ML7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
C21 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
C23 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
C20 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C20 | C12 | sing | 1.48Å | 1.42Å | |
O19 | C10 | doub | 1.22Å | 1.21Å | |
C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
C10 | C11 | sing | 1.48Å | 1.39Å | |
C10 | N09 | sing | 1.35Å | 1.35Å | |
C11 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
N08 | N09 | sing | 1.40Å | 1.55Å | |
N08 | S07 | sing | 1.66Å | 1.80Å | |
O17 | S07 | doub | 1.42Å | 1.45Å | |
C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
S07 | O18 | doub | 1.42Å | 1.54Å | |
S07 | C06 | sing | 1.76Å | 1.85Å | |
C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.36Å | Aromatic |
C06 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
C01 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C16 | H4 | sing | 1.08Å | 1.08Å | |
C21 | H5 | sing | 1.08Å | 1.08Å | |
C22 | H6 | sing | 1.08Å | 1.08Å | |
C23 | H7 | sing | 1.08Å | 1.08Å | |
C25 | H8 | sing | 1.08Å | 1.08Å | |
C24 | H9 | sing | 1.08Å | 1.08Å | |
N09 | H10 | sing | 0.97Å | 1.00Å | |
N08 | H11 | sing | 0.97Å | 1.00Å | |
C01 | H12 | sing | 1.08Å | 1.08Å | |
C02 | H13 | sing | 1.08Å | 1.08Å | |
C03 | H14 | sing | 1.08Å | 1.08Å | |
C04 | H15 | sing | 1.08Å | 1.08Å | |
C05 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | C22 | C23 | 119.4° | 120.1° |
C22 | C21 | C25 | 114.9° | 120.3° |
C22 | C21 | H5 | 122.5° | 119.9° |
C21 | C22 | H6 | 120.3° | 120.0° |
C22 | C23 | C20 | 123.5° | 119.9° |
C23 | C22 | H6 | 120.3° | 119.9° |
C22 | C23 | H7 | 118.3° | 120.1° |
C21 | C25 | C24 | 124.6° | 120.1° |
C25 | C21 | H5 | 122.5° | 119.9° |
C21 | C25 | H8 | 117.7° | 119.9° |
C23 | C20 | C24 | 117.2° | 119.8° |
C23 | C20 | C12 | 123.2° | 120.1° |
C20 | C23 | H7 | 118.2° | 120.1° |
C25 | C24 | C20 | 119.9° | 119.9° |
C24 | C25 | H8 | 117.7° | 120.0° |
C25 | C24 | H9 | 120.0° | 120.1° |
C24 | C20 | C12 | 119.5° | 120.1° |
C20 | C24 | H9 | 120.0° | 120.1° |
C20 | C12 | C13 | 121.0° | 120.1° |
C20 | C12 | C16 | 120.0° | 120.1° |
O19 | C10 | C11 | 121.9° | 120.0° |
O19 | C10 | N09 | 121.4° | 120.0° |
C12 | C13 | C11 | 120.6° | 119.7° |
C13 | C12 | C16 | 118.9° | 119.9° |
C12 | C13 | H1 | 119.7° | 120.1° |
C13 | C11 | C10 | 120.0° | 120.1° |
C13 | C11 | C14 | 122.2° | 119.9° |
C11 | C13 | H1 | 119.7° | 120.2° |
C12 | C16 | C15 | 119.7° | 120.2° |
C12 | C16 | H4 | 120.2° | 119.9° |
C11 | C10 | N09 | 116.7° | 120.0° |
C10 | C11 | C14 | 117.4° | 120.1° |
C10 | N09 | N08 | 119.8° | 120.0° |
C10 | N09 | H10 | 120.0° | 120.0° |
C11 | C14 | C15 | 117.4° | 120.1° |
C11 | C14 | H2 | 121.3° | 120.0° |
N09 | N08 | S07 | 112.3° | 120.0° |
N08 | N09 | H10 | 120.1° | 120.0° |
N09 | N08 | H11 | 108.7° | 120.0° |
N08 | S07 | O17 | 111.9° | 106.4° |
N08 | S07 | O18 | 115.9° | 106.4° |
N08 | S07 | C06 | 107.6° | 107.2° |
S07 | N08 | H11 | 108.8° | 120.0° |
O17 | S07 | O18 | 113.2° | 123.2° |
O17 | S07 | C06 | 106.4° | 106.3° |
C16 | C15 | C14 | 120.9° | 120.3° |
C16 | C15 | H3 | 119.6° | 119.9° |
C15 | C16 | H4 | 120.2° | 119.9° |
O18 | S07 | C06 | 100.7° | 106.4° |
S07 | C06 | C05 | 113.4° | 120.0° |
S07 | C06 | C01 | 119.6° | 120.0° |
C15 | C14 | H2 | 121.3° | 119.9° |
C14 | C15 | H3 | 119.6° | 119.8° |
C05 | C06 | C01 | 127.0° | 120.0° |
C06 | C05 | C04 | 116.2° | 120.0° |
C06 | C05 | H16 | 121.9° | 120.0° |
C06 | C01 | C02 | 116.3° | 120.0° |
C06 | C01 | H12 | 121.9° | 120.0° |
C05 | C04 | C03 | 119.1° | 120.0° |
C05 | C04 | H15 | 120.4° | 120.0° |
C04 | C05 | H16 | 121.9° | 120.0° |
C01 | C02 | C03 | 117.9° | 120.0° |
C02 | C01 | H12 | 121.9° | 120.0° |
C01 | C02 | H13 | 121.0° | 120.0° |
C04 | C03 | C02 | 123.0° | 120.0° |
C04 | C03 | H14 | 118.5° | 120.1° |
C03 | C04 | H15 | 120.4° | 120.0° |
C03 | C02 | H13 | 121.0° | 120.0° |
C02 | C03 | H14 | 118.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | C22 | C23 | H6 | 180.0° | 179.7° |
C22 | C21 | C25 | H5 | 180.0° | 179.4° |
C21 | C22 | C23 | C20 | 2.2° | 0.0° |
C22 | C21 | C25 | C24 | 5.6° | 0.6° |
C21 | C22 | C23 | H7 | 177.8° | 180.0° |
C22 | C21 | C25 | H8 | 174.3° | 180.0° |
C23 | C22 | C21 | C25 | 2.8° | 0.3° |
C22 | C23 | C20 | H7 | 180.0° | 180.0° |
C22 | C23 | C20 | C24 | 4.0° | 0.1° |
C22 | C23 | C20 | C12 | 179.5° | 179.7° |
C23 | C22 | C21 | H5 | 177.2° | 179.7° |
C21 | C25 | C24 | H8 | 180.0° | 179.4° |
C21 | C25 | C24 | C20 | 7.8° | 0.6° |
C25 | C21 | C22 | H6 | 177.3° | 180.0° |
C21 | C25 | C24 | H9 | 172.3° | 179.5° |
C23 | C20 | C24 | C25 | 6.4° | 0.3° |
C23 | C20 | C24 | C12 | 175.7° | 179.6° |
C23 | C20 | C12 | C13 | 36.5° | 0.6° |
C23 | C20 | C12 | C16 | 144.4° | 179.7° |
C20 | C23 | C22 | H6 | 177.8° | 179.7° |
C23 | C20 | C24 | H9 | 173.6° | 179.7° |
C25 | C24 | C20 | H9 | 180.0° | 179.9° |
C25 | C24 | C20 | C12 | 177.9° | 180.0° |
C24 | C25 | C21 | H5 | 174.3° | 180.0° |
C24 | C20 | C12 | C13 | 148.1° | 179.8° |
C24 | C20 | C12 | C16 | 31.0° | 0.1° |
C24 | C20 | C23 | H7 | 176.1° | 180.0° |
C20 | C24 | C25 | H8 | 172.2° | 180.0° |
C20 | C12 | C13 | C16 | 179.1° | 179.7° |
C20 | C12 | C13 | C11 | 179.5° | 179.7° |
C20 | C12 | C16 | C15 | 176.5° | 179.9° |
C20 | C12 | C13 | H1 | 0.5° | 0.3° |
C20 | C12 | C16 | H4 | 3.5° | 0.3° |
C12 | C20 | C23 | H7 | 0.6° | 0.3° |
C12 | C20 | C24 | H9 | 2.1° | 0.1° |
O19 | C10 | C11 | C13 | 43.5° | 0.6° |
O19 | C10 | C11 | N09 | 178.1° | 179.7° |
O19 | C10 | C11 | C14 | 143.5° | 179.7° |
O19 | C10 | N09 | N08 | 3.0° | 0.3° |
O19 | C10 | N09 | H10 | 177.1° | 179.7° |
C12 | C13 | C11 | H1 | 180.0° | 179.9° |
C12 | C13 | C11 | C10 | 179.0° | 180.0° |
C12 | C13 | C11 | C14 | 6.4° | 0.2° |
C13 | C12 | C16 | C15 | 2.6° | 0.2° |
C13 | C12 | C16 | H4 | 177.4° | 180.0° |
C11 | C13 | C12 | C16 | 1.4° | 0.0° |
C13 | C11 | C10 | C14 | 173.0° | 179.7° |
C13 | C11 | C10 | N09 | 134.6° | 179.7° |
C13 | C11 | C14 | C15 | 6.9° | 0.2° |
C13 | C11 | C14 | H2 | 173.1° | 179.7° |
C12 | C16 | C15 | H4 | 180.0° | 179.8° |
C12 | C16 | C15 | C14 | 1.9° | 0.2° |
C16 | C12 | C13 | H1 | 178.6° | 180.0° |
C12 | C16 | C15 | H3 | 178.1° | 179.7° |
C11 | C10 | N09 | N08 | 175.2° | 180.0° |
C10 | C11 | C14 | C15 | 179.8° | 179.9° |
C10 | C11 | C13 | H1 | 1.0° | 0.1° |
C10 | C11 | C14 | H2 | 0.2° | 0.0° |
C11 | C10 | N09 | H10 | 4.8° | 0.0° |
N09 | C10 | C11 | C14 | 38.4° | 0.0° |
C10 | N09 | N08 | H10 | 180.0° | 180.0° |
C10 | N09 | N08 | S07 | 104.3° | 125.0° |
C10 | N09 | N08 | H11 | 135.2° | 55.0° |
C11 | C14 | C15 | C16 | 2.7° | 0.0° |
C11 | C14 | C15 | H2 | 180.0° | 179.9° |
C14 | C11 | C13 | H1 | 173.7° | 179.8° |
C11 | C14 | C15 | H3 | 177.3° | 179.9° |
N09 | N08 | S07 | H11 | 120.4° | 180.0° |
N09 | N08 | S07 | O17 | 171.8° | 173.5° |
N09 | N08 | S07 | O18 | 40.1° | 53.6° |
N09 | N08 | S07 | C06 | 71.6° | 60.0° |
N08 | S07 | O17 | O18 | 133.1° | 123.0° |
N08 | S07 | O17 | C06 | 117.3° | 114.1° |
N08 | S07 | O18 | C06 | 115.7° | 114.1° |
N08 | S07 | C06 | C05 | 115.2° | 89.9° |
N08 | S07 | C06 | C01 | 62.8° | 89.8° |
S07 | N08 | N09 | H10 | 75.7° | 55.0° |
O17 | S07 | O18 | C06 | 113.1° | 122.9° |
O17 | S07 | C06 | C05 | 4.9° | 23.6° |
O17 | S07 | C06 | C01 | 177.1° | 156.8° |
O17 | S07 | N08 | H11 | 67.8° | 6.5° |
C16 | C15 | C14 | H3 | 180.0° | 179.9° |
C16 | C15 | C14 | H2 | 177.3° | 179.9° |
O18 | S07 | C06 | C05 | 123.1° | 156.5° |
O18 | S07 | C06 | C01 | 58.9° | 23.8° |
O18 | S07 | N08 | H11 | 160.5° | 126.4° |
S07 | C06 | C05 | C01 | 177.8° | 179.7° |
S07 | C06 | C05 | C04 | 178.4° | 179.7° |
S07 | C06 | C01 | C02 | 176.7° | 180.0° |
C06 | S07 | N08 | H11 | 48.8° | 120.0° |
S07 | C06 | C01 | H12 | 3.3° | 0.0° |
S07 | C06 | C05 | H16 | 1.6° | 0.0° |
C14 | C15 | C16 | H4 | 178.1° | 179.9° |
C06 | C05 | C04 | H16 | 180.0° | 179.7° |
C05 | C06 | C01 | C02 | 5.6° | 0.3° |
C06 | C05 | C04 | C03 | 1.9° | 0.5° |
C05 | C06 | C01 | H12 | 174.4° | 179.7° |
C06 | C05 | C04 | H15 | 178.1° | 179.7° |
C01 | C06 | C05 | C04 | 0.6° | 0.6° |
C06 | C01 | C02 | H12 | 180.0° | 179.9° |
C06 | C01 | C02 | C03 | 7.9° | 0.0° |
C06 | C01 | C02 | H13 | 172.1° | 179.9° |
C01 | C06 | C05 | H16 | 179.4° | 179.7° |
C05 | C04 | C03 | H15 | 180.0° | 179.7° |
C05 | C04 | C03 | C02 | 0.9° | 0.3° |
C05 | C04 | C03 | H14 | 179.1° | 179.7° |
C01 | C02 | C03 | C04 | 6.0° | 0.0° |
C01 | C02 | C03 | H13 | 180.0° | 180.0° |
C01 | C02 | C03 | H14 | 174.0° | 180.0° |
C04 | C03 | C02 | H14 | 180.0° | 180.0° |
C04 | C03 | C02 | H13 | 174.0° | 180.0° |
C03 | C04 | C05 | H16 | 178.1° | 179.7° |
C03 | C02 | C01 | H12 | 172.1° | 180.0° |
C02 | C03 | C04 | H15 | 179.1° | 180.0° |
H2 | C14 | C15 | H3 | 2.7° | 0.0° |
H3 | C15 | C16 | H4 | 1.9° | 0.1° |
H5 | C21 | C22 | H6 | 2.8° | 0.6° |
H5 | C21 | C25 | H8 | 5.7° | 0.6° |
H6 | C22 | C23 | H7 | 2.2° | 0.3° |
H8 | C25 | C24 | H9 | 7.8° | 0.1° |
H10 | N09 | N08 | H11 | 44.7° | 125.0° |
H12 | C01 | C02 | H13 | 7.9° | 0.0° |
H13 | C02 | C03 | H14 | 6.0° | 0.1° |
H14 | C03 | C04 | H15 | 0.9° | 0.0° |
H15 | C04 | C05 | H16 | 1.9° | 0.0° |