YMQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C3 | sing | 1.53Å | 1.49Å | |
O3 | C3 | sing | 1.44Å | 1.24Å | |
O3 | RU1 | sing | 1.82Å | 2.05Å | |
C3 | O4 | sing | 1.44Å | 1.26Å | |
C23 | O7 | sing | 1.43Å | 1.37Å | |
O1 | RU1 | sing | 1.82Å | 2.05Å | |
O1 | C1 | sing | 1.44Å | 1.27Å | |
RU1 | N1 | sing | 1.91Å | 2.04Å | |
RU1 | RU2 | sing | 2.56Å | 2.28Å | |
O7 | C11 | sing | 1.36Å | 1.43Å | |
C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
O4 | RU2 | sing | 1.82Å | 2.05Å | |
C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C9 | C8 | doub | 1.39Å | 1.35Å | Aromatic |
C2 | C1 | sing | 1.53Å | 1.49Å | |
C1 | O2 | sing | 1.44Å | 1.27Å | |
C8 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
C8 | N1 | sing | 1.40Å | 1.45Å | |
C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
N1 | C7 | sing | 1.48Å | 1.30Å | |
O2 | RU2 | sing | 1.82Å | 2.05Å | |
RU2 | N2 | sing | 1.91Å | 2.04Å | |
C7 | N2 | sing | 1.48Å | 1.32Å | |
N2 | C15 | sing | 1.40Å | 1.40Å | |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
C18 | O8 | sing | 1.36Å | 1.37Å | |
O8 | C22 | sing | 1.43Å | 1.42Å | |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C22 | H2 | sing | 1.09Å | 1.10Å | |
C22 | H3 | sing | 1.09Å | 1.10Å | |
C22 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C23 | H6 | sing | 1.09Å | 1.10Å | |
C23 | H7 | sing | 1.09Å | 1.10Å | |
C23 | H8 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C17 | H10 | sing | 1.08Å | 1.08Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.09Å | 1.10Å | |
C2 | H16 | sing | 1.09Å | 1.10Å | |
C2 | H17 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.08Å | 1.08Å | |
C9 | H19 | sing | 1.08Å | 1.08Å | |
C10 | H20 | sing | 1.08Å | 1.08Å | |
C4 | H21 | sing | 1.09Å | 1.10Å | |
C4 | H22 | sing | 1.09Å | 1.10Å | |
C4 | H23 | sing | 1.09Å | 1.10Å | |
C19 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C3 | O3 | 120.0° | 103.5° |
C4 | C3 | O4 | 116.0° | 103.5° |
C4 | C3 | H14 | 90.1° | 99.0° |
C3 | C4 | H21 | 109.5° | 109.5° |
C3 | C4 | H22 | 109.5° | 109.5° |
C3 | C4 | H23 | 109.5° | 109.5° |
C3 | O3 | RU1 | 120.0° | 108.5° |
O3 | C3 | O4 | 124.0° | 138.0° |
O3 | C3 | H14 | 90.1° | 103.5° |
O3 | RU1 | O1 | 88.1° | 120.9° |
O3 | RU1 | N1 | 177.8° | 119.6° |
O3 | RU1 | RU2 | 88.2° | 91.7° |
C3 | O4 | RU2 | 118.0° | 107.8° |
O4 | C3 | H14 | 90.1° | 103.4° |
C23 | O7 | C11 | 126.9° | 117.0° |
O7 | C23 | H6 | 109.5° | 109.4° |
O7 | C23 | H7 | 109.5° | 109.4° |
O7 | C23 | H8 | 109.5° | 109.4° |
RU1 | O1 | C1 | 118.8° | 107.9° |
O1 | RU1 | N1 | 90.6° | 119.3° |
O1 | RU1 | RU2 | 89.5° | 91.5° |
O1 | C1 | C2 | 115.8° | 103.5° |
O1 | C1 | O2 | 123.2° | 138.0° |
O1 | C1 | H11 | 90.7° | 103.5° |
N1 | RU1 | RU2 | 90.0° | 92.1° |
RU1 | N1 | C8 | 127.6° | 111.0° |
RU1 | N1 | C7 | 119.4° | 107.9° |
RU1 | RU2 | O4 | 89.8° | 91.5° |
RU1 | RU2 | O2 | 89.2° | 91.7° |
RU1 | RU2 | N2 | 89.6° | 92.3° |
O7 | C11 | C10 | 116.4° | 120.0° |
O7 | C11 | C12 | 126.0° | 120.0° |
C11 | C10 | C9 | 122.9° | 120.0° |
C10 | C11 | C12 | 117.2° | 120.0° |
C11 | C10 | H20 | 118.6° | 120.0° |
C10 | C9 | C8 | 120.4° | 120.0° |
C10 | C9 | H19 | 119.8° | 120.0° |
C9 | C10 | H20 | 118.6° | 120.0° |
O4 | RU2 | O2 | 89.1° | 120.8° |
O4 | RU2 | N2 | 175.3° | 119.3° |
C11 | C12 | C13 | 121.0° | 120.0° |
C11 | C12 | H1 | 119.5° | 120.0° |
C9 | C8 | C13 | 118.9° | 119.9° |
C9 | C8 | N1 | 120.1° | 120.0° |
C8 | C9 | H19 | 119.8° | 120.0° |
C2 | C1 | O2 | 121.0° | 103.4° |
C2 | C1 | H11 | 90.6° | 99.0° |
C1 | C2 | H15 | 109.5° | 109.5° |
C1 | C2 | H16 | 109.5° | 109.5° |
C1 | C2 | H17 | 109.5° | 109.4° |
C1 | O2 | RU2 | 119.0° | 108.5° |
O2 | C1 | H11 | 90.7° | 103.4° |
C13 | C8 | N1 | 120.8° | 120.0° |
C8 | C13 | C12 | 119.5° | 120.0° |
C8 | C13 | H5 | 120.3° | 120.0° |
C8 | N1 | C7 | 112.6° | 110.9° |
C13 | C12 | H1 | 119.5° | 119.9° |
C12 | C13 | H5 | 120.3° | 120.0° |
N1 | C7 | N2 | 120.5° | 136.4° |
N1 | C7 | H12 | 106.7° | 103.8° |
N1 | C7 | H13 | 106.6° | 103.9° |
O2 | RU2 | N2 | 95.6° | 119.6° |
RU2 | N2 | C7 | 119.5° | 108.5° |
RU2 | N2 | C15 | 126.0° | 111.0° |
C7 | N2 | C15 | 114.1° | 111.0° |
N2 | C7 | H12 | 106.6° | 103.7° |
N2 | C7 | H13 | 106.7° | 103.8° |
N2 | C15 | C16 | 118.5° | 120.0° |
N2 | C15 | C20 | 119.4° | 120.0° |
C16 | C15 | C20 | 122.0° | 120.0° |
C15 | C16 | C17 | 118.8° | 120.0° |
C15 | C16 | H9 | 120.6° | 120.0° |
C15 | C20 | C19 | 117.7° | 120.0° |
C15 | C20 | H18 | 121.1° | 120.0° |
C16 | C17 | C18 | 120.6° | 120.0° |
C17 | C16 | H9 | 120.6° | 120.0° |
C16 | C17 | H10 | 119.7° | 120.0° |
C20 | C19 | C18 | 119.3° | 120.0° |
C19 | C20 | H18 | 121.1° | 120.0° |
C20 | C19 | H24 | 120.4° | 120.0° |
C17 | C18 | C19 | 121.4° | 120.0° |
C17 | C18 | O8 | 125.1° | 120.0° |
C18 | C17 | H10 | 119.7° | 120.0° |
C19 | C18 | O8 | 113.5° | 119.9° |
C18 | C19 | H24 | 120.4° | 120.0° |
C18 | O8 | C22 | 126.3° | 117.0° |
O8 | C22 | H2 | 109.5° | 109.5° |
O8 | C22 | H3 | 109.5° | 109.5° |
O8 | C22 | H4 | 109.5° | 109.5° |
H2 | C22 | H3 | 109.4° | 109.5° |
H2 | C22 | H4 | 109.4° | 109.4° |
H3 | C22 | H4 | 109.5° | 109.4° |
H6 | C23 | H7 | 109.5° | 109.5° |
H6 | C23 | H8 | 109.4° | 109.5° |
H7 | C23 | H8 | 109.5° | 109.6° |
H12 | C7 | H13 | 109.4° | 100.0° |
H15 | C2 | H16 | 109.4° | 109.5° |
H15 | C2 | H17 | 109.5° | 109.5° |
H16 | C2 | H17 | 109.5° | 109.5° |
H21 | C4 | H22 | 109.4° | 109.5° |
H21 | C4 | H23 | 109.5° | 109.5° |
H22 | C4 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C3 | O3 | O4 | 179.6° | 128.6° |
C4 | C3 | O3 | H14 | 90.2° | 102.9° |
C4 | C3 | O3 | RU1 | 175.8° | 132.4° |
C4 | C3 | O4 | H14 | 90.2° | 102.8° |
C4 | C3 | O4 | RU2 | 176.9° | 144.5° |
C3 | C4 | H21 | H22 | 120.0° | 120.0° |
C3 | C4 | H21 | H23 | 120.0° | 120.0° |
C3 | C4 | H22 | H23 | 120.0° | 120.0° |
O3 | C3 | O4 | H14 | 90.2° | 128.5° |
C3 | O3 | RU1 | O1 | 87.0° | 85.9° |
C3 | O3 | RU1 | N1 | 33.1° | 100.2° |
C3 | O3 | RU1 | RU2 | 2.5° | 6.8° |
O3 | C3 | O4 | RU2 | 2.7° | 15.8° |
O3 | C3 | C4 | H21 | 180.0° | 60.0° |
O3 | C3 | C4 | H22 | 60.0° | 180.0° |
O3 | C3 | C4 | H23 | 60.0° | 60.0° |
RU1 | O3 | C3 | O4 | 3.7° | 3.7° |
O3 | RU1 | O1 | N1 | 178.2° | 173.9° |
O3 | RU1 | O1 | RU2 | 88.2° | 92.8° |
O3 | RU1 | O1 | C1 | 93.2° | 106.5° |
O3 | RU1 | N1 | RU2 | 35.6° | 93.1° |
O3 | RU1 | RU2 | O4 | 0.8° | 12.1° |
O3 | RU1 | N1 | C8 | 142.2° | 43.2° |
O3 | RU1 | N1 | C7 | 44.5° | 78.6° |
O3 | RU1 | RU2 | O2 | 89.9° | 133.0° |
O3 | RU1 | RU2 | N2 | 174.5° | 107.3° |
RU1 | O3 | C3 | H14 | 93.9° | 124.7° |
C3 | O4 | RU2 | RU1 | 0.5° | 13.7° |
C3 | O4 | RU2 | O2 | 88.7° | 106.6° |
C3 | O4 | RU2 | N2 | 84.1° | 79.8° |
O4 | C3 | C4 | H21 | 0.4° | 152.5° |
O4 | C3 | C4 | H22 | 119.6° | 32.5° |
O4 | C3 | C4 | H23 | 120.4° | 87.5° |
C23 | O7 | C11 | C10 | 135.4° | 180.0° |
C23 | O7 | C11 | C12 | 51.8° | 0.5° |
O7 | C23 | H6 | H7 | 120.0° | 119.9° |
O7 | C23 | H6 | H8 | 120.0° | 119.9° |
O7 | C23 | H7 | H8 | 120.0° | 120.0° |
O1 | RU1 | N1 | RU2 | 89.5° | 92.9° |
O1 | RU1 | RU2 | O4 | 87.3° | 108.8° |
RU1 | O1 | C1 | C2 | 175.3° | 144.5° |
RU1 | O1 | C1 | O2 | 7.1° | 15.9° |
O1 | RU1 | N1 | C8 | 88.3° | 130.8° |
O1 | RU1 | N1 | C7 | 98.5° | 107.4° |
O1 | RU1 | RU2 | O2 | 1.8° | 12.0° |
O1 | RU1 | RU2 | N2 | 97.4° | 131.7° |
RU1 | O1 | C1 | H11 | 84.2° | 112.7° |
C1 | O1 | RU1 | N1 | 85.0° | 79.6° |
C1 | O1 | RU1 | RU2 | 5.0° | 13.7° |
O1 | C1 | C2 | O2 | 177.6° | 147.5° |
O1 | C1 | C2 | H11 | 91.1° | 106.3° |
O1 | C1 | O2 | H11 | 91.4° | 128.6° |
O1 | C1 | O2 | RU2 | 5.1° | 3.8° |
O1 | C1 | C2 | H15 | 180.0° | 60.0° |
O1 | C1 | C2 | H16 | 60.0° | 180.0° |
O1 | C1 | C2 | H17 | 60.0° | 60.0° |
N1 | RU1 | RU2 | O4 | 177.9° | 131.8° |
RU1 | N1 | C8 | C9 | 72.7° | 175.0° |
RU1 | N1 | C8 | C13 | 112.6° | 5.0° |
RU1 | N1 | C8 | C7 | 173.6° | 120.0° |
N1 | RU1 | RU2 | O2 | 88.8° | 107.3° |
N1 | RU1 | RU2 | N2 | 6.8° | 12.4° |
RU1 | N1 | C7 | N2 | 5.7° | 16.2° |
RU1 | N1 | C7 | H12 | 115.8° | 144.0° |
RU1 | N1 | C7 | H13 | 127.3° | 111.8° |
RU1 | RU2 | O4 | O2 | 89.2° | 92.8° |
RU1 | RU2 | O4 | N2 | 83.6° | 93.5° |
RU1 | RU2 | O2 | C1 | 0.8° | 6.7° |
RU2 | RU1 | N1 | C8 | 177.8° | 136.3° |
RU2 | RU1 | N1 | C7 | 9.0° | 14.5° |
RU1 | RU2 | O2 | N2 | 89.6° | 93.7° |
RU1 | RU2 | N2 | C7 | 7.1° | 7.1° |
RU1 | RU2 | N2 | C15 | 179.7° | 129.4° |
O7 | C11 | C10 | C12 | 173.4° | 179.5° |
O7 | C11 | C10 | C9 | 178.7° | 180.0° |
O7 | C11 | C12 | C13 | 177.2° | 179.5° |
O7 | C11 | C12 | H1 | 2.8° | 0.3° |
C11 | O7 | C23 | H6 | 180.0° | 60.0° |
C11 | O7 | C23 | H7 | 60.0° | 60.0° |
C11 | O7 | C23 | H8 | 60.0° | 179.9° |
O7 | C11 | C10 | H20 | 1.3° | 0.5° |
C11 | C10 | C9 | H20 | 180.0° | 179.5° |
C11 | C10 | C9 | C8 | 1.9° | 0.8° |
C10 | C11 | C12 | C13 | 4.5° | 0.0° |
C10 | C11 | C12 | H1 | 175.5° | 179.8° |
C11 | C10 | C9 | H19 | 178.1° | 179.8° |
C9 | C10 | C11 | C12 | 5.3° | 0.5° |
C10 | C9 | C8 | H19 | 180.0° | 179.4° |
C10 | C9 | C8 | C13 | 2.3° | 0.6° |
C10 | C9 | C8 | N1 | 177.1° | 179.5° |
O4 | RU2 | O2 | C1 | 90.6° | 86.0° |
O4 | RU2 | O2 | N2 | 179.4° | 173.6° |
O4 | RU2 | N2 | C7 | 90.7° | 100.2° |
O4 | RU2 | N2 | C15 | 96.8° | 137.6° |
RU2 | O4 | C3 | H14 | 92.9° | 112.7° |
C11 | C12 | C13 | C8 | 0.6° | 0.2° |
C11 | C12 | C13 | H1 | 180.0° | 179.7° |
C11 | C12 | C13 | H5 | 179.5° | 179.7° |
C12 | C11 | C10 | H20 | 174.7° | 180.0° |
C9 | C8 | C13 | N1 | 174.7° | 179.9° |
C9 | C8 | C13 | C12 | 2.9° | 0.1° |
C9 | C8 | N1 | C7 | 113.6° | 55.1° |
C9 | C8 | C13 | H5 | 177.0° | 179.9° |
C8 | C9 | C10 | H20 | 178.1° | 179.7° |
C2 | C1 | O2 | H11 | 91.2° | 102.9° |
C2 | C1 | O2 | RU2 | 177.5° | 132.4° |
C1 | C2 | H15 | H16 | 120.0° | 120.0° |
C1 | C2 | H15 | H17 | 120.0° | 119.9° |
C1 | C2 | H16 | H17 | 120.0° | 119.9° |
C1 | O2 | RU2 | N2 | 88.8° | 100.4° |
O2 | C1 | C2 | H15 | 2.4° | 87.5° |
O2 | C1 | C2 | H16 | 122.4° | 32.5° |
O2 | C1 | C2 | H17 | 117.6° | 152.5° |
C8 | C13 | C12 | H5 | 180.0° | 180.0° |
C13 | C8 | N1 | C7 | 61.1° | 125.0° |
C8 | C13 | C12 | H1 | 179.4° | 180.0° |
C13 | C8 | C9 | H19 | 177.7° | 180.0° |
N1 | C8 | C13 | C12 | 177.7° | 180.0° |
C8 | N1 | C7 | N2 | 180.0° | 137.9° |
N1 | C8 | C13 | H5 | 2.3° | 0.0° |
C8 | N1 | C7 | H12 | 58.4° | 94.3° |
C8 | N1 | C7 | H13 | 58.5° | 9.9° |
N1 | C8 | C9 | H19 | 2.9° | 0.0° |
N1 | C7 | N2 | RU2 | 2.1° | 4.0° |
N1 | C7 | N2 | H12 | 121.6° | 127.8° |
N1 | C7 | N2 | H13 | 121.6° | 128.0° |
N1 | C7 | N2 | C15 | 175.5° | 118.3° |
N1 | C7 | H12 | H13 | 115.0° | 107.1° |
O2 | RU2 | N2 | C7 | 82.0° | 86.1° |
O2 | RU2 | N2 | C15 | 90.5° | 36.1° |
RU2 | O2 | C1 | H11 | 86.3° | 124.7° |
RU2 | N2 | C7 | C15 | 173.4° | 122.3° |
RU2 | N2 | C15 | C16 | 56.6° | 175.0° |
RU2 | N2 | C15 | C20 | 123.7° | 5.2° |
RU2 | N2 | C7 | H12 | 123.6° | 131.8° |
RU2 | N2 | C7 | H13 | 119.5° | 124.0° |
C7 | N2 | C15 | C16 | 130.5° | 54.2° |
C7 | N2 | C15 | C20 | 49.2° | 126.0° |
N2 | C7 | H12 | H13 | 115.0° | 107.0° |
N2 | C15 | C16 | C20 | 179.7° | 179.8° |
N2 | C15 | C16 | C17 | 178.4° | 179.7° |
N2 | C15 | C20 | C19 | 178.8° | 179.8° |
N2 | C15 | C16 | H9 | 1.6° | 0.2° |
C15 | N2 | C7 | H12 | 63.0° | 9.6° |
C15 | N2 | C7 | H13 | 53.9° | 113.7° |
N2 | C15 | C20 | H18 | 1.2° | 0.3° |
C15 | C16 | C17 | H9 | 180.0° | 180.0° |
C16 | C15 | C20 | C19 | 0.9° | 0.0° |
C15 | C16 | C17 | C18 | 2.7° | 0.0° |
C15 | C16 | C17 | H10 | 177.3° | 180.0° |
C16 | C15 | C20 | H18 | 179.1° | 179.9° |
C20 | C15 | C16 | C17 | 1.9° | 0.0° |
C15 | C20 | C19 | H18 | 180.0° | 180.0° |
C15 | C20 | C19 | C18 | 3.0° | 0.0° |
C20 | C15 | C16 | H9 | 178.1° | 180.0° |
C15 | C20 | C19 | H24 | 177.0° | 180.0° |
C16 | C17 | C18 | H10 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.7° | 0.0° |
C16 | C17 | C18 | O8 | 179.8° | 179.9° |
C20 | C19 | C18 | C17 | 2.2° | 0.0° |
C20 | C19 | C18 | H24 | 180.0° | 180.0° |
C20 | C19 | C18 | O8 | 177.4° | 179.9° |
C17 | C18 | C19 | O8 | 179.6° | 179.9° |
C17 | C18 | O8 | C22 | 23.8° | 180.0° |
C18 | C17 | C16 | H9 | 177.3° | 180.0° |
C17 | C18 | C19 | H24 | 177.7° | 180.0° |
C19 | C18 | O8 | C22 | 156.7° | 0.1° |
C19 | C18 | C17 | H10 | 179.3° | 180.0° |
C18 | C19 | C20 | H18 | 177.1° | 180.0° |
C18 | O8 | C22 | H2 | 180.0° | 60.0° |
C18 | O8 | C22 | H3 | 60.0° | 60.0° |
C18 | O8 | C22 | H4 | 60.0° | 180.0° |
O8 | C18 | C17 | H10 | 0.2° | 0.1° |
O8 | C18 | C19 | H24 | 2.7° | 0.1° |
O8 | C22 | H2 | H3 | 120.0° | 120.0° |
O8 | C22 | H2 | H4 | 120.0° | 120.0° |
O8 | C22 | H3 | H4 | 120.0° | 120.0° |
H1 | C12 | C13 | H5 | 0.5° | 0.0° |
H2 | C22 | H3 | H4 | 120.0° | 119.9° |
H6 | C23 | H7 | H8 | 120.0° | 120.1° |
H9 | C16 | C17 | H10 | 2.7° | 0.0° |
H11 | C1 | C2 | H15 | 88.9° | 166.3° |
H11 | C1 | C2 | H16 | 31.1° | 73.7° |
H11 | C1 | C2 | H17 | 151.1° | 46.3° |
H14 | C3 | C4 | H21 | 89.8° | 46.3° |
H14 | C3 | C4 | H22 | 150.2° | 73.7° |
H14 | C3 | C4 | H23 | 30.2° | 166.3° |
H15 | C2 | H16 | H17 | 120.0° | 120.0° |
H18 | C20 | C19 | H24 | 3.0° | 0.1° |
H19 | C9 | C10 | H20 | 1.9° | 0.3° |
H21 | C4 | H22 | H23 | 120.0° | 120.0° |