QY5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C20 | sing | 1.53Å | 1.52Å | |
O21 | C22 | doub | 1.21Å | 1.22Å | |
C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
C10 | N11 | sing | 1.32Å | 1.33Å | Aromatic |
C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
O3 | C4 | doub | 1.21Å | 1.23Å | |
C22 | C20 | sing | 1.51Å | 1.53Å | |
C22 | N23 | sing | 1.35Å | 1.36Å | |
BR2 | C25 | sing | 1.89Å | 1.92Å | |
N11 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
C1 | N23 | sing | 1.46Å | 1.46Å | |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C4 | C2 | sing | 1.51Å | 1.49Å | |
C4 | N5 | sing | 1.35Å | 1.35Å | |
N23 | C26 | sing | 1.40Å | 1.43Å | |
C8 | N5 | sing | 1.40Å | 1.40Å | |
C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
C34 | C35 | sing | 1.51Å | 1.49Å | |
C12 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
C12 | N15 | sing | 1.40Å | 1.42Å | |
C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
C25 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | BR1 | sing | 1.89Å | 1.92Å | |
C35 | N36 | doub | 1.30Å | 1.32Å | Aromatic |
C35 | N33 | sing | 1.36Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.51Å | 1.48Å | |
N36 | C31 | sing | 1.34Å | 1.38Å | Aromatic |
N15 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
N15 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
C17 | N18 | doub | 1.31Å | 1.32Å | Aromatic |
C30 | N33 | sing | 1.40Å | 1.43Å | |
C30 | N29 | doub | 1.32Å | 1.34Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
N33 | C32 | sing | 1.37Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.35Å | 1.35Å | Aromatic |
C31 | C32 | doub | 1.35Å | 1.35Å | Aromatic |
N18 | C13 | sing | 1.34Å | 1.38Å | Aromatic |
C28 | N29 | sing | 1.32Å | 1.34Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C27 | H17 | sing | 1.08Å | 1.08Å | |
C31 | H18 | sing | 1.08Å | 1.08Å | |
C32 | H19 | sing | 1.08Å | 1.08Å | |
C34 | H20 | sing | 1.09Å | 1.10Å | |
C34 | H21 | sing | 1.09Å | 1.10Å | |
C34 | H22 | sing | 1.09Å | 1.10Å | |
N5 | H23 | sing | 0.97Å | 1.00Å | |
C28 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C20 | C22 | 114.8° | 109.5° |
C20 | C19 | H12 | 109.5° | 109.5° |
C20 | C19 | H13 | 109.4° | 109.5° |
C20 | C19 | H14 | 109.5° | 109.5° |
C19 | C20 | H15 | 108.2° | 109.5° |
C19 | C20 | H16 | 108.1° | 109.5° |
O21 | C22 | C20 | 120.6° | 120.0° |
O21 | C22 | N23 | 121.6° | 120.0° |
C9 | C10 | N11 | 123.3° | 120.9° |
C10 | C9 | C8 | 119.6° | 119.2° |
C10 | C9 | H5 | 120.2° | 120.4° |
C9 | C10 | H6 | 118.3° | 119.6° |
C10 | N11 | C12 | 117.3° | 121.8° |
N11 | C10 | H6 | 118.4° | 119.5° |
C9 | C8 | N5 | 119.6° | 120.8° |
C9 | C8 | C7 | 119.2° | 118.4° |
C8 | C9 | H5 | 120.2° | 120.3° |
O3 | C4 | C2 | 121.6° | 120.0° |
O3 | C4 | N5 | 125.0° | 120.0° |
C20 | C22 | N23 | 117.8° | 120.0° |
C22 | C20 | H15 | 108.1° | 109.5° |
C22 | C20 | H16 | 108.1° | 109.4° |
C22 | N23 | C1 | 120.0° | 120.0° |
C22 | N23 | C26 | 124.0° | 120.0° |
BR2 | C25 | C26 | 121.6° | 120.5° |
BR2 | C25 | C30 | 123.7° | 120.5° |
N11 | C12 | C7 | 124.9° | 120.7° |
N11 | C12 | N15 | 114.3° | 119.7° |
N23 | C1 | C2 | 111.2° | 109.5° |
C1 | N23 | C26 | 116.0° | 120.0° |
N23 | C1 | H1 | 109.1° | 109.5° |
N23 | C1 | H2 | 109.0° | 109.4° |
C1 | C2 | C4 | 113.0° | 109.5° |
C2 | C1 | H1 | 109.0° | 109.5° |
C2 | C1 | H2 | 109.1° | 109.5° |
C1 | C2 | H3 | 108.6° | 109.5° |
C1 | C2 | H4 | 108.6° | 109.5° |
C2 | C4 | N5 | 113.4° | 120.0° |
C4 | C2 | H3 | 108.6° | 109.5° |
C4 | C2 | H4 | 108.6° | 109.4° |
C4 | N5 | C8 | 126.4° | 120.0° |
C4 | N5 | H23 | 116.8° | 120.0° |
N23 | C26 | C25 | 119.2° | 120.8° |
N23 | C26 | C27 | 119.4° | 120.9° |
N5 | C8 | C7 | 121.3° | 120.8° |
C8 | N5 | H23 | 116.8° | 120.0° |
C8 | C7 | C12 | 115.8° | 119.0° |
C8 | C7 | BR1 | 124.4° | 120.5° |
C34 | C35 | N36 | 124.9° | 125.7° |
C34 | C35 | N33 | 123.9° | 125.7° |
C35 | C34 | H20 | 109.5° | 109.5° |
C35 | C34 | H21 | 109.5° | 109.5° |
C35 | C34 | H22 | 109.4° | 109.5° |
C7 | C12 | N15 | 120.7° | 119.6° |
C12 | C7 | BR1 | 119.7° | 120.5° |
C12 | N15 | C17 | 128.4° | 126.5° |
C12 | N15 | C14 | 124.7° | 126.5° |
C26 | C25 | C30 | 114.7° | 118.9° |
C25 | C26 | C27 | 121.3° | 118.4° |
C25 | C30 | N33 | 119.6° | 119.6° |
C25 | C30 | N29 | 124.9° | 120.7° |
C26 | C27 | C28 | 118.1° | 119.2° |
C26 | C27 | H17 | 121.0° | 120.4° |
N36 | C35 | N33 | 111.1° | 108.6° |
C35 | N36 | C31 | 105.4° | 109.3° |
C35 | N33 | C30 | 129.8° | 126.5° |
C35 | N33 | C32 | 106.5° | 107.0° |
C16 | C17 | N15 | 123.7° | 125.7° |
C16 | C17 | N18 | 125.0° | 125.7° |
C17 | C16 | H9 | 109.5° | 109.4° |
C17 | C16 | H10 | 109.5° | 109.5° |
C17 | C16 | H11 | 109.5° | 109.5° |
N36 | C31 | C32 | 111.0° | 108.2° |
N36 | C31 | H18 | 124.5° | 125.9° |
C17 | N15 | C14 | 106.5° | 107.0° |
N15 | C17 | N18 | 111.0° | 108.5° |
N15 | C14 | C13 | 105.9° | 106.8° |
N15 | C14 | H8 | 127.1° | 126.6° |
C17 | N18 | C13 | 105.5° | 109.4° |
N33 | C30 | N29 | 115.5° | 119.6° |
C30 | N33 | C32 | 123.6° | 126.5° |
C30 | N29 | C28 | 117.1° | 121.8° |
C27 | C28 | N29 | 123.8° | 120.9° |
C28 | C27 | H17 | 121.0° | 120.4° |
C27 | C28 | H24 | 118.1° | 119.5° |
N33 | C32 | C31 | 105.9° | 106.8° |
N33 | C32 | H19 | 127.1° | 126.6° |
C14 | C13 | N18 | 111.1° | 108.2° |
C14 | C13 | H7 | 124.5° | 125.9° |
C13 | C14 | H8 | 127.1° | 126.6° |
C32 | C31 | H18 | 124.5° | 125.9° |
C31 | C32 | H19 | 127.1° | 126.6° |
N18 | C13 | H7 | 124.5° | 125.9° |
N29 | C28 | H24 | 118.1° | 119.6° |
H1 | C1 | H2 | 109.5° | 109.5° |
H3 | C2 | H4 | 109.4° | 109.5° |
H9 | C16 | H10 | 109.5° | 109.5° |
H9 | C16 | H11 | 109.5° | 109.5° |
H10 | C16 | H11 | 109.5° | 109.5° |
H12 | C19 | H13 | 109.5° | 109.5° |
H12 | C19 | H14 | 109.5° | 109.4° |
H13 | C19 | H14 | 109.5° | 109.5° |
H15 | C20 | H16 | 109.5° | 109.5° |
H20 | C34 | H21 | 109.5° | 109.5° |
H20 | C34 | H22 | 109.5° | 109.4° |
H21 | C34 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C20 | C22 | O21 | 24.5° | 0.1° |
C19 | C20 | C22 | H15 | 120.8° | 120.0° |
C19 | C20 | C22 | H16 | 120.8° | 120.0° |
C19 | C20 | C22 | N23 | 156.9° | 180.0° |
C20 | C19 | H12 | H13 | 120.0° | 120.0° |
C20 | C19 | H12 | H14 | 120.0° | 120.0° |
C20 | C19 | H13 | H14 | 120.0° | 120.0° |
C19 | C20 | H15 | H16 | 117.6° | 120.0° |
O21 | C22 | C20 | N23 | 178.6° | 179.9° |
O21 | C22 | N23 | C1 | 1.8° | 0.0° |
O21 | C22 | N23 | C26 | 177.9° | 180.0° |
O21 | C22 | C20 | H15 | 145.3° | 119.9° |
O21 | C22 | C20 | H16 | 96.3° | 120.0° |
C9 | C10 | N11 | H6 | 180.0° | 179.9° |
C10 | C9 | C8 | H5 | 180.0° | 180.0° |
C9 | C10 | N11 | C12 | 0.0° | 0.2° |
C10 | C9 | C8 | N5 | 178.3° | 180.0° |
C10 | C9 | C8 | C7 | 0.2° | 0.0° |
N11 | C10 | C9 | C8 | 0.2° | 0.0° |
C10 | N11 | C12 | C7 | 0.6° | 0.5° |
C10 | N11 | C12 | N15 | 176.7° | 179.7° |
N11 | C10 | C9 | H5 | 179.8° | 180.0° |
C9 | C8 | N5 | C4 | 36.3° | 24.4° |
C9 | C8 | N5 | C7 | 178.1° | 180.0° |
C9 | C8 | C7 | C12 | 0.7° | 0.2° |
C9 | C8 | C7 | BR1 | 174.6° | 179.9° |
C8 | C9 | C10 | H6 | 179.8° | 180.0° |
C9 | C8 | N5 | H23 | 143.7° | 155.5° |
O3 | C4 | C2 | C1 | 18.4° | 0.0° |
O3 | C4 | C2 | N5 | 179.3° | 180.0° |
O3 | C4 | N5 | C8 | 10.6° | 4.4° |
O3 | C4 | C2 | H3 | 138.9° | 120.0° |
O3 | C4 | C2 | H4 | 102.2° | 120.0° |
O3 | C4 | N5 | H23 | 169.3° | 175.6° |
C20 | C22 | N23 | C1 | 179.6° | 179.9° |
C20 | C22 | N23 | C26 | 0.7° | 0.1° |
C22 | C20 | C19 | H12 | 180.0° | 60.0° |
C22 | C20 | C19 | H13 | 60.0° | 60.0° |
C22 | C20 | C19 | H14 | 60.0° | 180.0° |
C22 | C20 | H15 | H16 | 117.5° | 120.0° |
C22 | N23 | C1 | C26 | 179.7° | 180.0° |
C22 | N23 | C1 | C2 | 78.5° | 90.0° |
C22 | N23 | C26 | C25 | 97.3° | 90.0° |
C22 | N23 | C26 | C27 | 84.2° | 90.0° |
C22 | N23 | C1 | H1 | 41.7° | 30.0° |
C22 | N23 | C1 | H2 | 161.2° | 150.0° |
N23 | C22 | C20 | H15 | 36.1° | 60.0° |
N23 | C22 | C20 | H16 | 82.3° | 60.1° |
BR2 | C25 | C26 | N23 | 1.3° | 0.0° |
BR2 | C25 | C26 | C30 | 179.3° | 179.5° |
BR2 | C25 | C26 | C27 | 177.2° | 180.0° |
BR2 | C25 | C30 | N33 | 2.4° | 0.3° |
BR2 | C25 | C30 | N29 | 177.9° | 179.8° |
N11 | C12 | C7 | C8 | 1.0° | 0.5° |
N11 | C12 | C7 | N15 | 177.1° | 179.8° |
N11 | C12 | C7 | BR1 | 174.6° | 179.8° |
N11 | C12 | N15 | C17 | 70.0° | 49.4° |
N11 | C12 | N15 | C14 | 102.3° | 130.6° |
C12 | N11 | C10 | H6 | 180.0° | 179.7° |
N23 | C1 | C2 | H1 | 120.3° | 120.0° |
N23 | C1 | C2 | H2 | 120.3° | 120.0° |
N23 | C1 | C2 | C4 | 168.1° | 180.0° |
C1 | N23 | C26 | C25 | 83.0° | 90.0° |
C1 | N23 | C26 | C27 | 95.5° | 90.0° |
N23 | C1 | H1 | H2 | 119.2° | 120.0° |
N23 | C1 | C2 | H3 | 71.4° | 60.0° |
N23 | C1 | C2 | H4 | 47.5° | 60.1° |
C1 | C2 | C4 | H3 | 120.5° | 120.0° |
C1 | C2 | C4 | H4 | 120.5° | 119.9° |
C1 | C2 | C4 | N5 | 162.3° | 180.0° |
C2 | C1 | N23 | C26 | 101.2° | 90.0° |
C2 | C1 | H1 | H2 | 119.2° | 120.0° |
C1 | C2 | H3 | H4 | 118.4° | 120.0° |
C2 | C4 | N5 | C8 | 168.6° | 175.6° |
C4 | C2 | C1 | H1 | 47.8° | 60.0° |
C4 | C2 | C1 | H2 | 71.7° | 60.0° |
C4 | C2 | H3 | H4 | 118.4° | 120.0° |
C2 | C4 | N5 | H23 | 11.4° | 4.4° |
C4 | N5 | C8 | H23 | 180.0° | 179.9° |
C4 | N5 | C8 | C7 | 141.8° | 155.6° |
N5 | C4 | C2 | H3 | 41.8° | 60.0° |
N5 | C4 | C2 | H4 | 77.1° | 60.0° |
N23 | C26 | C25 | C27 | 178.5° | 180.0° |
N23 | C26 | C25 | C30 | 179.4° | 179.5° |
N23 | C26 | C27 | C28 | 179.2° | 180.0° |
C26 | N23 | C1 | H1 | 138.5° | 150.0° |
C26 | N23 | C1 | H2 | 19.0° | 30.1° |
N23 | C26 | C27 | H17 | 0.9° | 0.3° |
N5 | C8 | C7 | C12 | 178.8° | 179.8° |
N5 | C8 | C7 | BR1 | 3.4° | 0.1° |
N5 | C8 | C9 | H5 | 1.7° | 0.0° |
C8 | C7 | C12 | BR1 | 175.6° | 179.7° |
C8 | C7 | C12 | N15 | 176.1° | 179.7° |
C7 | C8 | C9 | H5 | 179.8° | 180.0° |
C7 | C8 | N5 | H23 | 38.2° | 24.5° |
C34 | C35 | N36 | N33 | 176.0° | 179.6° |
C34 | C35 | N36 | C31 | 174.7° | 180.0° |
C34 | C35 | N33 | C30 | 7.5° | 0.2° |
C34 | C35 | N33 | C32 | 174.5° | 179.9° |
C35 | C34 | H20 | H21 | 120.0° | 120.1° |
C35 | C34 | H20 | H22 | 120.0° | 119.9° |
C35 | C34 | H21 | H22 | 120.0° | 120.0° |
C7 | C12 | N15 | C17 | 107.4° | 130.4° |
C7 | C12 | N15 | C14 | 80.3° | 49.6° |
N15 | C12 | C7 | BR1 | 8.2° | 0.0° |
C12 | N15 | C17 | C16 | 14.2° | 0.0° |
C12 | N15 | C17 | C14 | 173.4° | 180.0° |
C12 | N15 | C17 | N18 | 171.3° | 180.0° |
C12 | N15 | C14 | C13 | 172.5° | 179.8° |
C12 | N15 | C14 | H8 | 7.5° | 0.2° |
C26 | C25 | C30 | N33 | 178.3° | 179.7° |
C26 | C25 | C30 | N29 | 1.4° | 0.8° |
C25 | C26 | C27 | C28 | 0.7° | 0.0° |
C25 | C26 | C27 | H17 | 179.3° | 179.7° |
C30 | C25 | C26 | C27 | 2.1° | 0.5° |
C25 | C30 | N33 | C35 | 66.9° | 130.6° |
C25 | C30 | N33 | N29 | 179.8° | 179.5° |
C25 | C30 | N33 | C32 | 110.8° | 49.5° |
C25 | C30 | N29 | C28 | 0.7° | 0.5° |
C26 | C27 | C28 | H17 | 180.0° | 179.7° |
C26 | C27 | C28 | N29 | 1.7° | 0.3° |
C26 | C27 | C28 | H24 | 178.3° | 179.7° |
N36 | C35 | N33 | C30 | 176.5° | 179.8° |
N36 | C35 | N33 | C32 | 1.6° | 0.3° |
C35 | N36 | C31 | C32 | 0.6° | 0.4° |
C35 | N36 | C31 | H18 | 179.4° | 179.9° |
N36 | C35 | C34 | H20 | 0.0° | 89.9° |
N36 | C35 | C34 | H21 | 120.0° | 150.0° |
N36 | C35 | C34 | H22 | 120.0° | 30.0° |
N33 | C35 | N36 | C31 | 1.3° | 0.4° |
C35 | N33 | C30 | C32 | 177.7° | 179.9° |
C35 | N33 | C30 | N29 | 112.9° | 49.9° |
C35 | N33 | C32 | C31 | 1.1° | 0.0° |
C35 | N33 | C32 | H19 | 178.9° | 180.0° |
N33 | C35 | C34 | H20 | 175.5° | 90.5° |
N33 | C35 | C34 | H21 | 64.5° | 29.6° |
N33 | C35 | C34 | H22 | 55.5° | 149.6° |
C16 | C17 | N15 | N18 | 174.5° | 180.0° |
C16 | C17 | N15 | C14 | 172.4° | 180.0° |
C16 | C17 | N18 | C13 | 172.3° | 179.8° |
C17 | C16 | H9 | H10 | 120.0° | 120.0° |
C17 | C16 | H9 | H11 | 120.0° | 120.0° |
C17 | C16 | H10 | H11 | 120.0° | 120.0° |
N36 | C31 | C32 | N33 | 0.3° | 0.2° |
N36 | C31 | C32 | H18 | 180.0° | 179.7° |
N36 | C31 | C32 | H19 | 179.7° | 179.8° |
C17 | N15 | C14 | C13 | 1.2° | 0.2° |
N15 | C17 | N18 | C13 | 2.0° | 0.2° |
C17 | N15 | C14 | H8 | 178.8° | 179.8° |
N15 | C17 | C16 | H9 | 173.7° | 90.0° |
N15 | C17 | C16 | H10 | 53.7° | 150.0° |
N15 | C17 | C16 | H11 | 66.3° | 30.0° |
C14 | N15 | C17 | N18 | 2.1° | 0.0° |
N15 | C14 | C13 | H8 | 180.0° | 180.0° |
N15 | C14 | C13 | N18 | 0.0° | 0.3° |
N15 | C14 | C13 | H7 | 179.9° | 179.9° |
C17 | N18 | C13 | C14 | 1.3° | 0.3° |
C17 | N18 | C13 | H7 | 178.7° | 179.9° |
N18 | C17 | C16 | H9 | 0.0° | 90.0° |
N18 | C17 | C16 | H10 | 120.0° | 30.0° |
N18 | C17 | C16 | H11 | 120.0° | 150.0° |
C30 | N33 | C32 | C31 | 177.1° | 180.0° |
N33 | C30 | N29 | C28 | 179.5° | 180.0° |
C30 | N33 | C32 | H19 | 2.9° | 0.1° |
C30 | N29 | C28 | C27 | 2.4° | 0.0° |
N29 | C30 | N33 | C32 | 69.4° | 130.0° |
C30 | N29 | C28 | H24 | 177.6° | 179.9° |
C27 | C28 | N29 | H24 | 180.0° | 180.0° |
N33 | C32 | C31 | H19 | 180.0° | 180.0° |
N33 | C32 | C31 | H18 | 179.7° | 179.9° |
C14 | C13 | N18 | H7 | 180.0° | 179.7° |
N18 | C13 | C14 | H8 | 180.0° | 179.7° |
N29 | C28 | C27 | H17 | 178.3° | 180.0° |
H1 | C1 | C2 | H3 | 168.4° | 60.0° |
H1 | C1 | C2 | H4 | 72.7° | 180.0° |
H2 | C1 | C2 | H3 | 48.9° | 180.0° |
H2 | C1 | C2 | H4 | 167.8° | 60.0° |
H5 | C9 | C10 | H6 | 0.2° | 0.1° |
H7 | C13 | C14 | H8 | 0.1° | 0.1° |
H9 | C16 | H10 | H11 | 120.0° | 120.0° |
H12 | C19 | H13 | H14 | 120.0° | 120.0° |
H12 | C19 | C20 | H15 | 59.2° | 60.0° |
H12 | C19 | C20 | H16 | 59.2° | 180.0° |
H13 | C19 | C20 | H15 | 60.8° | 180.0° |
H13 | C19 | C20 | H16 | 179.2° | 60.0° |
H14 | C19 | C20 | H15 | 179.3° | 60.0° |
H14 | C19 | C20 | H16 | 60.8° | 60.0° |
H17 | C27 | C28 | H24 | 1.8° | 0.0° |
H18 | C31 | C32 | H19 | 0.3° | 0.0° |
H20 | C34 | H21 | H22 | 120.0° | 119.9° |