GQX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.53Å | 1.50Å | |
C17 | C18 | sing | 1.52Å | 1.47Å | |
C16 | C15 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.50Å | 1.59Å | |
C18 | O19 | doub | 1.21Å | 1.20Å | |
C18 | C20 | sing | 1.47Å | 1.52Å | |
C14 | C20 | sing | 1.48Å | 1.40Å | Aromatic |
C14 | C04 | doub | 1.34Å | 1.38Å | Aromatic |
C20 | C02 | doub | 1.36Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.48Å | 1.51Å | |
C04 | N03 | sing | 1.38Å | 1.36Å | Aromatic |
C02 | C01 | sing | 1.51Å | 1.52Å | |
C02 | N03 | sing | 1.35Å | 1.35Å | Aromatic |
N13 | C05 | sing | 1.33Å | 1.47Å | Aromatic |
N13 | C08 | doub | 1.30Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.35Å | 1.42Å | Aromatic |
N12 | C10 | sing | 1.37Å | 1.46Å | |
C08 | N09 | sing | 1.36Å | 1.46Å | |
C08 | S07 | sing | 1.76Å | 1.63Å | Aromatic |
C10 | N09 | doub | 1.32Å | 1.26Å | |
C10 | N11 | sing | 1.37Å | 1.45Å | |
C06 | S07 | sing | 1.76Å | 1.59Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C16 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C17 | H10 | sing | 1.09Å | 1.10Å | |
N03 | H11 | sing | 0.97Å | 1.00Å | |
N11 | H13 | sing | 0.97Å | 1.00Å | |
N11 | H14 | sing | 0.97Å | 1.00Å | |
N12 | H15 | sing | 0.97Å | 1.00Å | |
N12 | H12 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C18 | 117.4° | 109.0° |
C17 | C16 | C15 | 117.4° | 111.2° |
C17 | C16 | H7 | 107.4° | 109.1° |
C17 | C16 | H8 | 107.5° | 109.1° |
C16 | C17 | H9 | 107.5° | 109.5° |
C16 | C17 | H10 | 107.5° | 109.5° |
C17 | C18 | O19 | 120.7° | 122.6° |
C17 | C18 | C20 | 120.4° | 114.7° |
C18 | C17 | H9 | 107.5° | 109.5° |
C18 | C17 | H10 | 107.4° | 109.6° |
C16 | C15 | C14 | 113.8° | 108.8° |
C16 | C15 | H5 | 108.4° | 109.6° |
C16 | C15 | H6 | 108.4° | 109.7° |
C15 | C16 | H7 | 107.5° | 109.2° |
C15 | C16 | H8 | 107.5° | 109.1° |
C15 | C14 | C20 | 121.7° | 122.4° |
C15 | C14 | C04 | 132.2° | 131.5° |
C14 | C15 | H5 | 108.4° | 109.6° |
C14 | C15 | H6 | 108.4° | 109.6° |
O19 | C18 | C20 | 118.9° | 122.7° |
C18 | C20 | C14 | 120.1° | 120.6° |
C18 | C20 | C02 | 132.1° | 132.7° |
C20 | C14 | C04 | 106.1° | 106.1° |
C14 | C20 | C02 | 107.8° | 106.7° |
C14 | C04 | C05 | 126.9° | 125.6° |
C14 | C04 | N03 | 109.0° | 108.7° |
C20 | C02 | C01 | 128.4° | 126.0° |
C20 | C02 | N03 | 107.2° | 108.0° |
C05 | C04 | N03 | 123.9° | 125.7° |
C04 | C05 | N13 | 122.2° | 122.3° |
C04 | C05 | C06 | 125.6° | 122.3° |
C04 | N03 | C02 | 109.9° | 110.4° |
C04 | N03 | H11 | 125.1° | 124.8° |
C01 | C02 | N03 | 124.4° | 126.0° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.4° |
C02 | N03 | H11 | 125.1° | 124.8° |
C05 | N13 | C08 | 110.9° | 116.8° |
N13 | C05 | C06 | 112.1° | 115.4° |
N13 | C08 | N09 | 125.3° | 125.3° |
N13 | C08 | S07 | 108.3° | 109.4° |
C05 | C06 | S07 | 107.3° | 108.3° |
C05 | C06 | H4 | 126.4° | 125.8° |
N12 | C10 | N09 | 123.1° | 120.0° |
N12 | C10 | N11 | 118.3° | 120.0° |
C10 | N12 | H15 | 120.0° | 120.0° |
C10 | N12 | H12 | 120.0° | 119.9° |
N09 | C08 | S07 | 126.4° | 125.3° |
C08 | N09 | C10 | 124.8° | 120.0° |
C08 | S07 | C06 | 101.3° | 90.1° |
N09 | C10 | N11 | 118.6° | 120.0° |
C10 | N11 | H13 | 120.0° | 120.0° |
C10 | N11 | H14 | 120.0° | 120.0° |
S07 | C06 | H4 | 126.3° | 125.8° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.4° | 109.5° |
H5 | C15 | H6 | 109.5° | 109.6° |
H7 | C16 | H8 | 109.5° | 109.2° |
H9 | C17 | H10 | 109.5° | 109.6° |
H13 | N11 | H14 | 120.0° | 120.0° |
H15 | N12 | H12 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C18 | H9 | 121.1° | 119.8° |
C16 | C17 | C18 | H10 | 121.1° | 119.9° |
C17 | C16 | C15 | H7 | 121.1° | 120.4° |
C17 | C16 | C15 | H8 | 121.1° | 120.3° |
C17 | C16 | C15 | C14 | 32.2° | 53.2° |
C16 | C17 | C18 | O19 | 158.8° | 136.0° |
C16 | C17 | C18 | C20 | 20.2° | 44.0° |
C17 | C16 | C15 | H5 | 152.8° | 66.6° |
C17 | C16 | C15 | H6 | 88.4° | 173.1° |
C17 | C16 | H7 | H8 | 116.4° | 119.1° |
C16 | C17 | H9 | H10 | 116.4° | 120.2° |
C18 | C17 | C16 | C15 | 35.4° | 67.2° |
C17 | C18 | O19 | C20 | 179.0° | 180.0° |
C17 | C18 | C20 | C14 | 2.8° | 11.8° |
C17 | C18 | C20 | C02 | 178.4° | 168.0° |
C18 | C17 | C16 | H7 | 85.7° | 172.3° |
C18 | C17 | C16 | H8 | 156.6° | 53.2° |
C18 | C17 | H9 | H10 | 116.4° | 120.3° |
C16 | C15 | C14 | H5 | 120.6° | 119.8° |
C16 | C15 | C14 | H6 | 120.7° | 119.9° |
C16 | C15 | C14 | C20 | 15.2° | 19.8° |
C16 | C15 | C14 | C04 | 166.3° | 160.0° |
C16 | C15 | H5 | H6 | 118.0° | 120.4° |
C15 | C16 | H7 | H8 | 116.4° | 119.2° |
C15 | C16 | C17 | H9 | 85.7° | 52.6° |
C15 | C16 | C17 | H10 | 156.5° | 172.9° |
C15 | C14 | C20 | C18 | 0.7° | 0.7° |
C15 | C14 | C20 | C04 | 178.8° | 179.9° |
C15 | C14 | C20 | C02 | 179.8° | 179.5° |
C15 | C14 | C04 | C05 | 4.5° | 0.5° |
C15 | C14 | C04 | N03 | 180.0° | 179.7° |
C14 | C15 | H5 | H6 | 118.0° | 120.3° |
C14 | C15 | C16 | H7 | 88.9° | 173.7° |
C14 | C15 | C16 | H8 | 153.3° | 67.1° |
O19 | C18 | C20 | C14 | 176.2° | 168.2° |
O19 | C18 | C20 | C02 | 2.7° | 12.0° |
O19 | C18 | C17 | H9 | 80.1° | 104.2° |
O19 | C18 | C17 | H10 | 37.7° | 16.1° |
C18 | C20 | C14 | C02 | 179.1° | 179.8° |
C18 | C20 | C14 | C04 | 179.5° | 179.4° |
C18 | C20 | C02 | C01 | 1.3° | 0.3° |
C18 | C20 | C02 | N03 | 179.9° | 179.4° |
C20 | C18 | C17 | H9 | 101.0° | 75.8° |
C20 | C18 | C17 | H10 | 141.3° | 163.9° |
C20 | C14 | C04 | C05 | 176.9° | 179.6° |
C20 | C14 | C04 | N03 | 1.4° | 0.2° |
C14 | C20 | C02 | C01 | 179.8° | 179.9° |
C14 | C20 | C02 | N03 | 0.9° | 0.4° |
C20 | C14 | C15 | H5 | 135.9° | 100.0° |
C20 | C14 | C15 | H6 | 105.4° | 139.7° |
C04 | C14 | C20 | C02 | 1.4° | 0.4° |
C14 | C04 | C05 | N03 | 174.9° | 179.8° |
C14 | C04 | N03 | C02 | 0.8° | 0.0° |
C14 | C04 | C05 | N13 | 21.4° | 25.5° |
C14 | C04 | C05 | C06 | 163.8° | 154.9° |
C04 | C14 | C15 | H5 | 45.7° | 80.1° |
C04 | C14 | C15 | H6 | 73.0° | 40.1° |
C14 | C04 | N03 | H11 | 179.2° | 179.9° |
C20 | C02 | N03 | C04 | 0.1° | 0.3° |
C20 | C02 | C01 | N03 | 178.6° | 179.6° |
C20 | C02 | C01 | H1 | 90.7° | 89.7° |
C20 | C02 | C01 | H2 | 149.2° | 30.3° |
C20 | C02 | C01 | H3 | 29.3° | 150.3° |
C20 | C02 | N03 | H11 | 179.9° | 179.6° |
C05 | C04 | N03 | C02 | 176.5° | 179.9° |
C04 | C05 | N13 | C06 | 175.4° | 179.7° |
C04 | C05 | N13 | C08 | 177.1° | 180.0° |
C04 | C05 | C06 | S07 | 176.9° | 180.0° |
C04 | C05 | C06 | H4 | 3.1° | 0.0° |
C05 | C04 | N03 | H11 | 3.5° | 0.0° |
C04 | N03 | C02 | C01 | 179.0° | 180.0° |
C04 | N03 | C02 | H11 | 180.0° | 180.0° |
N03 | C04 | C05 | N13 | 153.5° | 154.6° |
N03 | C04 | C05 | C06 | 21.2° | 25.0° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | N03 | H11 | 1.0° | 0.1° |
N03 | C02 | C01 | H1 | 90.6° | 90.0° |
N03 | C02 | C01 | H2 | 29.4° | 150.0° |
N03 | C02 | C01 | H3 | 149.4° | 30.0° |
C05 | N13 | C08 | N09 | 177.9° | 179.9° |
C05 | N13 | C08 | S07 | 0.9° | 0.1° |
N13 | C05 | C06 | S07 | 1.7° | 0.3° |
N13 | C05 | C06 | H4 | 178.3° | 179.7° |
C08 | N13 | C05 | C06 | 1.7° | 0.3° |
N13 | C08 | N09 | S07 | 178.5° | 180.0° |
N13 | C08 | N09 | C10 | 15.6° | 94.8° |
N13 | C08 | S07 | C06 | 0.1° | 0.1° |
C05 | C06 | S07 | C08 | 1.1° | 0.2° |
C05 | C06 | S07 | H4 | 180.0° | 180.0° |
N12 | C10 | N09 | C08 | 0.6° | 174.4° |
N12 | C10 | N09 | N11 | 180.0° | 179.7° |
N12 | C10 | N11 | H13 | 180.0° | 174.7° |
N12 | C10 | N11 | H14 | 0.0° | 5.3° |
C10 | N12 | H15 | H12 | 180.0° | 180.0° |
C08 | N09 | C10 | N11 | 179.4° | 5.4° |
N09 | C08 | S07 | C06 | 178.8° | 179.9° |
S07 | C08 | N09 | C10 | 165.9° | 85.2° |
C08 | S07 | C06 | H4 | 178.9° | 179.8° |
N09 | C10 | N11 | H13 | 0.0° | 5.1° |
N09 | C10 | N11 | H14 | 180.0° | 174.9° |
N09 | C10 | N12 | H15 | 180.0° | 0.0° |
N09 | C10 | N12 | H12 | 0.0° | 180.0° |
C10 | N11 | H13 | H14 | 180.0° | 180.0° |
N11 | C10 | N12 | H15 | 0.0° | 179.7° |
N11 | C10 | N12 | H12 | 180.0° | 0.3° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H5 | C15 | C16 | H7 | 31.7° | 53.8° |
H5 | C15 | C16 | H8 | 86.0° | 173.0° |
H6 | C15 | C16 | H7 | 150.4° | 66.5° |
H6 | C15 | C16 | H8 | 32.7° | 52.7° |
H7 | C16 | C17 | H9 | 153.1° | 67.8° |
H7 | C16 | C17 | H10 | 35.4° | 52.4° |
H8 | C16 | C17 | H9 | 35.4° | 173.0° |
H8 | C16 | C17 | H10 | 82.3° | 66.7° |