TW8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O19 | S07 | doub | 1.42Å | 1.48Å | |
C10 | N09 | sing | 1.47Å | 1.41Å | |
C10 | C11 | sing | 1.54Å | 1.54Å | |
N09 | S07 | sing | 1.66Å | 1.69Å | |
N09 | C18 | sing | 1.40Å | 1.47Å | |
S07 | O08 | doub | 1.42Å | 1.45Å | |
S07 | C06 | sing | 1.76Å | 1.78Å | |
C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
C18 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
C11 | N12 | sing | 1.47Å | 1.42Å | |
C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | N12 | sing | 1.40Å | 1.46Å | |
C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C04 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
C21 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
C03 | C02 | sing | 1.47Å | 1.51Å | |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
C21 | H15 | sing | 1.08Å | 1.08Å | |
N12 | H16 | sing | 0.97Å | 1.00Å | |
C02 | O1 | doub | 1.21Å | 1.42Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O19 | S07 | N09 | 110.5° | 106.4° |
O19 | S07 | O08 | 111.5° | 123.1° |
O19 | S07 | C06 | 110.3° | 106.4° |
N09 | C10 | C11 | 110.0° | 108.2° |
C10 | N09 | S07 | 114.1° | 120.6° |
C10 | N09 | C18 | 115.6° | 118.8° |
N09 | C10 | H6 | 109.3° | 109.7° |
N09 | C10 | H7 | 109.3° | 109.7° |
C10 | C11 | N12 | 115.4° | 108.2° |
C11 | C10 | H6 | 109.4° | 109.7° |
C11 | C10 | H7 | 109.3° | 109.7° |
C10 | C11 | H8 | 108.0° | 109.7° |
C10 | C11 | H9 | 108.0° | 109.7° |
S07 | N09 | C18 | 123.7° | 120.6° |
N09 | S07 | O08 | 109.7° | 106.4° |
N09 | S07 | C06 | 104.4° | 107.2° |
N09 | C18 | C17 | 120.4° | 120.2° |
N09 | C18 | C13 | 119.9° | 119.8° |
O08 | S07 | C06 | 110.2° | 106.4° |
S07 | C06 | C05 | 118.8° | 119.8° |
S07 | C06 | C20 | 118.2° | 119.9° |
C18 | C17 | C16 | 119.3° | 119.8° |
C17 | C18 | C13 | 119.6° | 120.0° |
C18 | C17 | H13 | 120.4° | 120.1° |
C17 | C16 | C15 | 120.7° | 120.2° |
C17 | C16 | H12 | 119.6° | 119.8° |
C16 | C17 | H13 | 120.4° | 120.1° |
C18 | C13 | N12 | 119.1° | 119.9° |
C18 | C13 | C14 | 121.5° | 119.9° |
C11 | N12 | C13 | 118.2° | 118.7° |
N12 | C11 | H8 | 108.0° | 109.7° |
N12 | C11 | H9 | 108.0° | 109.7° |
C11 | N12 | H16 | 107.3° | 120.6° |
C16 | C15 | C14 | 120.8° | 120.3° |
C16 | C15 | H11 | 119.6° | 119.9° |
C15 | C16 | H12 | 119.6° | 119.9° |
N12 | C13 | C14 | 119.4° | 120.2° |
C13 | N12 | H16 | 107.3° | 120.7° |
C13 | C14 | C15 | 118.0° | 119.8° |
C13 | C14 | H10 | 121.0° | 120.1° |
C05 | C06 | C20 | 123.0° | 120.3° |
C06 | C05 | C04 | 119.5° | 120.2° |
C06 | C05 | H5 | 120.2° | 119.9° |
C06 | C20 | C21 | 117.3° | 120.2° |
C06 | C20 | H14 | 121.4° | 119.9° |
C05 | C04 | C03 | 118.7° | 119.8° |
C05 | C04 | H4 | 120.6° | 120.1° |
C04 | C05 | H5 | 120.2° | 119.9° |
C15 | C14 | H10 | 121.0° | 120.1° |
C14 | C15 | H11 | 119.6° | 119.8° |
C20 | C21 | C03 | 120.2° | 119.8° |
C21 | C20 | H14 | 121.4° | 119.9° |
C20 | C21 | H15 | 119.9° | 120.1° |
C04 | C03 | C21 | 121.3° | 119.7° |
C04 | C03 | C02 | 113.5° | 120.1° |
C03 | C04 | H4 | 120.7° | 120.1° |
C21 | C03 | C02 | 125.2° | 120.2° |
C03 | C21 | H15 | 119.9° | 120.2° |
C03 | C02 | H1 | 121.2° | 120.0° |
C03 | C02 | O1 | 117.7° | 120.0° |
H1 | C02 | O1 | 121.2° | 120.0° |
H6 | C10 | H7 | 109.5° | 109.7° |
H8 | C11 | H9 | 109.4° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O19 | S07 | N09 | C10 | 42.5° | 21.1° |
O19 | S07 | N09 | O08 | 123.4° | 132.9° |
O19 | S07 | N09 | C06 | 118.5° | 113.5° |
O19 | S07 | N09 | C18 | 167.5° | 158.9° |
O19 | S07 | O08 | C06 | 122.8° | 122.9° |
O19 | S07 | C06 | C05 | 26.0° | 23.5° |
O19 | S07 | C06 | C20 | 154.9° | 156.5° |
N09 | C10 | C11 | H6 | 120.1° | 119.6° |
N09 | C10 | C11 | H7 | 120.1° | 119.7° |
C10 | N09 | S07 | C18 | 150.0° | 180.0° |
C10 | N09 | S07 | O08 | 165.8° | 154.0° |
C10 | N09 | S07 | C06 | 76.0° | 92.4° |
C10 | N09 | C18 | C17 | 152.6° | 163.5° |
C10 | N09 | C18 | C13 | 26.4° | 16.6° |
N09 | C10 | C11 | N12 | 51.6° | 56.7° |
N09 | C10 | H6 | H7 | 119.8° | 120.6° |
N09 | C10 | C11 | H8 | 172.5° | 63.0° |
N09 | C10 | C11 | H9 | 69.3° | 176.3° |
C11 | C10 | N09 | S07 | 102.8° | 135.0° |
C11 | C10 | N09 | C18 | 49.7° | 45.0° |
C10 | C11 | N12 | H8 | 120.9° | 119.7° |
C10 | C11 | N12 | H9 | 120.9° | 119.6° |
C10 | C11 | N12 | C13 | 27.7° | 45.1° |
C11 | C10 | H6 | H7 | 119.8° | 120.7° |
C10 | C11 | H8 | H9 | 117.3° | 120.6° |
C10 | C11 | N12 | H16 | 93.6° | 134.9° |
N09 | S07 | O08 | C06 | 114.4° | 114.1° |
S07 | N09 | C18 | C17 | 57.8° | 16.4° |
S07 | N09 | C18 | C13 | 123.2° | 163.4° |
N09 | S07 | C06 | C05 | 92.6° | 90.0° |
N09 | S07 | C06 | C20 | 86.5° | 90.0° |
S07 | N09 | C10 | H6 | 137.1° | 105.4° |
S07 | N09 | C10 | H7 | 17.2° | 15.3° |
C18 | N09 | S07 | O08 | 44.2° | 26.0° |
C18 | N09 | S07 | C06 | 73.9° | 87.6° |
N09 | C18 | C17 | C13 | 179.0° | 179.8° |
N09 | C18 | C17 | C16 | 178.6° | 179.7° |
N09 | C18 | C13 | N12 | 0.5° | 0.3° |
N09 | C18 | C13 | C14 | 179.7° | 179.7° |
C18 | N09 | C10 | H6 | 70.4° | 74.6° |
C18 | N09 | C10 | H7 | 169.7° | 164.8° |
N09 | C18 | C17 | H13 | 1.4° | 0.3° |
O08 | S07 | C06 | C05 | 149.6° | 156.4° |
O08 | S07 | C06 | C20 | 31.3° | 23.6° |
S07 | C06 | C05 | C20 | 179.1° | 180.0° |
S07 | C06 | C05 | C04 | 178.2° | 179.9° |
S07 | C06 | C20 | C21 | 178.6° | 179.7° |
S07 | C06 | C05 | H5 | 1.8° | 0.0° |
S07 | C06 | C20 | H14 | 1.4° | 0.0° |
C18 | C17 | C16 | H13 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 2.4° | 0.0° |
C17 | C18 | C13 | N12 | 178.5° | 179.9° |
C17 | C18 | C13 | C14 | 1.3° | 0.1° |
C18 | C17 | C16 | H12 | 177.6° | 180.0° |
C16 | C17 | C18 | C13 | 2.4° | 0.1° |
C17 | C16 | C15 | H12 | 180.0° | 179.9° |
C17 | C16 | C15 | C14 | 1.3° | 0.0° |
C17 | C16 | C15 | H11 | 178.7° | 179.9° |
C18 | C13 | N12 | C11 | 2.4° | 16.7° |
C18 | C13 | N12 | C14 | 179.8° | 180.0° |
C18 | C13 | C14 | C15 | 0.2° | 0.1° |
C18 | C13 | C14 | H10 | 179.8° | 179.9° |
C13 | C18 | C17 | H13 | 177.6° | 179.9° |
C18 | C13 | N12 | H16 | 118.9° | 163.3° |
C11 | N12 | C13 | H16 | 121.3° | 180.0° |
C11 | N12 | C13 | C14 | 177.8° | 163.3° |
N12 | C11 | C10 | H6 | 68.4° | 63.0° |
N12 | C11 | C10 | H7 | 171.7° | 176.4° |
N12 | C11 | H8 | H9 | 117.3° | 120.6° |
C16 | C15 | C14 | C13 | 0.1° | 0.1° |
C16 | C15 | C14 | H11 | 180.0° | 179.9° |
C16 | C15 | C14 | H10 | 179.8° | 180.0° |
C15 | C16 | C17 | H13 | 177.6° | 180.0° |
N12 | C13 | C14 | C15 | 179.7° | 179.9° |
C13 | N12 | C11 | H8 | 148.6° | 74.6° |
C13 | N12 | C11 | H9 | 93.2° | 164.7° |
N12 | C13 | C14 | H10 | 0.4° | 0.1° |
C13 | C14 | C15 | H10 | 180.0° | 180.0° |
C13 | C14 | C15 | H11 | 179.9° | 180.0° |
C14 | C13 | N12 | H16 | 61.0° | 16.7° |
C06 | C05 | C04 | H5 | 180.0° | 180.0° |
C05 | C06 | C20 | C21 | 0.5° | 0.3° |
C06 | C05 | C04 | C03 | 1.1° | 0.0° |
C06 | C05 | C04 | H4 | 178.9° | 180.0° |
C05 | C06 | C20 | H14 | 179.5° | 179.9° |
C20 | C06 | C05 | C04 | 0.9° | 0.0° |
C06 | C20 | C21 | H14 | 180.0° | 179.8° |
C06 | C20 | C21 | C03 | 0.3° | 0.6° |
C20 | C06 | C05 | H5 | 179.1° | 180.0° |
C06 | C20 | C21 | H15 | 179.7° | 179.9° |
C05 | C04 | C03 | H4 | 180.0° | 180.0° |
C05 | C04 | C03 | C21 | 1.0° | 0.3° |
C05 | C04 | C03 | C02 | 179.2° | 180.0° |
C14 | C15 | C16 | H12 | 178.7° | 180.0° |
C20 | C21 | C03 | C04 | 0.5° | 0.6° |
C20 | C21 | C03 | H15 | 180.0° | 179.4° |
C20 | C21 | C03 | C02 | 178.6° | 179.7° |
C04 | C03 | C21 | C02 | 178.0° | 179.7° |
C04 | C03 | C02 | H1 | 4.1° | 180.0° |
C03 | C04 | C05 | H5 | 178.9° | 180.0° |
C04 | C03 | C21 | H15 | 179.4° | 180.0° |
C04 | C03 | C02 | O1 | 176.0° | 0.2° |
C21 | C03 | C02 | H1 | 177.8° | 0.3° |
C21 | C03 | C04 | H4 | 179.0° | 179.7° |
C03 | C21 | C20 | H14 | 179.7° | 179.6° |
C21 | C03 | C02 | O1 | 2.2° | 179.4° |
C03 | C02 | H1 | O1 | 180.0° | 179.8° |
C02 | C03 | C04 | H4 | 0.8° | 0.0° |
C02 | C03 | C21 | H15 | 1.4° | 0.4° |
H4 | C04 | C05 | H5 | 1.1° | 0.0° |
H6 | C10 | C11 | H8 | 52.5° | 177.3° |
H6 | C10 | C11 | H9 | 170.7° | 56.7° |
H7 | C10 | C11 | H8 | 67.4° | 56.7° |
H7 | C10 | C11 | H9 | 50.8° | 64.0° |
H8 | C11 | N12 | H16 | 27.3° | 105.4° |
H9 | C11 | N12 | H16 | 145.5° | 15.2° |
H10 | C14 | C15 | H11 | 0.2° | 0.1° |
H11 | C15 | C16 | H12 | 1.3° | 0.1° |
H12 | C16 | C17 | H13 | 2.4° | 0.0° |
H14 | C20 | C21 | H15 | 0.3° | 0.3° |