GQF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O03 | C02 | doub | 1.21Å | 1.20Å | |
C01 | C02 | sing | 1.51Å | 1.54Å | |
C02 | C04 | sing | 1.46Å | 1.55Å | |
C14 | C13 | sing | 1.55Å | 1.67Å | |
C14 | C10 | sing | 1.54Å | 1.37Å | |
C13 | C12 | sing | 1.55Å | 1.38Å | |
C04 | C09 | sing | 1.47Å | 1.42Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
C10 | C09 | sing | 1.51Å | 1.61Å | |
C10 | C11 | sing | 1.54Å | 1.61Å | |
C06 | C05 | sing | 1.51Å | 1.57Å | |
C09 | C08 | doub | 1.36Å | 1.41Å | Aromatic |
C05 | N07 | sing | 1.35Å | 1.34Å | Aromatic |
C12 | C11 | sing | 1.54Å | 1.60Å | |
C08 | N07 | sing | 1.37Å | 1.37Å | Aromatic |
C08 | C15 | sing | 1.48Å | 1.53Å | |
C16 | C15 | doub | 1.35Å | 1.42Å | Aromatic |
C16 | S17 | sing | 1.76Å | 1.64Å | Aromatic |
C15 | N19 | sing | 1.33Å | 1.46Å | Aromatic |
S17 | C18 | sing | 1.76Å | 1.64Å | Aromatic |
N19 | C18 | doub | 1.30Å | 1.41Å | Aromatic |
C18 | N20 | sing | 1.39Å | 1.48Å | |
N20 | C21 | sing | 1.47Å | 1.50Å | |
N20 | C25 | sing | 1.47Å | 1.51Å | |
C21 | C22 | sing | 1.53Å | 1.55Å | |
C25 | C24 | sing | 1.53Å | 1.54Å | |
C22 | N23 | sing | 1.47Å | 1.43Å | |
C24 | N23 | sing | 1.47Å | 1.43Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.09Å | 1.10Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H17 | sing | 1.09Å | 1.10Å | |
C21 | H18 | sing | 1.09Å | 1.10Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
C24 | H21 | sing | 1.09Å | 1.10Å | |
C24 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å | |
N07 | H25 | sing | 0.97Å | 1.00Å | |
N23 | H26 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O03 | C02 | C01 | 117.4° | 119.9° |
O03 | C02 | C04 | 119.3° | 120.0° |
C01 | C02 | C04 | 123.2° | 120.0° |
C02 | C01 | H1 | 109.5° | 109.4° |
C02 | C01 | H2 | 109.4° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.4° |
C02 | C04 | C09 | 129.8° | 127.0° |
C02 | C04 | C05 | 123.7° | 126.9° |
C13 | C14 | C10 | 104.6° | 104.2° |
C14 | C13 | C12 | 106.1° | 102.7° |
C14 | C13 | H12 | 110.3° | 110.8° |
C14 | C13 | H13 | 110.3° | 110.9° |
C13 | C14 | H14 | 110.7° | 110.5° |
C13 | C14 | H15 | 110.7° | 110.5° |
C14 | C10 | C09 | 117.4° | 110.0° |
C14 | C10 | C11 | 106.0° | 106.6° |
C14 | C10 | H7 | 110.1° | 110.1° |
C10 | C14 | H14 | 110.6° | 110.5° |
C10 | C14 | H15 | 110.6° | 110.5° |
C13 | C12 | C11 | 106.6° | 104.2° |
C13 | C12 | H10 | 110.2° | 110.5° |
C13 | C12 | H11 | 110.2° | 110.6° |
C12 | C13 | H12 | 110.3° | 110.8° |
C12 | C13 | H13 | 110.3° | 110.7° |
C09 | C04 | C05 | 106.6° | 106.1° |
C04 | C09 | C10 | 127.2° | 126.8° |
C04 | C09 | C08 | 106.8° | 106.3° |
C04 | C05 | C06 | 127.6° | 125.8° |
C04 | C05 | N07 | 108.3° | 108.4° |
C09 | C10 | C11 | 109.0° | 110.0° |
C10 | C09 | C08 | 126.0° | 126.9° |
C09 | C10 | H7 | 107.0° | 110.0° |
C10 | C11 | C12 | 104.3° | 106.6° |
C11 | C10 | H7 | 107.0° | 110.0° |
C10 | C11 | H8 | 110.7° | 110.0° |
C10 | C11 | H9 | 110.8° | 110.0° |
C06 | C05 | N07 | 124.1° | 125.8° |
C05 | C06 | H4 | 109.5° | 109.5° |
C05 | C06 | H5 | 109.5° | 109.5° |
C05 | C06 | H6 | 109.5° | 109.5° |
C09 | C08 | N07 | 107.5° | 108.8° |
C09 | C08 | C15 | 130.7° | 125.6° |
C05 | N07 | C08 | 110.8° | 110.4° |
C05 | N07 | H25 | 124.6° | 124.8° |
C12 | C11 | H8 | 110.7° | 110.0° |
C12 | C11 | H9 | 110.7° | 110.1° |
C11 | C12 | H10 | 110.2° | 110.5° |
C11 | C12 | H11 | 110.2° | 110.5° |
N07 | C08 | C15 | 121.8° | 125.6° |
C08 | N07 | H25 | 124.6° | 124.8° |
C08 | C15 | C16 | 126.3° | 122.4° |
C08 | C15 | N19 | 122.9° | 122.4° |
C15 | C16 | S17 | 110.1° | 108.3° |
C16 | C15 | N19 | 110.8° | 115.3° |
C15 | C16 | H16 | 125.0° | 125.9° |
C16 | S17 | C18 | 97.7° | 90.1° |
S17 | C16 | H16 | 124.9° | 125.8° |
C15 | N19 | C18 | 110.6° | 116.8° |
S17 | C18 | N19 | 110.7° | 109.5° |
S17 | C18 | N20 | 127.5° | 125.3° |
N19 | C18 | N20 | 121.6° | 125.2° |
C18 | N20 | C21 | 126.6° | 111.0° |
C18 | N20 | C25 | 123.2° | 111.0° |
C21 | N20 | C25 | 110.1° | 110.9° |
N20 | C21 | C22 | 111.5° | 109.4° |
N20 | C21 | H17 | 109.0° | 109.5° |
N20 | C21 | H18 | 109.0° | 109.5° |
N20 | C25 | C24 | 112.3° | 109.4° |
N20 | C25 | H23 | 108.8° | 109.5° |
N20 | C25 | H24 | 108.8° | 109.6° |
C21 | C22 | N23 | 112.6° | 109.3° |
C22 | C21 | H17 | 108.9° | 109.5° |
C22 | C21 | H18 | 109.0° | 109.5° |
C21 | C22 | H19 | 108.7° | 109.5° |
C21 | C22 | H20 | 108.7° | 109.5° |
C25 | C24 | N23 | 111.7° | 109.4° |
C25 | C24 | H21 | 108.9° | 109.5° |
C25 | C24 | H22 | 108.9° | 109.5° |
C24 | C25 | H23 | 108.8° | 109.5° |
C24 | C25 | H24 | 108.8° | 109.5° |
C22 | N23 | C24 | 113.2° | 110.9° |
N23 | C22 | H19 | 108.7° | 109.5° |
N23 | C22 | H20 | 108.7° | 109.5° |
C22 | N23 | H26 | 108.5° | 111.0° |
N23 | C24 | H21 | 108.9° | 109.5° |
N23 | C24 | H22 | 108.9° | 109.5° |
C24 | N23 | H26 | 108.5° | 111.0° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.4° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H4 | C06 | H5 | 109.5° | 109.5° |
H4 | C06 | H6 | 109.4° | 109.4° |
H5 | C06 | H6 | 109.4° | 109.5° |
H8 | C11 | H9 | 109.5° | 110.1° |
H10 | C12 | H11 | 109.4° | 110.4° |
H12 | C13 | H13 | 109.4° | 110.7° |
H14 | C14 | H15 | 109.5° | 110.5° |
H17 | C21 | H18 | 109.4° | 109.5° |
H19 | C22 | H20 | 109.5° | 109.5° |
H21 | C24 | H22 | 109.5° | 109.5° |
H23 | C25 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O03 | C02 | C01 | C04 | 179.4° | 179.9° |
O03 | C02 | C04 | C09 | 161.3° | 83.5° |
O03 | C02 | C04 | C05 | 18.4° | 96.8° |
O03 | C02 | C01 | H1 | 0.0° | 125.2° |
O03 | C02 | C01 | H2 | 120.0° | 5.2° |
O03 | C02 | C01 | H3 | 120.0° | 114.9° |
C01 | C02 | C04 | C09 | 19.3° | 96.5° |
C01 | C02 | C04 | C05 | 161.0° | 83.3° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 119.9° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C02 | C04 | C09 | C05 | 179.7° | 179.8° |
C02 | C04 | C09 | C10 | 1.1° | 0.1° |
C02 | C04 | C05 | C06 | 0.4° | 0.0° |
C02 | C04 | C09 | C08 | 179.9° | 180.0° |
C02 | C04 | C05 | N07 | 179.8° | 180.0° |
C04 | C02 | C01 | H1 | 179.4° | 54.9° |
C04 | C02 | C01 | H2 | 59.4° | 174.9° |
C04 | C02 | C01 | H3 | 60.6° | 65.1° |
C13 | C14 | C10 | H14 | 119.2° | 118.7° |
C13 | C14 | C10 | H15 | 119.2° | 118.7° |
C14 | C13 | C12 | H12 | 119.5° | 118.3° |
C14 | C13 | C12 | H13 | 119.5° | 118.5° |
C13 | C14 | C10 | C09 | 152.9° | 142.9° |
C13 | C14 | C10 | C11 | 30.9° | 23.6° |
C14 | C13 | C12 | C11 | 23.9° | 37.9° |
C13 | C14 | C10 | H7 | 84.5° | 95.7° |
C14 | C13 | C12 | H10 | 95.7° | 156.7° |
C14 | C13 | C12 | H11 | 143.5° | 80.8° |
C14 | C13 | H12 | H13 | 121.6° | 123.5° |
C13 | C14 | H14 | H15 | 122.3° | 122.6° |
C10 | C14 | C13 | C12 | 36.9° | 37.9° |
C14 | C10 | C09 | C04 | 103.1° | 60.8° |
C14 | C10 | C09 | C11 | 120.4° | 117.2° |
C14 | C10 | C09 | H7 | 124.2° | 121.5° |
C14 | C10 | C11 | H7 | 117.5° | 119.4° |
C14 | C10 | C09 | C08 | 75.4° | 119.2° |
C14 | C10 | C11 | C12 | 17.7° | 0.0° |
C14 | C10 | C11 | H8 | 136.9° | 119.3° |
C14 | C10 | C11 | H9 | 101.4° | 119.3° |
C10 | C14 | C13 | H12 | 156.4° | 80.4° |
C10 | C14 | C13 | H13 | 82.6° | 156.3° |
C10 | C14 | H14 | H15 | 122.2° | 122.6° |
C13 | C12 | C11 | C10 | 6.4° | 23.6° |
C13 | C12 | C11 | H10 | 119.6° | 118.7° |
C13 | C12 | C11 | H11 | 119.6° | 118.8° |
C13 | C12 | C11 | H8 | 112.8° | 95.6° |
C13 | C12 | C11 | H9 | 125.6° | 142.9° |
C13 | C12 | H10 | H11 | 121.3° | 122.6° |
C12 | C13 | H12 | H13 | 121.6° | 123.2° |
C12 | C13 | C14 | H14 | 156.1° | 80.8° |
C12 | C13 | C14 | H15 | 82.3° | 156.7° |
C04 | C09 | C10 | C08 | 178.5° | 179.9° |
C04 | C09 | C10 | C11 | 136.5° | 56.3° |
C09 | C04 | C05 | C06 | 179.9° | 179.8° |
C09 | C04 | C05 | N07 | 0.1° | 0.2° |
C04 | C09 | C08 | N07 | 0.1° | 0.2° |
C04 | C09 | C08 | C15 | 178.6° | 179.8° |
C04 | C09 | C10 | H7 | 21.1° | 177.7° |
C05 | C04 | C09 | C10 | 178.6° | 179.7° |
C04 | C05 | C06 | N07 | 179.8° | 179.9° |
C05 | C04 | C09 | C08 | 0.1° | 0.2° |
C04 | C05 | N07 | C08 | 0.0° | 0.1° |
C04 | C05 | C06 | H4 | 90.1° | 94.9° |
C04 | C05 | C06 | H5 | 149.9° | 145.1° |
C04 | C05 | C06 | H6 | 29.9° | 25.1° |
C04 | C05 | N07 | H25 | 180.0° | 179.9° |
C09 | C10 | C11 | H7 | 115.3° | 121.3° |
C09 | C10 | C11 | C12 | 144.9° | 119.3° |
C10 | C09 | C08 | N07 | 178.6° | 179.8° |
C10 | C09 | C08 | C15 | 0.1° | 0.2° |
C09 | C10 | C11 | H8 | 95.9° | 121.4° |
C09 | C10 | C11 | H9 | 25.7° | 0.0° |
C09 | C10 | C14 | H14 | 87.9° | 24.2° |
C09 | C10 | C14 | H15 | 33.6° | 98.4° |
C11 | C10 | C09 | C08 | 45.0° | 123.6° |
C10 | C11 | C12 | H8 | 119.2° | 119.2° |
C10 | C11 | C12 | H9 | 119.2° | 119.3° |
C10 | C11 | H8 | H9 | 122.4° | 121.4° |
C10 | C11 | C12 | H10 | 113.2° | 142.3° |
C10 | C11 | C12 | H11 | 126.0° | 95.2° |
C11 | C10 | C14 | H14 | 150.2° | 95.1° |
C11 | C10 | C14 | H15 | 88.3° | 142.3° |
C06 | C05 | N07 | C08 | 179.8° | 179.9° |
C05 | C06 | H4 | H5 | 120.0° | 120.0° |
C05 | C06 | H4 | H6 | 120.0° | 120.0° |
C05 | C06 | H5 | H6 | 120.0° | 120.0° |
C06 | C05 | N07 | H25 | 0.2° | 0.1° |
C09 | C08 | N07 | C05 | 0.1° | 0.1° |
C09 | C08 | N07 | C15 | 178.7° | 180.0° |
C09 | C08 | C15 | C16 | 44.1° | 154.1° |
C09 | C08 | C15 | N19 | 138.6° | 26.2° |
C08 | C09 | C10 | H7 | 160.4° | 2.2° |
C09 | C08 | N07 | H25 | 179.9° | 179.9° |
C05 | N07 | C08 | H25 | 180.0° | 180.0° |
C05 | N07 | C08 | C15 | 178.7° | 180.0° |
N07 | C05 | C06 | H4 | 90.1° | 85.0° |
N07 | C05 | C06 | H5 | 29.9° | 35.0° |
N07 | C05 | C06 | H6 | 149.9° | 155.0° |
C12 | C11 | C10 | H7 | 99.8° | 119.4° |
C12 | C11 | H8 | H9 | 122.4° | 121.5° |
C11 | C12 | H10 | H11 | 121.3° | 122.5° |
C11 | C12 | C13 | H12 | 143.4° | 80.4° |
C11 | C12 | C13 | H13 | 95.6° | 156.5° |
N07 | C08 | C15 | C16 | 134.3° | 25.9° |
N07 | C08 | C15 | N19 | 43.0° | 153.8° |
C08 | C15 | C16 | N19 | 177.6° | 179.7° |
C08 | C15 | C16 | S17 | 178.9° | 180.0° |
C08 | C15 | N19 | C18 | 177.6° | 180.0° |
C08 | C15 | C16 | H16 | 1.1° | 0.0° |
C15 | C08 | N07 | H25 | 1.2° | 0.1° |
C15 | C16 | S17 | H16 | 180.0° | 180.0° |
C15 | C16 | S17 | C18 | 2.0° | 0.1° |
C16 | C15 | N19 | C18 | 0.1° | 0.3° |
S17 | C16 | C15 | N19 | 1.4° | 0.3° |
C16 | S17 | C18 | N19 | 2.0° | 0.0° |
C16 | S17 | C18 | N20 | 177.0° | 179.9° |
C15 | N19 | C18 | S17 | 1.5° | 0.2° |
C15 | N19 | C18 | N20 | 176.7° | 180.0° |
N19 | C15 | C16 | H16 | 178.6° | 179.8° |
S17 | C18 | N19 | N20 | 175.3° | 179.8° |
S17 | C18 | N20 | C21 | 20.2° | 0.1° |
S17 | C18 | N20 | C25 | 156.4° | 123.6° |
C18 | S17 | C16 | H16 | 178.0° | 179.9° |
N19 | C18 | N20 | C21 | 165.4° | 179.9° |
N19 | C18 | N20 | C25 | 18.0° | 56.2° |
C18 | N20 | C21 | C25 | 176.9° | 123.8° |
C18 | N20 | C21 | C22 | 126.0° | 176.8° |
C18 | N20 | C25 | C24 | 125.2° | 176.8° |
C18 | N20 | C21 | H17 | 113.8° | 63.2° |
C18 | N20 | C21 | H18 | 5.6° | 56.8° |
C18 | N20 | C25 | H23 | 4.8° | 56.8° |
C18 | N20 | C25 | H24 | 114.4° | 63.2° |
N20 | C21 | C22 | H17 | 120.3° | 120.0° |
N20 | C21 | C22 | H18 | 120.3° | 120.0° |
C21 | N20 | C25 | C24 | 51.8° | 59.3° |
N20 | C21 | C22 | N23 | 53.3° | 58.5° |
N20 | C21 | H17 | H18 | 119.1° | 120.1° |
N20 | C21 | C22 | H19 | 173.7° | 61.5° |
N20 | C21 | C22 | H20 | 67.2° | 178.4° |
C21 | N20 | C25 | H23 | 172.3° | 179.3° |
C21 | N20 | C25 | H24 | 68.6° | 60.6° |
C25 | N20 | C21 | C22 | 51.0° | 59.4° |
N20 | C25 | C24 | H23 | 120.4° | 120.0° |
N20 | C25 | C24 | H24 | 120.4° | 120.0° |
N20 | C25 | C24 | N23 | 53.9° | 58.4° |
C25 | N20 | C21 | H17 | 69.3° | 60.6° |
C25 | N20 | C21 | H18 | 171.3° | 179.3° |
N20 | C25 | C24 | H21 | 66.4° | 178.4° |
N20 | C25 | C24 | H22 | 174.2° | 61.6° |
N20 | C25 | H23 | H24 | 118.7° | 120.1° |
C21 | C22 | N23 | H19 | 120.5° | 120.0° |
C21 | C22 | N23 | H20 | 120.5° | 119.9° |
C21 | C22 | N23 | C24 | 55.5° | 59.3° |
C22 | C21 | H17 | H18 | 119.1° | 120.0° |
C21 | C22 | H19 | H20 | 118.6° | 120.1° |
C21 | C22 | N23 | H26 | 65.0° | 176.8° |
C25 | C24 | N23 | C22 | 55.5° | 59.3° |
C25 | C24 | N23 | H21 | 120.3° | 120.0° |
C25 | C24 | N23 | H22 | 120.3° | 120.0° |
C25 | C24 | H21 | H22 | 119.0° | 120.0° |
C24 | C25 | H23 | H24 | 118.7° | 120.0° |
C25 | C24 | N23 | H26 | 65.0° | 176.8° |
C22 | N23 | C24 | H26 | 120.6° | 123.9° |
N23 | C22 | C21 | H17 | 67.0° | 61.6° |
N23 | C22 | C21 | H18 | 173.6° | 178.4° |
N23 | C22 | H19 | H20 | 118.6° | 120.1° |
C22 | N23 | C24 | H21 | 64.8° | 179.3° |
C22 | N23 | C24 | H22 | 175.8° | 60.6° |
C24 | N23 | C22 | H19 | 176.0° | 60.6° |
C24 | N23 | C22 | H20 | 65.0° | 179.3° |
N23 | C24 | H21 | H22 | 118.9° | 120.1° |
N23 | C24 | C25 | H23 | 174.3° | 178.4° |
N23 | C24 | C25 | H24 | 66.5° | 61.6° |
H1 | C01 | H2 | H3 | 120.0° | 120.1° |
H4 | C06 | H5 | H6 | 119.9° | 120.0° |
H7 | C10 | C11 | H8 | 19.4° | 0.1° |
H7 | C10 | C11 | H9 | 141.1° | 121.3° |
H7 | C10 | C14 | H14 | 34.7° | 145.6° |
H7 | C10 | C14 | H15 | 156.3° | 23.0° |
H8 | C11 | C12 | H10 | 127.7° | 23.1° |
H8 | C11 | C12 | H11 | 6.8° | 145.6° |
H9 | C11 | C12 | H10 | 6.0° | 98.4° |
H9 | C11 | C12 | H11 | 114.8° | 24.1° |
H10 | C12 | C13 | H12 | 23.8° | 38.4° |
H10 | C12 | C13 | H13 | 144.9° | 84.8° |
H11 | C12 | C13 | H12 | 97.0° | 160.9° |
H11 | C12 | C13 | H13 | 24.0° | 37.7° |
H12 | C13 | C14 | H14 | 84.4° | 160.9° |
H12 | C13 | C14 | H15 | 37.2° | 38.3° |
H13 | C13 | C14 | H14 | 36.7° | 37.6° |
H13 | C13 | C14 | H15 | 158.2° | 85.0° |
H17 | C21 | C22 | H19 | 53.4° | 178.4° |
H17 | C21 | C22 | H20 | 172.5° | 58.3° |
H18 | C21 | C22 | H19 | 65.9° | 58.4° |
H18 | C21 | C22 | H20 | 53.1° | 61.7° |
H19 | C22 | N23 | H26 | 55.4° | 63.2° |
H20 | C22 | N23 | H26 | 174.5° | 56.9° |
H21 | C24 | C25 | H23 | 54.0° | 61.6° |
H21 | C24 | C25 | H24 | 173.2° | 58.4° |
H21 | C24 | N23 | H26 | 174.6° | 56.8° |
H22 | C24 | C25 | H23 | 65.4° | 58.4° |
H22 | C24 | C25 | H24 | 53.8° | 178.4° |
H22 | C24 | N23 | H26 | 55.3° | 63.3° |