OY9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C03 | sing | 1.43Å | 1.53Å | |
C02 | N01 | trip | 1.14Å | 1.09Å | |
C03 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
C03 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
C06 | C07 | sing | 1.38Å | 1.36Å | Aromatic |
C07 | C08 | sing | 1.51Å | 1.56Å | |
C07 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
C08 | N09 | sing | 1.47Å | 1.28Å | |
C10 | C11 | sing | 1.53Å | 1.60Å | |
C10 | N09 | sing | 1.47Å | 1.42Å | |
C11 | C12 | sing | 1.51Å | 1.54Å | |
C12 | C26 | doub | 1.36Å | 1.34Å | |
C12 | N13 | sing | 1.34Å | 1.36Å | |
C14 | N13 | doub | 1.30Å | 1.32Å | |
C14 | N15 | sing | 1.35Å | 1.34Å | |
C16 | C17 | sing | 1.51Å | 1.55Å | |
C16 | N15 | sing | 1.47Å | 1.52Å | |
C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
C17 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C26 | sing | 1.41Å | 1.45Å | |
C24 | N15 | sing | 1.35Å | 1.31Å | |
C24 | O25 | doub | 1.22Å | 1.21Å | |
C26 | C27 | sing | 1.50Å | 1.54Å | |
C27 | N09 | sing | 1.47Å | 1.40Å | |
C20 | CL21 | sing | 1.74Å | 1.94Å | |
C04 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C08 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.08Å | 1.08Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
C27 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C28 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C02 | N01 | 179.7° | 180.0° |
C02 | C03 | C04 | 117.2° | 120.1° |
C02 | C03 | C28 | 121.0° | 120.2° |
C04 | C03 | C28 | 121.8° | 119.7° |
C03 | C04 | C05 | 118.6° | 119.8° |
C03 | C04 | H1 | 120.7° | 120.1° |
C03 | C28 | C07 | 118.8° | 119.9° |
C03 | C28 | H19 | 120.6° | 120.1° |
C04 | C05 | C06 | 120.6° | 120.2° |
C05 | C04 | H1 | 120.7° | 120.1° |
C04 | C05 | H2 | 119.7° | 119.9° |
C05 | C06 | C07 | 120.0° | 120.3° |
C06 | C05 | H2 | 119.7° | 119.9° |
C05 | C06 | H3 | 120.0° | 119.8° |
C06 | C07 | C08 | 118.4° | 119.9° |
C06 | C07 | C28 | 120.2° | 120.2° |
C07 | C06 | H3 | 120.0° | 119.9° |
C08 | C07 | C28 | 121.3° | 119.9° |
C07 | C08 | N09 | 106.2° | 109.5° |
C07 | C08 | H4 | 110.3° | 109.4° |
C07 | C08 | H5 | 110.3° | 109.5° |
C07 | C28 | H19 | 120.6° | 120.1° |
C08 | N09 | C10 | 107.7° | 111.0° |
C08 | N09 | C27 | 112.1° | 111.0° |
N09 | C08 | H4 | 110.3° | 109.5° |
N09 | C08 | H5 | 110.3° | 109.5° |
C11 | C10 | N09 | 116.0° | 108.5° |
C10 | C11 | C12 | 113.5° | 110.0° |
C11 | C10 | H6 | 107.8° | 109.7° |
C11 | C10 | H7 | 107.8° | 109.6° |
C10 | C11 | H8 | 108.4° | 109.4° |
C10 | C11 | H9 | 108.5° | 109.3° |
C10 | N09 | C27 | 116.2° | 110.2° |
N09 | C10 | H6 | 107.8° | 109.7° |
N09 | C10 | H7 | 107.8° | 109.6° |
C11 | C12 | C26 | 121.5° | 121.8° |
C11 | C12 | N13 | 118.4° | 118.6° |
C12 | C11 | H8 | 108.5° | 109.4° |
C12 | C11 | H9 | 108.5° | 109.4° |
C26 | C12 | N13 | 120.0° | 119.6° |
C12 | C26 | C24 | 117.4° | 118.7° |
C12 | C26 | C27 | 120.7° | 122.4° |
C12 | N13 | C14 | 120.8° | 121.8° |
N13 | C14 | N15 | 121.8° | 121.4° |
N13 | C14 | H10 | 119.1° | 119.4° |
C14 | N15 | C16 | 117.5° | 120.1° |
C14 | N15 | C24 | 120.1° | 119.8° |
N15 | C14 | H10 | 119.1° | 119.2° |
C17 | C16 | N15 | 109.8° | 109.4° |
C16 | C17 | C18 | 122.2° | 120.0° |
C16 | C17 | C23 | 118.3° | 120.0° |
C17 | C16 | H11 | 109.4° | 109.5° |
C17 | C16 | H12 | 109.4° | 109.5° |
C16 | N15 | C24 | 122.4° | 120.1° |
N15 | C16 | H11 | 109.4° | 109.4° |
N15 | C16 | H12 | 109.4° | 109.5° |
C18 | C17 | C23 | 119.5° | 120.0° |
C17 | C18 | C19 | 121.7° | 120.0° |
C17 | C18 | H13 | 119.1° | 120.0° |
C17 | C23 | C22 | 119.4° | 120.0° |
C17 | C23 | H16 | 120.3° | 120.0° |
C18 | C19 | C20 | 118.1° | 120.0° |
C19 | C18 | H13 | 119.2° | 120.0° |
C18 | C19 | H14 | 121.0° | 120.0° |
C19 | C20 | C22 | 120.3° | 120.0° |
C19 | C20 | CL21 | 122.9° | 120.0° |
C20 | C19 | H14 | 121.0° | 120.0° |
C20 | C22 | C23 | 121.0° | 120.0° |
C22 | C20 | CL21 | 116.7° | 120.0° |
C20 | C22 | H15 | 119.5° | 120.0° |
C23 | C22 | H15 | 119.5° | 120.1° |
C22 | C23 | H16 | 120.3° | 120.0° |
C26 | C24 | N15 | 119.9° | 118.7° |
C26 | C24 | O25 | 119.4° | 120.6° |
C24 | C26 | C27 | 121.9° | 118.9° |
N15 | C24 | O25 | 120.7° | 120.7° |
C26 | C27 | N09 | 117.8° | 110.5° |
C26 | C27 | H17 | 107.3° | 109.2° |
C26 | C27 | H18 | 107.4° | 109.2° |
N09 | C27 | H17 | 107.4° | 109.3° |
N09 | C27 | H18 | 107.3° | 109.3° |
H4 | C08 | H5 | 109.5° | 109.5° |
H6 | C10 | H7 | 109.5° | 109.8° |
H8 | C11 | H9 | 109.5° | 109.3° |
H11 | C16 | H12 | 109.5° | 109.5° |
H17 | C27 | H18 | 109.5° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C03 | C04 | C28 | 179.7° | 179.7° |
C02 | C03 | C04 | C05 | 179.7° | 180.0° |
C02 | C03 | C28 | C07 | 179.7° | 179.6° |
C02 | C03 | C04 | H1 | 0.3° | 0.0° |
C02 | C03 | C28 | H19 | 0.3° | 0.0° |
N01 | C02 | C03 | C04 | 99.0° | 149.6° |
N01 | C02 | C03 | C28 | 81.2° | 30.7° |
C03 | C04 | C05 | H1 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.2° | 0.0° |
C04 | C03 | C28 | C07 | 0.0° | 0.6° |
C03 | C04 | C05 | H2 | 179.7° | 180.0° |
C04 | C03 | C28 | H19 | 180.0° | 179.8° |
C28 | C03 | C04 | C05 | 0.0° | 0.3° |
C03 | C28 | C07 | C06 | 0.2° | 0.7° |
C03 | C28 | C07 | C08 | 179.4° | 179.7° |
C03 | C28 | C07 | H19 | 180.0° | 179.6° |
C28 | C03 | C04 | H1 | 179.9° | 179.7° |
C04 | C05 | C06 | H2 | 180.0° | 180.0° |
C04 | C05 | C06 | C07 | 0.4° | 0.0° |
C04 | C05 | C06 | H3 | 179.6° | 180.0° |
C05 | C06 | C07 | H3 | 180.0° | 179.9° |
C05 | C06 | C07 | C08 | 179.6° | 180.0° |
C05 | C06 | C07 | C28 | 0.4° | 0.4° |
C06 | C05 | C04 | H1 | 179.7° | 180.0° |
C06 | C07 | C08 | C28 | 179.2° | 179.6° |
C06 | C07 | C08 | N09 | 104.9° | 90.0° |
C07 | C06 | C05 | H2 | 179.6° | 179.9° |
C06 | C07 | C08 | H4 | 14.6° | 150.0° |
C06 | C07 | C08 | H5 | 135.6° | 30.1° |
C06 | C07 | C28 | H19 | 179.8° | 179.7° |
C07 | C08 | N09 | H4 | 119.5° | 119.9° |
C07 | C08 | N09 | H5 | 119.5° | 120.0° |
C07 | C08 | N09 | C10 | 137.2° | 170.0° |
C07 | C08 | N09 | C27 | 93.7° | 67.1° |
C08 | C07 | C06 | H3 | 0.4° | 0.1° |
C07 | C08 | H4 | H5 | 121.5° | 120.0° |
C08 | C07 | C28 | H19 | 0.6° | 0.1° |
C28 | C07 | C08 | N09 | 74.3° | 89.6° |
C28 | C07 | C06 | H3 | 179.6° | 179.7° |
C28 | C07 | C08 | H4 | 166.2° | 30.3° |
C28 | C07 | C08 | H5 | 45.2° | 150.3° |
C08 | N09 | C10 | C11 | 170.7° | 166.2° |
C08 | N09 | C10 | C27 | 126.7° | 123.4° |
C08 | N09 | C27 | C26 | 164.6° | 175.3° |
N09 | C08 | H4 | H5 | 121.5° | 120.1° |
C08 | N09 | C10 | H6 | 68.3° | 46.4° |
C08 | N09 | C10 | H7 | 49.7° | 74.2° |
C08 | N09 | C27 | H17 | 43.5° | 55.1° |
C08 | N09 | C27 | H18 | 74.1° | 64.4° |
C11 | C10 | N09 | H6 | 121.0° | 119.8° |
C11 | C10 | N09 | H7 | 121.0° | 119.6° |
C10 | C11 | C12 | H8 | 120.6° | 120.2° |
C10 | C11 | C12 | H9 | 120.6° | 120.1° |
C10 | C11 | C12 | C26 | 4.3° | 17.0° |
C10 | C11 | C12 | N13 | 175.4° | 162.9° |
C11 | C10 | N09 | C27 | 44.0° | 70.4° |
C11 | C10 | H6 | H7 | 117.0° | 120.5° |
C10 | C11 | H8 | H9 | 118.2° | 119.7° |
N09 | C10 | C11 | C12 | 25.7° | 50.1° |
C10 | N09 | C27 | C26 | 40.2° | 51.9° |
C10 | N09 | C08 | H4 | 103.3° | 70.1° |
C10 | N09 | C08 | H5 | 17.7° | 49.9° |
N09 | C10 | H6 | H7 | 117.0° | 120.4° |
N09 | C10 | C11 | H8 | 146.3° | 170.3° |
N09 | C10 | C11 | H9 | 94.9° | 70.0° |
C10 | N09 | C27 | H17 | 81.0° | 68.3° |
C10 | N09 | C27 | H18 | 161.4° | 172.2° |
C11 | C12 | C26 | N13 | 179.8° | 180.0° |
C11 | C12 | N13 | C14 | 180.0° | 179.7° |
C11 | C12 | C26 | C24 | 179.5° | 179.6° |
C11 | C12 | C26 | C27 | 0.4° | 0.6° |
C12 | C11 | C10 | H6 | 146.6° | 169.9° |
C12 | C11 | C10 | H7 | 95.3° | 69.5° |
C12 | C11 | H8 | H9 | 118.2° | 119.8° |
C26 | C12 | N13 | C14 | 0.2° | 0.3° |
C12 | C26 | C24 | C27 | 179.1° | 179.8° |
C12 | C26 | C24 | N15 | 0.5° | 0.3° |
C12 | C26 | C24 | O25 | 179.9° | 179.7° |
C12 | C26 | C27 | N09 | 17.9° | 17.5° |
C26 | C12 | C11 | H8 | 124.9° | 137.2° |
C26 | C12 | C11 | H9 | 116.3° | 103.1° |
C12 | C26 | C27 | H17 | 103.3° | 102.8° |
C12 | C26 | C27 | H18 | 139.1° | 137.7° |
C12 | N13 | C14 | N15 | 0.4° | 0.0° |
N13 | C12 | C26 | C24 | 0.2° | 0.5° |
N13 | C12 | C26 | C27 | 179.4° | 179.3° |
N13 | C12 | C11 | H8 | 54.8° | 42.7° |
N13 | C12 | C11 | H9 | 64.0° | 77.0° |
C12 | N13 | C14 | H10 | 179.6° | 180.0° |
N13 | C14 | N15 | H10 | 180.0° | 180.0° |
N13 | C14 | N15 | C16 | 179.6° | 179.8° |
N13 | C14 | N15 | C24 | 0.1° | 0.2° |
C14 | N15 | C16 | C17 | 84.6° | 90.0° |
C14 | N15 | C16 | C24 | 179.7° | 180.0° |
C14 | N15 | C24 | C26 | 0.3° | 0.1° |
C14 | N15 | C24 | O25 | 179.7° | 179.9° |
C14 | N15 | C16 | H11 | 35.4° | 30.0° |
C14 | N15 | C16 | H12 | 155.3° | 150.0° |
C17 | C16 | N15 | H11 | 120.1° | 120.0° |
C17 | C16 | N15 | H12 | 120.0° | 120.0° |
C16 | C17 | C18 | C23 | 179.9° | 179.7° |
C16 | C17 | C18 | C19 | 179.7° | 180.0° |
C16 | C17 | C23 | C22 | 179.8° | 179.8° |
C17 | C16 | N15 | C24 | 95.6° | 90.0° |
C17 | C16 | H11 | H12 | 119.8° | 120.1° |
C16 | C17 | C18 | H13 | 0.3° | 0.1° |
C16 | C17 | C23 | H16 | 0.2° | 0.0° |
N15 | C16 | C17 | C18 | 161.7° | 90.1° |
N15 | C16 | C17 | C23 | 18.3° | 90.3° |
C16 | N15 | C24 | C26 | 180.0° | 180.0° |
C16 | N15 | C24 | O25 | 0.6° | 0.0° |
C16 | N15 | C14 | H10 | 0.4° | 0.2° |
N15 | C16 | H11 | H12 | 119.9° | 120.0° |
C17 | C18 | C19 | H13 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.7° | 0.1° |
C18 | C17 | C23 | C22 | 0.1° | 0.6° |
C18 | C17 | C16 | H11 | 41.6° | 150.0° |
C18 | C17 | C16 | H12 | 78.3° | 29.9° |
C17 | C18 | C19 | H14 | 179.3° | 179.9° |
C18 | C17 | C23 | H16 | 179.9° | 179.7° |
C23 | C17 | C18 | C19 | 0.4° | 0.3° |
C17 | C23 | C22 | C20 | 0.3° | 0.5° |
C17 | C23 | C22 | H16 | 180.0° | 179.8° |
C23 | C17 | C16 | H11 | 138.3° | 29.7° |
C23 | C17 | C16 | H12 | 101.8° | 149.8° |
C23 | C17 | C18 | H13 | 179.6° | 179.8° |
C17 | C23 | C22 | H15 | 179.7° | 179.7° |
C18 | C19 | C20 | H14 | 180.0° | 180.0° |
C18 | C19 | C20 | C22 | 0.5° | 0.0° |
C18 | C19 | C20 | CL21 | 179.7° | 180.0° |
C19 | C20 | C22 | CL21 | 179.8° | 180.0° |
C19 | C20 | C22 | C23 | 0.0° | 0.2° |
C20 | C19 | C18 | H13 | 179.3° | 179.9° |
C19 | C20 | C22 | H15 | 180.0° | 180.0° |
C20 | C22 | C23 | H15 | 180.0° | 179.8° |
C22 | C20 | C19 | H14 | 179.5° | 180.0° |
C20 | C22 | C23 | H16 | 179.7° | 179.7° |
C23 | C22 | C20 | CL21 | 179.8° | 179.8° |
C26 | C24 | N15 | O25 | 179.3° | 180.0° |
C24 | C26 | C27 | N09 | 163.0° | 162.8° |
C24 | C26 | C27 | H17 | 75.8° | 77.0° |
C24 | C26 | C27 | H18 | 41.8° | 42.5° |
N15 | C24 | C26 | C27 | 179.6° | 179.5° |
C24 | N15 | C14 | H10 | 179.9° | 179.8° |
C24 | N15 | C16 | H11 | 144.3° | 150.0° |
C24 | N15 | C16 | H12 | 24.4° | 30.0° |
O25 | C24 | C26 | C27 | 1.0° | 0.5° |
C26 | C27 | N09 | H17 | 121.2° | 120.2° |
C26 | C27 | N09 | H18 | 121.2° | 120.2° |
C26 | C27 | H17 | H18 | 116.2° | 119.5° |
C27 | N09 | C08 | H4 | 25.7° | 52.9° |
C27 | N09 | C08 | H5 | 146.8° | 172.9° |
C27 | N09 | C10 | H6 | 164.9° | 169.8° |
C27 | N09 | C10 | H7 | 77.0° | 49.2° |
N09 | C27 | H17 | H18 | 116.2° | 119.5° |
CL21 | C20 | C19 | H14 | 0.3° | 0.0° |
CL21 | C20 | C22 | H15 | 0.2° | 0.0° |
H1 | C04 | C05 | H2 | 0.3° | 0.0° |
H2 | C05 | C06 | H3 | 0.4° | 0.0° |
H6 | C10 | C11 | H8 | 92.8° | 69.9° |
H6 | C10 | C11 | H9 | 26.0° | 49.8° |
H7 | C10 | C11 | H8 | 25.3° | 50.7° |
H7 | C10 | C11 | H9 | 144.1° | 170.4° |
H13 | C18 | C19 | H14 | 0.7° | 0.0° |
H15 | C22 | C23 | H16 | 0.3° | 0.1° |