CQF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C08 | C09 | sing | 1.54Å | 1.51Å | |
C08 | C07 | sing | 1.54Å | 1.52Å | |
C09 | C10 | sing | 1.50Å | 1.54Å | |
N12 | C10 | doub | 1.30Å | 1.34Å | Aromatic |
N12 | N13 | sing | 1.29Å | 1.36Å | Aromatic |
C10 | N11 | sing | 1.36Å | 1.32Å | Aromatic |
N22 | C07 | sing | 1.46Å | 1.44Å | |
N22 | C23 | sing | 1.40Å | 1.42Å | |
C07 | C04 | sing | 1.50Å | 1.54Å | |
N13 | C14 | doub | 1.31Å | 1.32Å | Aromatic |
C24 | C23 | doub | 1.39Å | 1.51Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.50Å | Aromatic |
N11 | C14 | sing | 1.35Å | 1.36Å | Aromatic |
N11 | C05 | sing | 1.40Å | 1.46Å | |
C23 | C28 | sing | 1.39Å | 1.51Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.46Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.53Å | Aromatic |
C14 | C15 | sing | 1.51Å | 1.52Å | |
C25 | C26 | doub | 1.38Å | 1.51Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.52Å | Aromatic |
C03 | C02 | doub | 1.39Å | 1.52Å | Aromatic |
C28 | C27 | doub | 1.38Å | 1.50Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.51Å | Aromatic |
C26 | CL2 | sing | 1.74Å | 1.75Å | |
C06 | C01 | doub | 1.38Å | 1.52Å | Aromatic |
C02 | C01 | sing | 1.39Å | 1.53Å | Aromatic |
C02 | C16 | sing | 1.48Å | 1.50Å | |
C20 | C16 | sing | 1.41Å | 1.36Å | Aromatic |
C20 | N19 | doub | 1.31Å | 1.33Å | Aromatic |
C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
N19 | N18 | sing | 1.40Å | 1.39Å | Aromatic |
C17 | N18 | sing | 1.35Å | 1.33Å | Aromatic |
N18 | C21 | sing | 1.46Å | 1.45Å | |
C01 | H011 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H213 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
N22 | H221 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C09 | C08 | C07 | 113.2° | 108.6° |
C08 | C09 | C10 | 112.5° | 110.2° |
C09 | C08 | H082 | 108.5° | 109.6° |
C09 | C08 | H081 | 108.5° | 109.6° |
C08 | C09 | H092 | 108.7° | 109.4° |
C08 | C09 | H091 | 108.7° | 109.4° |
C08 | C07 | N22 | 105.9° | 108.6° |
C08 | C07 | C04 | 114.1° | 113.3° |
C08 | C07 | H071 | 108.8° | 108.7° |
C07 | C08 | H082 | 108.5° | 109.6° |
C07 | C08 | H081 | 108.5° | 109.6° |
C09 | C10 | N12 | 130.0° | 129.2° |
C09 | C10 | N11 | 121.3° | 123.8° |
C10 | C09 | H092 | 108.7° | 109.3° |
C10 | C09 | H091 | 108.7° | 109.3° |
C10 | N12 | N13 | 106.4° | 109.7° |
N12 | C10 | N11 | 108.7° | 106.9° |
N12 | N13 | C14 | 109.3° | 109.8° |
C10 | N11 | C14 | 108.6° | 106.9° |
C10 | N11 | C05 | 121.8° | 121.6° |
C07 | N22 | C23 | 120.0° | 120.0° |
N22 | C07 | C04 | 109.7° | 108.7° |
N22 | C07 | H071 | 109.8° | 108.7° |
C07 | N22 | H221 | 106.8° | 120.0° |
N22 | C23 | C24 | 116.4° | 120.1° |
N22 | C23 | C28 | 120.1° | 120.1° |
C23 | N22 | H221 | 106.8° | 120.0° |
C07 | C04 | C05 | 122.2° | 119.1° |
C07 | C04 | C03 | 118.4° | 121.2° |
C04 | C07 | H071 | 108.5° | 108.8° |
N13 | C14 | N11 | 107.0° | 106.7° |
N13 | C14 | C15 | 127.1° | 126.6° |
C23 | C24 | C25 | 118.3° | 120.0° |
C24 | C23 | C28 | 123.4° | 119.8° |
C23 | C24 | H241 | 120.9° | 120.0° |
C24 | C25 | C26 | 118.0° | 120.1° |
C25 | C24 | H241 | 120.8° | 120.0° |
C24 | C25 | H251 | 121.0° | 120.0° |
C14 | N11 | C05 | 129.6° | 131.5° |
N11 | C14 | C15 | 125.9° | 126.7° |
N11 | C05 | C04 | 117.8° | 116.9° |
N11 | C05 | C06 | 117.2° | 122.1° |
C23 | C28 | C27 | 118.2° | 120.0° |
C23 | C28 | H281 | 120.9° | 120.0° |
C05 | C04 | C03 | 119.4° | 119.6° |
C04 | C05 | C06 | 125.0° | 120.9° |
C04 | C03 | C02 | 116.9° | 119.8° |
C04 | C03 | H031 | 121.6° | 120.2° |
C14 | C15 | H153 | 109.5° | 109.5° |
C14 | C15 | H151 | 109.5° | 109.5° |
C14 | C15 | H152 | 109.4° | 109.5° |
C25 | C26 | C27 | 123.7° | 120.1° |
C25 | C26 | CL2 | 118.3° | 120.0° |
C26 | C25 | H251 | 121.0° | 119.9° |
C05 | C06 | C01 | 117.3° | 119.7° |
C05 | C06 | H061 | 121.4° | 120.2° |
C03 | C02 | C01 | 123.3° | 120.2° |
C03 | C02 | C16 | 119.0° | 119.9° |
C02 | C03 | H031 | 121.5° | 120.1° |
C28 | C27 | C26 | 118.4° | 120.0° |
C28 | C27 | H271 | 120.8° | 120.0° |
C27 | C28 | H281 | 120.9° | 120.0° |
C27 | C26 | CL2 | 118.0° | 119.9° |
C26 | C27 | H271 | 120.8° | 120.0° |
C06 | C01 | C02 | 118.1° | 119.8° |
C06 | C01 | H011 | 121.0° | 120.1° |
C01 | C06 | H061 | 121.4° | 120.1° |
C01 | C02 | C16 | 117.7° | 119.9° |
C02 | C01 | H011 | 120.9° | 120.1° |
C02 | C16 | C20 | 126.1° | 126.2° |
C02 | C16 | C17 | 124.5° | 126.2° |
C16 | C20 | N19 | 107.1° | 108.1° |
C20 | C16 | C17 | 109.3° | 107.6° |
C16 | C20 | H201 | 126.5° | 126.0° |
C20 | N19 | N18 | 108.2° | 108.5° |
N19 | C20 | H201 | 126.5° | 125.9° |
C16 | C17 | N18 | 107.0° | 107.6° |
C16 | C17 | H171 | 126.5° | 126.2° |
N19 | N18 | C17 | 108.4° | 108.2° |
N19 | N18 | C21 | 125.5° | 125.9° |
C17 | N18 | C21 | 126.1° | 125.9° |
N18 | C17 | H171 | 126.5° | 126.2° |
N18 | C21 | H212 | 109.5° | 109.5° |
N18 | C21 | H211 | 109.5° | 109.5° |
N18 | C21 | H213 | 109.5° | 109.5° |
H082 | C08 | H081 | 109.5° | 109.8° |
H092 | C09 | H091 | 109.5° | 109.2° |
H153 | C15 | H151 | 109.5° | 109.4° |
H153 | C15 | H152 | 109.5° | 109.5° |
H151 | C15 | H152 | 109.4° | 109.5° |
H212 | C21 | H211 | 109.5° | 109.4° |
H212 | C21 | H213 | 109.5° | 109.5° |
H211 | C21 | H213 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C09 | C08 | C07 | H082 | 120.5° | 119.7° |
C09 | C08 | C07 | H081 | 120.6° | 119.7° |
C08 | C09 | C10 | H092 | 120.5° | 120.2° |
C08 | C09 | C10 | H091 | 120.5° | 120.2° |
C08 | C09 | C10 | N12 | 105.2° | 106.3° |
C08 | C09 | C10 | N11 | 76.0° | 74.0° |
C09 | C08 | C07 | N22 | 155.4° | 77.7° |
C09 | C08 | C07 | C04 | 34.7° | 43.2° |
C09 | C08 | C07 | H071 | 86.6° | 164.2° |
C09 | C08 | H082 | H081 | 118.3° | 120.4° |
C08 | C09 | H092 | H091 | 118.6° | 119.7° |
C07 | C08 | C09 | C10 | 47.2° | 41.6° |
C08 | C07 | N22 | C04 | 123.6° | 123.7° |
C08 | C07 | N22 | H071 | 117.3° | 118.1° |
C08 | C07 | N22 | C23 | 154.6° | 158.6° |
C08 | C07 | C04 | H071 | 121.4° | 121.0° |
C08 | C07 | C04 | C05 | 67.4° | 83.0° |
C08 | C07 | C04 | C03 | 114.0° | 100.6° |
C07 | C08 | H082 | H081 | 118.3° | 120.4° |
C07 | C08 | C09 | H092 | 73.3° | 161.8° |
C07 | C08 | C09 | H091 | 167.7° | 78.6° |
C08 | C07 | N22 | H221 | 33.1° | 21.5° |
C09 | C10 | N12 | N11 | 178.9° | 179.7° |
C09 | C10 | N12 | N13 | 178.7° | 179.8° |
C09 | C10 | N11 | C14 | 178.8° | 179.8° |
C09 | C10 | N11 | C05 | 0.9° | 0.7° |
C10 | C09 | C08 | H082 | 73.3° | 78.1° |
C10 | C09 | C08 | H081 | 167.7° | 161.4° |
C10 | C09 | H092 | H091 | 118.6° | 119.6° |
C10 | N12 | N13 | C14 | 0.1° | 0.1° |
N12 | C10 | N11 | C14 | 0.2° | 0.1° |
N12 | C10 | N11 | C05 | 179.9° | 179.6° |
N12 | C10 | C09 | H092 | 134.3° | 13.9° |
N12 | C10 | C09 | H091 | 15.2° | 133.4° |
N13 | N12 | C10 | N11 | 0.2° | 0.1° |
N12 | N13 | C14 | N11 | 0.0° | 0.1° |
N12 | N13 | C14 | C15 | 179.9° | 179.8° |
C10 | N11 | C14 | N13 | 0.1° | 0.0° |
C10 | N11 | C14 | C05 | 179.7° | 179.4° |
C10 | N11 | C05 | C04 | 47.5° | 44.3° |
C10 | N11 | C14 | C15 | 179.8° | 179.9° |
C10 | N11 | C05 | C06 | 132.0° | 131.9° |
N11 | C10 | C09 | H092 | 44.5° | 165.8° |
N11 | C10 | C09 | H091 | 163.5° | 46.2° |
C07 | N22 | C23 | H221 | 121.5° | 179.9° |
N22 | C07 | C04 | H071 | 120.0° | 118.2° |
C07 | N22 | C23 | C24 | 164.4° | 0.3° |
C07 | N22 | C23 | C28 | 16.2° | 180.0° |
N22 | C07 | C04 | C05 | 174.0° | 37.9° |
N22 | C07 | C04 | C03 | 4.6° | 138.6° |
N22 | C07 | C08 | H082 | 84.0° | 42.0° |
N22 | C07 | C08 | H081 | 34.9° | 162.5° |
C23 | N22 | C07 | C04 | 81.9° | 77.7° |
N22 | C23 | C24 | C28 | 179.4° | 179.7° |
N22 | C23 | C24 | C25 | 179.8° | 179.7° |
N22 | C23 | C28 | C27 | 179.8° | 179.6° |
C23 | N22 | C07 | H071 | 37.3° | 40.5° |
N22 | C23 | C24 | H241 | 0.1° | 0.3° |
N22 | C23 | C28 | H281 | 0.2° | 0.2° |
C07 | C04 | C05 | N11 | 1.4° | 10.8° |
C07 | C04 | C05 | C03 | 178.6° | 176.5° |
C07 | C04 | C05 | C06 | 179.2° | 173.0° |
C07 | C04 | C03 | C02 | 179.4° | 173.9° |
C07 | C04 | C03 | H031 | 0.6° | 6.1° |
C04 | C07 | C08 | H082 | 155.2° | 162.9° |
C04 | C07 | C08 | H081 | 85.9° | 76.6° |
C04 | C07 | N22 | H221 | 156.6° | 102.2° |
N13 | C14 | N11 | C15 | 179.8° | 179.9° |
N13 | C14 | N11 | C05 | 179.8° | 179.4° |
N13 | C14 | C15 | H153 | 0.0° | 90.1° |
N13 | C14 | C15 | H151 | 120.0° | 29.9° |
N13 | C14 | C15 | H152 | 120.0° | 149.9° |
C23 | C24 | C25 | H241 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.3° | 0.0° |
C24 | C23 | C28 | C27 | 0.5° | 0.1° |
C23 | C24 | C25 | H251 | 179.7° | 180.0° |
C24 | C23 | C28 | H281 | 179.5° | 179.9° |
C24 | C23 | N22 | H221 | 42.9° | 179.7° |
C25 | C24 | C23 | C28 | 0.8° | 0.0° |
C24 | C25 | C26 | H251 | 180.0° | 179.9° |
C24 | C25 | C26 | C27 | 0.5° | 0.1° |
C24 | C25 | C26 | CL2 | 180.0° | 180.0° |
C14 | N11 | C05 | C04 | 132.8° | 135.0° |
C14 | N11 | C05 | C06 | 47.7° | 48.8° |
N11 | C14 | C15 | H153 | 179.8° | 90.0° |
N11 | C14 | C15 | H151 | 60.2° | 150.0° |
N11 | C14 | C15 | H152 | 59.8° | 30.0° |
N11 | C05 | C04 | C06 | 179.4° | 176.2° |
N11 | C05 | C04 | C03 | 180.0° | 172.8° |
C05 | N11 | C14 | C15 | 0.1° | 0.7° |
N11 | C05 | C06 | C01 | 179.8° | 174.1° |
N11 | C05 | C06 | H061 | 0.2° | 6.4° |
C23 | C28 | C27 | H281 | 180.0° | 179.9° |
C23 | C28 | C27 | C26 | 0.3° | 0.1° |
C28 | C23 | C24 | H241 | 179.2° | 179.9° |
C23 | C28 | C27 | H271 | 179.7° | 180.0° |
C28 | C23 | N22 | H221 | 137.7° | 0.0° |
C05 | C04 | C03 | C02 | 0.8° | 2.5° |
C04 | C05 | C06 | C01 | 0.4° | 1.9° |
C05 | C04 | C03 | H031 | 179.2° | 177.5° |
C04 | C05 | C06 | H061 | 179.6° | 177.6° |
C05 | C04 | C07 | H071 | 54.0° | 156.0° |
C03 | C04 | C05 | C06 | 0.6° | 3.5° |
C04 | C03 | C02 | H031 | 180.0° | 179.9° |
C04 | C03 | C02 | C01 | 0.9° | 0.1° |
C04 | C03 | C02 | C16 | 179.8° | 179.9° |
C03 | C04 | C07 | H071 | 124.6° | 20.4° |
C14 | C15 | H153 | H151 | 120.0° | 120.0° |
C14 | C15 | H153 | H152 | 120.0° | 120.0° |
C14 | C15 | H151 | H152 | 120.0° | 120.0° |
C25 | C26 | C27 | C28 | 0.8° | 0.1° |
C25 | C26 | C27 | CL2 | 179.5° | 180.0° |
C26 | C25 | C24 | H241 | 179.7° | 179.9° |
C25 | C26 | C27 | H271 | 179.2° | 180.0° |
C05 | C06 | C01 | H061 | 180.0° | 179.5° |
C05 | C06 | C01 | C02 | 0.4° | 0.5° |
C05 | C06 | C01 | H011 | 179.6° | 179.7° |
C03 | C02 | C01 | C06 | 0.7° | 1.5° |
C03 | C02 | C01 | C16 | 178.9° | 180.0° |
C03 | C02 | C16 | C20 | 14.5° | 0.4° |
C03 | C02 | C16 | C17 | 163.7° | 180.0° |
C03 | C02 | C01 | H011 | 179.3° | 178.8° |
C28 | C27 | C26 | H271 | 180.0° | 179.9° |
C28 | C27 | C26 | CL2 | 179.7° | 179.9° |
C27 | C26 | C25 | H251 | 179.5° | 180.0° |
C26 | C27 | C28 | H281 | 179.7° | 180.0° |
CL2 | C26 | C25 | H251 | 0.0° | 0.0° |
CL2 | C26 | C27 | H271 | 0.3° | 0.1° |
C06 | C01 | C02 | H011 | 180.0° | 179.7° |
C06 | C01 | C02 | C16 | 179.6° | 178.6° |
C01 | C02 | C16 | C20 | 166.5° | 179.7° |
C01 | C02 | C16 | C17 | 15.3° | 0.0° |
C01 | C02 | C03 | H031 | 179.1° | 180.0° |
C02 | C01 | C06 | H061 | 179.6° | 179.9° |
C02 | C16 | C20 | C17 | 178.4° | 179.7° |
C02 | C16 | C20 | N19 | 179.3° | 179.9° |
C02 | C16 | C17 | N18 | 179.3° | 180.0° |
C16 | C02 | C01 | H011 | 0.4° | 1.2° |
C16 | C02 | C03 | H031 | 0.2° | 0.1° |
C02 | C16 | C17 | H171 | 0.7° | 0.1° |
C02 | C16 | C20 | H201 | 0.6° | 0.1° |
C16 | C20 | N19 | H201 | 180.0° | 180.0° |
C16 | C20 | N19 | N18 | 0.6° | 0.1° |
C20 | C16 | C17 | N18 | 0.9° | 0.3° |
C20 | C16 | C17 | H171 | 179.1° | 179.8° |
N19 | C20 | C16 | C17 | 0.9° | 0.2° |
C20 | N19 | N18 | C17 | 0.1° | 0.0° |
C20 | N19 | N18 | C21 | 179.7° | 179.8° |
C16 | C17 | N18 | N19 | 0.5° | 0.2° |
C16 | C17 | N18 | H171 | 180.0° | 180.0° |
C16 | C17 | N18 | C21 | 179.8° | 180.0° |
C17 | C16 | C20 | H201 | 179.1° | 179.7° |
N19 | N18 | C17 | C21 | 179.7° | 179.8° |
N19 | N18 | C17 | H171 | 179.5° | 179.8° |
N18 | N19 | C20 | H201 | 179.4° | 179.9° |
N19 | N18 | C21 | H212 | 0.0° | 89.7° |
N19 | N18 | C21 | H211 | 120.0° | 30.2° |
N19 | N18 | C21 | H213 | 120.0° | 150.2° |
C17 | N18 | C21 | H212 | 179.7° | 90.0° |
C17 | N18 | C21 | H211 | 60.3° | 150.1° |
C17 | N18 | C21 | H213 | 59.7° | 30.1° |
C21 | N18 | C17 | H171 | 0.2° | 0.1° |
N18 | C21 | H212 | H211 | 120.0° | 120.0° |
N18 | C21 | H212 | H213 | 120.0° | 120.1° |
N18 | C21 | H211 | H213 | 120.0° | 120.0° |
H011 | C01 | C06 | H061 | 0.4° | 0.2° |
H071 | C07 | C08 | H082 | 34.0° | 76.1° |
H071 | C07 | C08 | H081 | 152.9° | 44.4° |
H071 | C07 | N22 | H221 | 84.2° | 139.5° |
H082 | C08 | C09 | H092 | 166.2° | 42.1° |
H082 | C08 | C09 | H091 | 47.1° | 161.7° |
H081 | C08 | C09 | H092 | 47.3° | 78.5° |
H081 | C08 | C09 | H091 | 71.8° | 41.1° |
H153 | C15 | H151 | H152 | 120.0° | 120.0° |
H212 | C21 | H211 | H213 | 120.0° | 120.0° |
H241 | C24 | C25 | H251 | 0.3° | 0.0° |
H271 | C27 | C28 | H281 | 0.3° | 0.1° |