1GQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F23 | C21 | sing | 1.40Å | 1.39Å | |
C04 | C03 | sing | 1.53Å | 1.60Å | |
C04 | N05 | sing | 1.47Å | 1.55Å | |
C03 | C02 | sing | 1.53Å | 1.60Å | |
O15 | C14 | sing | 1.36Å | 1.46Å | |
C01 | C02 | sing | 1.53Å | 1.57Å | |
C21 | F22 | sing | 1.40Å | 1.39Å | |
C21 | F24 | sing | 1.40Å | 1.39Å | |
C21 | C20 | sing | 1.51Å | 1.55Å | |
N05 | N06 | sing | 1.40Å | 1.42Å | Aromatic |
N05 | C25 | sing | 1.37Å | 1.48Å | Aromatic |
N06 | C07 | doub | 1.31Å | 1.43Å | Aromatic |
C25 | C20 | doub | 1.39Å | 1.51Å | Aromatic |
C25 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.46Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
C14 | C08 | sing | 1.40Å | 1.46Å | Aromatic |
C07 | C16 | sing | 1.47Å | 1.50Å | Aromatic |
C07 | C08 | sing | 1.48Å | 1.47Å | |
C16 | C17 | doub | 1.40Å | 1.49Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.47Å | Aromatic |
C13 | C11 | sing | 1.39Å | 1.47Å | Aromatic |
C08 | C09 | doub | 1.39Å | 1.46Å | Aromatic |
C17 | C18 | sing | 1.36Å | 1.47Å | Aromatic |
C11 | O12 | sing | 1.36Å | 1.43Å | |
C11 | C10 | doub | 1.39Å | 1.45Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C02 | H8 | sing | 1.09Å | 1.10Å | |
C03 | H9 | sing | 1.09Å | 1.10Å | |
C03 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.09Å | 1.10Å | |
C04 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H13 | sing | 1.08Å | 1.08Å | |
O12 | H14 | sing | 0.97Å | 0.95Å | |
O15 | H15 | sing | 0.97Å | 0.95Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F23 | C21 | F22 | 109.7° | 109.4° |
F23 | C21 | F24 | 109.3° | 109.5° |
F23 | C21 | C20 | 109.5° | 109.5° |
C03 | C04 | N05 | 118.2° | 109.5° |
C04 | C03 | C02 | 117.7° | 109.5° |
C04 | C03 | H9 | 107.4° | 109.5° |
C04 | C03 | H10 | 107.4° | 109.5° |
C03 | C04 | H11 | 107.3° | 109.5° |
C03 | C04 | H12 | 107.2° | 109.5° |
C04 | N05 | N06 | 124.7° | 125.3° |
C04 | N05 | C25 | 127.1° | 125.4° |
N05 | C04 | H11 | 107.2° | 109.5° |
N05 | C04 | H12 | 107.3° | 109.5° |
C03 | C02 | C01 | 117.4° | 109.5° |
C03 | C02 | H7 | 107.4° | 109.5° |
C03 | C02 | H8 | 107.5° | 109.5° |
C02 | C03 | H9 | 107.4° | 109.5° |
C02 | C03 | H10 | 107.4° | 109.5° |
O15 | C14 | C13 | 120.0° | 120.1° |
O15 | C14 | C08 | 120.0° | 120.1° |
C14 | O15 | H15 | 109.5° | 114.0° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.5° | 109.5° |
C01 | C02 | H7 | 107.5° | 109.5° |
C01 | C02 | H8 | 107.5° | 109.4° |
F22 | C21 | F24 | 109.3° | 109.5° |
F22 | C21 | C20 | 109.5° | 109.5° |
F24 | C21 | C20 | 109.5° | 109.5° |
C21 | C20 | C25 | 120.8° | 120.2° |
C21 | C20 | C19 | 119.0° | 120.1° |
N06 | N05 | C25 | 108.3° | 109.3° |
N05 | N06 | C07 | 109.5° | 109.9° |
N05 | C25 | C20 | 133.0° | 133.6° |
N05 | C25 | C16 | 107.7° | 106.9° |
N06 | C07 | C16 | 107.5° | 107.5° |
N06 | C07 | C08 | 125.7° | 126.2° |
C20 | C25 | C16 | 119.3° | 119.4° |
C25 | C20 | C19 | 120.2° | 119.7° |
C25 | C16 | C07 | 107.1° | 106.3° |
C25 | C16 | C17 | 120.4° | 119.8° |
C20 | C19 | C18 | 120.1° | 120.6° |
C20 | C19 | H17 | 119.9° | 119.6° |
C13 | C14 | C08 | 120.0° | 119.8° |
C14 | C13 | C11 | 120.1° | 120.0° |
C14 | C13 | H2 | 120.0° | 119.9° |
C14 | C08 | C07 | 119.2° | 120.1° |
C14 | C08 | C09 | 120.0° | 119.8° |
C16 | C07 | C08 | 126.8° | 126.2° |
C07 | C16 | C17 | 132.5° | 133.9° |
C07 | C08 | C09 | 120.7° | 120.1° |
C16 | C17 | C18 | 120.1° | 119.8° |
C16 | C17 | H3 | 119.9° | 120.1° |
C19 | C18 | C17 | 119.9° | 120.6° |
C19 | C18 | H16 | 120.1° | 119.6° |
C18 | C19 | H17 | 120.0° | 119.7° |
C13 | C11 | O12 | 119.9° | 119.9° |
C13 | C11 | C10 | 119.9° | 120.2° |
C11 | C13 | H2 | 119.9° | 120.0° |
C08 | C09 | C10 | 119.9° | 120.0° |
C08 | C09 | H13 | 120.1° | 120.0° |
C18 | C17 | H3 | 120.0° | 120.1° |
C17 | C18 | H16 | 120.0° | 119.7° |
O12 | C11 | C10 | 120.2° | 119.9° |
C11 | O12 | H14 | 109.5° | 114.0° |
C11 | C10 | C09 | 120.1° | 120.2° |
C11 | C10 | H1 | 120.0° | 119.9° |
C09 | C10 | H1 | 119.9° | 119.9° |
C10 | C09 | H13 | 120.0° | 120.0° |
H4 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H6 | 109.5° | 109.4° |
H5 | C01 | H6 | 109.5° | 109.5° |
H7 | C02 | H8 | 109.4° | 109.5° |
H9 | C03 | H10 | 109.5° | 109.4° |
H11 | C04 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F23 | C21 | F22 | F24 | 119.9° | 119.9° |
F23 | C21 | F22 | C20 | 120.1° | 120.0° |
F23 | C21 | F24 | C20 | 119.9° | 120.0° |
F23 | C21 | C20 | C25 | 69.0° | 66.3° |
F23 | C21 | C20 | C19 | 111.8° | 114.2° |
C03 | C04 | N05 | H11 | 121.2° | 120.0° |
C03 | C04 | N05 | H12 | 121.2° | 120.0° |
C04 | C03 | C02 | H9 | 121.2° | 120.0° |
C04 | C03 | C02 | H10 | 121.2° | 120.1° |
C04 | C03 | C02 | C01 | 138.0° | 180.0° |
C03 | C04 | N05 | N06 | 81.1° | 83.6° |
C03 | C04 | N05 | C25 | 98.9° | 96.5° |
C04 | C03 | C02 | H7 | 16.9° | 60.0° |
C04 | C03 | C02 | H8 | 100.8° | 60.0° |
C04 | C03 | H9 | H10 | 116.3° | 120.0° |
C03 | C04 | H11 | H12 | 116.1° | 120.0° |
N05 | C04 | C03 | C02 | 65.5° | 174.6° |
C04 | N05 | N06 | C25 | 180.0° | 179.9° |
C04 | N05 | N06 | C07 | 179.9° | 178.8° |
C04 | N05 | C25 | C20 | 0.4° | 0.0° |
C04 | N05 | C25 | C16 | 179.8° | 179.2° |
N05 | C04 | C03 | H9 | 55.7° | 54.5° |
N05 | C04 | C03 | H10 | 173.3° | 65.4° |
N05 | C04 | H11 | H12 | 116.1° | 120.0° |
C03 | C02 | C01 | H7 | 121.1° | 120.0° |
C03 | C02 | C01 | H8 | 121.2° | 120.0° |
C03 | C02 | C01 | H4 | 180.0° | 180.0° |
C03 | C02 | C01 | H5 | 60.0° | 60.0° |
C03 | C02 | C01 | H6 | 60.0° | 60.0° |
C03 | C02 | H7 | H8 | 116.4° | 120.0° |
C02 | C03 | H9 | H10 | 116.3° | 119.9° |
C02 | C03 | C04 | H11 | 55.7° | 65.4° |
C02 | C03 | C04 | H12 | 173.3° | 54.6° |
O15 | C14 | C13 | C08 | 179.6° | 179.8° |
O15 | C14 | C08 | C07 | 0.4° | 0.0° |
O15 | C14 | C13 | C11 | 179.9° | 180.0° |
O15 | C14 | C08 | C09 | 180.0° | 180.0° |
O15 | C14 | C13 | H2 | 0.0° | 0.0° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H6 | 120.0° | 120.0° |
C02 | C01 | H5 | H6 | 120.0° | 120.0° |
C01 | C02 | H7 | H8 | 116.4° | 119.9° |
C01 | C02 | C03 | H9 | 100.8° | 60.0° |
C01 | C02 | C03 | H10 | 16.8° | 59.9° |
F22 | C21 | F24 | C20 | 119.9° | 120.1° |
F22 | C21 | C20 | C25 | 51.4° | 173.7° |
F22 | C21 | C20 | C19 | 127.8° | 5.7° |
F24 | C21 | C20 | C25 | 171.2° | 53.7° |
F24 | C21 | C20 | C19 | 8.0° | 125.8° |
C21 | C20 | C25 | N05 | 0.7° | 0.6° |
C21 | C20 | C25 | C19 | 179.2° | 179.4° |
C21 | C20 | C25 | C16 | 179.9° | 179.8° |
C21 | C20 | C19 | C18 | 179.8° | 179.9° |
C21 | C20 | C19 | H17 | 0.2° | 0.5° |
N06 | N05 | C25 | C20 | 179.7° | 180.0° |
N06 | N05 | C25 | C16 | 0.2° | 0.7° |
N05 | N06 | C07 | C16 | 0.3° | 1.1° |
N05 | N06 | C07 | C08 | 179.5° | 180.0° |
N06 | N05 | C04 | H11 | 40.1° | 36.4° |
N06 | N05 | C04 | H12 | 157.7° | 156.4° |
C25 | N05 | N06 | C07 | 0.1° | 1.2° |
N05 | C25 | C20 | C16 | 179.4° | 179.2° |
N05 | C25 | C20 | C19 | 179.9° | 180.0° |
N05 | C25 | C16 | C07 | 0.4° | 0.1° |
N05 | C25 | C16 | C17 | 179.9° | 179.9° |
C25 | N05 | C04 | H11 | 139.9° | 143.5° |
C25 | N05 | C04 | H12 | 22.4° | 23.5° |
N06 | C07 | C16 | C25 | 0.4° | 0.6° |
N06 | C07 | C08 | C14 | 35.2° | 46.0° |
N06 | C07 | C16 | C08 | 179.2° | 178.9° |
N06 | C07 | C16 | C17 | 179.9° | 179.3° |
N06 | C07 | C08 | C09 | 145.2° | 134.0° |
C20 | C25 | C16 | C07 | 179.9° | 179.4° |
C20 | C25 | C16 | C17 | 0.5° | 0.6° |
C25 | C20 | C19 | C18 | 0.6° | 0.5° |
C25 | C20 | C19 | H17 | 179.4° | 180.0° |
C16 | C25 | C20 | C19 | 0.7° | 0.8° |
C25 | C16 | C07 | C17 | 179.5° | 180.0° |
C25 | C16 | C07 | C08 | 179.6° | 179.6° |
C25 | C16 | C17 | C18 | 0.2° | 0.0° |
C25 | C16 | C17 | H3 | 179.8° | 179.7° |
C20 | C19 | C18 | H17 | 180.0° | 179.5° |
C20 | C19 | C18 | C17 | 0.3° | 0.0° |
C20 | C19 | C18 | H16 | 179.6° | 180.0° |
C13 | C14 | C08 | C07 | 179.9° | 179.8° |
C14 | C13 | C11 | H2 | 180.0° | 179.9° |
C13 | C14 | C08 | C09 | 0.3° | 0.2° |
C14 | C13 | C11 | O12 | 179.9° | 179.9° |
C14 | C13 | C11 | C10 | 0.1° | 0.1° |
C13 | C14 | O15 | H15 | 180.0° | 90.0° |
C14 | C08 | C07 | C16 | 143.8° | 132.7° |
C14 | C08 | C07 | C09 | 179.6° | 180.0° |
C08 | C14 | C13 | C11 | 0.3° | 0.2° |
C14 | C08 | C09 | C10 | 0.2° | 0.1° |
C08 | C14 | C13 | H2 | 179.7° | 179.8° |
C14 | C08 | C09 | H13 | 179.8° | 179.9° |
C08 | C14 | O15 | H15 | 0.4° | 90.2° |
C16 | C07 | C08 | C09 | 35.8° | 47.3° |
C07 | C16 | C17 | C18 | 179.7° | 180.0° |
C07 | C16 | C17 | H3 | 0.3° | 0.2° |
C08 | C07 | C16 | C17 | 0.9° | 0.4° |
C07 | C08 | C09 | C10 | 179.8° | 180.0° |
C07 | C08 | C09 | H13 | 0.2° | 0.0° |
C16 | C17 | C18 | C19 | 0.1° | 0.3° |
C16 | C17 | C18 | H3 | 180.0° | 179.7° |
C16 | C17 | C18 | H16 | 179.8° | 179.8° |
C19 | C18 | C17 | H16 | 180.0° | 179.9° |
C19 | C18 | C17 | H3 | 179.8° | 180.0° |
C13 | C11 | O12 | C10 | 179.9° | 180.0° |
C13 | C11 | C10 | C09 | 0.0° | 0.3° |
C13 | C11 | C10 | H1 | 180.0° | 180.0° |
C13 | C11 | O12 | H14 | 180.0° | 90.0° |
C08 | C09 | C10 | C11 | 0.0° | 0.3° |
C08 | C09 | C10 | H13 | 180.0° | 180.0° |
C08 | C09 | C10 | H1 | 180.0° | 180.0° |
C17 | C18 | C19 | H17 | 179.7° | 179.5° |
O12 | C11 | C10 | C09 | 179.9° | 179.7° |
O12 | C11 | C10 | H1 | 0.0° | 0.0° |
O12 | C11 | C13 | H2 | 0.1° | 0.0° |
C11 | C10 | C09 | H1 | 180.0° | 179.8° |
C10 | C11 | C13 | H2 | 179.8° | 180.0° |
C11 | C10 | C09 | H13 | 180.0° | 179.7° |
C10 | C11 | O12 | H14 | 0.1° | 90.0° |
H1 | C10 | C09 | H13 | 0.0° | 0.0° |
H3 | C17 | C18 | H16 | 0.2° | 0.0° |
H4 | C01 | H5 | H6 | 120.0° | 119.9° |
H4 | C01 | C02 | H7 | 58.9° | 60.0° |
H4 | C01 | C02 | H8 | 58.8° | 59.9° |
H5 | C01 | C02 | H7 | 178.9° | 60.0° |
H5 | C01 | C02 | H8 | 61.2° | 180.0° |
H6 | C01 | C02 | H7 | 61.2° | 179.9° |
H6 | C01 | C02 | H8 | 178.9° | 60.0° |
H7 | C02 | C03 | H9 | 138.0° | 180.0° |
H7 | C02 | C03 | H10 | 104.3° | 60.1° |
H8 | C02 | C03 | H9 | 20.3° | 60.0° |
H8 | C02 | C03 | H10 | 138.0° | 179.9° |
H9 | C03 | C04 | H11 | 176.9° | 174.6° |
H9 | C03 | C04 | H12 | 65.6° | 65.5° |
H10 | C03 | C04 | H11 | 65.4° | 54.6° |
H10 | C03 | C04 | H12 | 52.1° | 174.6° |
H16 | C18 | C19 | H17 | 0.4° | 0.5° |