9M0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O25 | C20 | sing | 1.37Å | 1.37Å | |
O25 | C24 | sing | 1.44Å | 1.42Å | |
C21 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C19 | doub | 1.39Å | 1.36Å | Aromatic |
C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | O23 | sing | 1.44Å | 1.42Å | |
C19 | O23 | sing | 1.36Å | 1.37Å | |
C19 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.51Å | 1.51Å | |
C16 | C11 | sing | 1.51Å | 1.50Å | |
C11 | C8 | doub | 1.34Å | 1.33Å | Aromatic |
C11 | N12 | sing | 1.37Å | 1.36Å | Aromatic |
O7 | C8 | sing | 1.35Å | 1.34Å | |
O7 | C4 | sing | 1.36Å | 1.37Å | |
C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.48Å | 1.39Å | Aromatic |
N12 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
C9 | C10 | sing | 1.47Å | 1.41Å | |
C13 | C15 | sing | 1.47Å | 1.45Å | |
C5 | C10 | sing | 1.49Å | 1.44Å | |
C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
C10 | O14 | doub | 1.22Å | 1.22Å | |
C6 | F30 | sing | 1.35Å | 1.33Å | |
N29 | C15 | doub | 1.31Å | 1.30Å | Aromatic |
N29 | C28 | sing | 1.31Å | 1.37Å | Aromatic |
C15 | S26 | sing | 1.76Å | 1.72Å | Aromatic |
C28 | C27 | doub | 1.34Å | 1.33Å | Aromatic |
S26 | C27 | sing | 1.76Å | 1.67Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
N12 | H4 | sing | 0.97Å | 1.00Å | |
C16 | H5 | sing | 1.09Å | 1.10Å | |
C16 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C21 | H8 | sing | 1.08Å | 1.08Å | |
C22 | H9 | sing | 1.08Å | 1.08Å | |
C24 | H10 | sing | 1.09Å | 1.10Å | |
C27 | H11 | sing | 1.08Å | 1.08Å | |
C28 | H12 | sing | 1.08Å | 1.08Å | |
C24 | H13 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | O25 | C24 | 105.6° | 105.5° |
O25 | C20 | C21 | 128.5° | 131.5° |
O25 | C20 | C19 | 110.1° | 108.6° |
O25 | C24 | O23 | 108.4° | 103.7° |
O25 | C24 | H10 | 109.7° | 110.6° |
O25 | C24 | H13 | 109.7° | 110.7° |
C20 | C21 | C22 | 117.7° | 120.1° |
C21 | C20 | C19 | 121.4° | 119.8° |
C20 | C21 | H8 | 121.1° | 120.0° |
C21 | C22 | C17 | 121.5° | 120.1° |
C22 | C21 | H8 | 121.2° | 120.0° |
C21 | C22 | H9 | 119.3° | 119.9° |
C20 | C19 | O23 | 110.2° | 108.7° |
C20 | C19 | C18 | 121.5° | 119.8° |
C22 | C17 | C18 | 119.1° | 120.2° |
C22 | C17 | C16 | 120.9° | 119.9° |
C17 | C22 | H9 | 119.3° | 120.0° |
C24 | O23 | C19 | 105.4° | 105.4° |
O23 | C24 | H10 | 109.7° | 110.5° |
O23 | C24 | H13 | 109.7° | 110.5° |
O23 | C19 | C18 | 128.3° | 131.5° |
C19 | C18 | C17 | 118.8° | 120.0° |
C19 | C18 | H7 | 120.6° | 120.0° |
C18 | C17 | C16 | 119.9° | 119.9° |
C17 | C18 | H7 | 120.6° | 120.0° |
C17 | C16 | C11 | 106.3° | 109.5° |
C17 | C16 | H5 | 110.3° | 109.5° |
C17 | C16 | H6 | 110.3° | 109.5° |
C16 | C11 | C8 | 122.8° | 125.3° |
C16 | C11 | N12 | 130.1° | 125.3° |
C11 | C16 | H5 | 110.3° | 109.5° |
C11 | C16 | H6 | 110.2° | 109.5° |
C8 | C11 | N12 | 107.1° | 109.4° |
C11 | C8 | O7 | 125.2° | 132.3° |
C11 | C8 | C9 | 109.9° | 106.2° |
C11 | N12 | C13 | 109.8° | 110.3° |
C11 | N12 | H4 | 125.1° | 124.8° |
C8 | O7 | C4 | 116.2° | 119.3° |
O7 | C8 | C9 | 124.9° | 121.5° |
O7 | C4 | C3 | 116.6° | 117.7° |
O7 | C4 | C5 | 121.7° | 123.6° |
C4 | C3 | C2 | 119.3° | 120.5° |
C3 | C4 | C5 | 121.7° | 118.7° |
C4 | C3 | H3 | 120.4° | 119.8° |
C3 | C2 | C1 | 120.6° | 120.7° |
C3 | C2 | H2 | 119.7° | 119.6° |
C2 | C3 | H3 | 120.3° | 119.8° |
C8 | C9 | C13 | 106.3° | 106.8° |
C8 | C9 | C10 | 119.5° | 119.5° |
N12 | C13 | C9 | 107.0° | 107.3° |
N12 | C13 | C15 | 119.1° | 126.3° |
C13 | N12 | H4 | 125.1° | 124.9° |
C4 | C5 | C10 | 121.4° | 120.5° |
C4 | C5 | C6 | 116.6° | 120.4° |
C2 | C1 | C6 | 118.4° | 119.9° |
C2 | C1 | H1 | 120.8° | 120.0° |
C1 | C2 | H2 | 119.7° | 119.6° |
C13 | C9 | C10 | 132.7° | 133.7° |
C9 | C13 | C15 | 134.0° | 126.4° |
C9 | C10 | C5 | 115.0° | 113.8° |
C9 | C10 | O14 | 122.9° | 123.1° |
C13 | C15 | N29 | 121.8° | 125.4° |
C13 | C15 | S26 | 124.2° | 125.5° |
C10 | C5 | C6 | 122.0° | 119.2° |
C5 | C10 | O14 | 122.1° | 123.1° |
C5 | C6 | C1 | 123.5° | 119.8° |
C5 | C6 | F30 | 117.5° | 120.1° |
C1 | C6 | F30 | 119.0° | 120.1° |
C6 | C1 | H1 | 120.8° | 120.1° |
C15 | N29 | C28 | 109.6° | 117.0° |
N29 | C15 | S26 | 114.0° | 109.1° |
N29 | C28 | C27 | 116.2° | 115.9° |
N29 | C28 | H12 | 121.9° | 122.0° |
C15 | S26 | C27 | 89.6° | 89.8° |
C28 | C27 | S26 | 110.6° | 108.2° |
C28 | C27 | H11 | 124.7° | 125.9° |
C27 | C28 | H12 | 121.9° | 122.1° |
S26 | C27 | H11 | 124.7° | 125.9° |
H5 | C16 | H6 | 109.5° | 109.4° |
H10 | C24 | H13 | 109.5° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C20 | C21 | C19 | 178.9° | 180.0° |
O25 | C20 | C21 | C22 | 176.8° | 179.7° |
C20 | O25 | C24 | O23 | 1.2° | 27.1° |
O25 | C20 | C19 | O23 | 4.8° | 0.0° |
O25 | C20 | C19 | C18 | 177.4° | 180.0° |
O25 | C20 | C21 | H8 | 3.2° | 0.1° |
C20 | O25 | C24 | H10 | 121.1° | 91.4° |
C20 | O25 | C24 | H13 | 118.6° | 145.7° |
C24 | O25 | C20 | C21 | 178.9° | 162.7° |
C24 | O25 | C20 | C19 | 2.1° | 17.3° |
O25 | C24 | O23 | H10 | 119.8° | 118.6° |
O25 | C24 | O23 | H13 | 119.8° | 118.7° |
O25 | C24 | O23 | C19 | 4.0° | 27.1° |
O25 | C24 | H10 | H13 | 120.5° | 123.0° |
C20 | C21 | C22 | H8 | 180.0° | 179.7° |
C20 | C21 | C22 | C17 | 0.5° | 0.6° |
C21 | C20 | C19 | O23 | 176.1° | 179.9° |
C21 | C20 | C19 | C18 | 1.7° | 0.0° |
C20 | C21 | C22 | H9 | 179.5° | 179.9° |
C22 | C21 | C20 | C19 | 2.1° | 0.3° |
C21 | C22 | C17 | H9 | 180.0° | 179.5° |
C21 | C22 | C17 | C18 | 1.4° | 0.6° |
C21 | C22 | C17 | C16 | 178.4° | 179.7° |
C20 | C19 | O23 | C24 | 5.3° | 17.3° |
C20 | C19 | O23 | C18 | 177.7° | 180.0° |
C20 | C19 | C18 | C17 | 0.3° | 0.0° |
C20 | C19 | C18 | H7 | 179.7° | 180.0° |
C19 | C20 | C21 | H8 | 177.9° | 180.0° |
C22 | C17 | C18 | C19 | 1.8° | 0.3° |
C22 | C17 | C18 | C16 | 179.8° | 179.6° |
C22 | C17 | C16 | C11 | 108.2° | 90.3° |
C22 | C17 | C16 | H5 | 132.3° | 149.7° |
C22 | C17 | C16 | H6 | 11.3° | 29.7° |
C22 | C17 | C18 | H7 | 178.2° | 179.7° |
C17 | C22 | C21 | H8 | 179.5° | 179.7° |
C24 | O23 | C19 | C18 | 177.0° | 162.7° |
O23 | C24 | H10 | H13 | 120.5° | 122.7° |
O23 | C19 | C18 | C17 | 177.7° | 179.9° |
O23 | C19 | C18 | H7 | 2.3° | 0.0° |
C19 | O23 | C24 | H10 | 123.8° | 91.5° |
C19 | O23 | C24 | H13 | 115.9° | 145.8° |
C19 | C18 | C17 | H7 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 178.0° | 180.0° |
C18 | C17 | C16 | C11 | 72.0° | 90.1° |
C18 | C17 | C16 | H5 | 47.5° | 30.0° |
C18 | C17 | C16 | H6 | 168.5° | 149.9° |
C18 | C17 | C22 | H9 | 178.6° | 179.9° |
C17 | C16 | C11 | H5 | 119.5° | 120.1° |
C17 | C16 | C11 | H6 | 119.5° | 120.0° |
C17 | C16 | C11 | C8 | 79.3° | 84.9° |
C17 | C16 | C11 | N12 | 101.0° | 95.0° |
C17 | C16 | H5 | H6 | 121.5° | 120.0° |
C16 | C17 | C18 | H7 | 2.0° | 0.1° |
C16 | C17 | C22 | H9 | 1.7° | 0.3° |
C16 | C11 | C8 | N12 | 179.8° | 179.9° |
C16 | C11 | C8 | O7 | 0.1° | 0.3° |
C16 | C11 | C8 | C9 | 179.9° | 179.9° |
C16 | C11 | N12 | C13 | 179.5° | 180.0° |
C16 | C11 | N12 | H4 | 0.4° | 0.0° |
C11 | C16 | H5 | H6 | 121.4° | 120.0° |
C11 | C8 | O7 | C9 | 180.0° | 179.7° |
C11 | C8 | O7 | C4 | 166.1° | 168.7° |
C8 | C11 | N12 | C13 | 0.2° | 0.0° |
C11 | C8 | C9 | C13 | 0.4° | 0.2° |
C11 | C8 | C9 | C10 | 168.2° | 179.6° |
C8 | C11 | N12 | H4 | 179.8° | 179.9° |
C8 | C11 | C16 | H5 | 161.2° | 155.0° |
C8 | C11 | C16 | H6 | 40.2° | 35.1° |
N12 | C11 | C8 | O7 | 179.9° | 179.6° |
N12 | C11 | C8 | C9 | 0.1° | 0.1° |
C11 | N12 | C13 | H4 | 180.0° | 180.0° |
C11 | N12 | C13 | C9 | 0.4° | 0.1° |
C11 | N12 | C13 | C15 | 178.6° | 180.0° |
N12 | C11 | C16 | H5 | 18.5° | 25.1° |
N12 | C11 | C16 | H6 | 139.5° | 145.0° |
C8 | O7 | C4 | C3 | 173.2° | 168.6° |
C8 | O7 | C4 | C5 | 7.9° | 11.7° |
O7 | C8 | C9 | C13 | 179.6° | 179.6° |
O7 | C8 | C9 | C10 | 11.8° | 0.6° |
O7 | C4 | C3 | C5 | 178.9° | 179.7° |
O7 | C4 | C3 | C2 | 178.2° | 180.0° |
C4 | O7 | C8 | C9 | 13.9° | 11.6° |
O7 | C4 | C5 | C10 | 0.5° | 0.4° |
O7 | C4 | C5 | C6 | 178.8° | 179.7° |
O7 | C4 | C3 | H3 | 1.8° | 0.3° |
C4 | C3 | C2 | H3 | 180.0° | 179.7° |
C4 | C3 | C2 | C1 | 0.4° | 0.3° |
C3 | C4 | C5 | C10 | 179.3° | 179.9° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C4 | C3 | C2 | H2 | 179.6° | 179.7° |
C2 | C3 | C4 | C5 | 0.7° | 0.3° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C3 | C2 | C1 | C6 | 0.6° | 0.2° |
C3 | C2 | C1 | H1 | 179.4° | 179.8° |
C8 | C9 | C13 | N12 | 0.5° | 0.2° |
C8 | C9 | C13 | C10 | 165.5° | 179.7° |
C8 | C9 | C13 | C15 | 178.3° | 179.9° |
C8 | C9 | C10 | C5 | 3.3° | 9.7° |
C8 | C9 | C10 | O14 | 178.4° | 170.3° |
N12 | C13 | C9 | C15 | 178.8° | 179.9° |
N12 | C13 | C9 | C10 | 166.0° | 179.6° |
N12 | C13 | C15 | N29 | 15.2° | 179.7° |
N12 | C13 | C15 | S26 | 164.4° | 0.1° |
C4 | C5 | C10 | C9 | 1.9° | 9.9° |
C4 | C5 | C10 | C6 | 179.3° | 179.8° |
C4 | C5 | C6 | C1 | 1.1° | 0.1° |
C4 | C5 | C10 | O14 | 176.5° | 170.1° |
C4 | C5 | C6 | F30 | 177.8° | 179.9° |
C5 | C4 | C3 | H3 | 179.3° | 180.0° |
C2 | C1 | C6 | C5 | 1.4° | 0.1° |
C2 | C1 | C6 | H1 | 180.0° | 180.0° |
C2 | C1 | C6 | F30 | 177.5° | 179.9° |
C1 | C2 | C3 | H3 | 179.6° | 180.0° |
C13 | C9 | C10 | C5 | 167.2° | 170.0° |
C13 | C9 | C10 | O14 | 14.4° | 10.0° |
C9 | C13 | C15 | N29 | 166.1° | 0.4° |
C9 | C13 | C15 | S26 | 14.4° | 180.0° |
C9 | C13 | N12 | H4 | 179.6° | 179.9° |
C10 | C9 | C13 | C15 | 12.9° | 0.4° |
C9 | C10 | C5 | O14 | 178.4° | 180.0° |
C9 | C10 | C5 | C6 | 178.9° | 169.9° |
C13 | C15 | N29 | S26 | 179.6° | 179.7° |
C13 | C15 | N29 | C28 | 179.1° | 179.8° |
C13 | C15 | S26 | C27 | 179.3° | 180.0° |
C15 | C13 | N12 | H4 | 1.4° | 0.0° |
C10 | C5 | C6 | C1 | 178.2° | 179.7° |
C10 | C5 | C6 | F30 | 2.9° | 0.3° |
C5 | C6 | C1 | F30 | 178.9° | 180.0° |
C6 | C5 | C10 | O14 | 2.8° | 10.1° |
C5 | C6 | C1 | H1 | 178.6° | 180.0° |
C6 | C1 | C2 | H2 | 179.4° | 179.9° |
F30 | C6 | C1 | H1 | 2.5° | 0.0° |
C15 | N29 | C28 | C27 | 0.6° | 0.5° |
N29 | C15 | S26 | C27 | 0.2° | 0.3° |
C15 | N29 | C28 | H12 | 179.5° | 179.8° |
C28 | N29 | C15 | S26 | 0.5° | 0.5° |
N29 | C28 | C27 | H12 | 180.0° | 179.7° |
N29 | C28 | C27 | S26 | 0.4° | 0.2° |
N29 | C28 | C27 | H11 | 179.6° | 179.7° |
C15 | S26 | C27 | C28 | 0.1° | 0.0° |
C15 | S26 | C27 | H11 | 179.9° | 180.0° |
C28 | C27 | S26 | H11 | 180.0° | 180.0° |
S26 | C27 | C28 | H12 | 179.6° | 180.0° |
H1 | C1 | C2 | H2 | 0.6° | 0.1° |
H2 | C2 | C3 | H3 | 0.4° | 0.0° |
H8 | C21 | C22 | H9 | 0.5° | 0.3° |
H11 | C27 | C28 | H12 | 0.4° | 0.0° |