1GU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O22 | C21 | sing | 1.36Å | 1.43Å | |
C21 | C23 | doub | 1.39Å | 1.47Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.46Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.46Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.45Å | Aromatic |
C24 | O25 | sing | 1.36Å | 1.45Å | |
C24 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
C19 | C18 | sing | 1.40Å | 1.45Å | Aromatic |
C18 | C17 | sing | 1.48Å | 1.45Å | |
C17 | N05 | sing | 1.35Å | 1.41Å | Aromatic |
C17 | C16 | doub | 1.40Å | 1.48Å | Aromatic |
C04 | C03 | sing | 1.53Å | 1.58Å | |
C04 | N05 | sing | 1.47Å | 1.50Å | |
C03 | C02 | sing | 1.51Å | 1.56Å | |
C02 | C01 | doub | 1.31Å | 1.43Å | |
N05 | N06 | sing | 1.40Å | 1.42Å | Aromatic |
C15 | C16 | sing | 1.41Å | 1.49Å | Aromatic |
C15 | C14 | doub | 1.36Å | 1.47Å | Aromatic |
C16 | C07 | sing | 1.47Å | 1.43Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.47Å | Aromatic |
N06 | C07 | doub | 1.32Å | 1.43Å | Aromatic |
C07 | C08 | sing | 1.41Å | 1.47Å | Aromatic |
C13 | C08 | doub | 1.36Å | 1.46Å | Aromatic |
C08 | C09 | sing | 1.51Å | 1.56Å | |
F10 | C09 | sing | 1.40Å | 1.38Å | |
C09 | F12 | sing | 1.40Å | 1.39Å | |
C09 | F11 | sing | 1.40Å | 1.38Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.08Å | 1.08Å | |
C02 | H4 | sing | 1.08Å | 1.08Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
O22 | H15 | sing | 0.97Å | 0.95Å | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
O25 | H17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O22 | C21 | C23 | 120.2° | 119.9° |
O22 | C21 | C20 | 118.1° | 119.9° |
C21 | O22 | H15 | 109.5° | 114.0° |
C23 | C21 | C20 | 121.7° | 120.3° |
C21 | C23 | C24 | 118.8° | 120.0° |
C21 | C23 | H16 | 120.6° | 119.9° |
C21 | C20 | C19 | 118.8° | 120.2° |
C21 | C20 | H14 | 120.6° | 119.9° |
C23 | C24 | O25 | 121.2° | 120.1° |
C23 | C24 | C18 | 119.2° | 119.8° |
C24 | C23 | H16 | 120.6° | 120.0° |
C20 | C19 | C18 | 119.7° | 119.9° |
C20 | C19 | H13 | 120.2° | 120.0° |
C19 | C20 | H14 | 120.6° | 119.9° |
O25 | C24 | C18 | 119.5° | 120.1° |
C24 | O25 | H17 | 109.5° | 114.0° |
C24 | C18 | C19 | 121.9° | 119.7° |
C24 | C18 | C17 | 119.1° | 120.2° |
C19 | C18 | C17 | 119.0° | 120.1° |
C18 | C19 | H13 | 120.2° | 120.0° |
C18 | C17 | N05 | 125.1° | 126.3° |
C18 | C17 | C16 | 126.7° | 126.2° |
N05 | C17 | C16 | 108.1° | 107.5° |
C17 | N05 | C04 | 127.5° | 125.1° |
C17 | N05 | N06 | 109.0° | 109.9° |
C17 | C16 | C15 | 134.6° | 134.8° |
C17 | C16 | C07 | 105.6° | 106.3° |
C03 | C04 | N05 | 114.6° | 109.4° |
C04 | C03 | C02 | 115.0° | 109.5° |
C04 | C03 | H6 | 108.1° | 109.5° |
C04 | C03 | H7 | 108.0° | 109.5° |
C03 | C04 | H8 | 108.2° | 109.5° |
C03 | C04 | H9 | 108.2° | 109.5° |
C04 | N05 | N06 | 123.4° | 125.1° |
N05 | C04 | H8 | 108.2° | 109.5° |
N05 | C04 | H9 | 108.2° | 109.5° |
C03 | C02 | C01 | 119.4° | 120.0° |
C03 | C02 | H4 | 120.3° | 120.0° |
C02 | C03 | H6 | 108.1° | 109.4° |
C02 | C03 | H7 | 108.1° | 109.4° |
C02 | C01 | H1 | 120.0° | 120.0° |
C02 | C01 | H2 | 120.0° | 120.1° |
C01 | C02 | H4 | 120.3° | 120.0° |
N05 | N06 | C07 | 108.0° | 109.3° |
C16 | C15 | C14 | 119.4° | 119.5° |
C15 | C16 | C07 | 119.8° | 118.9° |
C16 | C15 | H12 | 120.3° | 120.3° |
C15 | C14 | C13 | 120.1° | 121.7° |
C15 | C14 | H11 | 119.9° | 119.2° |
C14 | C15 | H12 | 120.3° | 120.2° |
C16 | C07 | N06 | 109.3° | 107.0° |
C16 | C07 | C08 | 120.8° | 118.5° |
C14 | C13 | C08 | 119.6° | 121.7° |
C14 | C13 | H10 | 120.2° | 119.1° |
C13 | C14 | H11 | 119.9° | 119.2° |
N06 | C07 | C08 | 129.9° | 134.5° |
C07 | C08 | C13 | 120.3° | 119.6° |
C07 | C08 | C09 | 115.9° | 120.2° |
C13 | C08 | C09 | 123.7° | 120.2° |
C08 | C13 | H10 | 120.2° | 119.1° |
C08 | C09 | F10 | 110.5° | 109.4° |
C08 | C09 | F12 | 109.0° | 109.5° |
C08 | C09 | F11 | 109.3° | 109.5° |
F10 | C09 | F12 | 107.7° | 109.4° |
F10 | C09 | F11 | 111.3° | 109.5° |
F12 | C09 | F11 | 108.9° | 109.5° |
H1 | C01 | H2 | 120.0° | 119.9° |
H6 | C03 | H7 | 109.5° | 109.5° |
H8 | C04 | H9 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | C21 | C23 | C20 | 179.0° | 179.7° |
O22 | C21 | C23 | C24 | 179.3° | 180.0° |
O22 | C21 | C20 | C19 | 179.7° | 179.7° |
O22 | C21 | C20 | H14 | 0.3° | 0.2° |
O22 | C21 | C23 | H16 | 0.7° | 0.3° |
C21 | C23 | C24 | H16 | 180.0° | 179.7° |
C23 | C21 | C20 | C19 | 0.8° | 0.0° |
C21 | C23 | C24 | O25 | 179.5° | 180.0° |
C21 | C23 | C24 | C18 | 0.3° | 0.6° |
C23 | C21 | C20 | H14 | 179.2° | 180.0° |
C23 | C21 | O22 | H15 | 180.0° | 90.0° |
C20 | C21 | C23 | C24 | 0.3° | 0.3° |
C21 | C20 | C19 | H14 | 180.0° | 179.9° |
C21 | C20 | C19 | C18 | 0.5° | 0.1° |
C21 | C20 | C19 | H13 | 179.5° | 180.0° |
C20 | C21 | O22 | H15 | 1.0° | 89.7° |
C20 | C21 | C23 | H16 | 179.6° | 180.0° |
C23 | C24 | O25 | C18 | 179.2° | 179.5° |
C23 | C24 | C18 | C19 | 0.6° | 0.5° |
C23 | C24 | C18 | C17 | 179.4° | 179.7° |
C23 | C24 | O25 | H17 | 180.0° | 90.0° |
C20 | C19 | C18 | C24 | 0.2° | 0.2° |
C20 | C19 | C18 | H13 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 179.8° | 180.0° |
O25 | C24 | C18 | C19 | 179.8° | 180.0° |
O25 | C24 | C18 | C17 | 0.2° | 0.3° |
O25 | C24 | C23 | H16 | 0.5° | 0.3° |
C24 | C18 | C19 | C17 | 180.0° | 179.7° |
C24 | C18 | C17 | N05 | 54.1° | 90.2° |
C24 | C18 | C17 | C16 | 126.9° | 89.8° |
C24 | C18 | C19 | H13 | 179.8° | 179.8° |
C18 | C24 | C23 | H16 | 179.7° | 179.7° |
C18 | C24 | O25 | H17 | 0.9° | 90.5° |
C19 | C18 | C17 | N05 | 125.9° | 90.0° |
C19 | C18 | C17 | C16 | 53.2° | 89.9° |
C18 | C19 | C20 | H14 | 179.5° | 180.0° |
C18 | C17 | N05 | C16 | 179.2° | 180.0° |
C18 | C17 | N05 | C04 | 1.7° | 0.1° |
C18 | C17 | N05 | N06 | 179.4° | 179.7° |
C18 | C17 | C16 | C15 | 0.5° | 0.1° |
C18 | C17 | C16 | C07 | 179.9° | 179.7° |
C17 | C18 | C19 | H13 | 0.2° | 0.0° |
C17 | N05 | C04 | C03 | 127.5° | 90.3° |
C17 | N05 | C04 | N06 | 178.8° | 179.7° |
N05 | C17 | C16 | C15 | 179.7° | 179.9° |
N05 | C17 | C16 | C07 | 0.7° | 0.3° |
C17 | N05 | N06 | C07 | 0.3° | 0.2° |
C17 | N05 | C04 | H8 | 111.7° | 149.7° |
C17 | N05 | C04 | H9 | 6.8° | 29.7° |
C16 | C17 | N05 | C04 | 179.1° | 179.9° |
C16 | C17 | N05 | N06 | 0.2° | 0.4° |
C17 | C16 | C15 | C07 | 179.6° | 179.8° |
C17 | C16 | C15 | C14 | 179.5° | 179.7° |
C17 | C16 | C07 | N06 | 0.9° | 0.2° |
C17 | C16 | C07 | C08 | 179.3° | 179.8° |
C17 | C16 | C15 | H12 | 0.5° | 0.3° |
C03 | C04 | N05 | H8 | 120.8° | 120.0° |
C03 | C04 | N05 | H9 | 120.8° | 120.0° |
C04 | C03 | C02 | H6 | 120.8° | 120.0° |
C04 | C03 | C02 | H7 | 120.8° | 120.0° |
C04 | C03 | C02 | C01 | 131.0° | 125.0° |
C03 | C04 | N05 | N06 | 51.2° | 90.0° |
C04 | C03 | C02 | H4 | 49.0° | 55.0° |
C04 | C03 | H6 | H7 | 117.4° | 120.1° |
C03 | C04 | H8 | H9 | 117.6° | 120.0° |
N05 | C04 | C03 | C02 | 158.5° | 180.0° |
C04 | N05 | N06 | C07 | 178.6° | 180.0° |
N05 | C04 | C03 | H6 | 37.6° | 60.0° |
N05 | C04 | C03 | H7 | 80.7° | 60.0° |
N05 | C04 | H8 | H9 | 117.6° | 120.0° |
C03 | C02 | C01 | H4 | 180.0° | 179.9° |
C03 | C02 | C01 | H1 | 0.0° | 0.0° |
C03 | C02 | C01 | H2 | 180.0° | 179.8° |
C02 | C03 | H6 | H7 | 117.5° | 120.0° |
C02 | C03 | C04 | H8 | 37.7° | 60.0° |
C02 | C03 | C04 | H9 | 80.8° | 60.0° |
C02 | C01 | H1 | H2 | 180.0° | 179.7° |
C01 | C02 | C03 | H6 | 10.2° | 115.0° |
C01 | C02 | C03 | H7 | 108.2° | 5.0° |
N05 | N06 | C07 | C16 | 0.8° | 0.0° |
N05 | N06 | C07 | C08 | 179.4° | 180.0° |
N06 | N05 | C04 | H8 | 69.6° | 29.9° |
N06 | N05 | C04 | H9 | 172.0° | 150.0° |
C16 | C15 | C14 | H12 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 0.3° | 0.0° |
C15 | C16 | C07 | N06 | 179.4° | 180.0° |
C15 | C16 | C07 | C08 | 0.4° | 0.0° |
C16 | C15 | C14 | H11 | 179.7° | 180.0° |
C14 | C15 | C16 | C07 | 0.1° | 0.1° |
C15 | C14 | C13 | H11 | 180.0° | 180.0° |
C15 | C14 | C13 | C08 | 0.9° | 0.0° |
C15 | C14 | C13 | H10 | 179.1° | 180.0° |
C16 | C07 | N06 | C08 | 179.8° | 180.0° |
C16 | C07 | C08 | C13 | 1.0° | 0.0° |
C16 | C07 | C08 | C09 | 178.3° | 180.0° |
C07 | C16 | C15 | H12 | 179.9° | 180.0° |
C14 | C13 | C08 | C07 | 1.2° | 0.0° |
C14 | C13 | C08 | H10 | 180.0° | 180.0° |
C14 | C13 | C08 | C09 | 178.3° | 180.0° |
C13 | C14 | C15 | H12 | 179.7° | 180.0° |
N06 | C07 | C08 | C13 | 178.8° | 180.0° |
N06 | C07 | C08 | C09 | 1.5° | 0.0° |
C07 | C08 | C13 | C09 | 177.1° | 180.0° |
C07 | C08 | C09 | F10 | 63.7° | 60.0° |
C07 | C08 | C09 | F12 | 54.5° | 180.0° |
C07 | C08 | C09 | F11 | 173.5° | 60.0° |
C07 | C08 | C13 | H10 | 178.8° | 180.0° |
C13 | C08 | C09 | F10 | 119.1° | 120.0° |
C13 | C08 | C09 | F12 | 122.7° | 0.1° |
C13 | C08 | C09 | F11 | 3.7° | 120.0° |
C08 | C13 | C14 | H11 | 179.1° | 180.0° |
C08 | C09 | F10 | F12 | 119.0° | 120.0° |
C08 | C09 | F10 | F11 | 121.7° | 120.0° |
C08 | C09 | F12 | F11 | 119.2° | 120.0° |
C09 | C08 | C13 | H10 | 1.7° | 0.0° |
F10 | C09 | F12 | F11 | 120.8° | 120.0° |
H1 | C01 | C02 | H4 | 180.0° | 180.0° |
H2 | C01 | C02 | H4 | 0.0° | 0.3° |
H4 | C02 | C03 | H6 | 169.8° | 65.0° |
H4 | C02 | C03 | H7 | 71.8° | 175.0° |
H6 | C03 | C04 | H8 | 83.1° | 180.0° |
H6 | C03 | C04 | H9 | 158.4° | 60.0° |
H7 | C03 | C04 | H8 | 158.5° | 60.0° |
H7 | C03 | C04 | H9 | 40.0° | 180.0° |
H10 | C13 | C14 | H11 | 0.9° | 0.0° |
H11 | C14 | C15 | H12 | 0.3° | 0.0° |
H13 | C19 | C20 | H14 | 0.5° | 0.0° |