YWR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | O7 | sing | 1.42Å | 1.42Å | |
O7 | C18 | sing | 1.38Å | 1.38Å | |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.42Å | 1.42Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | N2 | sing | 1.42Å | 1.42Å | |
C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
C9 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
O8 | C11 | sing | 1.43Å | 1.43Å | |
O8 | C23 | sing | 1.37Å | 1.37Å | |
C7 | N2 | sing | 1.32Å | 1.32Å | |
C7 | N1 | sing | 1.31Å | 1.31Å | |
C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
O9 | C1 | doub | 1.48Å | 1.48Å | |
N2 | RU2 | sing | 2.02Å | 2.02Å | |
C8 | N1 | sing | 1.45Å | 1.45Å | |
C8 | C13 | doub | 1.43Å | 1.43Å | Aromatic |
O2 | C1 | sing | 1.26Å | 1.26Å | |
O2 | RU2 | sing | 2.08Å | 2.08Å | |
C1 | O1 | sing | 1.26Å | 1.26Å | |
N1 | RU1 | sing | 2.04Å | 2.04Å | |
C12 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
O1 | RU1 | sing | 2.05Å | 2.05Å | |
RU2 | RU1 | sing | 2.27Å | 2.27Å | |
RU2 | O6 | sing | 2.05Å | 2.05Å | |
RU2 | O4 | sing | 2.04Å | 2.04Å | |
RU1 | O5 | sing | 2.03Å | 2.03Å | |
RU1 | O3 | sing | 2.08Å | 2.08Å | |
O6 | C5 | sing | 1.28Å | 1.28Å | |
O4 | C3 | sing | 1.28Å | 1.28Å | |
O5 | C5 | sing | 1.26Å | 1.26Å | |
C5 | O11 | doub | 1.51Å | 1.51Å | |
O3 | C3 | sing | 1.25Å | 1.25Å | |
C3 | O10 | doub | 1.50Å | 1.50Å | |
C7 | H1 | sing | 1.10Å | 1.10Å | |
C7 | H2 | sing | 1.10Å | 1.10Å | |
C23 | H3 | sing | 1.10Å | 1.10Å | |
C23 | H4 | sing | 1.10Å | 1.10Å | |
C23 | H5 | sing | 1.10Å | 1.10Å | |
C20 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.10Å | 1.10Å | |
C22 | H13 | sing | 1.10Å | 1.10Å | |
C22 | H14 | sing | 1.10Å | 1.10Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | O7 | C18 | 117.1° | 117.1° |
O7 | C22 | H12 | 109.5° | 109.5° |
O7 | C22 | H13 | 109.5° | 109.5° |
O7 | C22 | H14 | 109.5° | 109.5° |
O7 | C18 | C19 | 121.6° | 121.6° |
O7 | C18 | C17 | 119.1° | 119.1° |
C18 | C19 | C20 | 118.3° | 118.3° |
C19 | C18 | C17 | 119.3° | 119.3° |
C18 | C19 | H16 | 120.9° | 120.9° |
C19 | C20 | C15 | 121.7° | 121.7° |
C19 | C20 | H6 | 119.1° | 119.1° |
C20 | C19 | H16 | 120.9° | 120.9° |
C18 | C17 | C16 | 122.6° | 122.6° |
C18 | C17 | H11 | 118.7° | 118.7° |
C20 | C15 | C16 | 118.2° | 118.2° |
C20 | C15 | N2 | 121.6° | 121.6° |
C15 | C20 | H6 | 119.2° | 119.2° |
C17 | C16 | C15 | 119.7° | 119.7° |
C17 | C16 | H10 | 120.2° | 120.2° |
C16 | C17 | H11 | 118.7° | 118.7° |
C16 | C15 | N2 | 120.2° | 120.2° |
C15 | C16 | H10 | 120.2° | 120.2° |
C15 | N2 | C7 | 123.4° | 123.4° |
C15 | N2 | RU2 | 115.9° | 115.9° |
C9 | C10 | C11 | 115.7° | 115.7° |
C10 | C9 | C8 | 119.2° | 119.2° |
C10 | C9 | H7 | 120.4° | 120.4° |
C9 | C10 | H8 | 122.1° | 122.1° |
C10 | C11 | O8 | 112.5° | 112.5° |
C10 | C11 | C12 | 127.0° | 127.0° |
C11 | C10 | H8 | 122.1° | 122.1° |
C9 | C8 | N1 | 122.1° | 122.1° |
C9 | C8 | C13 | 123.0° | 123.0° |
C8 | C9 | H7 | 120.4° | 120.4° |
C11 | O8 | C23 | 117.0° | 117.0° |
O8 | C11 | C12 | 118.6° | 118.6° |
O8 | C23 | H3 | 109.5° | 109.5° |
O8 | C23 | H4 | 109.5° | 109.5° |
O8 | C23 | H5 | 109.5° | 109.5° |
N2 | C7 | N1 | 121.7° | 121.7° |
C7 | N2 | RU2 | 119.8° | 119.8° |
N2 | C7 | H1 | 106.3° | 106.3° |
N2 | C7 | H2 | 106.3° | 106.3° |
C7 | N1 | C8 | 114.2° | 114.2° |
C7 | N1 | RU1 | 117.3° | 117.3° |
N1 | C7 | H1 | 106.4° | 106.4° |
N1 | C7 | H2 | 106.3° | 106.3° |
C11 | C12 | C13 | 115.4° | 115.4° |
C11 | C12 | H15 | 122.3° | 122.3° |
O9 | C1 | O2 | 120.1° | 120.1° |
O9 | C1 | O1 | 113.0° | 113.0° |
N2 | RU2 | O2 | 90.3° | 90.3° |
N2 | RU2 | RU1 | 89.6° | 89.6° |
N2 | RU2 | O6 | 92.7° | 92.7° |
N2 | RU2 | O4 | 178.7° | 178.7° |
N1 | C8 | C13 | 114.9° | 114.9° |
C8 | N1 | RU1 | 126.2° | 126.2° |
C8 | C13 | C12 | 118.4° | 118.4° |
C8 | C13 | H9 | 120.8° | 120.8° |
C1 | O2 | RU2 | 119.0° | 119.0° |
O2 | C1 | O1 | 126.7° | 126.7° |
O2 | RU2 | RU1 | 86.9° | 86.9° |
O2 | RU2 | O6 | 175.3° | 175.3° |
O2 | RU2 | O4 | 90.9° | 90.9° |
C1 | O1 | RU1 | 114.9° | 114.9° |
N1 | RU1 | O1 | 89.7° | 89.7° |
N1 | RU1 | RU2 | 91.0° | 91.0° |
N1 | RU1 | O5 | 91.1° | 91.1° |
N1 | RU1 | O3 | 178.7° | 178.7° |
C12 | C13 | H9 | 120.8° | 120.8° |
C13 | C12 | H15 | 122.3° | 122.3° |
O1 | RU1 | RU2 | 92.4° | 92.4° |
O1 | RU1 | O5 | 178.2° | 178.2° |
O1 | RU1 | O3 | 89.0° | 89.0° |
RU1 | RU2 | O6 | 89.5° | 89.5° |
RU1 | RU2 | O4 | 90.0° | 90.0° |
RU2 | RU1 | O5 | 89.3° | 89.3° |
RU2 | RU1 | O3 | 88.8° | 88.8° |
O6 | RU2 | O4 | 86.0° | 86.0° |
RU2 | O6 | C5 | 117.6° | 117.6° |
RU2 | O4 | C3 | 118.4° | 118.4° |
O5 | RU1 | O3 | 90.2° | 90.2° |
RU1 | O5 | C5 | 119.4° | 119.4° |
RU1 | O3 | C3 | 118.4° | 118.4° |
O6 | C5 | O5 | 122.8° | 122.8° |
O6 | C5 | O11 | 116.2° | 116.2° |
O4 | C3 | O3 | 124.1° | 124.1° |
O4 | C3 | O10 | 111.4° | 111.4° |
O5 | C5 | O11 | 121.0° | 121.0° |
O3 | C3 | O10 | 124.4° | 124.4° |
H1 | C7 | H2 | 109.5° | 109.5° |
H3 | C23 | H4 | 109.5° | 109.5° |
H3 | C23 | H5 | 109.4° | 109.4° |
H4 | C23 | H5 | 109.5° | 109.5° |
H12 | C22 | H13 | 109.5° | 109.4° |
H12 | C22 | H14 | 109.4° | 109.4° |
H13 | C22 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | O7 | C18 | C19 | 6.8° | 6.8° |
C22 | O7 | C18 | C17 | 176.1° | 176.1° |
O7 | C22 | H12 | H13 | 120.0° | 120.0° |
O7 | C22 | H12 | H14 | 120.0° | 120.0° |
O7 | C22 | H13 | H14 | 120.0° | 120.0° |
O7 | C18 | C19 | C17 | 177.1° | 177.1° |
O7 | C18 | C19 | C20 | 177.7° | 177.7° |
O7 | C18 | C17 | C16 | 178.4° | 178.4° |
O7 | C18 | C17 | H11 | 1.6° | 1.6° |
C18 | O7 | C22 | H12 | 180.0° | 180.0° |
C18 | O7 | C22 | H13 | 60.0° | 60.0° |
C18 | O7 | C22 | H14 | 60.0° | 60.0° |
O7 | C18 | C19 | H16 | 2.3° | 2.3° |
C18 | C19 | C20 | H16 | 180.0° | 180.0° |
C18 | C19 | C20 | C15 | 4.0° | 4.0° |
C19 | C18 | C17 | C16 | 4.4° | 4.4° |
C18 | C19 | C20 | H6 | 176.0° | 176.0° |
C19 | C18 | C17 | H11 | 175.5° | 175.5° |
C20 | C19 | C18 | C17 | 5.2° | 5.2° |
C19 | C20 | C15 | H6 | 180.0° | 180.0° |
C19 | C20 | C15 | C16 | 1.7° | 1.7° |
C19 | C20 | C15 | N2 | 179.9° | 179.9° |
C18 | C17 | C16 | H11 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 2.1° | 2.1° |
C18 | C17 | C16 | H10 | 177.9° | 177.9° |
C17 | C18 | C19 | H16 | 174.8° | 174.8° |
C20 | C15 | C16 | C17 | 0.7° | 0.7° |
C20 | C15 | C16 | N2 | 178.2° | 178.2° |
C20 | C15 | N2 | C7 | 69.3° | 69.3° |
C20 | C15 | N2 | RU2 | 99.8° | 99.8° |
C20 | C15 | C16 | H10 | 179.3° | 179.3° |
C15 | C20 | C19 | H16 | 176.0° | 176.0° |
C17 | C16 | C15 | H10 | 180.0° | 180.0° |
C17 | C16 | C15 | N2 | 178.9° | 178.9° |
C16 | C15 | N2 | C7 | 112.6° | 112.6° |
C16 | C15 | N2 | RU2 | 78.3° | 78.3° |
C16 | C15 | C20 | H6 | 178.3° | 178.3° |
C15 | C16 | C17 | H11 | 177.9° | 177.9° |
C15 | N2 | C7 | RU2 | 168.7° | 168.7° |
C15 | N2 | C7 | N1 | 176.3° | 176.3° |
C15 | N2 | RU2 | O2 | 84.7° | 84.7° |
C15 | N2 | RU2 | RU1 | 171.7° | 171.7° |
C15 | N2 | RU2 | O6 | 98.9° | 98.9° |
C15 | N2 | RU2 | O4 | 113.8° | 113.8° |
C15 | N2 | C7 | H1 | 54.6° | 54.6° |
C15 | N2 | C7 | H2 | 62.0° | 62.0° |
N2 | C15 | C20 | H6 | 0.2° | 0.2° |
N2 | C15 | C16 | H10 | 1.1° | 1.1° |
C9 | C10 | C11 | H8 | 180.0° | 180.0° |
C10 | C9 | C8 | H7 | 180.0° | 180.0° |
C9 | C10 | C11 | O8 | 177.7° | 177.7° |
C9 | C10 | C11 | C12 | 13.7° | 13.7° |
C10 | C9 | C8 | N1 | 178.3° | 178.3° |
C10 | C9 | C8 | C13 | 1.7° | 1.7° |
C11 | C10 | C9 | C8 | 7.8° | 7.8° |
C10 | C11 | O8 | C12 | 165.4° | 165.4° |
C10 | C11 | O8 | C23 | 164.1° | 164.1° |
C10 | C11 | C12 | C13 | 12.0° | 12.0° |
C11 | C10 | C9 | H7 | 172.2° | 172.2° |
C10 | C11 | C12 | H15 | 168.0° | 168.0° |
C9 | C8 | N1 | C7 | 45.1° | 45.1° |
C9 | C8 | N1 | C13 | 179.9° | 179.9° |
C9 | C8 | N1 | RU1 | 117.2° | 117.2° |
C9 | C8 | C13 | C12 | 0.1° | 0.1° |
C8 | C9 | C10 | H8 | 172.2° | 172.2° |
C9 | C8 | C13 | H9 | 179.9° | 179.9° |
O8 | C11 | C12 | C13 | 175.1° | 175.1° |
C11 | O8 | C23 | H3 | 180.0° | 180.0° |
C11 | O8 | C23 | H4 | 60.0° | 60.0° |
C11 | O8 | C23 | H5 | 60.0° | 60.0° |
O8 | C11 | C10 | H8 | 2.3° | 2.3° |
O8 | C11 | C12 | H15 | 4.9° | 4.9° |
C23 | O8 | C11 | C12 | 1.3° | 1.3° |
O8 | C23 | H3 | H4 | 120.0° | 120.0° |
O8 | C23 | H3 | H5 | 120.0° | 120.0° |
O8 | C23 | H4 | H5 | 120.0° | 120.0° |
N2 | C7 | N1 | H1 | 121.7° | 121.7° |
N2 | C7 | N1 | H2 | 121.7° | 121.7° |
N2 | C7 | N1 | C8 | 173.4° | 173.4° |
C7 | N2 | RU2 | O2 | 84.8° | 84.8° |
N2 | C7 | N1 | RU1 | 9.4° | 9.4° |
C7 | N2 | RU2 | RU1 | 2.1° | 2.1° |
C7 | N2 | RU2 | O6 | 91.6° | 91.6° |
C7 | N2 | RU2 | O4 | 76.6° | 76.6° |
N2 | C7 | H1 | H2 | 114.5° | 114.5° |
N1 | C7 | N2 | RU2 | 7.6° | 7.6° |
C7 | N1 | C8 | RU1 | 162.3° | 162.3° |
C7 | N1 | C8 | C13 | 135.0° | 135.0° |
C7 | N1 | RU1 | O1 | 86.2° | 86.2° |
C7 | N1 | RU1 | RU2 | 6.2° | 6.2° |
C7 | N1 | RU1 | O5 | 95.4° | 95.4° |
C7 | N1 | RU1 | O3 | 73.1° | 73.1° |
N1 | C7 | H1 | H2 | 114.5° | 114.5° |
C11 | C12 | C13 | C8 | 4.4° | 4.4° |
C11 | C12 | C13 | H15 | 180.0° | 180.0° |
C12 | C11 | C10 | H8 | 166.2° | 166.2° |
C11 | C12 | C13 | H9 | 175.6° | 175.6° |
O9 | C1 | O2 | O1 | 174.6° | 174.6° |
O9 | C1 | O2 | RU2 | 179.3° | 179.3° |
O9 | C1 | O1 | RU1 | 176.8° | 176.8° |
N2 | RU2 | O2 | C1 | 85.3° | 85.3° |
N2 | RU2 | O2 | RU1 | 89.6° | 89.6° |
N2 | RU2 | O2 | O6 | 130.1° | 130.1° |
N2 | RU2 | O2 | O4 | 179.6° | 179.6° |
N2 | RU2 | RU1 | N1 | 1.8° | 1.8° |
N2 | RU2 | RU1 | O1 | 87.9° | 87.9° |
N2 | RU2 | RU1 | O6 | 92.7° | 92.7° |
N2 | RU2 | RU1 | O4 | 178.7° | 178.7° |
N2 | RU2 | O6 | O4 | 179.7° | 179.7° |
N2 | RU2 | RU1 | O5 | 92.9° | 92.9° |
N2 | RU2 | RU1 | O3 | 176.9° | 176.9° |
N2 | RU2 | O6 | C5 | 96.6° | 96.6° |
N2 | RU2 | O4 | C3 | 78.3° | 78.3° |
RU2 | N2 | C7 | H1 | 114.1° | 114.1° |
RU2 | N2 | C7 | H2 | 129.3° | 129.3° |
N1 | C8 | C13 | C12 | 180.0° | 180.0° |
C8 | N1 | RU1 | O1 | 75.6° | 75.6° |
C8 | N1 | RU1 | RU2 | 167.9° | 167.9° |
C8 | N1 | RU1 | O5 | 102.8° | 102.8° |
C8 | N1 | RU1 | O3 | 88.7° | 88.7° |
C8 | N1 | C7 | H1 | 51.6° | 51.6° |
C8 | N1 | C7 | H2 | 65.0° | 65.0° |
N1 | C8 | C9 | H7 | 1.8° | 1.8° |
N1 | C8 | C13 | H9 | 0.0° | 0.0° |
C13 | C8 | N1 | RU1 | 62.7° | 62.7° |
C8 | C13 | C12 | H9 | 180.0° | 180.0° |
C13 | C8 | C9 | H7 | 178.3° | 178.3° |
C8 | C13 | C12 | H15 | 175.7° | 175.7° |
O2 | C1 | O1 | RU1 | 1.9° | 1.9° |
C1 | O2 | RU2 | RU1 | 4.3° | 4.3° |
C1 | O2 | RU2 | O6 | 44.8° | 44.8° |
C1 | O2 | RU2 | O4 | 94.3° | 94.3° |
RU2 | O2 | C1 | O1 | 4.8° | 4.8° |
O2 | RU2 | RU1 | N1 | 92.1° | 92.1° |
O2 | RU2 | RU1 | O1 | 2.4° | 2.4° |
O2 | RU2 | RU1 | O6 | 176.9° | 176.9° |
O2 | RU2 | RU1 | O4 | 90.9° | 90.9° |
O2 | RU2 | O6 | O4 | 49.6° | 49.6° |
O2 | RU2 | RU1 | O5 | 176.8° | 176.8° |
O2 | RU2 | RU1 | O3 | 86.6° | 86.6° |
O2 | RU2 | O6 | C5 | 33.5° | 33.5° |
O2 | RU2 | O4 | C3 | 83.2° | 83.2° |
C1 | O1 | RU1 | N1 | 92.3° | 92.3° |
C1 | O1 | RU1 | RU2 | 1.4° | 1.4° |
C1 | O1 | RU1 | O5 | 151.8° | 151.8° |
C1 | O1 | RU1 | O3 | 87.4° | 87.4° |
N1 | RU1 | O1 | RU2 | 91.0° | 91.0° |
N1 | RU1 | O1 | O5 | 115.8° | 115.8° |
N1 | RU1 | O1 | O3 | 179.7° | 179.7° |
N1 | RU1 | RU2 | O5 | 91.1° | 91.1° |
N1 | RU1 | RU2 | O3 | 178.7° | 178.7° |
N1 | RU1 | RU2 | O6 | 90.9° | 90.9° |
N1 | RU1 | RU2 | O4 | 176.9° | 176.9° |
N1 | RU1 | O5 | O3 | 179.7° | 179.7° |
N1 | RU1 | O5 | C5 | 97.8° | 97.8° |
N1 | RU1 | O3 | C3 | 85.9° | 85.9° |
RU1 | N1 | C7 | H1 | 112.3° | 112.3° |
RU1 | N1 | C7 | H2 | 131.1° | 131.1° |
O1 | RU1 | RU2 | O5 | 179.2° | 179.2° |
O1 | RU1 | RU2 | O3 | 89.0° | 89.0° |
O1 | RU1 | RU2 | O6 | 179.3° | 179.3° |
O1 | RU1 | RU2 | O4 | 93.3° | 93.3° |
O1 | RU1 | O5 | O3 | 64.4° | 64.4° |
O1 | RU1 | O5 | C5 | 146.4° | 146.4° |
O1 | RU1 | O3 | C3 | 99.0° | 99.0° |
RU1 | RU2 | O6 | O4 | 90.0° | 90.0° |
RU2 | RU1 | O5 | O3 | 88.7° | 88.7° |
RU1 | RU2 | O6 | C5 | 6.9° | 6.9° |
RU1 | RU2 | O4 | C3 | 3.8° | 3.8° |
RU2 | RU1 | O5 | C5 | 6.8° | 6.8° |
RU2 | RU1 | O3 | C3 | 6.7° | 6.7° |
O6 | RU2 | RU1 | O5 | 0.2° | 0.2° |
O6 | RU2 | RU1 | O3 | 90.4° | 90.4° |
O6 | RU2 | O4 | C3 | 93.2° | 93.2° |
RU2 | O6 | C5 | O5 | 14.4° | 14.4° |
RU2 | O6 | C5 | O11 | 162.3° | 162.3° |
O4 | RU2 | RU1 | O5 | 85.8° | 85.8° |
O4 | RU2 | RU1 | O3 | 4.3° | 4.3° |
O4 | RU2 | O6 | C5 | 83.1° | 83.1° |
RU2 | O4 | C3 | O3 | 0.6° | 0.6° |
RU2 | O4 | C3 | O10 | 175.7° | 175.7° |
RU1 | O5 | C5 | O6 | 14.4° | 14.4° |
RU1 | O5 | C5 | O11 | 162.1° | 162.1° |
O5 | RU1 | O3 | C3 | 82.6° | 82.6° |
RU1 | O3 | C3 | O4 | 5.7° | 5.7° |
O3 | RU1 | O5 | C5 | 82.0° | 82.0° |
RU1 | O3 | C3 | O10 | 170.2° | 170.2° |
O6 | C5 | O5 | O11 | 176.5° | 176.5° |
O4 | C3 | O3 | O10 | 175.9° | 175.9° |
H3 | C23 | H4 | H5 | 120.0° | 120.0° |
H6 | C20 | C19 | H16 | 4.0° | 4.0° |
H7 | C9 | C10 | H8 | 7.8° | 7.8° |
H9 | C13 | C12 | H15 | 4.4° | 4.4° |
H10 | C16 | C17 | H11 | 2.1° | 2.1° |
H12 | C22 | H13 | H14 | 120.0° | 119.9° |