6RR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | S09 | doub | 1.42Å | 1.43Å | |
S09 | C08 | sing | 1.82Å | 1.68Å | |
S09 | C12 | sing | 1.82Å | 1.69Å | |
S09 | O10 | doub | 1.42Å | 1.44Å | |
C08 | C07 | sing | 1.53Å | 1.54Å | |
C12 | C05 | sing | 1.53Å | 1.52Å | |
C07 | C06 | sing | 1.53Å | 1.63Å | |
C05 | N04 | sing | 1.47Å | 1.46Å | |
C05 | C06 | sing | 1.53Å | 1.63Å | |
C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
C13 | C03 | sing | 1.39Å | 1.43Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
N04 | C03 | sing | 1.40Å | 1.48Å | |
C15 | N16 | doub | 1.32Å | 1.35Å | Aromatic |
C03 | C02 | doub | 1.39Å | 1.44Å | Aromatic |
N16 | C02 | sing | 1.32Å | 1.31Å | Aromatic |
C02 | C01 | sing | 1.51Å | 1.57Å | |
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 | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.08Å | 1.08Å | |
C06 | H15 | sing | 1.09Å | 1.10Å | |
C07 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | S09 | C08 | 110.3° | 108.7° |
O11 | S09 | C12 | 108.4° | 108.7° |
O11 | S09 | O10 | 110.4° | 119.3° |
C08 | S09 | C12 | 111.3° | 101.3° |
C08 | S09 | O10 | 107.2° | 108.7° |
S09 | C08 | C07 | 117.0° | 109.0° |
S09 | C08 | H12 | 107.6° | 109.5° |
S09 | C08 | H13 | 107.5° | 109.6° |
C12 | S09 | O10 | 109.4° | 108.7° |
S09 | C12 | C05 | 108.3° | 109.0° |
S09 | C12 | H3 | 109.8° | 109.5° |
S09 | C12 | H4 | 109.8° | 109.6° |
C08 | C07 | C06 | 119.2° | 110.0° |
C08 | C07 | H11 | 107.0° | 109.4° |
C07 | C08 | H12 | 107.5° | 109.6° |
C07 | C08 | H13 | 107.6° | 109.6° |
C08 | C07 | H16 | 107.0° | 109.3° |
C12 | C05 | N04 | 110.1° | 109.4° |
C12 | C05 | C06 | 112.6° | 110.0° |
C05 | C12 | H3 | 109.8° | 109.5° |
C05 | C12 | H4 | 109.8° | 109.6° |
C12 | C05 | H9 | 107.7° | 109.5° |
C07 | C06 | C05 | 117.2° | 110.6° |
C07 | C06 | H10 | 107.5° | 109.2° |
C06 | C07 | H11 | 107.0° | 109.3° |
C07 | C06 | H15 | 107.5° | 109.2° |
C06 | C07 | H16 | 107.0° | 109.4° |
N04 | C05 | C06 | 111.4° | 109.3° |
C05 | N04 | C03 | 117.1° | 120.0° |
C05 | N04 | H8 | 107.5° | 120.0° |
N04 | C05 | H9 | 108.4° | 109.4° |
C06 | C05 | H9 | 106.5° | 109.3° |
C05 | C06 | H10 | 107.5° | 109.2° |
C05 | C06 | H15 | 107.5° | 109.3° |
C14 | C13 | C03 | 118.5° | 118.4° |
C13 | C14 | C15 | 119.1° | 119.3° |
C13 | C14 | H2 | 120.5° | 120.4° |
C14 | C13 | H14 | 120.7° | 120.8° |
C13 | C03 | N04 | 121.5° | 120.5° |
C13 | C03 | C02 | 117.8° | 119.0° |
C03 | C13 | H14 | 120.7° | 120.8° |
C14 | C15 | N16 | 120.5° | 120.9° |
C14 | C15 | H1 | 119.7° | 119.6° |
C15 | C14 | H2 | 120.4° | 120.4° |
N04 | C03 | C02 | 120.8° | 120.5° |
C03 | N04 | H8 | 107.5° | 120.0° |
C15 | N16 | C02 | 122.1° | 121.8° |
N16 | C15 | H1 | 119.7° | 119.5° |
C03 | C02 | N16 | 121.9° | 120.7° |
C03 | C02 | C01 | 118.4° | 119.7° |
N16 | C02 | C01 | 119.6° | 119.7° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.5° | 109.5° |
C02 | C01 | H7 | 109.5° | 109.5° |
H3 | C12 | H4 | 109.5° | 109.6° |
H5 | C01 | H6 | 109.5° | 109.4° |
H5 | C01 | H7 | 109.5° | 109.4° |
H6 | C01 | H7 | 109.5° | 109.5° |
H10 | C06 | H15 | 109.5° | 109.3° |
H11 | C07 | H16 | 109.5° | 109.4° |
H12 | C08 | H13 | 109.4° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | S09 | C08 | C12 | 120.3° | 114.3° |
O11 | S09 | C08 | O10 | 120.2° | 131.3° |
O11 | S09 | C12 | O10 | 120.4° | 131.3° |
O11 | S09 | C08 | C07 | 138.1° | 168.6° |
O11 | S09 | C12 | C05 | 179.9° | 168.7° |
O11 | S09 | C12 | H3 | 60.3° | 71.6° |
O11 | S09 | C12 | H4 | 60.1° | 48.7° |
O11 | S09 | C08 | H12 | 100.8° | 48.8° |
O11 | S09 | C08 | H13 | 17.0° | 71.5° |
C08 | S09 | C12 | O10 | 118.2° | 114.3° |
S09 | C08 | C07 | H12 | 121.1° | 119.8° |
S09 | C08 | C07 | H13 | 121.1° | 119.9° |
C08 | S09 | C12 | C05 | 58.7° | 54.3° |
S09 | C08 | C07 | C06 | 17.3° | 63.7° |
C08 | S09 | C12 | H3 | 61.1° | 174.1° |
C08 | S09 | C12 | H4 | 178.5° | 65.6° |
S09 | C08 | C07 | H11 | 138.6° | 176.3° |
S09 | C08 | H12 | H13 | 116.5° | 120.3° |
S09 | C08 | C07 | H16 | 104.1° | 56.5° |
C12 | S09 | C08 | C07 | 17.8° | 54.3° |
S09 | C12 | C05 | H3 | 119.8° | 119.8° |
S09 | C12 | C05 | H4 | 119.8° | 120.0° |
S09 | C12 | C05 | N04 | 172.1° | 176.2° |
S09 | C12 | C05 | C06 | 63.0° | 63.7° |
S09 | C12 | H3 | H4 | 120.5° | 120.3° |
S09 | C12 | C05 | H9 | 54.1° | 56.4° |
C12 | S09 | C08 | H12 | 138.9° | 65.5° |
C12 | S09 | C08 | H13 | 103.4° | 174.2° |
O10 | S09 | C08 | C07 | 101.8° | 60.1° |
O10 | S09 | C12 | C05 | 59.5° | 60.0° |
O10 | S09 | C12 | H3 | 179.4° | 59.8° |
O10 | S09 | C12 | H4 | 60.3° | 180.0° |
O10 | S09 | C08 | H12 | 19.4° | 179.9° |
O10 | S09 | C08 | H13 | 137.1° | 59.8° |
C08 | C07 | C06 | H11 | 121.4° | 120.1° |
C08 | C07 | C06 | H16 | 121.4° | 120.1° |
C08 | C07 | C06 | C05 | 14.5° | 70.0° |
C08 | C07 | C06 | H10 | 106.6° | 50.3° |
C08 | C07 | H11 | H16 | 115.6° | 119.7° |
C07 | C08 | H12 | H13 | 116.6° | 120.3° |
C08 | C07 | C06 | H15 | 135.6° | 169.7° |
C12 | C05 | C06 | C07 | 28.0° | 70.0° |
C12 | C05 | N04 | C06 | 125.6° | 120.5° |
C12 | C05 | N04 | H9 | 117.6° | 119.9° |
C12 | C05 | C06 | H9 | 117.8° | 120.2° |
C12 | C05 | N04 | C03 | 72.6° | 155.0° |
C05 | C12 | H3 | H4 | 120.5° | 120.2° |
C12 | C05 | N04 | H8 | 166.4° | 24.9° |
C12 | C05 | C06 | H10 | 149.1° | 50.3° |
C12 | C05 | C06 | H15 | 93.1° | 169.7° |
C07 | C06 | C05 | N04 | 152.1° | 169.8° |
C07 | C06 | C05 | H10 | 121.1° | 120.3° |
C07 | C06 | C05 | H15 | 121.1° | 120.2° |
C07 | C06 | C05 | H9 | 89.9° | 50.1° |
C07 | C06 | H10 | H15 | 116.5° | 119.4° |
C06 | C07 | H11 | H16 | 115.6° | 119.8° |
C06 | C07 | C08 | H12 | 103.8° | 56.2° |
C06 | C07 | C08 | H13 | 138.4° | 176.4° |
N04 | C05 | C06 | H9 | 118.0° | 119.7° |
C05 | N04 | C03 | C13 | 19.0° | 0.1° |
C05 | N04 | C03 | H8 | 121.1° | 179.9° |
C05 | N04 | C03 | C02 | 160.5° | 179.9° |
N04 | C05 | C12 | H3 | 68.1° | 56.4° |
N04 | C05 | C12 | H4 | 52.3° | 63.8° |
N04 | C05 | C06 | H10 | 86.8° | 69.9° |
N04 | C05 | C06 | H15 | 31.0° | 49.6° |
C06 | C05 | N04 | C03 | 161.9° | 84.5° |
C06 | C05 | C12 | H3 | 56.8° | 176.5° |
C06 | C05 | C12 | H4 | 177.2° | 56.3° |
C06 | C05 | N04 | H8 | 40.8° | 95.6° |
C05 | C06 | H10 | H15 | 116.5° | 119.5° |
C05 | C06 | C07 | H11 | 135.8° | 169.9° |
C05 | C06 | C07 | H16 | 106.9° | 50.1° |
C14 | C13 | C03 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | H2 | 180.0° | 180.0° |
C14 | C13 | C03 | N04 | 179.6° | 179.8° |
C13 | C14 | C15 | N16 | 0.1° | 0.0° |
C14 | C13 | C03 | C02 | 0.1° | 0.2° |
C13 | C14 | C15 | H1 | 179.9° | 179.7° |
C03 | C13 | C14 | C15 | 0.2° | 0.0° |
C13 | C03 | N04 | C02 | 179.5° | 180.0° |
C13 | C03 | C02 | N16 | 0.0° | 0.5° |
C13 | C03 | C02 | C01 | 179.7° | 180.0° |
C03 | C13 | C14 | H2 | 179.8° | 180.0° |
C13 | C03 | N04 | H8 | 102.1° | 179.9° |
C14 | C15 | N16 | H1 | 180.0° | 179.7° |
C14 | C15 | N16 | C02 | 0.1° | 0.2° |
C15 | C14 | C13 | H14 | 179.9° | 180.0° |
N04 | C03 | C02 | N16 | 179.5° | 179.6° |
N04 | C03 | C02 | C01 | 0.8° | 0.0° |
C03 | N04 | C05 | H9 | 45.0° | 35.1° |
N04 | C03 | C13 | H14 | 0.4° | 0.2° |
C15 | N16 | C02 | C03 | 0.1° | 0.5° |
C15 | N16 | C02 | C01 | 179.6° | 180.0° |
N16 | C15 | C14 | H2 | 179.9° | 180.0° |
C03 | C02 | N16 | C01 | 179.8° | 179.5° |
C03 | C02 | C01 | H5 | 179.8° | 90.0° |
C03 | C02 | C01 | H6 | 59.8° | 150.0° |
C03 | C02 | C01 | H7 | 60.2° | 30.0° |
C02 | C03 | N04 | H8 | 78.4° | 0.1° |
C02 | C03 | C13 | H14 | 179.9° | 179.8° |
C02 | N16 | C15 | H1 | 179.9° | 180.0° |
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 | C01 | H5 | H6 | 120.0° | 120.0° |
C02 | C01 | H5 | H7 | 120.0° | 120.0° |
C02 | C01 | H6 | H7 | 120.0° | 120.1° |
H1 | C15 | C14 | H2 | 0.1° | 0.3° |
H2 | C14 | C13 | H14 | 0.1° | 0.0° |
H3 | C12 | C05 | H9 | 173.9° | 63.4° |
H4 | C12 | C05 | H9 | 65.7° | 176.3° |
H5 | C01 | H6 | H7 | 120.0° | 119.9° |
H8 | N04 | C05 | H9 | 76.0° | 144.7° |
H9 | C05 | C06 | H10 | 31.2° | 170.4° |
H9 | C05 | C06 | H15 | 149.0° | 70.1° |
H10 | C06 | C07 | H11 | 14.7° | 69.8° |
H10 | C06 | C07 | H16 | 132.0° | 170.4° |
H11 | C07 | C08 | H12 | 17.5° | 63.9° |
H11 | C07 | C08 | H13 | 100.3° | 56.3° |
H11 | C07 | C06 | H15 | 103.0° | 49.6° |
H12 | C08 | C07 | H16 | 134.8° | 176.3° |
H13 | C08 | C07 | H16 | 17.0° | 63.4° |
H15 | C06 | C07 | H16 | 14.2° | 70.2° |