9PM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
C05 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.36Å | |
C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
C10 | C09 | doub | 1.41Å | 1.38Å | Aromatic |
C08 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
C08 | C11 | sing | 1.51Å | 1.51Å | |
N12 | C11 | sing | 1.47Å | 1.46Å | |
N12 | C13 | sing | 1.47Å | 1.47Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C14 | C21 | sing | 1.51Å | 1.51Å | |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
CL2 | C23 | sing | 1.74Å | 1.79Å | |
C23 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
C24 | C27 | sing | 1.43Å | 1.29Å | |
C27 | N28 | trip | 1.14Å | 1.16Å | |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C25 | H2 | sing | 1.08Å | 1.08Å | |
C26 | H3 | sing | 1.08Å | 1.08Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
N12 | H8 | sing | 1.01Å | 1.00Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.08Å | 1.08Å | |
C07 | H13 | sing | 1.08Å | 1.08Å | |
C06 | H14 | sing | 1.08Å | 1.08Å | |
C04 | H15 | sing | 1.08Å | 1.08Å | |
C03 | H16 | sing | 1.08Å | 1.08Å | |
N02 | H17 | sing | 0.97Å | 1.00Å | |
N02 | H18 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C04 | C05 | 119.4° | 118.3° |
C04 | C03 | C02 | 119.9° | 119.9° |
C03 | C04 | H15 | 120.3° | 120.8° |
C04 | C03 | H16 | 120.0° | 120.1° |
C04 | C05 | C06 | 120.8° | 121.3° |
C04 | C05 | C10 | 118.9° | 119.1° |
C05 | C04 | H15 | 120.3° | 120.9° |
C03 | C02 | N02 | 121.3° | 119.2° |
C03 | C02 | N01 | 119.6° | 121.5° |
C02 | C03 | H16 | 120.1° | 120.0° |
C05 | C06 | C07 | 119.7° | 119.7° |
C06 | C05 | C10 | 120.3° | 119.6° |
C05 | C06 | H14 | 120.2° | 120.2° |
C06 | C07 | C08 | 119.7° | 120.8° |
C06 | C07 | H13 | 120.2° | 119.5° |
C07 | C06 | H14 | 120.1° | 120.2° |
C05 | C10 | N01 | 120.9° | 119.9° |
C05 | C10 | C09 | 119.8° | 119.1° |
N02 | C02 | N01 | 119.1° | 119.3° |
C02 | N02 | H17 | 109.5° | 120.0° |
C02 | N02 | H18 | 109.5° | 120.0° |
C02 | N01 | C10 | 121.2° | 121.3° |
C07 | C08 | C09 | 120.4° | 121.0° |
C07 | C08 | C11 | 122.1° | 119.5° |
C08 | C07 | H13 | 120.2° | 119.6° |
N01 | C10 | C09 | 119.2° | 121.0° |
C10 | C09 | C08 | 120.1° | 119.8° |
C10 | C09 | H12 | 119.9° | 120.1° |
C09 | C08 | C11 | 117.5° | 119.5° |
C08 | C09 | H12 | 120.0° | 120.1° |
C08 | C11 | N12 | 114.5° | 109.5° |
C08 | C11 | H10 | 108.2° | 109.5° |
C08 | C11 | H11 | 108.2° | 109.5° |
C11 | N12 | C13 | 106.6° | 111.0° |
C11 | N12 | H8 | 110.2° | 111.0° |
N12 | C11 | H10 | 108.2° | 109.4° |
N12 | C11 | H11 | 108.2° | 109.5° |
N12 | C13 | C14 | 110.1° | 109.4° |
N12 | C13 | H6 | 109.3° | 109.5° |
N12 | C13 | H7 | 109.3° | 109.5° |
C13 | N12 | H8 | 110.2° | 111.0° |
C13 | C14 | C21 | 106.9° | 109.4° |
C13 | C14 | H4 | 110.1° | 109.5° |
C13 | C14 | H5 | 110.1° | 109.5° |
C14 | C13 | H6 | 109.3° | 109.5° |
C14 | C13 | H7 | 109.3° | 109.5° |
C14 | C21 | C22 | 120.5° | 119.8° |
C14 | C21 | C26 | 119.2° | 119.8° |
C21 | C14 | H4 | 110.1° | 109.5° |
C21 | C14 | H5 | 110.1° | 109.5° |
C21 | C22 | C23 | 119.9° | 120.1° |
C22 | C21 | C26 | 120.3° | 120.4° |
C21 | C22 | H1 | 120.0° | 119.9° |
C22 | C23 | CL2 | 119.5° | 120.1° |
C22 | C23 | C24 | 119.5° | 119.9° |
C23 | C22 | H1 | 120.0° | 120.0° |
C21 | C26 | C25 | 119.9° | 120.2° |
C21 | C26 | H3 | 120.0° | 119.9° |
CL2 | C23 | C24 | 121.0° | 120.0° |
C23 | C24 | C25 | 120.3° | 119.7° |
C23 | C24 | C27 | 121.0° | 120.2° |
C26 | C25 | C24 | 120.0° | 119.8° |
C26 | C25 | H2 | 120.0° | 120.1° |
C25 | C26 | H3 | 120.0° | 119.9° |
C25 | C24 | C27 | 118.7° | 120.1° |
C24 | C25 | H2 | 120.0° | 120.1° |
C24 | C27 | N28 | 176.2° | 180.0° |
H4 | C14 | H5 | 109.5° | 109.5° |
H6 | C13 | H7 | 109.5° | 109.5° |
H10 | C11 | H11 | 109.4° | 109.4° |
H17 | N02 | H18 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C04 | C05 | H15 | 180.0° | 180.0° |
C04 | C03 | C02 | H16 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 179.9° | 180.0° |
C03 | C04 | C05 | C10 | 0.2° | 0.3° |
C04 | C03 | C02 | N02 | 179.5° | 180.0° |
C04 | C03 | C02 | N01 | 1.4° | 0.0° |
C05 | C04 | C03 | C02 | 1.0° | 0.0° |
C04 | C05 | C06 | C10 | 179.9° | 179.7° |
C04 | C05 | C06 | C07 | 179.4° | 180.0° |
C04 | C05 | C10 | N01 | 0.2° | 0.6° |
C04 | C05 | C10 | C09 | 178.7° | 179.7° |
C04 | C05 | C06 | H14 | 0.6° | 0.3° |
C05 | C04 | C03 | H16 | 179.0° | 180.0° |
C03 | C02 | N02 | N01 | 179.1° | 180.0° |
C03 | C02 | N01 | C10 | 1.0° | 0.3° |
C02 | C03 | C04 | H15 | 179.0° | 180.0° |
C03 | C02 | N02 | H17 | 179.1° | 0.0° |
C03 | C02 | N02 | H18 | 59.1° | 180.0° |
C05 | C06 | C07 | H14 | 180.0° | 179.7° |
C05 | C06 | C07 | C08 | 0.1° | 0.0° |
C06 | C05 | C10 | N01 | 179.7° | 179.7° |
C06 | C05 | C10 | C09 | 1.4° | 0.5° |
C05 | C06 | C07 | H13 | 179.9° | 180.0° |
C06 | C05 | C04 | H15 | 0.1° | 0.0° |
C07 | C06 | C05 | C10 | 0.7° | 0.3° |
C06 | C07 | C08 | H13 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 0.2° | 0.1° |
C06 | C07 | C08 | C11 | 180.0° | 179.7° |
C05 | C10 | N01 | C02 | 0.2° | 0.6° |
C05 | C10 | N01 | C09 | 178.9° | 179.2° |
C05 | C10 | C09 | C08 | 1.6° | 0.5° |
C05 | C10 | C09 | H12 | 178.4° | 179.5° |
C10 | C05 | C06 | H14 | 179.3° | 180.0° |
C10 | C05 | C04 | H15 | 179.8° | 179.7° |
N02 | C02 | N01 | C10 | 179.9° | 179.7° |
N02 | C02 | C03 | H16 | 0.5° | 0.0° |
C02 | N02 | H17 | H18 | 120.0° | 180.0° |
C02 | N01 | C10 | C09 | 179.1° | 179.8° |
N01 | C02 | C03 | H16 | 178.6° | 180.0° |
N01 | C02 | N02 | H17 | 0.0° | 180.0° |
N01 | C02 | N02 | H18 | 120.0° | 0.0° |
C07 | C08 | C09 | C10 | 1.0° | 0.2° |
C07 | C08 | C09 | C11 | 179.8° | 179.8° |
C07 | C08 | C11 | N12 | 5.9° | 90.2° |
C07 | C08 | C11 | H10 | 114.9° | 149.7° |
C07 | C08 | C11 | H11 | 126.7° | 29.8° |
C07 | C08 | C09 | H12 | 179.0° | 179.8° |
C08 | C07 | C06 | H14 | 179.9° | 179.7° |
N01 | C10 | C09 | C08 | 179.6° | 179.7° |
N01 | C10 | C09 | H12 | 0.4° | 0.3° |
C10 | C09 | C08 | H12 | 180.0° | 180.0° |
C10 | C09 | C08 | C11 | 179.3° | 180.0° |
C09 | C08 | C11 | N12 | 174.4° | 90.0° |
C09 | C08 | C11 | H10 | 64.9° | 30.0° |
C09 | C08 | C11 | H11 | 53.6° | 150.0° |
C09 | C08 | C07 | H13 | 179.8° | 180.0° |
C08 | C11 | N12 | H10 | 120.8° | 120.1° |
C08 | C11 | N12 | H11 | 120.8° | 120.0° |
C08 | C11 | N12 | C13 | 169.2° | 180.0° |
C08 | C11 | N12 | H8 | 71.2° | 56.0° |
C08 | C11 | H10 | H11 | 117.7° | 120.0° |
C11 | C08 | C09 | H12 | 0.7° | 0.0° |
C11 | C08 | C07 | H13 | 0.0° | 0.2° |
C11 | N12 | C13 | H8 | 119.6° | 124.0° |
C11 | N12 | C13 | C14 | 97.8° | 180.0° |
C11 | N12 | C13 | H6 | 142.1° | 60.0° |
C11 | N12 | C13 | H7 | 22.3° | 60.0° |
N12 | C11 | H10 | H11 | 117.7° | 119.9° |
N12 | C13 | C14 | H6 | 120.1° | 120.0° |
N12 | C13 | C14 | H7 | 120.1° | 120.0° |
N12 | C13 | C14 | C21 | 164.5° | 180.0° |
N12 | C13 | C14 | H4 | 75.9° | 60.0° |
N12 | C13 | C14 | H5 | 44.9° | 60.0° |
N12 | C13 | H6 | H7 | 119.7° | 120.0° |
C13 | N12 | C11 | H10 | 48.5° | 60.0° |
C13 | N12 | C11 | H11 | 70.0° | 60.0° |
C13 | C14 | C21 | H4 | 119.6° | 120.0° |
C13 | C14 | C21 | H5 | 119.6° | 120.0° |
C13 | C14 | C21 | C22 | 91.7° | 90.0° |
C13 | C14 | C21 | C26 | 87.1° | 90.3° |
C13 | C14 | H4 | H5 | 121.2° | 120.0° |
C14 | C13 | H6 | H7 | 119.7° | 120.0° |
C14 | C13 | N12 | H8 | 21.7° | 56.0° |
C14 | C21 | C22 | C26 | 178.8° | 179.7° |
C14 | C21 | C22 | C23 | 179.3° | 180.0° |
C14 | C21 | C26 | C25 | 179.3° | 179.8° |
C14 | C21 | C22 | H1 | 0.7° | 0.0° |
C14 | C21 | C26 | H3 | 0.7° | 0.3° |
C21 | C14 | H4 | H5 | 121.1° | 120.0° |
C21 | C14 | C13 | H6 | 44.4° | 60.0° |
C21 | C14 | C13 | H7 | 75.5° | 60.0° |
C21 | C22 | C23 | H1 | 180.0° | 180.0° |
C21 | C22 | C23 | CL2 | 179.6° | 180.0° |
C21 | C22 | C23 | C24 | 0.1° | 0.0° |
C22 | C21 | C26 | C25 | 0.5° | 0.5° |
C22 | C21 | C26 | H3 | 179.5° | 180.0° |
C22 | C21 | C14 | H4 | 148.7° | 150.0° |
C22 | C21 | C14 | H5 | 27.9° | 30.0° |
C23 | C22 | C21 | C26 | 0.5° | 0.3° |
C22 | C23 | CL2 | C24 | 179.7° | 180.0° |
C22 | C23 | C24 | C25 | 0.3° | 0.0° |
C22 | C23 | C24 | C27 | 179.6° | 179.7° |
C21 | C26 | C25 | H3 | 180.0° | 179.5° |
C21 | C26 | C25 | C24 | 0.1° | 0.5° |
C26 | C21 | C22 | H1 | 179.5° | 179.7° |
C21 | C26 | C25 | H2 | 180.0° | 179.5° |
C26 | C21 | C14 | H4 | 32.5° | 29.7° |
C26 | C21 | C14 | H5 | 153.2° | 149.7° |
CL2 | C23 | C24 | C25 | 180.0° | 180.0° |
CL2 | C23 | C24 | C27 | 0.8° | 0.2° |
CL2 | C23 | C22 | H1 | 0.4° | 0.0° |
C23 | C24 | C25 | C26 | 0.3° | 0.3° |
C23 | C24 | C25 | C27 | 179.3° | 179.7° |
C23 | C24 | C27 | N28 | 128.8° | 143.5° |
C24 | C23 | C22 | H1 | 179.9° | 180.0° |
C23 | C24 | C25 | H2 | 179.7° | 179.7° |
C26 | C25 | C24 | H2 | 180.0° | 180.0° |
C26 | C25 | C24 | C27 | 179.6° | 180.0° |
C25 | C24 | C27 | N28 | 50.5° | 36.3° |
C24 | C25 | C26 | H3 | 179.9° | 180.0° |
C27 | C24 | C25 | H2 | 0.4° | 0.0° |
H2 | C25 | C26 | H3 | 0.1° | 0.0° |
H4 | C14 | C13 | H6 | 164.0° | 180.0° |
H4 | C14 | C13 | H7 | 44.1° | 60.0° |
H5 | C14 | C13 | H6 | 75.2° | 59.9° |
H5 | C14 | C13 | H7 | 164.9° | 180.0° |
H6 | C13 | N12 | H8 | 98.4° | 63.9° |
H7 | C13 | N12 | H8 | 141.8° | 176.0° |
H8 | N12 | C11 | H10 | 168.0° | 64.0° |
H8 | N12 | C11 | H11 | 49.6° | 176.0° |
H13 | C07 | C06 | H14 | 0.1° | 0.3° |
H15 | C04 | C03 | H16 | 1.0° | 0.0° |