6RZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O06 | S04 | doub | 1.42Å | 1.48Å | |
O07 | S04 | doub | 1.42Å | 1.50Å | |
S04 | C03 | sing | 1.81Å | 1.81Å | |
S04 | C05 | sing | 1.81Å | 1.74Å | |
C03 | C02 | sing | 1.53Å | 1.54Å | |
C02 | N08 | sing | 1.47Å | 1.39Å | |
C02 | C01 | sing | 1.53Å | 1.50Å | |
N08 | C09 | sing | 1.40Å | 1.44Å | |
C15 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
C09 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C10 | N12 | doub | 1.32Å | 1.32Å | Aromatic |
C13 | N12 | sing | 1.32Å | 1.32Å | Aromatic |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
N08 | H9 | sing | 0.97Å | 1.00Å | |
C02 | H10 | sing | 1.09Å | 1.10Å | |
C03 | H11 | sing | 1.09Å | 1.10Å | |
C03 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O06 | S04 | O07 | 102.2° | 119.2° |
O06 | S04 | C03 | 110.5° | 108.6° |
O06 | S04 | C05 | 111.1° | 108.6° |
O07 | S04 | C03 | 110.5° | 108.6° |
O07 | S04 | C05 | 111.5° | 108.5° |
C03 | S04 | C05 | 110.7° | 101.9° |
S04 | C03 | C02 | 108.7° | 109.5° |
S04 | C03 | H11 | 109.7° | 109.4° |
S04 | C03 | H12 | 109.7° | 109.5° |
S04 | C05 | H6 | 109.5° | 109.5° |
S04 | C05 | H7 | 109.5° | 109.5° |
S04 | C05 | H8 | 109.4° | 109.5° |
C03 | C02 | N08 | 109.7° | 109.5° |
C03 | C02 | C01 | 109.4° | 109.4° |
C03 | C02 | H10 | 108.3° | 109.4° |
C02 | C03 | H11 | 109.6° | 109.4° |
C02 | C03 | H12 | 109.7° | 109.5° |
N08 | C02 | C01 | 110.0° | 109.5° |
C02 | N08 | C09 | 120.7° | 120.0° |
C02 | N08 | H9 | 106.6° | 120.0° |
N08 | C02 | H10 | 110.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.4° | 109.5° |
C01 | C02 | H10 | 108.8° | 109.5° |
N08 | C09 | C15 | 122.1° | 120.5° |
N08 | C09 | C10 | 120.2° | 120.5° |
C09 | N08 | H9 | 106.6° | 120.0° |
C09 | C15 | C14 | 118.1° | 118.4° |
C15 | C09 | C10 | 117.7° | 119.0° |
C09 | C15 | H2 | 121.0° | 120.8° |
C15 | C14 | C13 | 119.2° | 119.2° |
C14 | C15 | H2 | 121.0° | 120.8° |
C15 | C14 | H16 | 120.4° | 120.4° |
C09 | C10 | C11 | 119.0° | 119.7° |
C09 | C10 | N12 | 122.5° | 120.6° |
C14 | C13 | N12 | 121.0° | 121.0° |
C14 | C13 | H1 | 119.5° | 119.5° |
C13 | C14 | H16 | 120.4° | 120.4° |
C11 | C10 | N12 | 118.5° | 119.7° |
C10 | C11 | H13 | 109.5° | 109.5° |
C10 | C11 | H14 | 109.5° | 109.5° |
C10 | C11 | H15 | 109.5° | 109.5° |
C10 | N12 | C13 | 121.6° | 121.8° |
N12 | C13 | H1 | 119.5° | 119.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H5 | 109.5° | 109.4° |
H4 | C01 | H5 | 109.5° | 109.5° |
H6 | C05 | H7 | 109.5° | 109.5° |
H6 | C05 | H8 | 109.4° | 109.4° |
H7 | C05 | H8 | 109.5° | 109.5° |
H11 | C03 | H12 | 109.5° | 109.5° |
H13 | C11 | H14 | 109.5° | 109.4° |
H13 | C11 | H15 | 109.5° | 109.5° |
H14 | C11 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O06 | S04 | O07 | C03 | 117.6° | 125.0° |
O06 | S04 | O07 | C05 | 118.8° | 125.0° |
O06 | S04 | C03 | C05 | 123.5° | 114.5° |
O06 | S04 | C03 | C02 | 157.7° | 65.5° |
O06 | S04 | C05 | H6 | 180.0° | 174.5° |
O06 | S04 | C05 | H7 | 60.0° | 65.5° |
O06 | S04 | C05 | H8 | 60.0° | 54.5° |
O06 | S04 | C03 | H11 | 82.5° | 54.5° |
O06 | S04 | C03 | H12 | 37.8° | 174.5° |
O07 | S04 | C03 | C05 | 124.0° | 114.4° |
O07 | S04 | C03 | C02 | 89.9° | 65.6° |
O07 | S04 | C05 | H6 | 66.6° | 54.5° |
O07 | S04 | C05 | H7 | 173.3° | 65.5° |
O07 | S04 | C05 | H8 | 53.3° | 174.5° |
O07 | S04 | C03 | H11 | 29.9° | 174.5° |
O07 | S04 | C03 | H12 | 150.2° | 54.5° |
S04 | C03 | C02 | H11 | 119.9° | 119.9° |
S04 | C03 | C02 | H12 | 119.9° | 120.1° |
S04 | C03 | C02 | N08 | 153.3° | 60.0° |
S04 | C03 | C02 | C01 | 85.9° | 180.0° |
C03 | S04 | C05 | H6 | 56.8° | 59.9° |
C03 | S04 | C05 | H7 | 63.2° | 180.0° |
C03 | S04 | C05 | H8 | 176.8° | 60.0° |
S04 | C03 | C02 | H10 | 32.6° | 60.1° |
S04 | C03 | H11 | H12 | 120.4° | 120.0° |
C05 | S04 | C03 | C02 | 34.1° | 180.0° |
S04 | C05 | H6 | H7 | 120.0° | 120.0° |
S04 | C05 | H6 | H8 | 120.0° | 120.0° |
S04 | C05 | H7 | H8 | 120.0° | 120.0° |
C05 | S04 | C03 | H11 | 154.0° | 60.1° |
C05 | S04 | C03 | H12 | 85.8° | 59.9° |
C03 | C02 | N08 | C01 | 120.4° | 120.0° |
C03 | C02 | N08 | H10 | 119.4° | 120.0° |
C03 | C02 | C01 | H10 | 118.2° | 119.9° |
C03 | C02 | N08 | C09 | 80.8° | 155.0° |
C03 | C02 | C01 | H3 | 180.0° | 180.0° |
C03 | C02 | C01 | H4 | 60.0° | 60.0° |
C03 | C02 | C01 | H5 | 60.0° | 60.1° |
C03 | C02 | N08 | H9 | 157.7° | 25.0° |
C02 | C03 | H11 | H12 | 120.4° | 120.0° |
N08 | C02 | C01 | H10 | 121.2° | 120.0° |
C02 | N08 | C09 | H9 | 121.6° | 180.0° |
C02 | N08 | C09 | C15 | 12.5° | 0.0° |
C02 | N08 | C09 | C10 | 167.9° | 179.8° |
N08 | C02 | C01 | H3 | 59.4° | 60.0° |
N08 | C02 | C01 | H4 | 179.4° | 180.0° |
N08 | C02 | C01 | H5 | 60.6° | 60.0° |
N08 | C02 | C03 | H11 | 86.8° | 60.0° |
N08 | C02 | C03 | H12 | 33.4° | 180.0° |
C01 | C02 | N08 | C09 | 158.8° | 85.0° |
C02 | C01 | H3 | H4 | 120.0° | 120.1° |
C02 | C01 | H3 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C01 | C02 | N08 | H9 | 37.3° | 95.0° |
C01 | C02 | C03 | H11 | 34.0° | 60.1° |
C01 | C02 | C03 | H12 | 154.2° | 60.0° |
N08 | C09 | C15 | C10 | 179.6° | 179.8° |
N08 | C09 | C15 | C14 | 179.9° | 180.0° |
N08 | C09 | C10 | C11 | 0.2° | 0.2° |
N08 | C09 | C10 | N12 | 179.4° | 179.8° |
N08 | C09 | C15 | H2 | 0.1° | 0.3° |
C09 | N08 | C02 | H10 | 38.6° | 35.0° |
C09 | C15 | C14 | H2 | 180.0° | 179.7° |
C09 | C15 | C14 | C13 | 0.2° | 0.1° |
C15 | C09 | C10 | C11 | 179.4° | 180.0° |
C15 | C09 | C10 | N12 | 0.2° | 0.5° |
C15 | C09 | N08 | H9 | 109.1° | 180.0° |
C09 | C15 | C14 | H16 | 179.8° | 179.9° |
C14 | C15 | C09 | C10 | 0.2° | 0.3° |
C15 | C14 | C13 | H16 | 180.0° | 180.0° |
C15 | C14 | C13 | N12 | 0.3° | 0.1° |
C15 | C14 | C13 | H1 | 179.7° | 179.7° |
C09 | C10 | C11 | N12 | 179.3° | 179.6° |
C09 | C10 | N12 | C13 | 0.7° | 0.5° |
C10 | C09 | C15 | H2 | 179.7° | 180.0° |
C10 | C09 | N08 | H9 | 70.5° | 0.3° |
C09 | C10 | C11 | H13 | 179.3° | 90.0° |
C09 | C10 | C11 | H14 | 59.3° | 150.1° |
C09 | C10 | C11 | H15 | 60.7° | 30.1° |
C14 | C13 | N12 | C10 | 0.7° | 0.3° |
C14 | C13 | N12 | H1 | 180.0° | 179.6° |
C13 | C14 | C15 | H2 | 179.8° | 179.8° |
C11 | C10 | N12 | C13 | 179.9° | 179.9° |
C10 | C11 | H13 | H14 | 120.0° | 120.0° |
C10 | C11 | H13 | H15 | 120.0° | 120.1° |
C10 | C11 | H14 | H15 | 120.0° | 120.1° |
C10 | N12 | C13 | H1 | 179.2° | 179.9° |
N12 | C10 | C11 | H13 | 0.0° | 90.4° |
N12 | C10 | C11 | H14 | 120.0° | 29.5° |
N12 | C10 | C11 | H15 | 120.0° | 149.5° |
N12 | C13 | C14 | H16 | 179.7° | 179.9° |
H1 | C13 | C14 | H16 | 0.3° | 0.3° |
H2 | C15 | C14 | H16 | 0.2° | 0.2° |
H3 | C01 | H4 | H5 | 120.0° | 119.9° |
H3 | C01 | C02 | H10 | 61.8° | 60.1° |
H4 | C01 | C02 | H10 | 58.2° | 60.0° |
H5 | C01 | C02 | H10 | 178.2° | 180.0° |
H6 | C05 | H7 | H8 | 120.0° | 119.9° |
H9 | N08 | C02 | H10 | 82.9° | 145.0° |
H10 | C02 | C03 | H11 | 152.5° | 180.0° |
H10 | C02 | C03 | H12 | 87.3° | 60.0° |
H13 | C11 | H14 | H15 | 120.0° | 119.9° |