9P7
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 | 1.39Å | Aromatic |
C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
C06 | C07 | doub | 1.36Å | 1.40Å | Aromatic |
C05 | C10 | doub | 1.42Å | 1.39Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.35Å | |
C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
C10 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
C08 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
C08 | C11 | sing | 1.51Å | 1.52Å | |
C11 | N12 | sing | 1.47Å | 1.46Å | |
N12 | C13 | sing | 1.47Å | 1.47Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C14 | C21 | sing | 1.51Å | 1.50Å | |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | C23 | sing | 1.51Å | 1.50Å | |
C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
C24 | C28 | sing | 1.43Å | 1.28Å | |
C28 | N29 | trip | 1.14Å | 1.15Å | |
C11 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C25 | H7 | sing | 1.08Å | 1.08Å | |
C27 | H8 | sing | 1.09Å | 1.10Å | |
C27 | H9 | sing | 1.09Å | 1.10Å | |
C27 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
C26 | H12 | sing | 1.08Å | 1.08Å | |
N12 | H13 | sing | 1.01Å | 1.00Å | |
C09 | H15 | sing | 1.08Å | 1.08Å | |
C07 | H16 | sing | 1.08Å | 1.08Å | |
C06 | H17 | sing | 1.08Å | 1.08Å | |
C04 | H18 | sing | 1.08Å | 1.08Å | |
C03 | H19 | sing | 1.08Å | 1.08Å | |
N02 | H20 | sing | 0.97Å | 1.00Å | |
N02 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C04 | C05 | 118.6° | 118.3° |
C04 | C03 | C02 | 120.1° | 119.8° |
C03 | C04 | H18 | 120.7° | 120.9° |
C04 | C03 | H19 | 119.9° | 120.0° |
C04 | C05 | C06 | 121.2° | 121.2° |
C04 | C05 | C10 | 119.2° | 119.2° |
C05 | C04 | H18 | 120.7° | 120.9° |
C03 | C02 | N02 | 120.6° | 119.2° |
C03 | C02 | N01 | 120.4° | 121.6° |
C02 | C03 | H19 | 119.9° | 120.1° |
C05 | C06 | C07 | 119.7° | 119.7° |
C06 | C05 | C10 | 119.6° | 119.6° |
C05 | C06 | H17 | 120.1° | 120.1° |
C06 | C07 | C08 | 120.5° | 120.8° |
C06 | C07 | H16 | 119.7° | 119.6° |
C07 | C06 | H17 | 120.2° | 120.2° |
C05 | C10 | N01 | 120.9° | 119.9° |
C05 | C10 | C09 | 120.4° | 119.1° |
N02 | C02 | N01 | 119.0° | 119.2° |
C02 | N02 | H20 | 109.5° | 119.9° |
C02 | N02 | H21 | 109.5° | 120.0° |
C02 | N01 | C10 | 120.7° | 121.2° |
C07 | C08 | C09 | 119.0° | 121.0° |
C07 | C08 | C11 | 123.4° | 119.4° |
C08 | C07 | H16 | 119.8° | 119.6° |
N01 | C10 | C09 | 118.7° | 121.0° |
C10 | C09 | C08 | 120.8° | 119.8° |
C10 | C09 | H15 | 119.6° | 120.1° |
C09 | C08 | C11 | 117.6° | 119.5° |
C08 | C09 | H15 | 119.6° | 120.1° |
C08 | C11 | N12 | 114.2° | 109.5° |
C08 | C11 | H1 | 108.3° | 109.4° |
C08 | C11 | H2 | 108.3° | 109.5° |
C11 | N12 | C13 | 107.4° | 111.0° |
N12 | C11 | H1 | 108.3° | 109.5° |
N12 | C11 | H2 | 108.3° | 109.5° |
C11 | N12 | H13 | 110.0° | 111.0° |
N12 | C13 | C14 | 110.8° | 109.5° |
N12 | C13 | H3 | 109.1° | 109.4° |
N12 | C13 | H4 | 109.2° | 109.5° |
C13 | N12 | H13 | 110.0° | 111.0° |
C13 | C14 | C21 | 109.5° | 109.5° |
C14 | C13 | H3 | 109.1° | 109.5° |
C14 | C13 | H4 | 109.1° | 109.5° |
C13 | C14 | H5 | 109.5° | 109.5° |
C13 | C14 | H6 | 109.5° | 109.5° |
C14 | C21 | C22 | 120.7° | 119.8° |
C14 | C21 | C26 | 119.0° | 119.8° |
C21 | C14 | H5 | 109.4° | 109.4° |
C21 | C14 | H6 | 109.5° | 109.4° |
C21 | C22 | C23 | 120.4° | 120.1° |
C22 | C21 | C26 | 120.3° | 120.3° |
C21 | C22 | H11 | 119.8° | 119.9° |
C22 | C23 | C27 | 122.8° | 120.0° |
C22 | C23 | C24 | 119.2° | 119.9° |
C23 | C22 | H11 | 119.8° | 120.0° |
C27 | C23 | C24 | 118.0° | 120.0° |
C23 | C27 | H8 | 109.5° | 109.5° |
C23 | C27 | H9 | 109.5° | 109.4° |
C23 | C27 | H10 | 109.4° | 109.4° |
C21 | C26 | C25 | 119.6° | 120.1° |
C21 | C26 | H12 | 120.2° | 119.9° |
C23 | C24 | C25 | 121.0° | 119.7° |
C23 | C24 | C28 | 119.3° | 120.2° |
C26 | C25 | C24 | 119.5° | 119.8° |
C26 | C25 | H7 | 120.3° | 120.1° |
C25 | C26 | H12 | 120.2° | 119.9° |
C25 | C24 | C28 | 119.7° | 120.2° |
C24 | C25 | H7 | 120.3° | 120.1° |
C24 | C28 | N29 | 177.3° | 180.0° |
H1 | C11 | H2 | 109.5° | 109.5° |
H3 | C13 | H4 | 109.5° | 109.4° |
H5 | C14 | H6 | 109.5° | 109.5° |
H8 | C27 | H9 | 109.4° | 109.5° |
H8 | C27 | H10 | 109.5° | 109.5° |
H9 | C27 | H10 | 109.5° | 109.5° |
H20 | N02 | H21 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C04 | C05 | H18 | 180.0° | 180.0° |
C04 | C03 | C02 | H19 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 180.0° | 180.0° |
C03 | C04 | C05 | C10 | 0.6° | 0.0° |
C04 | C03 | C02 | N02 | 178.7° | 180.0° |
C04 | C03 | C02 | N01 | 1.6° | 0.0° |
C05 | C04 | C03 | C02 | 1.5° | 0.0° |
C04 | C05 | C06 | C10 | 179.4° | 180.0° |
C04 | C05 | C06 | C07 | 179.7° | 180.0° |
C04 | C05 | C10 | N01 | 0.2° | 0.0° |
C04 | C05 | C10 | C09 | 180.0° | 179.8° |
C04 | C05 | C06 | H17 | 0.3° | 0.1° |
C05 | C04 | C03 | H19 | 178.5° | 179.9° |
C03 | C02 | N02 | N01 | 179.7° | 179.9° |
C03 | C02 | N01 | C10 | 0.7° | 0.0° |
C02 | C03 | C04 | H18 | 178.5° | 180.0° |
C03 | C02 | N02 | H20 | 179.7° | 0.1° |
C03 | C02 | N02 | H21 | 59.7° | 180.0° |
C05 | C06 | C07 | H17 | 180.0° | 179.9° |
C05 | C06 | C07 | C08 | 0.8° | 0.2° |
C06 | C05 | C10 | N01 | 179.1° | 180.0° |
C06 | C05 | C10 | C09 | 0.6° | 0.3° |
C05 | C06 | C07 | H16 | 179.2° | 180.0° |
C06 | C05 | C04 | H18 | 0.0° | 0.0° |
C07 | C06 | C05 | C10 | 0.3° | 0.0° |
C06 | C07 | C08 | H16 | 180.0° | 179.8° |
C06 | C07 | C08 | C09 | 1.6° | 0.3° |
C06 | C07 | C08 | C11 | 178.4° | 179.8° |
C05 | C10 | N01 | C02 | 0.2° | 0.0° |
C05 | C10 | N01 | C09 | 179.7° | 179.8° |
C05 | C10 | C09 | C08 | 0.2° | 0.2° |
C05 | C10 | C09 | H15 | 179.8° | 179.7° |
C10 | C05 | C06 | H17 | 179.7° | 180.0° |
C10 | C05 | C04 | H18 | 179.4° | 180.0° |
N02 | C02 | N01 | C10 | 179.6° | 180.0° |
N02 | C02 | C03 | H19 | 1.3° | 0.1° |
C02 | N02 | H20 | H21 | 120.0° | 179.9° |
C02 | N01 | C10 | C09 | 179.9° | 179.8° |
N01 | C02 | C03 | H19 | 178.4° | 179.9° |
N01 | C02 | N02 | H20 | 0.0° | 180.0° |
N01 | C02 | N02 | H21 | 120.0° | 0.1° |
C07 | C08 | C09 | C10 | 1.3° | 0.1° |
C07 | C08 | C09 | C11 | 180.0° | 180.0° |
C07 | C08 | C11 | N12 | 42.9° | 90.0° |
C07 | C08 | C11 | H1 | 77.8° | 150.0° |
C07 | C08 | C11 | H2 | 163.6° | 30.0° |
C07 | C08 | C09 | H15 | 178.7° | 180.0° |
C08 | C07 | C06 | H17 | 179.2° | 179.7° |
N01 | C10 | C09 | C08 | 180.0° | 180.0° |
N01 | C10 | C09 | H15 | 0.1° | 0.0° |
C10 | C09 | C08 | H15 | 180.0° | 179.9° |
C10 | C09 | C08 | C11 | 178.7° | 180.0° |
C09 | C08 | C11 | N12 | 137.1° | 89.9° |
C09 | C08 | C11 | H1 | 102.2° | 30.1° |
C09 | C08 | C11 | H2 | 16.4° | 150.0° |
C09 | C08 | C07 | H16 | 178.4° | 179.9° |
C08 | C11 | N12 | H1 | 120.7° | 120.0° |
C08 | C11 | N12 | H2 | 120.7° | 120.0° |
C08 | C11 | N12 | C13 | 172.9° | 180.0° |
C08 | C11 | H1 | H2 | 117.9° | 120.0° |
C08 | C11 | N12 | H13 | 53.2° | 56.0° |
C11 | C08 | C09 | H15 | 1.3° | 0.0° |
C11 | C08 | C07 | H16 | 1.5° | 0.0° |
C11 | N12 | C13 | H13 | 119.6° | 124.0° |
C11 | N12 | C13 | C14 | 159.1° | 180.0° |
N12 | C11 | H1 | H2 | 117.9° | 120.0° |
C11 | N12 | C13 | H3 | 80.7° | 60.0° |
C11 | N12 | C13 | H4 | 38.9° | 59.9° |
N12 | C13 | C14 | H3 | 120.2° | 120.0° |
N12 | C13 | C14 | H4 | 120.2° | 120.0° |
N12 | C13 | C14 | C21 | 155.8° | 180.0° |
C13 | N12 | C11 | H1 | 66.4° | 60.0° |
C13 | N12 | C11 | H2 | 52.2° | 60.0° |
N12 | C13 | H3 | H4 | 119.4° | 120.0° |
N12 | C13 | C14 | H5 | 84.2° | 60.0° |
N12 | C13 | C14 | H6 | 35.8° | 60.0° |
C13 | C14 | C21 | H5 | 120.0° | 120.0° |
C13 | C14 | C21 | H6 | 120.0° | 120.0° |
C13 | C14 | C21 | C22 | 113.8° | 90.0° |
C13 | C14 | C21 | C26 | 66.7° | 89.7° |
C14 | C13 | H3 | H4 | 119.4° | 120.1° |
C13 | C14 | H5 | H6 | 120.0° | 120.1° |
C14 | C13 | N12 | H13 | 39.4° | 56.0° |
C14 | C21 | C22 | C26 | 179.5° | 179.8° |
C14 | C21 | C22 | C23 | 179.8° | 180.0° |
C14 | C21 | C26 | C25 | 180.0° | 179.8° |
C21 | C14 | C13 | H3 | 35.6° | 60.0° |
C21 | C14 | C13 | H4 | 84.0° | 60.0° |
C21 | C14 | H5 | H6 | 120.0° | 120.0° |
C14 | C21 | C22 | H11 | 0.2° | 0.3° |
C14 | C21 | C26 | H12 | 0.0° | 0.0° |
C21 | C22 | C23 | H11 | 180.0° | 179.7° |
C21 | C22 | C23 | C27 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.2° | 0.0° |
C22 | C21 | C26 | C25 | 0.5° | 0.5° |
C22 | C21 | C14 | H5 | 126.2° | 30.0° |
C22 | C21 | C14 | H6 | 6.3° | 150.0° |
C22 | C21 | C26 | H12 | 179.5° | 179.7° |
C22 | C23 | C27 | C24 | 179.8° | 179.9° |
C23 | C22 | C21 | C26 | 0.3° | 0.3° |
C22 | C23 | C24 | C25 | 0.3° | 0.0° |
C22 | C23 | C24 | C28 | 179.2° | 179.7° |
C22 | C23 | C27 | H8 | 90.1° | 90.0° |
C22 | C23 | C27 | H9 | 149.9° | 30.1° |
C22 | C23 | C27 | H10 | 29.9° | 150.0° |
C27 | C23 | C24 | C25 | 179.9° | 180.0° |
C27 | C23 | C24 | C28 | 1.0° | 0.4° |
C23 | C27 | H8 | H9 | 120.0° | 120.0° |
C23 | C27 | H8 | H10 | 120.0° | 120.0° |
C23 | C27 | H9 | H10 | 120.0° | 119.9° |
C27 | C23 | C22 | H11 | 0.0° | 0.3° |
C21 | C26 | C25 | H12 | 180.0° | 179.8° |
C21 | C26 | C25 | C24 | 0.6° | 0.5° |
C26 | C21 | C14 | H5 | 53.3° | 150.3° |
C26 | C21 | C14 | H6 | 173.2° | 30.3° |
C21 | C26 | C25 | H7 | 179.5° | 179.5° |
C26 | C21 | C22 | H11 | 179.7° | 180.0° |
C23 | C24 | C25 | C26 | 0.5° | 0.3° |
C23 | C24 | C25 | C28 | 178.8° | 179.7° |
C23 | C24 | C28 | N29 | 149.8° | 24.4° |
C23 | C24 | C25 | H7 | 179.5° | 179.7° |
C24 | C23 | C27 | H8 | 90.1° | 89.9° |
C24 | C23 | C27 | H9 | 29.9° | 150.0° |
C24 | C23 | C27 | H10 | 149.9° | 30.1° |
C24 | C23 | C22 | H11 | 179.8° | 179.8° |
C26 | C25 | C24 | H7 | 180.0° | 180.0° |
C26 | C25 | C24 | C28 | 179.3° | 180.0° |
C25 | C24 | C28 | N29 | 29.1° | 155.9° |
C24 | C25 | C26 | H12 | 179.4° | 179.7° |
C28 | C24 | C25 | H7 | 0.7° | 0.0° |
H1 | C11 | N12 | H13 | 173.9° | 64.0° |
H2 | C11 | N12 | H13 | 67.5° | 176.0° |
H3 | C13 | C14 | H5 | 155.6° | 59.9° |
H3 | C13 | C14 | H6 | 84.4° | 180.0° |
H3 | C13 | N12 | H13 | 159.6° | 63.9° |
H4 | C13 | C14 | H5 | 36.1° | 179.9° |
H4 | C13 | C14 | H6 | 156.0° | 60.0° |
H4 | C13 | N12 | H13 | 80.7° | 176.1° |
H7 | C25 | C26 | H12 | 0.5° | 0.3° |
H8 | C27 | H9 | H10 | 120.0° | 120.0° |
H16 | C07 | C06 | H17 | 0.8° | 0.1° |
H18 | C04 | C03 | H19 | 1.5° | 0.1° |