CGQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
C1 | C9 | sing | 1.48Å | 1.44Å | |
C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
C2 | H21 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
C3 | C7 | sing | 1.47Å | 1.45Å | |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | H41 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | H51 | sing | 1.08Å | 1.10Å | |
C6 | H61 | sing | 1.08Å | 1.10Å | |
C7 | N8 | doub | 1.30Å | 1.29Å | |
C7 | H71 | sing | 1.08Å | 1.10Å | |
N8 | N12 | sing | 1.40Å | 1.38Å | |
C9 | N10 | doub | 1.33Å | 1.35Å | |
C9 | N11 | sing | 1.33Å | 1.29Å | |
N10 | H101 | sing | 0.97Å | 1.02Å | |
N10 | H102 | sing | 0.97Å | 1.02Å | |
N11 | H111 | sing | 0.97Å | 1.02Å | |
N11 | H112 | sing | 0.97Å | 1.02Å | |
N12 | C13 | sing | 1.34Å | 1.35Å | |
N12 | H121 | sing | 0.97Å | 1.02Å | |
C13 | N15 | sing | 1.37Å | 1.43Å | |
C13 | N19 | doub | 1.34Å | 1.28Å | |
N15 | H151 | sing | 0.97Å | 1.02Å | |
N15 | H152 | sing | 0.97Å | 1.02Å | |
N19 | N20 | sing | 1.40Å | 1.32Å | |
N19 | H191 | sing | 0.97Å | 1.02Å | |
N20 | C21 | doub | 1.30Å | 1.29Å | |
C21 | C22 | sing | 1.47Å | 1.45Å | |
C21 | H211 | sing | 1.08Å | 1.10Å | |
C22 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
C22 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
C23 | H231 | sing | 1.08Å | 1.10Å | |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | H241 | sing | 1.08Å | 1.10Å | |
C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
C25 | H251 | sing | 1.08Å | 1.10Å | |
C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
C26 | C28 | sing | 1.48Å | 1.45Å | |
C27 | H271 | sing | 1.08Å | 1.10Å | |
C28 | N29 | doub | 1.33Å | 1.30Å | |
C28 | N30 | sing | 1.33Å | 1.37Å | |
N29 | H291 | sing | 0.97Å | 1.02Å | |
N29 | H292 | sing | 0.97Å | 1.02Å | |
N30 | H301 | sing | 0.97Å | 1.02Å | |
N30 | H302 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.7° | 119.9° |
C2 | C1 | C9 | 118.4° | 120.0° |
C1 | C2 | C3 | 119.5° | 119.7° |
C1 | C2 | H21 | 120.4° | 120.1° |
C6 | C1 | C9 | 121.8° | 120.1° |
C1 | C6 | C5 | 120.9° | 120.2° |
C1 | C6 | H61 | 119.2° | 119.9° |
C1 | C9 | N10 | 117.1° | 120.0° |
C1 | C9 | N11 | 121.9° | 119.9° |
C3 | C2 | H21 | 120.1° | 120.2° |
C2 | C3 | C4 | 120.6° | 119.8° |
C2 | C3 | C7 | 119.6° | 120.1° |
C4 | C3 | C7 | 119.5° | 120.1° |
C3 | C4 | C5 | 119.7° | 120.1° |
C3 | C4 | H41 | 119.8° | 120.0° |
C3 | C7 | N8 | 120.6° | 120.0° |
C3 | C7 | H71 | 125.3° | 120.0° |
C5 | C4 | H41 | 120.4° | 119.9° |
C4 | C5 | C6 | 119.2° | 120.3° |
C4 | C5 | H51 | 120.6° | 119.9° |
C6 | C5 | H51 | 120.2° | 119.8° |
C5 | C6 | H61 | 119.9° | 119.9° |
N8 | C7 | H71 | 114.1° | 120.0° |
C7 | N8 | N12 | 118.5° | 120.0° |
N8 | N12 | C13 | 122.7° | 120.0° |
N8 | N12 | H121 | 107.5° | 120.0° |
N10 | C9 | N11 | 121.0° | 120.0° |
C9 | N10 | H101 | 117.1° | 120.0° |
C9 | N10 | H102 | 121.0° | 120.0° |
C9 | N11 | H111 | 107.8° | 120.0° |
C9 | N11 | H112 | 121.9° | 119.9° |
H101 | N10 | H102 | 121.9° | 120.0° |
H111 | N11 | H112 | 107.8° | 120.0° |
C13 | N12 | H121 | 107.5° | 120.0° |
N12 | C13 | N15 | 121.1° | 120.0° |
N12 | C13 | N19 | 116.1° | 120.0° |
N15 | C13 | N19 | 122.5° | 120.0° |
C13 | N15 | H151 | 108.1° | 120.0° |
C13 | N15 | H152 | 121.1° | 120.0° |
C13 | N19 | N20 | 125.8° | 120.0° |
C13 | N19 | H191 | 115.3° | 120.0° |
H151 | N15 | H152 | 108.1° | 120.0° |
N20 | N19 | H191 | 118.9° | 120.0° |
N19 | N20 | C21 | 115.9° | 120.0° |
N20 | C21 | C22 | 121.5° | 120.0° |
N20 | C21 | H211 | 113.5° | 120.0° |
C22 | C21 | H211 | 125.0° | 120.0° |
C21 | C22 | C23 | 121.7° | 120.1° |
C21 | C22 | C27 | 118.4° | 120.1° |
C23 | C22 | C27 | 119.9° | 119.8° |
C22 | C23 | C24 | 119.1° | 120.1° |
C22 | C23 | H231 | 119.7° | 120.0° |
C22 | C27 | C26 | 121.4° | 119.7° |
C22 | C27 | H271 | 119.5° | 120.2° |
C24 | C23 | H231 | 121.3° | 119.9° |
C23 | C24 | C25 | 120.6° | 120.3° |
C23 | C24 | H241 | 120.1° | 119.9° |
C25 | C24 | H241 | 119.3° | 119.8° |
C24 | C25 | C26 | 120.6° | 120.2° |
C24 | C25 | H251 | 119.9° | 119.9° |
C26 | C25 | H251 | 119.5° | 119.9° |
C25 | C26 | C27 | 118.5° | 119.9° |
C25 | C26 | C28 | 122.2° | 120.1° |
C27 | C26 | C28 | 119.3° | 120.0° |
C26 | C27 | H271 | 119.1° | 120.1° |
C26 | C28 | N29 | 121.0° | 119.9° |
C26 | C28 | N30 | 119.3° | 120.0° |
N29 | C28 | N30 | 119.6° | 120.0° |
C28 | N29 | H291 | 121.0° | 119.9° |
C28 | N29 | H292 | 119.6° | 120.0° |
C28 | N30 | H301 | 108.7° | 120.0° |
C28 | N30 | H302 | 119.3° | 120.0° |
H291 | N29 | H292 | 119.3° | 120.0° |
H301 | N30 | H302 | 108.7° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C9 | 177.0° | 179.7° |
C1 | C2 | C3 | H21 | 180.0° | 179.5° |
C1 | C2 | C3 | C4 | 3.2° | 0.5° |
C1 | C2 | C3 | C7 | 177.2° | 179.7° |
C2 | C1 | C6 | C5 | 6.5° | 0.3° |
C2 | C1 | C6 | H61 | 173.5° | 179.8° |
C2 | C1 | C9 | N10 | 21.3° | 0.3° |
C2 | C1 | C9 | N11 | 158.6° | 179.7° |
C6 | C1 | C2 | C3 | 4.8° | 0.6° |
C6 | C1 | C2 | H21 | 175.2° | 180.0° |
C1 | C6 | C5 | C4 | 6.5° | 0.0° |
C1 | C6 | C5 | H61 | 180.0° | 179.9° |
C1 | C6 | C5 | H51 | 173.5° | 180.0° |
C6 | C1 | C9 | N10 | 161.6° | 180.0° |
C6 | C1 | C9 | N11 | 18.5° | 0.0° |
C9 | C1 | C2 | C3 | 178.1° | 179.8° |
C9 | C1 | C2 | H21 | 1.9° | 0.3° |
C9 | C1 | C6 | C5 | 176.5° | 180.0° |
C9 | C1 | C6 | H61 | 3.5° | 0.1° |
C1 | C9 | N10 | N11 | 179.9° | 180.0° |
C1 | C9 | N10 | H101 | 180.0° | 180.0° |
C1 | C9 | N10 | H102 | 0.1° | 0.0° |
C1 | C9 | N11 | H111 | 54.7° | 0.0° |
C1 | C9 | N11 | H112 | 180.0° | 179.7° |
C2 | C3 | C4 | C7 | 174.0° | 179.8° |
C2 | C3 | C4 | C5 | 3.3° | 0.2° |
C2 | C3 | C4 | H41 | 176.7° | 179.8° |
C2 | C3 | C7 | N8 | 170.5° | 179.8° |
C2 | C3 | C7 | H71 | 9.6° | 0.3° |
H21 | C2 | C3 | C4 | 176.8° | 180.0° |
H21 | C2 | C3 | C7 | 2.8° | 0.2° |
C3 | C4 | C5 | H41 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 4.8° | 0.1° |
C3 | C4 | C5 | H51 | 175.1° | 180.0° |
C4 | C3 | C7 | N8 | 15.5° | 0.0° |
C4 | C3 | C7 | H71 | 164.5° | 179.9° |
C7 | C3 | C4 | C5 | 177.3° | 180.0° |
C7 | C3 | C4 | H41 | 2.7° | 0.0° |
C3 | C7 | N8 | H71 | 180.0° | 179.9° |
C3 | C7 | N8 | N12 | 179.9° | 180.0° |
C4 | C5 | C6 | H51 | 180.0° | 179.9° |
C4 | C5 | C6 | H61 | 173.5° | 179.9° |
H41 | C4 | C5 | C6 | 175.2° | 180.0° |
H41 | C4 | C5 | H51 | 4.8° | 0.0° |
H51 | C5 | C6 | H61 | 6.5° | 0.0° |
C7 | N8 | N12 | C13 | 177.7° | 180.0° |
C7 | N8 | N12 | H121 | 52.4° | 0.1° |
H71 | C7 | N8 | N12 | 0.1° | 0.1° |
N8 | N12 | C13 | H121 | 125.2° | 179.9° |
N8 | N12 | C13 | N15 | 6.6° | 0.0° |
N8 | N12 | C13 | N19 | 180.0° | 180.0° |
C9 | N10 | H101 | H102 | 179.9° | 180.0° |
N10 | C9 | N11 | H111 | 125.2° | 180.0° |
N10 | C9 | N11 | H112 | 0.1° | 0.4° |
N11 | C9 | N10 | H101 | 0.1° | 0.0° |
N11 | C9 | N10 | H102 | 180.0° | 180.0° |
C9 | N11 | H111 | H112 | 133.3° | 179.6° |
N12 | C13 | N15 | N19 | 172.9° | 180.0° |
N12 | C13 | N15 | H151 | 54.8° | 180.0° |
N12 | C13 | N15 | H152 | 180.0° | 0.0° |
N12 | C13 | N19 | N20 | 174.4° | 180.0° |
N12 | C13 | N19 | H191 | 5.6° | 0.0° |
H121 | N12 | C13 | N15 | 131.8° | 179.9° |
H121 | N12 | C13 | N19 | 54.8° | 0.0° |
C13 | N15 | H151 | H152 | 132.7° | 180.0° |
N15 | C13 | N19 | N20 | 1.2° | 0.1° |
N15 | C13 | N19 | H191 | 178.8° | 180.0° |
N19 | C13 | N15 | H151 | 118.2° | 0.0° |
N19 | C13 | N15 | H152 | 7.1° | 180.0° |
C13 | N19 | N20 | H191 | 180.0° | 179.9° |
C13 | N19 | N20 | C21 | 162.4° | 180.0° |
N19 | N20 | C21 | C22 | 177.7° | 180.0° |
N19 | N20 | C21 | H211 | 2.4° | 0.1° |
H191 | N19 | N20 | C21 | 17.6° | 0.1° |
N20 | C21 | C22 | H211 | 180.0° | 179.9° |
N20 | C21 | C22 | C23 | 8.2° | 0.1° |
N20 | C21 | C22 | C27 | 171.2° | 179.7° |
C21 | C22 | C23 | C27 | 179.3° | 179.8° |
C21 | C22 | C23 | C24 | 179.7° | 180.0° |
C21 | C22 | C23 | H231 | 0.3° | 0.0° |
C21 | C22 | C27 | C26 | 180.0° | 179.7° |
C21 | C22 | C27 | H271 | 0.0° | 0.1° |
H211 | C21 | C22 | C23 | 171.8° | 180.0° |
H211 | C21 | C22 | C27 | 8.9° | 0.2° |
C22 | C23 | C24 | H231 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 1.9° | 0.0° |
C22 | C23 | C24 | H241 | 178.1° | 179.9° |
C23 | C22 | C27 | C26 | 0.7° | 0.5° |
C23 | C22 | C27 | H271 | 179.3° | 179.9° |
C27 | C22 | C23 | C24 | 1.0° | 0.2° |
C27 | C22 | C23 | H231 | 179.1° | 179.8° |
C22 | C27 | C26 | C25 | 1.3° | 0.5° |
C22 | C27 | C26 | H271 | 180.0° | 179.5° |
C22 | C27 | C26 | C28 | 177.2° | 179.8° |
C23 | C24 | C25 | H241 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 2.6° | 0.0° |
C23 | C24 | C25 | H251 | 177.4° | 180.0° |
H231 | C23 | C24 | C25 | 178.1° | 180.0° |
H231 | C23 | C24 | H241 | 1.9° | 0.1° |
C24 | C25 | C26 | H251 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 2.2° | 0.2° |
C24 | C25 | C26 | C28 | 176.2° | 180.0° |
H241 | C24 | C25 | C26 | 177.4° | 179.9° |
H241 | C24 | C25 | H251 | 2.6° | 0.1° |
C25 | C26 | C27 | C28 | 178.4° | 179.7° |
C25 | C26 | C27 | H271 | 178.7° | 179.9° |
C25 | C26 | C28 | N29 | 22.0° | 0.0° |
C25 | C26 | C28 | N30 | 157.7° | 180.0° |
H251 | C25 | C26 | C27 | 177.8° | 179.7° |
H251 | C25 | C26 | C28 | 3.9° | 0.0° |
C27 | C26 | C28 | N29 | 159.6° | 179.7° |
C27 | C26 | C28 | N30 | 20.6° | 0.3° |
C28 | C26 | C27 | H271 | 2.8° | 0.2° |
C26 | C28 | N29 | N30 | 179.8° | 180.0° |
C26 | C28 | N29 | H291 | 180.0° | 180.0° |
C26 | C28 | N29 | H292 | 0.3° | 0.0° |
C26 | C28 | N30 | H301 | 54.7° | 0.0° |
C26 | C28 | N30 | H302 | 180.0° | 180.0° |
C28 | N29 | H291 | H292 | 179.7° | 180.0° |
N29 | C28 | N30 | H301 | 125.0° | 180.0° |
N29 | C28 | N30 | H302 | 0.2° | 0.0° |
N30 | C28 | N29 | H291 | 0.2° | 0.0° |
N30 | C28 | N29 | H292 | 180.0° | 180.0° |
C28 | N30 | H301 | H302 | 131.3° | 180.0° |