Å | 1.19Å | |
N26 | C28 | sing | 1.47Å | 1.45Å | |
N26 | C29 | sing | 1.47Å | 1.43Å | |
C29 | C30 | sing | 1.53Å | 1.50Å | |
C30 | F31 | sing | 1.40Å | 1.36Å | |
C07 | H33 | sing | 1.08Å | 1.08Å | |
C16 | H36 | sing | 1.08Å | 1.08Å | |
C17 | H37 | sing | 1.08Å | 1.08Å | |
C18 | H38 | sing | 1.08Å | 1.08Å | |
C19 | H39 | sing | 1.08Å | 1.08Å | |
C20 | H40 | sing | 1.08Å | 1.08Å | |
C24 | H43 | sing | 1.09Å | 1.10Å | |
C24 | H42 | sing | 1.09Å | 1.10Å | |
C24 | H44 | sing | 1.09Å | 1.10Å | |
C28 | H47 | sing | 1.09Å | 1.10Å | |
C28 | H45 | sing | 1.09Å | 1.10Å | |
C28 | H46 | sing | 1.09Å | 1.10Å | |
C03 | H32 | sing | 1.08Å | 1.08Å | |
C08 | H34 | sing | 1.08Å | 1.08Å | |
C09 | H35 | sing | 1.08Å | 1.08Å | |
N21 | H41 | sing | 0.97Å | 1.00Å | |
C29 | H48 | sing | 1.09Å | 1.10Å | |
C29 | H49 | sing | 1.09Å | 1.10Å | |
C30 | H51 | sing | 1.09Å | 1.10Å | |
C30 | H50 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 105.9° | 107.2° |
C02 | C01 | N05 | 108.6° | 107.0° |
C02 | C01 | C22 | 130.5° | 126.5° |
C01 | C02 | C25 | 131.4° | 126.4° |
C02 | C03 | N04 | 108.0° | 108.5° |
C03 | C02 | C25 | 122.6° | 126.4° |
C02 | C03 | H32 | 126.0° | 125.8° |
C03 | N04 | N05 | 109.5° | 109.2° |
N04 | C03 | H32 | 126.0° | 125.7° |
C01 | N05 | N04 | 107.9° | 108.1° |
N05 | C01 | C22 | 120.7° | 126.5° |
C01 | N05 | C24 | 123.9° | 125.9° |
N04 | N05 | C24 | 128.1° | 126.0° |
C06 | C07 | C08 | 121.8° | 120.1° |
C07 | C06 | C09 | 122.9° | 119.3° |
C07 | C06 | N21 | 114.4° | 120.3° |
C06 | C07 | H33 | 119.1° | 120.0° |
C07 | C08 | N11 | 115.3° | 120.9° |
C08 | C07 | H33 | 119.1° | 119.9° |
C07 | C08 | H34 | 122.3° | 119.5° |
C06 | C09 | C10 | 114.8° | 119.1° |
C09 | C06 | N21 | 122.4° | 120.3° |
C06 | C09 | H35 | 122.6° | 120.4° |
C09 | C10 | N11 | 122.5° | 119.8° |
C09 | C10 | N14 | 130.6° | 132.6° |
C10 | C09 | H35 | 122.6° | 120.5° |
C08 | N11 | C10 | 122.5° | 120.8° |
C08 | N11 | N12 | 126.8° | 132.9° |
N11 | C08 | H34 | 122.3° | 119.6° |
C10 | N11 | N12 | 110.6° | 106.3° |
N11 | C10 | N14 | 106.8° | 107.6° |
N11 | N12 | C13 | 104.0° | 107.1° |
N12 | C13 | N14 | 113.1° | 109.4° |
N12 | C13 | C15 | 118.9° | 125.3° |
C10 | N14 | C13 | 105.4° | 109.6° |
N14 | C13 | C15 | 127.8° | 125.3° |
C13 | C15 | C16 | 118.5° | 120.2° |
C13 | C15 | C20 | 117.2° | 120.1° |
C15 | C16 | C17 | 120.8° | 119.9° |
C16 | C15 | C20 | 123.9° | 119.7° |
C15 | C16 | H36 | 119.6° | 120.0° |
C16 | C17 | C18 | 117.7° | 120.1° |
C17 | C16 | H36 | 119.6° | 120.1° |
C16 | C17 | H37 | 121.1° | 120.0° |
C17 | C18 | C19 | 120.2° | 120.2° |
C18 | C17 | H37 | 121.1° | 119.9° |
C17 | C18 | H38 | 119.9° | 119.8° |
C18 | C19 | C20 | 123.0° | 120.1° |
C19 | C18 | H38 | 119.9° | 119.9° |
C18 | C19 | H39 | 118.5° | 119.9° |
C15 | C20 | C19 | 114.0° | 119.9° |
C15 | C20 | H40 | 123.0° | 120.1° |
C20 | C19 | H39 | 118.5° | 120.0° |
C19 | C20 | H40 | 123.0° | 120.0° |
C06 | N21 | C22 | 121.6° | 120.0° |
C06 | N21 | H41 | 119.2° | 120.0° |
C01 | C22 | N21 | 113.4° | 120.0° |
C01 | C22 | O23 | 126.0° | 120.1° |
N21 | C22 | O23 | 119.9° | 120.0° |
C22 | N21 | H41 | 119.2° | 120.0° |
N05 | C24 | H43 | 109.5° | 109.4° |
N05 | C24 | H42 | 109.4° | 109.5° |
N05 | C24 | H44 | 109.5° | 109.5° |
C02 | C25 | N26 | 126.8° | 120.0° |
C02 | C25 | O27 | 121.5° | 120.0° |
N26 | C25 | O27 | 111.6° | 120.0° |
C25 | N26 | C28 | 112.6° | 120.0° |
C25 | N26 | C29 | 122.2° | 120.1° |
C28 | N26 | C29 | 125.1° | 120.0° |
N26 | C28 | H47 | 109.5° | 109.5° |
N26 | C28 | H45 | 109.5° | 109.4° |
N26 | C28 | H46 | 109.5° | 109.4° |
N26 | C29 | C30 | 113.5° | 109.4° |
N26 | C29 | H48 | 108.4° | 109.5° |
N26 | C29 | H49 | 108.4° | 109.4° |
C29 | C30 | F31 | 111.8° | 109.4° |
C30 | C29 | H48 | 108.5° | 109.5° |
C30 | C29 | H49 | 108.5° | 109.5° |
C29 | C30 | H51 | 108.9° | 109.5° |
C29 | C30 | H50 | 108.9° | 109.5° |
F31 | C30 | H51 | 108.9° | 109.5° |
F31 | C30 | H50 | 108.9° | 109.4° |
H43 | C24 | H42 | 109.5° | 109.5° |
H43 | C24 | H44 | 109.4° | 109.4° |
H42 | C24 | H44 | 109.5° | 109.5° |
H47 | C28 | H45 | 109.5° | 109.5° |
H47 | C28 | H46 | 109.5° | 109.5° |
H45 | C28 | H46 | 109.4° | 109.5° |
H48 | C29 | H49 | 109.5° | 109.5° |
H51 | C30 | H50 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C25 | 178.2° | 180.0° |
C01 | C02 | C03 | N04 | 1.5° | 0.0° |
C02 | C01 | N05 | C22 | 174.7° | 179.8° |
C02 | C01 | N05 | N04 | 3.0° | 0.0° |
C02 | C01 | C22 | N21 | 32.5° | 91.3° |
C02 | C01 | C22 | O23 | 156.9° | 88.6° |
C02 | C01 | N05 | C24 | 179.9° | 180.0° |
C01 | C02 | C25 | N26 | 126.1° | 146.4° |
C01 | C02 | C25 | O27 | 56.2° | 33.6° |
C01 | C02 | C03 | H32 | 178.5° | 180.0° |
C02 | C03 | N04 | H32 | 180.0° | 180.0° |
C03 | C02 | C01 | N05 | 2.8° | 0.0° |
C02 | C03 | N04 | N05 | 0.3° | 0.0° |
C03 | C02 | C01 | C22 | 176.8° | 179.8° |
C03 | C02 | C25 | N26 | 51.6° | 33.5° |
C03 | C02 | C25 | O27 | 126.1° | 146.4° |
C03 | N04 | N05 | C01 | 2.1° | 0.0° |
C03 | N04 | N05 | C24 | 179.0° | 180.0° |
N04 | C03 | C02 | C25 | 179.7° | 180.0° |
C01 | N05 | N04 | C24 | 176.9° | 180.0° |
N05 | C01 | C22 | N21 | 140.9° | 88.4° |
N05 | C01 | C22 | O23 | 29.8° | 91.7° |
N05 | C01 | C02 | C25 | 179.2° | 180.0° |
C01 | N05 | C24 | H43 | 176.4° | 94.9° |
C01 | N05 | C24 | H42 | 56.4° | 145.1° |
C01 | N05 | C24 | H44 | 63.6° | 25.0° |
N04 | N05 | C01 | C22 | 177.7° | 179.8° |
N04 | N05 | C24 | H43 | 0.0° | 85.1° |
N04 | N05 | C24 | H42 | 120.0° | 34.9° |
N04 | N05 | C24 | H44 | 120.0° | 155.0° |
N05 | N04 | C03 | H32 | 179.7° | 180.0° |
C06 | C07 | C08 | H33 | 180.0° | 179.9° |
C07 | C06 | C09 | N21 | 174.0° | 179.6° |
C07 | C06 | C09 | C10 | 4.2° | 0.1° |
C06 | C07 | C08 | N11 | 0.1° | 0.0° |
C07 | C06 | N21 | C22 | 169.2° | 7.1° |
C06 | C07 | C08 | H34 | 179.9° | 180.0° |
C07 | C06 | C09 | H35 | 175.8° | 179.9° |
C07 | C06 | N21 | H41 | 10.8° | 173.0° |
C08 | C07 | C06 | C09 | 2.8° | 0.1° |
C07 | C08 | N11 | H34 | 180.0° | 180.0° |
C07 | C08 | N11 | C10 | 1.1° | 0.0° |
C07 | C08 | N11 | N12 | 176.0° | 180.0° |
C08 | C07 | C06 | N21 | 177.3° | 179.7° |
C06 | C09 | C10 | H35 | 180.0° | 180.0° |
C06 | C09 | C10 | N11 | 3.2° | 0.0° |
C06 | C09 | C10 | N14 | 179.0° | 179.9° |
C09 | C06 | N21 | C22 | 16.3° | 173.3° |
C09 | C06 | C07 | H33 | 177.2° | 180.0° |
C09 | C06 | N21 | H41 | 163.7° | 6.6° |
C09 | C10 | N11 | C08 | 0.6° | 0.0° |
C09 | C10 | N11 | N14 | 178.2° | 180.0° |
C09 | C10 | N11 | N12 | 175.1° | 180.0° |
C09 | C10 | N14 | C13 | 176.3° | 180.0° |
C10 | C09 | C06 | N21 | 178.3° | 179.7° |
C08 | N11 | C10 | N12 | 175.7° | 179.9° |
C08 | N11 | N12 | C13 | 178.6° | 180.0° |
C08 | N11 | C10 | N14 | 178.8° | 180.0° |
N11 | C08 | C07 | H33 | 179.9° | 180.0° |
C10 | N11 | N12 | C13 | 3.2° | 0.0° |
N11 | C10 | N14 | C13 | 1.7° | 0.1° |
C10 | N11 | C08 | H34 | 178.9° | 179.9° |
N11 | C10 | C09 | H35 | 176.8° | 180.0° |
N12 | N11 | C10 | N14 | 3.1° | 0.1° |
N11 | N12 | C13 | N14 | 2.1° | 0.0° |
N11 | N12 | C13 | C15 | 178.3° | 180.0° |
N12 | N11 | C08 | H34 | 4.0° | 0.0° |
N12 | C13 | N14 | C10 | 0.2° | 0.0° |
N12 | C13 | N14 | C15 | 175.9° | 180.0° |
N12 | C13 | C15 | C16 | 171.7° | 0.1° |
N12 | C13 | C15 | C20 | 1.4° | 179.8° |
C10 | N14 | C13 | C15 | 176.1° | 180.0° |
N14 | C10 | C09 | H35 | 1.0° | 0.0° |
N14 | C13 | C15 | C16 | 4.0° | 180.0° |
N14 | C13 | C15 | C20 | 177.0° | 0.3° |
C13 | C15 | C16 | C20 | 172.6° | 179.7° |
C13 | C15 | C16 | C17 | 177.3° | 180.0° |
C13 | C15 | C20 | C19 | 178.5° | 179.7° |
C13 | C15 | C16 | H36 | 2.6° | 0.0° |
C13 | C15 | C20 | H40 | 1.5° | 0.0° |
C15 | C16 | C17 | H36 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.1° | 0.0° |
C16 | C15 | C20 | C19 | 5.9° | 0.6° |
C15 | C16 | C17 | H37 | 179.9° | 180.0° |
C16 | C15 | C20 | H40 | 174.1° | 179.7° |
C16 | C17 | C18 | H37 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 2.8° | 0.0° |
C17 | C16 | C15 | C20 | 4.8° | 0.3° |
C16 | C17 | C18 | H38 | 177.2° | 180.0° |
C17 | C18 | C19 | H38 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 1.4° | 0.2° |
C18 | C17 | C16 | H36 | 179.9° | 180.0° |
C17 | C18 | C19 | H39 | 178.6° | 180.0° |
C18 | C19 | C20 | C15 | 2.8° | 0.5° |
C18 | C19 | C20 | H39 | 180.0° | 179.8° |
C19 | C18 | C17 | H37 | 177.2° | 180.0° |
C18 | C19 | C20 | H40 | 177.2° | 179.7° |
C15 | C20 | C19 | H40 | 180.0° | 179.7° |
C20 | C15 | C16 | H36 | 175.2° | 179.7° |
C15 | C20 | C19 | H39 | 177.2° | 179.7° |
C20 | C19 | C18 | H38 | 178.6° | 179.7° |
C06 | N21 | C22 | C01 | 179.2° | 174.9° |
C06 | N21 | C22 | H41 | 180.0° | 179.9° |
C06 | N21 | C22 | O23 | 9.5° | 5.2° |
N21 | C06 | C07 | H33 | 2.7° | 0.4° |
N21 | C06 | C09 | H35 | 1.7° | 0.3° |
C01 | C22 | N21 | O23 | 171.3° | 179.9° |
C22 | C01 | N05 | C24 | 5.3° | 0.2° |
C22 | C01 | C02 | C25 | 5.2° | 0.2° |
C01 | C22 | N21 | H41 | 0.8° | 5.0° |
O23 | C22 | N21 | H41 | 170.5° | 174.9° |
N05 | C24 | H43 | H42 | 120.0° | 120.0° |
N05 | C24 | H43 | H44 | 120.0° | 120.0° |
N05 | C24 | H42 | H44 | 120.0° | 120.1° |
C02 | C25 | N26 | O27 | 177.9° | 180.0° |
C02 | C25 | N26 | C28 | 5.2° | 5.4° |
C02 | C25 | N26 | C29 | 178.3° | 174.6° |
C25 | C02 | C03 | H32 | 0.3° | 0.0° |
C25 | N26 | C28 | C29 | 176.4° | 179.9° |
C25 | N26 | C29 | C30 | 168.4° | 90.0° |
C25 | N26 | C28 | H47 | 180.0° | 87.2° |
C25 | N26 | C28 | H45 | 60.0° | 152.8° |
C25 | N26 | C28 | H46 | 60.0° | 32.8° |
C25 | N26 | C29 | H48 | 47.8° | 150.0° |
C25 | N26 | C29 | H49 | 71.0° | 29.9° |
O27 | C25 | N26 | C28 | 176.9° | 174.5° |
O27 | C25 | N26 | C29 | 0.4° | 5.4° |
C28 | N26 | C29 | C30 | 15.5° | 90.1° |
N26 | C28 | H47 | H45 | 120.0° | 120.0° |
N26 | C28 | H47 | H46 | 120.0° | 119.9° |
N26 | C28 | H45 | H46 | 120.0° | 119.9° |
C28 | N26 | C29 | H48 | 136.1° | 29.9° |
C28 | N26 | C29 | H49 | 105.1° | 150.0° |
N26 | C29 | C30 | H48 | 120.6° | 120.0° |
N26 | C29 | C30 | H49 | 120.6° | 119.9° |
N26 | C29 | C30 | F31 | 95.5° | 180.0° |
C29 | N26 | C28 | H47 | 3.6° | 92.8° |
C29 | N26 | C28 | H45 | 116.5° | 27.2° |
C29 | N26 | C28 | H46 | 123.6° | 147.2° |
N26 | C29 | H48 | H49 | 118.1° | 120.0° |
N26 | C29 | C30 | H51 | 24.8° | 60.0° |
N26 | C29 | C30 | H50 | 144.1° | 60.1° |
C29 | C30 | F31 | H51 | 120.3° | 120.0° |
C29 | C30 | F31 | H50 | 120.3° | 119.9° |
C30 | C29 | H48 | H49 | 118.2° | 120.0° |
C29 | C30 | H51 | H50 | 118.9° | 120.0° |
F31 | C30 | C29 | H48 | 143.9° | 60.0° |
F31 | C30 | C29 | H49 | 25.0° | 60.1° |
F31 | C30 | H51 | H50 | 119.0° | 120.0° |
H33 | C07 | C08 | H34 | 0.1° | 0.1° |
H36 | C16 | C17 | H37 | 0.1° | 0.0° |
H37 | C17 | C18 | H38 | 2.7° | 0.0° |
H38 | C18 | C19 | H39 | 1.4° | 0.1° |
H39 | C19 | C20 | H40 | 2.8° | 0.1° |
H43 | C24 | H42 | H44 | 120.0° | 120.0° |
H47 | C28 | H45 | H46 | 120.0° | 120.1° |
H48 | C29 | C30 | H51 | 95.8° | 180.0° |
H48 | C29 | C30 | H50 | 23.5° | 59.9° |
H49 | C29 | C30 | H51 | 145.4° | 59.9° |
H49 | C29 | C30 | H50 | 95.3° | 180.0° |