Y5Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C9 | C8 | sing | 1.51Å | 1.51Å | |
N7 | C8 | doub | 1.32Å | 1.32Å | Aromatic |
N7 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
C8 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
N10 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
C25 | C23 | sing | 1.53Å | 1.53Å | |
C25 | C24 | sing | 1.53Å | 1.53Å | |
C2 | N3 | sing | 1.47Å | 1.46Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C5 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.48Å | 1.48Å | |
C23 | C24 | sing | 1.53Å | 1.53Å | |
C23 | C21 | sing | 1.51Å | 1.51Å | |
N3 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
N3 | C30 | sing | 1.37Å | 1.37Å | Aromatic |
C4 | N12 | doub | 1.31Å | 1.31Å | Aromatic |
O22 | C21 | doub | 1.21Å | 1.22Å | |
C30 | N29 | doub | 1.33Å | 1.33Å | Aromatic |
C30 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
N12 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
C21 | N20 | sing | 1.35Å | 1.35Å | |
N29 | C28 | sing | 1.32Å | 1.32Å | Aromatic |
C13 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
C28 | N27 | doub | 1.32Å | 1.32Å | Aromatic |
N20 | C26 | sing | 1.47Å | 1.48Å | |
N20 | C19 | sing | 1.47Å | 1.48Å | |
C14 | N27 | sing | 1.33Å | 1.33Å | Aromatic |
C14 | N15 | sing | 1.38Å | 1.38Å | |
C26 | C16 | sing | 1.55Å | 1.54Å | |
N15 | C16 | sing | 1.46Å | 1.47Å | |
C19 | C18 | sing | 1.54Å | 1.55Å | |
C16 | C18 | sing | 1.55Å | 1.55Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
C24 | H14 | sing | 1.09Å | 1.10Å | |
C24 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C9 | H17 | sing | 1.09Å | 1.10Å | |
C9 | H18 | sing | 1.09Å | 1.10Å | |
N15 | H19 | sing | 0.97Å | 1.00Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C26 | H22 | sing | 1.09Å | 1.10Å | |
C26 | H23 | sing | 1.09Å | 1.10Å | |
C28 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C8 | N7 | 118.4° | 118.9° |
C9 | C8 | N10 | 119.9° | 119.0° |
C8 | C9 | H16 | 109.5° | 109.4° |
C8 | C9 | H17 | 109.5° | 109.5° |
C8 | C9 | H18 | 109.5° | 109.5° |
C8 | N7 | C6 | 121.0° | 120.9° |
N7 | C8 | N10 | 121.6° | 122.1° |
N7 | C6 | C5 | 119.9° | 119.0° |
N7 | C6 | H6 | 120.1° | 120.5° |
C8 | N10 | C11 | 120.9° | 121.0° |
C6 | C5 | C11 | 117.2° | 118.1° |
C6 | C5 | C4 | 118.3° | 121.0° |
C5 | C6 | H6 | 120.1° | 120.5° |
N10 | C11 | C5 | 119.4° | 118.9° |
N10 | C11 | H7 | 120.3° | 120.6° |
C23 | C25 | C24 | 60.0° | 60.0° |
C25 | C23 | C24 | 60.2° | 60.0° |
C25 | C23 | C21 | 116.6° | 117.5° |
C25 | C23 | H13 | 115.9° | 117.5° |
C23 | C25 | H20 | 120.0° | 117.5° |
C23 | C25 | H21 | 120.0° | 117.5° |
C25 | C24 | C23 | 59.9° | 60.0° |
C25 | C24 | H14 | 120.0° | 117.5° |
C25 | C24 | H15 | 120.0° | 117.5° |
C24 | C25 | H20 | 120.0° | 117.5° |
C24 | C25 | H21 | 120.0° | 117.5° |
N3 | C2 | C1 | 110.9° | 109.5° |
C2 | N3 | C4 | 129.3° | 126.4° |
C2 | N3 | C30 | 123.1° | 126.3° |
N3 | C2 | H4 | 109.1° | 109.5° |
N3 | C2 | H5 | 109.1° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.4° |
C2 | C1 | H3 | 109.5° | 109.4° |
C1 | C2 | H4 | 109.1° | 109.5° |
C1 | C2 | H5 | 109.1° | 109.5° |
C11 | C5 | C4 | 124.5° | 120.9° |
C5 | C11 | H7 | 120.3° | 120.6° |
C5 | C4 | N3 | 128.8° | 125.1° |
C5 | C4 | N12 | 122.6° | 125.2° |
C24 | C23 | C21 | 120.2° | 117.5° |
C24 | C23 | H13 | 115.9° | 117.5° |
C23 | C24 | H14 | 120.0° | 117.5° |
C23 | C24 | H15 | 120.0° | 117.5° |
C23 | C21 | O22 | 119.4° | 119.9° |
C23 | C21 | N20 | 120.9° | 120.0° |
C21 | C23 | H13 | 116.3° | 115.5° |
C4 | N3 | C30 | 107.6° | 107.3° |
N3 | C4 | N12 | 108.6° | 109.7° |
N3 | C30 | N29 | 134.5° | 134.7° |
N3 | C30 | C13 | 106.6° | 106.2° |
C4 | N12 | C13 | 110.4° | 109.4° |
O22 | C21 | N20 | 119.6° | 120.0° |
N29 | C30 | C13 | 118.9° | 119.1° |
C30 | N29 | C28 | 120.9° | 120.6° |
C30 | C13 | N12 | 106.7° | 107.4° |
C30 | C13 | C14 | 118.2° | 118.1° |
N12 | C13 | C14 | 135.1° | 134.5° |
C21 | N20 | C26 | 126.6° | 125.6° |
C21 | N20 | C19 | 123.9° | 125.6° |
N29 | C28 | N27 | 122.4° | 122.5° |
N29 | C28 | H24 | 118.8° | 118.7° |
C13 | C14 | N27 | 118.6° | 118.4° |
C13 | C14 | N15 | 120.1° | 120.7° |
C28 | N27 | C14 | 121.0° | 121.3° |
N27 | C28 | H24 | 118.8° | 118.8° |
C26 | N20 | C19 | 109.5° | 108.7° |
N20 | C26 | C16 | 105.2° | 104.8° |
N20 | C26 | H22 | 110.5° | 110.4° |
N20 | C26 | H23 | 110.5° | 110.4° |
N20 | C19 | C18 | 105.9° | 107.2° |
N20 | C19 | H11 | 110.3° | 109.9° |
N20 | C19 | H12 | 110.4° | 110.0° |
N27 | C14 | N15 | 121.3° | 120.8° |
C14 | N15 | C16 | 121.8° | 120.0° |
C14 | N15 | H19 | 106.3° | 120.1° |
C26 | C16 | N15 | 110.9° | 111.1° |
C26 | C16 | C18 | 102.5° | 101.6° |
C26 | C16 | H8 | 111.0° | 111.0° |
C16 | C26 | H22 | 110.5° | 110.3° |
C16 | C26 | H23 | 110.5° | 110.3° |
N15 | C16 | C18 | 109.3° | 111.0° |
N15 | C16 | H8 | 112.0° | 110.9° |
C16 | N15 | H19 | 106.3° | 120.0° |
C19 | C18 | C16 | 102.2° | 103.0° |
C19 | C18 | H9 | 111.3° | 110.7° |
C19 | C18 | H10 | 111.2° | 110.9° |
C18 | C19 | H11 | 110.4° | 109.9° |
C18 | C19 | H12 | 110.4° | 109.9° |
C18 | C16 | H8 | 110.8° | 111.0° |
C16 | C18 | H9 | 111.2° | 110.7° |
C16 | C18 | H10 | 111.3° | 110.7° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H4 | C2 | H5 | 109.5° | 109.5° |
H9 | C18 | H10 | 109.5° | 110.6° |
H11 | C19 | H12 | 109.4° | 109.9° |
H14 | C24 | H15 | 109.5° | 115.5° |
H16 | C9 | H17 | 109.5° | 109.5° |
H16 | C9 | H18 | 109.5° | 109.5° |
H17 | C9 | H18 | 109.5° | 109.5° |
H20 | C25 | H21 | 109.5° | 115.6° |
H22 | C26 | H23 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C8 | N7 | N10 | 179.9° | 179.5° |
C9 | C8 | N7 | C6 | 179.9° | 179.7° |
C9 | C8 | N10 | C11 | 179.8° | 180.0° |
C8 | C9 | H16 | H17 | 120.0° | 120.0° |
C8 | C9 | H16 | H18 | 120.0° | 120.0° |
C8 | C9 | H17 | H18 | 120.0° | 120.0° |
C8 | N7 | C6 | C5 | 0.3° | 0.0° |
N7 | C8 | N10 | C11 | 0.2° | 0.5° |
C8 | N7 | C6 | H6 | 179.7° | 179.9° |
N7 | C8 | C9 | H16 | 0.0° | 89.5° |
N7 | C8 | C9 | H17 | 120.0° | 30.5° |
N7 | C8 | C9 | H18 | 120.0° | 150.5° |
C6 | N7 | C8 | N10 | 0.2° | 0.2° |
N7 | C6 | C5 | H6 | 180.0° | 180.0° |
N7 | C6 | C5 | C11 | 0.5° | 0.0° |
N7 | C6 | C5 | C4 | 179.4° | 179.7° |
C8 | N10 | C11 | C5 | 0.4° | 0.5° |
C8 | N10 | C11 | H7 | 179.6° | 179.5° |
N10 | C8 | C9 | H16 | 179.9° | 90.0° |
N10 | C8 | C9 | H17 | 60.1° | 150.0° |
N10 | C8 | C9 | H18 | 59.9° | 30.0° |
C6 | C5 | C11 | N10 | 0.5° | 0.3° |
C6 | C5 | C11 | C4 | 178.9° | 179.7° |
C6 | C5 | C4 | N3 | 143.6° | 159.9° |
C6 | C5 | C4 | N12 | 37.0° | 20.5° |
C6 | C5 | C11 | H7 | 179.5° | 179.7° |
N10 | C11 | C5 | H7 | 180.0° | 180.0° |
N10 | C11 | C5 | C4 | 179.4° | 180.0° |
C23 | C25 | C24 | H20 | 109.4° | 107.5° |
C23 | C25 | C24 | H21 | 109.5° | 107.5° |
C25 | C23 | C24 | C21 | 105.3° | 107.6° |
C25 | C23 | C24 | H13 | 106.4° | 107.5° |
C25 | C23 | C21 | H13 | 142.4° | 145.8° |
C25 | C23 | C21 | O22 | 45.1° | 68.6° |
C25 | C23 | C21 | N20 | 136.2° | 111.3° |
C23 | C25 | C24 | H14 | 109.4° | 107.5° |
C23 | C25 | C24 | H15 | 109.4° | 107.5° |
C23 | C25 | H20 | H21 | 144.7° | 145.7° |
C25 | C24 | H14 | H15 | 144.9° | 145.7° |
C24 | C25 | H20 | H21 | 144.8° | 145.7° |
N3 | C2 | C1 | H4 | 120.2° | 120.0° |
N3 | C2 | C1 | H5 | 120.2° | 120.0° |
C2 | N3 | C4 | C5 | 1.2° | 0.3° |
C2 | N3 | C4 | C30 | 178.7° | 179.9° |
C2 | N3 | C4 | N12 | 179.4° | 180.0° |
C2 | N3 | C30 | N29 | 0.9° | 0.3° |
C2 | N3 | C30 | C13 | 179.3° | 179.7° |
N3 | C2 | C1 | H1 | 180.0° | 60.0° |
N3 | C2 | C1 | H2 | 60.0° | 180.0° |
N3 | C2 | C1 | H3 | 60.0° | 60.0° |
N3 | C2 | H4 | H5 | 119.4° | 120.0° |
C1 | C2 | N3 | C4 | 104.3° | 94.7° |
C1 | C2 | N3 | C30 | 77.2° | 85.3° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 119.9° |
C1 | C2 | H4 | H5 | 119.3° | 120.0° |
C11 | C5 | C4 | N3 | 37.5° | 20.4° |
C11 | C5 | C4 | N12 | 141.9° | 159.2° |
C11 | C5 | C6 | H6 | 179.5° | 180.0° |
C5 | C4 | N3 | N12 | 179.5° | 179.7° |
C5 | C4 | N3 | C30 | 179.9° | 179.7° |
C5 | C4 | N12 | C13 | 179.9° | 180.0° |
C4 | C5 | C6 | H6 | 0.6° | 0.3° |
C4 | C5 | C11 | H7 | 0.6° | 0.0° |
C24 | C23 | C21 | H13 | 148.2° | 145.6° |
C24 | C23 | C21 | O22 | 114.5° | 0.1° |
C24 | C23 | C21 | N20 | 66.8° | 180.0° |
C23 | C24 | H14 | H15 | 144.8° | 145.7° |
C23 | C21 | O22 | N20 | 178.7° | 179.9° |
C23 | C21 | N20 | C26 | 0.7° | 180.0° |
C23 | C21 | N20 | C19 | 179.4° | 0.1° |
C21 | C23 | C24 | H14 | 4.1° | 145.0° |
C21 | C23 | C24 | H15 | 145.2° | 0.0° |
C21 | C23 | C25 | H20 | 1.7° | 0.0° |
C21 | C23 | C25 | H21 | 139.3° | 145.0° |
C4 | N3 | C30 | N29 | 179.7° | 179.7° |
C4 | N3 | C30 | C13 | 0.4° | 0.2° |
N3 | C4 | N12 | C13 | 0.6° | 0.3° |
C4 | N3 | C2 | H4 | 135.5° | 25.3° |
C4 | N3 | C2 | H5 | 15.9° | 145.3° |
C30 | N3 | C4 | N12 | 0.6° | 0.1° |
N3 | C30 | N29 | C13 | 179.9° | 179.9° |
N3 | C30 | C13 | N12 | 0.1° | 0.4° |
N3 | C30 | N29 | C28 | 179.8° | 180.0° |
N3 | C30 | C13 | C14 | 179.9° | 180.0° |
C30 | N3 | C2 | H4 | 43.1° | 154.7° |
C30 | N3 | C2 | H5 | 162.7° | 34.7° |
C4 | N12 | C13 | C30 | 0.3° | 0.4° |
C4 | N12 | C13 | C14 | 179.6° | 180.0° |
O22 | C21 | N20 | C26 | 179.4° | 0.1° |
O22 | C21 | N20 | C19 | 0.7° | 180.0° |
O22 | C21 | C23 | H13 | 97.3° | 145.7° |
N29 | C30 | C13 | N12 | 180.0° | 179.6° |
N29 | C30 | C13 | C14 | 0.0° | 0.0° |
C30 | N29 | C28 | N27 | 0.1° | 0.0° |
C30 | N29 | C28 | H24 | 179.9° | 179.9° |
C30 | C13 | N12 | C14 | 179.9° | 179.5° |
C13 | C30 | N29 | C28 | 0.3° | 0.0° |
C30 | C13 | C14 | N27 | 0.7° | 0.0° |
C30 | C13 | C14 | N15 | 179.6° | 180.0° |
N12 | C13 | C14 | N27 | 179.2° | 179.5° |
N12 | C13 | C14 | N15 | 0.3° | 0.5° |
C21 | N20 | C26 | C19 | 179.9° | 179.9° |
C21 | N20 | C26 | C16 | 164.1° | 156.0° |
C21 | N20 | C19 | C18 | 171.7° | 179.0° |
C21 | N20 | C19 | H11 | 68.9° | 59.6° |
C21 | N20 | C19 | H12 | 52.2° | 61.5° |
N20 | C21 | C23 | H13 | 81.4° | 34.4° |
C21 | N20 | C26 | H22 | 76.6° | 85.2° |
C21 | N20 | C26 | H23 | 44.8° | 37.2° |
N29 | C28 | N27 | H24 | 180.0° | 180.0° |
N29 | C28 | N27 | C14 | 0.9° | 0.0° |
C13 | C14 | N27 | C28 | 1.2° | 0.0° |
C13 | C14 | N27 | N15 | 178.9° | 180.0° |
C13 | C14 | N15 | C16 | 175.5° | 180.0° |
C13 | C14 | N15 | H19 | 53.8° | 0.0° |
C28 | N27 | C14 | N15 | 179.9° | 180.0° |
N20 | C26 | C16 | H22 | 119.3° | 118.9° |
N20 | C26 | C16 | H23 | 119.3° | 118.9° |
N20 | C26 | C16 | N15 | 83.1° | 155.1° |
C26 | N20 | C19 | C18 | 8.3° | 1.1° |
N20 | C26 | C16 | C18 | 33.5° | 37.0° |
N20 | C26 | C16 | H8 | 151.8° | 81.0° |
C26 | N20 | C19 | H11 | 111.2° | 120.5° |
C26 | N20 | C19 | H12 | 127.7° | 118.4° |
N20 | C26 | H22 | H23 | 122.0° | 122.4° |
C19 | N20 | C26 | C16 | 15.9° | 24.2° |
N20 | C19 | C18 | H11 | 119.4° | 119.4° |
N20 | C19 | C18 | H12 | 119.5° | 119.5° |
N20 | C19 | C18 | C16 | 28.7° | 22.2° |
N20 | C19 | C18 | H9 | 147.5° | 140.6° |
N20 | C19 | C18 | H10 | 90.1° | 96.2° |
N20 | C19 | H11 | H12 | 121.6° | 121.2° |
C19 | N20 | C26 | H22 | 103.4° | 94.7° |
C19 | N20 | C26 | H23 | 135.3° | 143.0° |
N27 | C14 | N15 | C16 | 5.7° | 0.0° |
N27 | C14 | N15 | H19 | 127.4° | 180.0° |
C14 | N27 | C28 | H24 | 179.1° | 180.0° |
C14 | N15 | C16 | C26 | 93.9° | 161.3° |
C14 | N15 | C16 | H19 | 121.7° | 180.0° |
C14 | N15 | C16 | C18 | 153.8° | 86.5° |
C14 | N15 | C16 | H8 | 30.7° | 37.4° |
C26 | C16 | N15 | C18 | 112.3° | 112.2° |
C26 | C16 | N15 | H8 | 124.6° | 123.9° |
C26 | C16 | C18 | C19 | 37.6° | 35.5° |
C26 | C16 | C18 | H8 | 118.4° | 118.1° |
C26 | C16 | C18 | H9 | 156.4° | 153.9° |
C26 | C16 | C18 | H10 | 81.2° | 83.1° |
C26 | C16 | N15 | H19 | 144.4° | 18.7° |
C16 | C26 | H22 | H23 | 121.9° | 122.2° |
N15 | C16 | C18 | C19 | 80.1° | 153.6° |
N15 | C16 | C18 | H8 | 123.8° | 123.8° |
N15 | C16 | C18 | H9 | 38.7° | 88.0° |
N15 | C16 | C18 | H10 | 161.1° | 35.1° |
N15 | C16 | C26 | H22 | 157.6° | 36.2° |
N15 | C16 | C26 | H23 | 36.2° | 86.0° |
C19 | C18 | C16 | H9 | 118.8° | 118.4° |
C19 | C18 | C16 | H10 | 118.8° | 118.6° |
C19 | C18 | C16 | H8 | 156.1° | 82.6° |
C19 | C18 | H9 | H10 | 123.4° | 123.4° |
C18 | C19 | H11 | H12 | 121.7° | 121.1° |
C16 | C18 | H9 | H10 | 123.4° | 123.1° |
C16 | C18 | C19 | H11 | 90.7° | 97.2° |
C16 | C18 | C19 | H12 | 148.2° | 141.7° |
C18 | C16 | N15 | H19 | 32.1° | 93.5° |
C18 | C16 | C26 | H22 | 85.9° | 81.9° |
C18 | C16 | C26 | H23 | 152.8° | 155.9° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | C2 | H4 | 59.8° | 180.0° |
H1 | C1 | C2 | H5 | 59.8° | 60.0° |
H2 | C1 | C2 | H4 | 179.8° | 60.0° |
H2 | C1 | C2 | H5 | 60.2° | 60.1° |
H3 | C1 | C2 | H4 | 60.2° | 60.0° |
H3 | C1 | C2 | H5 | 179.8° | 180.0° |
H8 | C16 | C18 | H9 | 85.1° | 35.8° |
H8 | C16 | C18 | H10 | 37.3° | 158.9° |
H8 | C16 | N15 | H19 | 91.0° | 142.6° |
H8 | C16 | C26 | H22 | 32.4° | 160.1° |
H8 | C16 | C26 | H23 | 88.9° | 37.8° |
H9 | C18 | C19 | H11 | 28.1° | 21.1° |
H9 | C18 | C19 | H12 | 93.0° | 99.9° |
H10 | C18 | C19 | H11 | 150.4° | 144.4° |
H10 | C18 | C19 | H12 | 29.3° | 23.3° |
H13 | C23 | C24 | H14 | 144.2° | 0.1° |
H13 | C23 | C24 | H15 | 3.1° | 144.9° |
H13 | C23 | C25 | H20 | 144.2° | 145.1° |
H13 | C23 | C25 | H21 | 3.2° | 0.0° |
H14 | C24 | C25 | H20 | 0.0° | 145.0° |
H14 | C24 | C25 | H21 | 141.1° | 0.0° |
H15 | C24 | C25 | H20 | 141.1° | 0.0° |
H15 | C24 | C25 | H21 | 0.0° | 145.0° |
H16 | C9 | H17 | H18 | 120.0° | 120.0° |