6TU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O09 | C07 | doub | 1.21Å | 1.27Å | |
C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C07 | O08 | sing | 1.35Å | 1.25Å | |
C07 | C06 | sing | 1.48Å | 1.51Å | |
C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.41Å | 1.38Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | C10 | sing | 1.48Å | 1.45Å | |
C04 | C13 | sing | 1.51Å | 1.60Å | |
C15 | C16 | doub | 1.31Å | 1.32Å | |
C15 | C14 | sing | 1.51Å | 1.53Å | |
O11 | C10 | doub | 1.22Å | 1.20Å | |
C10 | N12 | sing | 1.34Å | 1.35Å | |
C13 | C14 | sing | 1.53Å | 1.46Å | |
C13 | N12 | sing | 1.47Å | 1.44Å | |
N12 | C17 | sing | 1.40Å | 1.44Å | |
C17 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C24 | O23 | sing | 1.43Å | 1.40Å | |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | O23 | sing | 1.36Å | 1.40Å | |
C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.09Å | 1.10Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C01 | H9 | sing | 1.08Å | 1.08Å | |
C02 | H10 | sing | 1.08Å | 1.08Å | |
C03 | H11 | sing | 1.08Å | 1.08Å | |
O08 | H12 | sing | 0.97Å | 0.95Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O09 | C07 | O08 | 122.4° | 120.0° |
O09 | C07 | C06 | 114.6° | 120.0° |
C02 | C01 | C06 | 119.7° | 120.2° |
C01 | C02 | C03 | 119.3° | 120.3° |
C02 | C01 | H9 | 120.2° | 119.9° |
C01 | C02 | H10 | 120.3° | 119.9° |
C01 | C06 | C07 | 121.4° | 120.2° |
C01 | C06 | C05 | 121.6° | 119.6° |
C06 | C01 | H9 | 120.2° | 119.9° |
O08 | C07 | C06 | 123.0° | 120.0° |
C07 | O08 | H12 | 109.5° | 117.0° |
C07 | C06 | C05 | 116.9° | 120.2° |
C02 | C03 | C04 | 120.1° | 120.2° |
C03 | C02 | H10 | 120.3° | 119.9° |
C02 | C03 | H11 | 120.0° | 119.9° |
C06 | C05 | C04 | 118.5° | 119.2° |
C06 | C05 | C10 | 134.2° | 132.4° |
C03 | C04 | C05 | 120.8° | 120.5° |
C03 | C04 | C13 | 134.7° | 133.1° |
C04 | C03 | H11 | 120.0° | 119.9° |
C04 | C05 | C10 | 107.3° | 108.4° |
C05 | C04 | C13 | 104.4° | 106.4° |
C05 | C10 | O11 | 123.0° | 124.8° |
C05 | C10 | N12 | 115.3° | 110.3° |
C04 | C13 | C14 | 107.6° | 110.1° |
C04 | C13 | N12 | 106.7° | 106.3° |
C04 | C13 | H1 | 110.1° | 110.2° |
C16 | C15 | C14 | 120.5° | 120.0° |
C16 | C15 | H2 | 119.7° | 120.0° |
C15 | C16 | H15 | 120.0° | 120.0° |
C15 | C16 | H16 | 120.0° | 120.0° |
C15 | C14 | C13 | 113.8° | 109.5° |
C14 | C15 | H2 | 119.8° | 120.0° |
C15 | C14 | H13 | 108.4° | 109.4° |
C15 | C14 | H14 | 108.4° | 109.5° |
O11 | C10 | N12 | 121.6° | 124.9° |
C10 | N12 | C13 | 106.2° | 108.7° |
C10 | N12 | C17 | 129.8° | 125.7° |
C14 | C13 | N12 | 107.5° | 110.1° |
C14 | C13 | H1 | 112.2° | 110.1° |
C13 | C14 | H13 | 108.4° | 109.5° |
C13 | C14 | H14 | 108.4° | 109.5° |
C13 | N12 | C17 | 124.0° | 125.6° |
N12 | C13 | H1 | 112.5° | 110.1° |
N12 | C17 | C22 | 121.4° | 120.0° |
N12 | C17 | C18 | 117.4° | 120.1° |
C22 | C17 | C18 | 121.1° | 119.9° |
C17 | C22 | C21 | 118.9° | 119.9° |
C17 | C22 | H4 | 120.6° | 120.1° |
C17 | C18 | C19 | 119.8° | 120.1° |
C17 | C18 | H17 | 120.1° | 120.0° |
C22 | C21 | O23 | 121.6° | 120.1° |
C22 | C21 | C20 | 120.1° | 119.9° |
C21 | C22 | H4 | 120.6° | 120.0° |
C24 | O23 | C21 | 117.6° | 117.0° |
O23 | C24 | H5 | 109.5° | 109.5° |
O23 | C24 | H6 | 109.5° | 109.5° |
O23 | C24 | H7 | 109.5° | 109.5° |
C18 | C19 | C20 | 119.5° | 120.1° |
C18 | C19 | H8 | 120.2° | 120.0° |
C19 | C18 | H17 | 120.1° | 119.9° |
O23 | C21 | C20 | 118.3° | 120.0° |
C21 | C20 | C19 | 120.7° | 120.1° |
C21 | C20 | H3 | 119.7° | 119.9° |
C19 | C20 | H3 | 119.7° | 120.0° |
C20 | C19 | H8 | 120.3° | 119.9° |
H5 | C24 | H6 | 109.4° | 109.5° |
H5 | C24 | H7 | 109.5° | 109.4° |
H6 | C24 | H7 | 109.4° | 109.4° |
H13 | C14 | H14 | 109.5° | 109.5° |
H15 | C16 | H16 | 120.0° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O09 | C07 | C06 | C01 | 80.5° | 179.9° |
O09 | C07 | O08 | C06 | 177.6° | 179.9° |
O09 | C07 | C06 | C05 | 96.2° | 0.0° |
O09 | C07 | O08 | H12 | 0.0° | 0.1° |
C02 | C01 | C06 | H9 | 180.0° | 180.0° |
C02 | C01 | C06 | C07 | 177.8° | 180.0° |
C01 | C02 | C03 | H10 | 180.0° | 179.9° |
C02 | C01 | C06 | C05 | 1.3° | 0.1° |
C01 | C02 | C03 | C04 | 0.4° | 0.0° |
C01 | C02 | C03 | H11 | 179.6° | 180.0° |
C01 | C06 | C07 | O08 | 101.7° | 0.0° |
C01 | C06 | C07 | C05 | 176.7° | 180.0° |
C06 | C01 | C02 | C03 | 0.9° | 0.1° |
C01 | C06 | C05 | C04 | 1.0° | 0.0° |
C01 | C06 | C05 | C10 | 179.0° | 179.9° |
C06 | C01 | C02 | H10 | 179.1° | 180.0° |
O08 | C07 | C06 | C05 | 81.5° | 179.9° |
C07 | C06 | C05 | C04 | 177.7° | 180.0° |
C07 | C06 | C05 | C10 | 2.3° | 0.0° |
C07 | C06 | C01 | H9 | 2.2° | 0.0° |
C06 | C07 | O08 | H12 | 177.6° | 180.0° |
C02 | C03 | C04 | H11 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.1° | 0.0° |
C02 | C03 | C04 | C13 | 178.2° | 179.9° |
C03 | C02 | C01 | H9 | 179.1° | 180.0° |
C06 | C05 | C04 | C03 | 0.4° | 0.0° |
C06 | C05 | C04 | C10 | 180.0° | 180.0° |
C06 | C05 | C04 | C13 | 179.0° | 180.0° |
C06 | C05 | C10 | O11 | 0.2° | 0.3° |
C06 | C05 | C10 | N12 | 179.9° | 180.0° |
C05 | C06 | C01 | H9 | 178.7° | 180.0° |
C03 | C04 | C05 | C13 | 178.6° | 179.9° |
C03 | C04 | C05 | C10 | 179.6° | 180.0° |
C03 | C04 | C13 | C14 | 64.9° | 60.9° |
C03 | C04 | C13 | N12 | 180.0° | 180.0° |
C03 | C04 | C13 | H1 | 57.6° | 60.7° |
C04 | C03 | C02 | H10 | 179.7° | 180.0° |
C04 | C05 | C10 | O11 | 179.8° | 179.7° |
C04 | C05 | C10 | N12 | 0.1° | 0.0° |
C05 | C04 | C13 | C14 | 113.4° | 119.2° |
C05 | C04 | C13 | N12 | 1.7° | 0.0° |
C05 | C04 | C13 | H1 | 124.1° | 119.2° |
C05 | C04 | C03 | H11 | 179.9° | 179.9° |
C10 | C05 | C04 | C13 | 1.0° | 0.0° |
C05 | C10 | O11 | N12 | 179.7° | 179.7° |
C05 | C10 | N12 | C13 | 1.3° | 0.0° |
C05 | C10 | N12 | C17 | 179.6° | 180.0° |
C04 | C13 | C14 | C15 | 53.7° | 177.3° |
C04 | C13 | N12 | C10 | 1.8° | 0.0° |
C04 | C13 | C14 | N12 | 114.6° | 116.8° |
C04 | C13 | C14 | H1 | 121.2° | 121.6° |
C04 | C13 | N12 | H1 | 120.8° | 119.3° |
C04 | C13 | N12 | C17 | 179.1° | 180.0° |
C13 | C04 | C03 | H11 | 1.8° | 0.2° |
C04 | C13 | C14 | H13 | 174.4° | 62.7° |
C04 | C13 | C14 | H14 | 66.9° | 57.3° |
C16 | C15 | C14 | H2 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 94.2° | 125.8° |
C16 | C15 | C14 | H13 | 26.4° | 5.8° |
C16 | C15 | C14 | H14 | 145.1° | 114.2° |
C15 | C16 | H15 | H16 | 180.0° | 180.0° |
C15 | C14 | C13 | H13 | 120.6° | 120.0° |
C15 | C14 | C13 | H14 | 120.6° | 120.0° |
C15 | C14 | C13 | N12 | 60.9° | 65.8° |
C15 | C14 | C13 | H1 | 174.9° | 55.7° |
C15 | C14 | H13 | H14 | 118.0° | 120.0° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | H16 | 0.0° | 0.0° |
O11 | C10 | N12 | C13 | 179.0° | 179.8° |
O11 | C10 | N12 | C17 | 0.1° | 0.3° |
C10 | N12 | C13 | C14 | 113.4° | 119.2° |
C10 | N12 | C13 | C17 | 179.2° | 179.9° |
C10 | N12 | C17 | C22 | 33.3° | 62.9° |
C10 | N12 | C17 | C18 | 147.6° | 116.8° |
C10 | N12 | C13 | H1 | 122.6° | 119.3° |
C14 | C13 | N12 | H1 | 124.0° | 121.5° |
C14 | C13 | N12 | C17 | 65.8° | 60.8° |
C13 | C14 | C15 | H2 | 85.8° | 54.2° |
C13 | C14 | H13 | H14 | 118.0° | 120.0° |
C13 | N12 | C17 | C22 | 145.6° | 117.2° |
C13 | N12 | C17 | C18 | 33.4° | 63.1° |
N12 | C13 | C14 | H13 | 59.8° | 54.2° |
N12 | C13 | C14 | H14 | 178.5° | 174.2° |
N12 | C17 | C22 | C18 | 179.0° | 179.7° |
N12 | C17 | C22 | C21 | 179.8° | 179.7° |
N12 | C17 | C18 | C19 | 179.4° | 179.8° |
C17 | N12 | C13 | H1 | 58.2° | 60.7° |
N12 | C17 | C22 | H4 | 0.2° | 0.2° |
N12 | C17 | C18 | H17 | 0.6° | 0.3° |
C17 | C22 | C21 | H4 | 180.0° | 179.9° |
C22 | C17 | C18 | C19 | 0.3° | 0.1° |
C17 | C22 | C21 | O23 | 179.7° | 180.0° |
C17 | C22 | C21 | C20 | 0.7° | 0.0° |
C22 | C17 | C18 | H17 | 179.7° | 180.0° |
C18 | C17 | C22 | C21 | 0.7° | 0.0° |
C17 | C18 | C19 | H17 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.0° | 0.1° |
C18 | C17 | C22 | H4 | 179.3° | 179.9° |
C17 | C18 | C19 | H8 | 180.0° | 179.9° |
C22 | C21 | O23 | C24 | 27.8° | 180.0° |
C22 | C21 | O23 | C20 | 179.0° | 179.9° |
C22 | C21 | C20 | C19 | 0.4° | 0.0° |
C22 | C21 | C20 | H3 | 179.6° | 180.0° |
C24 | O23 | C21 | C20 | 153.1° | 0.0° |
O23 | C24 | H5 | H6 | 120.0° | 120.1° |
O23 | C24 | H5 | H7 | 120.0° | 120.0° |
O23 | C24 | H6 | H7 | 120.0° | 120.0° |
C18 | C19 | C20 | C21 | 0.0° | 0.1° |
C18 | C19 | C20 | H8 | 180.0° | 179.8° |
C18 | C19 | C20 | H3 | 180.0° | 179.9° |
O23 | C21 | C20 | C19 | 179.4° | 179.9° |
O23 | C21 | C20 | H3 | 0.6° | 0.1° |
O23 | C21 | C22 | H4 | 0.3° | 0.1° |
C21 | O23 | C24 | H5 | 180.0° | 60.0° |
C21 | O23 | C24 | H6 | 60.0° | 60.0° |
C21 | O23 | C24 | H7 | 60.0° | 180.0° |
C21 | C20 | C19 | H3 | 180.0° | 180.0° |
C20 | C21 | C22 | H4 | 179.2° | 180.0° |
C21 | C20 | C19 | H8 | 180.0° | 179.9° |
C20 | C19 | C18 | H17 | 179.9° | 180.0° |
H1 | C13 | C14 | H13 | 64.4° | 175.7° |
H1 | C13 | C14 | H14 | 54.3° | 64.3° |
H2 | C15 | C14 | H13 | 153.6° | 174.2° |
H2 | C15 | C14 | H14 | 34.9° | 65.8° |
H2 | C15 | C16 | H15 | 0.0° | 0.0° |
H2 | C15 | C16 | H16 | 180.0° | 180.0° |
H3 | C20 | C19 | H8 | 0.0° | 0.1° |
H5 | C24 | H6 | H7 | 120.0° | 119.9° |
H8 | C19 | C18 | H17 | 0.1° | 0.2° |
H9 | C01 | C02 | H10 | 0.9° | 0.0° |
H10 | C02 | C03 | H11 | 0.3° | 0.1° |