FWY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | N02 | sing | 1.22Å | 1.37Å | |
O03 | N02 | doub | 1.22Å | 1.23Å | |
N02 | C04 | sing | 1.35Å | 1.40Å | |
C04 | C05 | doub | 1.41Å | 1.41Å | Aromatic |
C04 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
C06 | C07 | doub | 1.38Å | 1.44Å | Aromatic |
N25 | C26 | doub | 1.31Å | 1.36Å | Aromatic |
N25 | C24 | sing | 1.33Å | 1.36Å | Aromatic |
C26 | C27 | sing | 1.40Å | 1.42Å | Aromatic |
C08 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
C08 | C10 | sing | 1.48Å | 1.56Å | |
C24 | C23 | doub | 1.36Å | 1.40Å | Aromatic |
O11 | C10 | doub | 1.22Å | 1.21Å | |
C27 | C28 | doub | 1.40Å | 1.38Å | Aromatic |
C27 | C22 | sing | 1.42Å | 1.39Å | Aromatic |
C28 | C29 | sing | 1.36Å | 1.44Å | Aromatic |
C10 | N12 | sing | 1.35Å | 1.47Å | |
C23 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
C22 | C21 | doub | 1.40Å | 1.48Å | Aromatic |
C29 | C30 | doub | 1.39Å | 1.42Å | Aromatic |
N12 | C17 | sing | 1.47Å | 1.43Å | |
N12 | C13 | sing | 1.47Å | 1.41Å | |
C21 | C30 | sing | 1.36Å | 1.35Å | Aromatic |
C21 | S18 | sing | 1.76Å | 1.74Å | |
C16 | C17 | sing | 1.53Å | 1.52Å | |
C16 | N15 | sing | 1.47Å | 1.45Å | |
N15 | C14 | sing | 1.47Å | 1.47Å | |
N15 | S18 | sing | 1.66Å | 1.68Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
S18 | O19 | doub | 1.42Å | 1.44Å | |
S18 | O20 | doub | 1.42Å | 1.42Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
C28 | H7 | sing | 1.08Å | 1.08Å | |
C05 | H8 | sing | 1.08Å | 1.08Å | |
C06 | H9 | sing | 1.08Å | 1.08Å | |
C07 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
C29 | H17 | sing | 1.08Å | 1.08Å | |
C30 | H18 | sing | 1.08Å | 1.08Å | |
O01 | H19 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | N02 | O03 | 119.8° | 120.0° |
O01 | N02 | C04 | 121.5° | 120.0° |
N02 | O01 | H19 | 109.5° | 117.0° |
O03 | N02 | C04 | 118.7° | 120.0° |
N02 | C04 | C05 | 124.1° | 120.1° |
N02 | C04 | C09 | 114.7° | 120.2° |
C05 | C04 | C09 | 121.2° | 119.7° |
C04 | C05 | C06 | 118.3° | 120.0° |
C04 | C05 | H8 | 120.8° | 120.0° |
C04 | C09 | C08 | 120.5° | 119.6° |
C04 | C09 | H11 | 119.7° | 120.2° |
C05 | C06 | C07 | 120.6° | 120.4° |
C06 | C05 | H8 | 120.9° | 120.0° |
C05 | C06 | H9 | 119.7° | 119.7° |
C09 | C08 | C07 | 119.5° | 119.9° |
C09 | C08 | C10 | 115.1° | 120.1° |
C08 | C09 | H11 | 119.7° | 120.2° |
C06 | C07 | C08 | 119.8° | 120.4° |
C07 | C06 | H9 | 119.7° | 119.8° |
C06 | C07 | H10 | 120.1° | 119.8° |
C26 | N25 | C24 | 120.3° | 122.7° |
N25 | C26 | C27 | 120.4° | 119.9° |
N25 | C26 | H6 | 119.8° | 120.0° |
N25 | C24 | C23 | 120.8° | 121.9° |
N25 | C24 | H5 | 119.6° | 119.1° |
C26 | C27 | C28 | 118.7° | 122.1° |
C26 | C27 | C22 | 120.6° | 118.6° |
C27 | C26 | H6 | 119.8° | 120.1° |
C07 | C08 | C10 | 125.4° | 120.1° |
C08 | C07 | H10 | 120.1° | 119.8° |
C08 | C10 | O11 | 118.8° | 120.0° |
C08 | C10 | N12 | 122.4° | 120.0° |
C24 | C23 | C22 | 120.4° | 118.7° |
C23 | C24 | H5 | 119.6° | 119.1° |
C24 | C23 | H16 | 119.8° | 120.7° |
O11 | C10 | N12 | 118.8° | 120.0° |
C28 | C27 | C22 | 120.8° | 119.3° |
C27 | C28 | C29 | 119.7° | 119.6° |
C27 | C28 | H7 | 120.1° | 120.2° |
C27 | C22 | C23 | 117.5° | 118.2° |
C27 | C22 | C21 | 119.4° | 119.6° |
C28 | C29 | C30 | 120.1° | 121.1° |
C29 | C28 | H7 | 120.1° | 120.2° |
C28 | C29 | H17 | 120.0° | 119.4° |
C10 | N12 | C17 | 123.8° | 120.6° |
C10 | N12 | C13 | 120.2° | 120.6° |
C23 | C22 | C21 | 123.0° | 122.2° |
C22 | C23 | H16 | 119.8° | 120.7° |
C22 | C21 | C30 | 119.7° | 119.5° |
C22 | C21 | S18 | 122.5° | 120.3° |
C29 | C30 | C21 | 120.3° | 121.0° |
C30 | C29 | H17 | 119.9° | 119.5° |
C29 | C30 | H18 | 119.9° | 119.5° |
C17 | N12 | C13 | 115.9° | 118.9° |
N12 | C17 | C16 | 111.7° | 108.6° |
N12 | C17 | H3 | 108.9° | 109.6° |
N12 | C17 | H4 | 108.9° | 109.6° |
N12 | C13 | C14 | 112.9° | 108.6° |
N12 | C13 | H1 | 108.6° | 109.7° |
N12 | C13 | H2 | 108.6° | 109.6° |
C30 | C21 | S18 | 117.8° | 120.3° |
C21 | C30 | H18 | 119.9° | 119.5° |
C21 | S18 | N15 | 109.7° | 107.2° |
C21 | S18 | O19 | 114.0° | 106.4° |
C21 | S18 | O20 | 110.6° | 106.4° |
C17 | C16 | N15 | 113.8° | 108.6° |
C16 | C17 | H3 | 108.9° | 109.6° |
C16 | C17 | H4 | 108.9° | 109.7° |
C17 | C16 | H14 | 108.4° | 109.6° |
C17 | C16 | H15 | 108.4° | 109.6° |
C16 | N15 | C14 | 117.0° | 118.9° |
C16 | N15 | S18 | 113.3° | 120.5° |
N15 | C16 | H14 | 108.4° | 109.7° |
N15 | C16 | H15 | 108.4° | 109.5° |
C14 | N15 | S18 | 113.8° | 120.6° |
N15 | C14 | C13 | 116.2° | 108.7° |
N15 | C14 | H12 | 107.7° | 109.6° |
N15 | C14 | H13 | 107.7° | 109.7° |
N15 | S18 | O19 | 110.0° | 106.4° |
N15 | S18 | O20 | 109.1° | 106.4° |
C14 | C13 | H1 | 108.6° | 109.6° |
C14 | C13 | H2 | 108.6° | 109.6° |
C13 | C14 | H12 | 107.8° | 109.6° |
C13 | C14 | H13 | 107.8° | 109.7° |
O19 | S18 | O20 | 103.3° | 123.2° |
H1 | C13 | H2 | 109.5° | 109.7° |
H3 | C17 | H4 | 109.5° | 109.6° |
H12 | C14 | H13 | 109.5° | 109.6° |
H14 | C16 | H15 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | N02 | O03 | C04 | 178.1° | 180.0° |
O01 | N02 | C04 | C05 | 14.3° | 0.0° |
O01 | N02 | C04 | C09 | 165.5° | 179.7° |
O03 | N02 | C04 | C05 | 167.6° | 180.0° |
O03 | N02 | C04 | C09 | 12.5° | 0.3° |
O03 | N02 | O01 | H19 | 0.0° | 0.0° |
N02 | C04 | C05 | C09 | 179.8° | 179.7° |
N02 | C04 | C05 | C06 | 179.9° | 180.0° |
N02 | C04 | C09 | C08 | 179.7° | 179.8° |
N02 | C04 | C05 | H8 | 0.1° | 0.0° |
N02 | C04 | C09 | H11 | 0.3° | 0.1° |
C04 | N02 | O01 | H19 | 178.0° | 180.0° |
C04 | C05 | C06 | H8 | 180.0° | 180.0° |
C05 | C04 | C09 | C08 | 0.2° | 0.6° |
C04 | C05 | C06 | C07 | 0.4° | 0.0° |
C04 | C05 | C06 | H9 | 179.7° | 179.9° |
C05 | C04 | C09 | H11 | 179.8° | 179.7° |
C09 | C04 | C05 | C06 | 0.1° | 0.3° |
C04 | C09 | C08 | H11 | 180.0° | 179.7° |
C04 | C09 | C08 | C07 | 0.2° | 0.6° |
C04 | C09 | C08 | C10 | 179.9° | 179.7° |
C09 | C04 | C05 | H8 | 179.9° | 179.7° |
C05 | C06 | C07 | H9 | 180.0° | 179.9° |
C05 | C06 | C07 | C08 | 0.4° | 0.0° |
C05 | C06 | C07 | H10 | 179.6° | 179.9° |
C09 | C08 | C07 | C06 | 0.1° | 0.3° |
C09 | C08 | C07 | C10 | 179.8° | 179.7° |
C09 | C08 | C10 | O11 | 46.7° | 132.8° |
C09 | C08 | C10 | N12 | 131.5° | 47.0° |
C09 | C08 | C07 | H10 | 179.9° | 179.8° |
C06 | C07 | C08 | H10 | 180.0° | 179.9° |
C06 | C07 | C08 | C10 | 179.8° | 180.0° |
C07 | C06 | C05 | H8 | 179.6° | 180.0° |
N25 | C26 | C27 | H6 | 180.0° | 179.9° |
C26 | N25 | C24 | C23 | 0.1° | 0.1° |
N25 | C26 | C27 | C28 | 179.8° | 180.0° |
N25 | C26 | C27 | C22 | 0.2° | 0.1° |
C26 | N25 | C24 | H5 | 179.9° | 180.0° |
C24 | N25 | C26 | C27 | 0.6° | 0.1° |
N25 | C24 | C23 | H5 | 180.0° | 180.0° |
N25 | C24 | C23 | C22 | 0.7° | 0.0° |
C24 | N25 | C26 | H6 | 179.4° | 180.0° |
N25 | C24 | C23 | H16 | 179.3° | 179.9° |
C26 | C27 | C28 | C22 | 179.9° | 180.0° |
C26 | C27 | C28 | C29 | 179.9° | 179.7° |
C26 | C27 | C22 | C23 | 0.6° | 0.0° |
C26 | C27 | C22 | C21 | 179.6° | 180.0° |
C26 | C27 | C28 | H7 | 0.1° | 0.2° |
C07 | C08 | C10 | O11 | 133.5° | 46.9° |
C07 | C08 | C10 | N12 | 48.4° | 133.3° |
C08 | C07 | C06 | H9 | 179.7° | 179.9° |
C07 | C08 | C09 | H11 | 179.8° | 179.7° |
C08 | C10 | O11 | N12 | 178.2° | 179.7° |
C08 | C10 | N12 | C17 | 1.1° | 4.0° |
C08 | C10 | N12 | C13 | 178.7° | 176.3° |
C10 | C08 | C07 | H10 | 0.2° | 0.1° |
C10 | C08 | C09 | H11 | 0.1° | 0.0° |
C24 | C23 | C22 | C27 | 1.1° | 0.0° |
C24 | C23 | C22 | H16 | 180.0° | 180.0° |
C24 | C23 | C22 | C21 | 179.1° | 180.0° |
O11 | C10 | N12 | C17 | 179.3° | 175.7° |
O11 | C10 | N12 | C13 | 0.5° | 4.0° |
C27 | C28 | C29 | H7 | 180.0° | 179.4° |
C28 | C27 | C22 | C23 | 179.4° | 180.0° |
C28 | C27 | C22 | C21 | 0.5° | 0.0° |
C27 | C28 | C29 | C30 | 0.0° | 0.6° |
C28 | C27 | C26 | H6 | 0.2° | 0.0° |
C27 | C28 | C29 | H17 | 180.0° | 179.5° |
C22 | C27 | C28 | C29 | 0.2° | 0.3° |
C27 | C22 | C23 | C21 | 179.8° | 180.0° |
C27 | C22 | C21 | C30 | 0.7° | 0.0° |
C27 | C22 | C21 | S18 | 179.9° | 179.7° |
C22 | C27 | C26 | H6 | 179.8° | 180.0° |
C22 | C27 | C28 | H7 | 179.8° | 179.7° |
C27 | C22 | C23 | H16 | 179.0° | 180.0° |
C28 | C29 | C30 | H17 | 180.0° | 179.9° |
C28 | C29 | C30 | C21 | 0.3° | 0.6° |
C28 | C29 | C30 | H18 | 179.8° | 179.4° |
C10 | N12 | C17 | C13 | 179.9° | 179.7° |
C10 | N12 | C17 | C16 | 118.6° | 124.8° |
C10 | N12 | C13 | C14 | 145.4° | 124.8° |
C10 | N12 | C13 | H1 | 24.9° | 5.0° |
C10 | N12 | C13 | H2 | 94.1° | 115.5° |
C10 | N12 | C17 | H3 | 121.1° | 115.5° |
C10 | N12 | C17 | H4 | 1.7° | 4.9° |
C23 | C22 | C21 | C30 | 179.1° | 180.0° |
C23 | C22 | C21 | S18 | 0.3° | 0.3° |
C22 | C23 | C24 | H5 | 179.3° | 180.0° |
C22 | C21 | C30 | C29 | 0.6° | 0.3° |
C22 | C21 | C30 | S18 | 179.5° | 179.8° |
C22 | C21 | S18 | N15 | 83.6° | 166.0° |
C22 | C21 | S18 | O19 | 40.2° | 52.4° |
C22 | C21 | S18 | O20 | 156.0° | 80.5° |
C21 | C22 | C23 | H16 | 0.8° | 0.0° |
C22 | C21 | C30 | H18 | 179.5° | 179.7° |
C29 | C30 | C21 | H18 | 180.0° | 180.0° |
C29 | C30 | C21 | S18 | 180.0° | 180.0° |
C30 | C29 | C28 | H7 | 180.0° | 180.0° |
N12 | C17 | C16 | H3 | 120.3° | 119.7° |
N12 | C17 | C16 | H4 | 120.3° | 119.8° |
N12 | C17 | C16 | N15 | 34.2° | 49.3° |
C17 | N12 | C13 | C14 | 34.5° | 55.5° |
C17 | N12 | C13 | H1 | 155.0° | 175.3° |
C17 | N12 | C13 | H2 | 86.1° | 64.2° |
N12 | C17 | H3 | H4 | 119.0° | 120.4° |
N12 | C17 | C16 | H14 | 154.8° | 169.2° |
N12 | C17 | C16 | H15 | 86.5° | 70.3° |
C13 | N12 | C17 | C16 | 61.2° | 55.5° |
N12 | C13 | C14 | N15 | 15.8° | 49.4° |
N12 | C13 | C14 | H1 | 120.5° | 119.8° |
N12 | C13 | C14 | H2 | 120.5° | 119.7° |
N12 | C13 | H1 | H2 | 118.4° | 120.4° |
C13 | N12 | C17 | H3 | 59.1° | 64.2° |
C13 | N12 | C17 | H4 | 178.4° | 175.4° |
N12 | C13 | C14 | H12 | 105.2° | 70.3° |
N12 | C13 | C14 | H13 | 136.8° | 169.3° |
C30 | C21 | S18 | N15 | 95.8° | 14.3° |
C30 | C21 | S18 | O19 | 140.4° | 127.8° |
C30 | C21 | S18 | O20 | 24.5° | 99.3° |
C21 | C30 | C29 | H17 | 179.7° | 179.5° |
C21 | S18 | N15 | C16 | 105.1° | 96.1° |
C21 | S18 | N15 | C14 | 118.1° | 83.6° |
C21 | S18 | N15 | O19 | 126.2° | 113.6° |
C21 | S18 | N15 | O20 | 121.2° | 113.5° |
C21 | S18 | O19 | O20 | 120.0° | 123.0° |
S18 | C21 | C30 | H18 | 0.0° | 0.0° |
C17 | C16 | N15 | H14 | 120.6° | 119.8° |
C17 | C16 | N15 | H15 | 120.6° | 119.7° |
C17 | C16 | N15 | C14 | 14.0° | 54.9° |
C17 | C16 | N15 | S18 | 149.4° | 124.8° |
C16 | C17 | H3 | H4 | 119.0° | 120.5° |
C17 | C16 | H14 | H15 | 118.0° | 120.5° |
C16 | N15 | C14 | S18 | 135.2° | 179.7° |
C16 | N15 | C14 | C13 | 40.3° | 54.9° |
C16 | N15 | S18 | O19 | 21.1° | 150.4° |
C16 | N15 | S18 | O20 | 133.7° | 17.4° |
N15 | C16 | C17 | H3 | 86.2° | 70.4° |
N15 | C16 | C17 | H4 | 154.5° | 169.2° |
C16 | N15 | C14 | H12 | 80.7° | 64.9° |
C16 | N15 | C14 | H13 | 161.3° | 174.8° |
N15 | C16 | H14 | H15 | 118.0° | 120.4° |
N15 | C14 | C13 | H12 | 121.0° | 119.7° |
N15 | C14 | C13 | H13 | 121.0° | 119.9° |
C14 | N15 | S18 | O19 | 115.8° | 29.9° |
C14 | N15 | S18 | O20 | 3.2° | 162.9° |
N15 | C14 | C13 | H1 | 104.7° | 169.2° |
N15 | C14 | C13 | H2 | 136.3° | 70.3° |
N15 | C14 | H12 | H13 | 116.9° | 120.4° |
C14 | N15 | C16 | H14 | 106.6° | 174.7° |
C14 | N15 | C16 | H15 | 134.7° | 64.8° |
S18 | N15 | C14 | C13 | 175.5° | 124.8° |
N15 | S18 | O19 | O20 | 116.3° | 122.9° |
S18 | N15 | C14 | H12 | 54.5° | 115.5° |
S18 | N15 | C14 | H13 | 63.5° | 4.9° |
S18 | N15 | C16 | H14 | 28.8° | 5.0° |
S18 | N15 | C16 | H15 | 89.9° | 115.5° |
C14 | C13 | H1 | H2 | 118.5° | 120.4° |
C13 | C14 | H12 | H13 | 116.9° | 120.4° |
H1 | C13 | C14 | H12 | 134.3° | 49.5° |
H1 | C13 | C14 | H13 | 16.3° | 70.9° |
H2 | C13 | C14 | H12 | 15.4° | 170.0° |
H2 | C13 | C14 | H13 | 102.7° | 49.6° |
H3 | C17 | C16 | H14 | 34.5° | 49.4° |
H3 | C17 | C16 | H15 | 153.2° | 170.0° |
H4 | C17 | C16 | H14 | 84.8° | 71.0° |
H4 | C17 | C16 | H15 | 33.9° | 49.5° |
H5 | C24 | C23 | H16 | 0.7° | 0.0° |
H7 | C28 | C29 | H17 | 0.1° | 0.0° |
H8 | C05 | C06 | H9 | 0.4° | 0.1° |
H9 | C06 | C07 | H10 | 0.4° | 0.0° |
H17 | C29 | C30 | H18 | 0.3° | 0.5° |