D9K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C06 | sing | 1.53Å | 1.71Å | |
C07 | C08 | sing | 1.53Å | 1.54Å | |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.53Å | 1.71Å | |
C15 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
C08 | S09 | sing | 1.82Å | 1.62Å | |
C13 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
N16 | C02 | doub | 1.32Å | 1.32Å | Aromatic |
C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | N04 | sing | 1.40Å | 1.45Å | |
C05 | N04 | sing | 1.47Å | 1.45Å | |
C05 | C12 | sing | 1.53Å | 1.53Å | |
C02 | C01 | sing | 1.51Å | 1.52Å | |
S09 | O11 | doub | 1.42Å | 1.47Å | |
S09 | C12 | sing | 1.82Å | 1.62Å | |
S09 | O10 | doub | 1.42Å | 1.47Å | |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
N04 | H8 | sing | 0.97Å | 1.00Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C08 | H14 | sing | 1.09Å | 1.10Å | |
C08 | H15 | sing | 1.09Å | 1.10Å | |
C13 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C06 | C07 | C08 | 114.9° | 110.0° |
C07 | C06 | C05 | 111.8° | 110.6° |
C07 | C06 | H10 | 108.9° | 109.2° |
C07 | C06 | H11 | 108.9° | 109.2° |
C06 | C07 | H12 | 108.1° | 109.4° |
C06 | C07 | H13 | 108.1° | 109.3° |
C07 | C08 | S09 | 113.1° | 109.0° |
C08 | C07 | H12 | 108.1° | 109.4° |
C08 | C07 | H13 | 108.1° | 109.4° |
C07 | C08 | H14 | 108.5° | 109.5° |
C07 | C08 | H15 | 108.5° | 109.6° |
C15 | C14 | C13 | 118.9° | 119.2° |
C14 | C15 | N16 | 121.8° | 121.0° |
C14 | C15 | H1 | 119.1° | 119.5° |
C15 | C14 | H2 | 120.6° | 120.4° |
C14 | C13 | C03 | 117.8° | 118.3° |
C13 | C14 | H2 | 120.6° | 120.4° |
C14 | C13 | H16 | 121.1° | 120.8° |
C06 | C05 | N04 | 108.7° | 109.4° |
C06 | C05 | C12 | 113.1° | 110.0° |
C06 | C05 | H9 | 107.2° | 109.3° |
C05 | C06 | H10 | 108.9° | 109.2° |
C05 | C06 | H11 | 108.9° | 109.3° |
C15 | N16 | C02 | 120.9° | 121.8° |
N16 | C15 | H1 | 119.1° | 119.5° |
C08 | S09 | O11 | 104.4° | 108.7° |
C08 | S09 | C12 | 123.2° | 101.2° |
C08 | S09 | O10 | 105.1° | 108.7° |
S09 | C08 | H14 | 108.6° | 109.5° |
S09 | C08 | H15 | 108.6° | 109.5° |
C13 | C03 | C02 | 120.0° | 119.0° |
C13 | C03 | N04 | 119.6° | 120.5° |
C03 | C13 | H16 | 121.1° | 120.8° |
N16 | C02 | C03 | 120.5° | 120.7° |
N16 | C02 | C01 | 119.7° | 119.7° |
C02 | C03 | N04 | 120.4° | 120.5° |
C03 | C02 | C01 | 119.8° | 119.7° |
C03 | N04 | C05 | 119.4° | 120.0° |
C03 | N04 | H8 | 107.0° | 120.0° |
N04 | C05 | C12 | 108.4° | 109.4° |
C05 | N04 | H8 | 106.9° | 120.0° |
N04 | C05 | H9 | 110.3° | 109.4° |
C05 | C12 | S09 | 110.9° | 109.1° |
C05 | C12 | H3 | 109.1° | 109.6° |
C05 | C12 | H4 | 109.1° | 109.5° |
C12 | C05 | H9 | 109.2° | 109.4° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.4° | 109.5° |
C02 | C01 | H7 | 109.5° | 109.5° |
O11 | S09 | C12 | 103.8° | 108.8° |
O11 | S09 | O10 | 116.5° | 119.3° |
C12 | S09 | O10 | 104.7° | 108.8° |
S09 | C12 | H3 | 109.1° | 109.6° |
S09 | C12 | H4 | 109.1° | 109.6° |
H3 | C12 | H4 | 109.5° | 109.5° |
H5 | C01 | H6 | 109.5° | 109.4° |
H5 | C01 | H7 | 109.4° | 109.4° |
H6 | C01 | H7 | 109.5° | 109.5° |
H10 | C06 | H11 | 109.4° | 109.3° |
H12 | C07 | H13 | 109.4° | 109.3° |
H14 | C08 | H15 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C06 | C07 | C08 | H12 | 120.8° | 120.2° |
C06 | C07 | C08 | H13 | 120.8° | 120.1° |
C07 | C06 | C05 | H10 | 120.4° | 120.2° |
C07 | C06 | C05 | H11 | 120.3° | 120.2° |
C06 | C07 | C08 | S09 | 19.0° | 63.7° |
C07 | C06 | C05 | N04 | 179.2° | 169.9° |
C07 | C06 | C05 | C12 | 58.9° | 70.0° |
C07 | C06 | C05 | H9 | 61.5° | 50.1° |
C07 | C06 | H10 | H11 | 118.9° | 119.4° |
C06 | C07 | H12 | H13 | 117.5° | 119.7° |
C06 | C07 | C08 | H14 | 101.5° | 176.5° |
C06 | C07 | C08 | H15 | 139.6° | 56.2° |
C08 | C07 | C06 | C05 | 27.4° | 70.0° |
C07 | C08 | S09 | H14 | 120.5° | 119.8° |
C07 | C08 | S09 | H15 | 120.6° | 119.9° |
C07 | C08 | S09 | O11 | 72.0° | 168.7° |
C07 | C08 | S09 | C12 | 45.5° | 54.3° |
C07 | C08 | S09 | O10 | 164.9° | 60.1° |
C08 | C07 | C06 | H10 | 92.9° | 169.7° |
C08 | C07 | C06 | H11 | 147.8° | 50.2° |
C08 | C07 | H12 | H13 | 117.5° | 119.8° |
C07 | C08 | H14 | H15 | 118.3° | 120.3° |
C15 | C14 | C13 | H2 | 180.0° | 179.9° |
C14 | C15 | N16 | H1 | 180.0° | 179.6° |
C15 | C14 | C13 | C03 | 0.0° | 0.0° |
C14 | C15 | N16 | C02 | 0.1° | 0.3° |
C15 | C14 | C13 | H16 | 180.0° | 179.9° |
C13 | C14 | C15 | N16 | 0.1° | 0.0° |
C14 | C13 | C03 | H16 | 180.0° | 179.9° |
C14 | C13 | C03 | C02 | 0.0° | 0.2° |
C14 | C13 | C03 | N04 | 180.0° | 179.8° |
C13 | C14 | C15 | H1 | 179.9° | 179.7° |
C06 | C05 | N04 | C03 | 65.2° | 84.5° |
C06 | C05 | N04 | C12 | 123.2° | 120.5° |
C06 | C05 | N04 | H9 | 117.3° | 119.7° |
C06 | C05 | C12 | H9 | 119.2° | 120.1° |
C06 | C05 | C12 | S09 | 35.9° | 63.7° |
C06 | C05 | C12 | H3 | 84.3° | 56.2° |
C06 | C05 | C12 | H4 | 156.1° | 176.4° |
C06 | C05 | N04 | H8 | 56.2° | 95.5° |
C05 | C06 | H10 | H11 | 118.9° | 119.5° |
C05 | C06 | C07 | H12 | 93.4° | 50.2° |
C05 | C06 | C07 | H13 | 148.3° | 169.8° |
C15 | N16 | C02 | C03 | 0.0° | 0.5° |
C15 | N16 | C02 | C01 | 179.9° | 180.0° |
N16 | C15 | C14 | H2 | 179.8° | 180.0° |
C08 | S09 | C12 | C05 | 15.0° | 54.3° |
C08 | S09 | O11 | C12 | 130.1° | 109.3° |
C08 | S09 | O11 | O10 | 115.3° | 125.2° |
C08 | S09 | C12 | O10 | 119.5° | 114.3° |
C08 | S09 | C12 | H3 | 135.2° | 65.6° |
C08 | S09 | C12 | H4 | 105.2° | 174.2° |
S09 | C08 | C07 | H12 | 139.8° | 56.5° |
S09 | C08 | C07 | H13 | 101.8° | 176.2° |
S09 | C08 | H14 | H15 | 118.3° | 120.2° |
C13 | C03 | C02 | N16 | 0.1° | 0.5° |
C13 | C03 | C02 | N04 | 180.0° | 180.0° |
C13 | C03 | N04 | C05 | 32.3° | 0.0° |
C13 | C03 | C02 | C01 | 180.0° | 180.0° |
C03 | C13 | C14 | H2 | 179.9° | 180.0° |
C13 | C03 | N04 | H8 | 153.7° | 180.0° |
N16 | C02 | C03 | C01 | 180.0° | 179.6° |
N16 | C02 | C03 | N04 | 180.0° | 179.6° |
C02 | N16 | C15 | H1 | 179.9° | 179.9° |
N16 | C02 | C01 | H5 | 0.0° | 89.5° |
N16 | C02 | C01 | H6 | 120.0° | 30.4° |
N16 | C02 | C01 | H7 | 120.0° | 150.5° |
C02 | C03 | N04 | C05 | 147.7° | 180.0° |
C03 | C02 | C01 | H5 | 180.0° | 90.0° |
C03 | C02 | C01 | H6 | 60.0° | 150.0° |
C03 | C02 | C01 | H7 | 60.0° | 30.0° |
C02 | C03 | N04 | H8 | 26.3° | 0.1° |
C02 | C03 | C13 | H16 | 179.9° | 179.7° |
C03 | N04 | C05 | H8 | 121.4° | 180.0° |
C03 | N04 | C05 | C12 | 171.6° | 155.0° |
N04 | C03 | C02 | C01 | 0.0° | 0.0° |
C03 | N04 | C05 | H9 | 52.0° | 35.2° |
N04 | C03 | C13 | H16 | 0.1° | 0.2° |
N04 | C05 | C12 | H9 | 120.2° | 119.8° |
N04 | C05 | C12 | S09 | 156.4° | 176.2° |
N04 | C05 | C12 | H3 | 36.2° | 63.9° |
N04 | C05 | C12 | H4 | 83.3° | 56.3° |
N04 | C05 | C06 | H10 | 58.9° | 49.6° |
N04 | C05 | C06 | H11 | 60.4° | 69.9° |
C05 | C12 | S09 | O11 | 102.8° | 168.6° |
C05 | C12 | S09 | H3 | 120.2° | 119.9° |
C05 | C12 | S09 | H4 | 120.2° | 119.9° |
C05 | C12 | S09 | O10 | 134.5° | 60.0° |
C05 | C12 | H3 | H4 | 119.3° | 120.2° |
C12 | C05 | N04 | H8 | 67.0° | 25.0° |
C12 | C05 | C06 | H10 | 61.5° | 169.8° |
C12 | C05 | C06 | H11 | 179.2° | 50.2° |
C02 | C01 | H5 | H6 | 120.0° | 120.1° |
C02 | C01 | H5 | H7 | 120.0° | 120.0° |
C02 | C01 | H6 | H7 | 120.0° | 120.1° |
O11 | S09 | C12 | O10 | 122.6° | 131.4° |
O11 | S09 | C12 | H3 | 17.4° | 48.7° |
O11 | S09 | C12 | H4 | 137.0° | 71.5° |
O11 | S09 | C08 | H14 | 167.5° | 71.5° |
O11 | S09 | C08 | H15 | 48.6° | 48.7° |
S09 | C12 | H3 | H4 | 119.4° | 120.2° |
S09 | C12 | C05 | H9 | 83.4° | 56.3° |
C12 | S09 | C08 | H14 | 75.0° | 174.1° |
C12 | S09 | C08 | H15 | 166.1° | 65.6° |
O10 | S09 | C12 | H3 | 105.3° | 179.9° |
O10 | S09 | C12 | H4 | 14.3° | 59.9° |
O10 | S09 | C08 | H14 | 44.4° | 59.7° |
O10 | S09 | C08 | H15 | 74.5° | 180.0° |
H1 | C15 | C14 | H2 | 0.1° | 0.4° |
H2 | C14 | C13 | H16 | 0.0° | 0.0° |
H3 | C12 | C05 | H9 | 156.4° | 176.3° |
H4 | C12 | C05 | H9 | 36.9° | 63.6° |
H5 | C01 | H6 | H7 | 120.0° | 119.9° |
H8 | N04 | C05 | H9 | 173.5° | 144.8° |
H9 | C05 | C06 | H10 | 178.1° | 70.1° |
H9 | C05 | C06 | H11 | 58.8° | 170.4° |
H10 | C06 | C07 | H12 | 146.2° | 70.1° |
H10 | C06 | C07 | H13 | 27.9° | 49.6° |
H11 | C06 | C07 | H12 | 27.0° | 170.4° |
H11 | C06 | C07 | H13 | 91.4° | 69.9° |
H12 | C07 | C08 | H14 | 19.2° | 63.3° |
H12 | C07 | C08 | H15 | 99.6° | 176.4° |
H13 | C07 | C08 | H14 | 137.6° | 56.4° |
H13 | C07 | C08 | H15 | 18.8° | 63.9° |