YT0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | N6 | sing | 1.47Å | 1.47Å | |
N6 | C15 | sing | 1.47Å | 1.46Å | |
N6 | C17 | sing | 1.47Å | 1.46Å | |
C15 | C14 | sing | 1.53Å | 1.51Å | |
N4 | C13 | trip | 1.14Å | 1.15Å | |
C14 | N5 | sing | 1.47Å | 1.47Å | |
C13 | C12 | sing | 1.47Å | 1.46Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C17 | C18 | sing | 1.53Å | 1.51Å | |
C18 | N5 | sing | 1.47Å | 1.47Å | |
N5 | C11 | sing | 1.47Å | 1.49Å | |
C11 | C19 | sing | 1.54Å | 1.61Å | |
C11 | C10 | sing | 1.54Å | 1.56Å | |
C19 | N3 | sing | 1.47Å | 1.47Å | |
C10 | N3 | sing | 1.48Å | 1.47Å | |
N3 | C9 | sing | 1.39Å | 1.42Å | |
C8 | C7 | sing | 1.51Å | 1.51Å | |
C9 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
C9 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
N7 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
S1 | N8 | sing | 1.70Å | 1.68Å | Aromatic |
S1 | C4 | sing | 1.72Å | 1.72Å | Aromatic |
C6 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
C5 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
C5 | N1 | sing | 1.39Å | 1.38Å | |
N8 | C2 | doub | 1.30Å | 1.34Å | Aromatic |
C4 | N1 | sing | 1.39Å | 1.36Å | |
C4 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.50Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H5 | sing | 1.08Å | 1.08Å | |
N1 | H6 | sing | 0.97Å | 1.00Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C18 | H23 | sing | 1.09Å | 1.10Å | |
C18 | H24 | sing | 1.09Å | 1.10Å | |
C19 | H25 | sing | 1.09Å | 1.10Å | |
C19 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | N6 | C15 | 110.1° | 111.0° |
C16 | N6 | C17 | 109.6° | 111.0° |
N6 | C16 | H18 | 109.5° | 109.5° |
N6 | C16 | H19 | 109.5° | 109.5° |
N6 | C16 | H20 | 109.5° | 109.4° |
C15 | N6 | C17 | 110.1° | 110.9° |
N6 | C15 | C14 | 110.5° | 109.4° |
N6 | C15 | H16 | 109.2° | 109.5° |
N6 | C15 | H17 | 109.2° | 109.5° |
N6 | C17 | C18 | 112.5° | 109.4° |
N6 | C17 | H21 | 108.7° | 109.4° |
N6 | C17 | H22 | 108.7° | 109.5° |
C15 | C14 | N5 | 109.7° | 109.4° |
C15 | C14 | H14 | 109.4° | 109.5° |
C15 | C14 | H15 | 109.4° | 109.5° |
C14 | C15 | H16 | 109.2° | 109.5° |
C14 | C15 | H17 | 109.2° | 109.4° |
N4 | C13 | C12 | 176.2° | 180.0° |
C14 | N5 | C18 | 109.1° | 110.9° |
C14 | N5 | C11 | 112.2° | 111.0° |
N5 | C14 | H14 | 109.4° | 109.5° |
N5 | C14 | H15 | 109.4° | 109.5° |
C13 | C12 | C11 | 116.2° | 109.5° |
C13 | C12 | H12 | 107.7° | 109.5° |
C13 | C12 | H13 | 107.8° | 109.5° |
C12 | C11 | N5 | 111.7° | 113.4° |
C12 | C11 | C19 | 117.1° | 114.2° |
C12 | C11 | C10 | 110.8° | 114.1° |
C11 | C12 | H12 | 107.8° | 109.5° |
C11 | C12 | H13 | 107.8° | 109.5° |
C17 | C18 | N5 | 110.4° | 109.4° |
C18 | C17 | H21 | 108.7° | 109.5° |
C18 | C17 | H22 | 108.7° | 109.5° |
C17 | C18 | H23 | 109.2° | 109.5° |
C17 | C18 | H24 | 109.3° | 109.5° |
C18 | N5 | C11 | 115.7° | 111.0° |
N5 | C18 | H23 | 109.2° | 109.5° |
N5 | C18 | H24 | 109.3° | 109.5° |
N5 | C11 | C19 | 118.2° | 114.1° |
N5 | C11 | C10 | 105.9° | 114.2° |
C19 | C11 | C10 | 90.2° | 83.6° |
C11 | C19 | N3 | 83.7° | 88.0° |
C11 | C19 | H25 | 115.5° | 113.5° |
C11 | C19 | H26 | 115.5° | 113.5° |
C11 | C10 | N3 | 85.5° | 87.9° |
C11 | C10 | H10 | 115.1° | 113.5° |
C11 | C10 | H11 | 115.1° | 113.6° |
C19 | N3 | C10 | 99.6° | 87.8° |
C19 | N3 | C9 | 131.2° | 111.0° |
N3 | C19 | H25 | 115.5° | 113.5° |
N3 | C19 | H26 | 115.5° | 113.5° |
C10 | N3 | C9 | 127.6° | 111.0° |
N3 | C10 | H10 | 115.1° | 113.5° |
N3 | C10 | H11 | 115.1° | 113.5° |
N3 | C9 | C7 | 123.5° | 120.5° |
N3 | C9 | N7 | 115.5° | 120.5° |
C8 | C7 | C9 | 124.8° | 120.8° |
C8 | C7 | C6 | 118.9° | 120.8° |
C7 | C8 | H7 | 109.5° | 109.5° |
C7 | C8 | H8 | 109.5° | 109.5° |
C7 | C8 | H9 | 109.5° | 109.5° |
C7 | C9 | N7 | 120.9° | 119.0° |
C9 | C7 | C6 | 116.3° | 118.5° |
C9 | N7 | C5 | 118.0° | 120.6° |
C7 | C6 | N2 | 123.2° | 119.3° |
C7 | C6 | H5 | 118.4° | 120.4° |
N7 | C5 | N2 | 124.4° | 121.7° |
N7 | C5 | N1 | 119.3° | 119.2° |
N8 | S1 | C4 | 92.6° | 95.7° |
S1 | N8 | C2 | 111.7° | 107.3° |
S1 | C4 | N1 | 126.9° | 127.2° |
S1 | C4 | C3 | 109.4° | 105.4° |
C6 | N2 | C5 | 117.2° | 120.9° |
N2 | C6 | H5 | 118.4° | 120.3° |
N2 | C5 | N1 | 116.3° | 119.2° |
C5 | N1 | C4 | 128.0° | 120.0° |
C5 | N1 | H6 | 116.0° | 120.0° |
N8 | C2 | C3 | 112.0° | 117.0° |
N8 | C2 | C1 | 120.6° | 121.5° |
N1 | C4 | C3 | 123.6° | 127.3° |
C4 | N1 | H6 | 116.0° | 120.0° |
C4 | C3 | C2 | 113.2° | 114.6° |
C4 | C3 | H4 | 123.4° | 122.7° |
C3 | C2 | C1 | 127.4° | 121.5° |
C2 | C3 | H4 | 123.4° | 122.7° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
H1 | C1 | H2 | 109.4° | 109.4° |
H1 | C1 | H3 | 109.5° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H7 | C8 | H8 | 109.5° | 109.4° |
H7 | C8 | H9 | 109.5° | 109.5° |
H8 | C8 | H9 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 112.7° |
H12 | C12 | H13 | 109.5° | 109.4° |
H14 | C14 | H15 | 109.5° | 109.5° |
H16 | C15 | H17 | 109.5° | 109.5° |
H18 | C16 | H19 | 109.5° | 109.5° |
H18 | C16 | H20 | 109.4° | 109.4° |
H19 | C16 | H20 | 109.5° | 109.5° |
H21 | C17 | H22 | 109.4° | 109.5° |
H23 | C18 | H24 | 109.5° | 109.6° |
H25 | C19 | H26 | 109.5° | 112.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | N6 | C15 | C17 | 120.9° | 123.9° |
C16 | N6 | C15 | C14 | 177.7° | 176.8° |
C16 | N6 | C17 | C18 | 175.9° | 176.8° |
C16 | N6 | C15 | H16 | 57.5° | 56.9° |
C16 | N6 | C15 | H17 | 62.1° | 63.2° |
N6 | C16 | H18 | H19 | 120.0° | 120.1° |
N6 | C16 | H18 | H20 | 120.0° | 119.9° |
N6 | C16 | H19 | H20 | 120.0° | 120.0° |
C16 | N6 | C17 | H21 | 63.6° | 63.2° |
C16 | N6 | C17 | H22 | 55.5° | 56.8° |
N6 | C15 | C14 | H16 | 120.2° | 120.0° |
N6 | C15 | C14 | H17 | 120.1° | 120.0° |
N6 | C15 | C14 | N5 | 60.7° | 58.4° |
C15 | N6 | C17 | C18 | 54.7° | 59.3° |
N6 | C15 | C14 | H14 | 179.3° | 178.4° |
N6 | C15 | C14 | H15 | 59.3° | 61.6° |
N6 | C15 | H16 | H17 | 119.5° | 120.1° |
C15 | N6 | C16 | H18 | 180.0° | 59.9° |
C15 | N6 | C16 | H19 | 60.0° | 180.0° |
C15 | N6 | C16 | H20 | 60.0° | 60.0° |
C15 | N6 | C17 | H21 | 175.1° | 60.6° |
C15 | N6 | C17 | H22 | 65.8° | 179.3° |
C17 | N6 | C15 | C14 | 56.8° | 59.3° |
N6 | C17 | C18 | H21 | 120.5° | 119.9° |
N6 | C17 | C18 | H22 | 120.5° | 120.0° |
N6 | C17 | C18 | N5 | 55.5° | 58.4° |
C17 | N6 | C15 | H16 | 63.4° | 179.3° |
C17 | N6 | C15 | H17 | 176.9° | 60.6° |
C17 | N6 | C16 | H18 | 58.7° | 63.9° |
C17 | N6 | C16 | H19 | 178.7° | 56.2° |
C17 | N6 | C16 | H20 | 61.3° | 176.2° |
N6 | C17 | H21 | H22 | 118.6° | 120.0° |
N6 | C17 | C18 | H23 | 64.6° | 61.6° |
N6 | C17 | C18 | H24 | 175.7° | 178.3° |
C15 | C14 | N5 | H14 | 120.0° | 120.0° |
C15 | C14 | N5 | H15 | 120.0° | 120.0° |
C15 | C14 | N5 | C18 | 60.5° | 59.3° |
C15 | C14 | N5 | C11 | 170.0° | 176.8° |
C15 | C14 | H14 | H15 | 119.9° | 120.0° |
C14 | C15 | H16 | H17 | 119.5° | 120.0° |
N4 | C13 | C12 | C11 | 153.7° | 24.4° |
N4 | C13 | C12 | H12 | 85.3° | 95.7° |
N4 | C13 | C12 | H13 | 32.7° | 144.4° |
C14 | N5 | C11 | C12 | 73.3° | 46.9° |
C14 | N5 | C18 | C17 | 57.7° | 59.3° |
C14 | N5 | C18 | C11 | 127.5° | 123.9° |
C14 | N5 | C11 | C19 | 66.9° | 180.0° |
C14 | N5 | C11 | C10 | 165.9° | 86.2° |
N5 | C14 | H14 | H15 | 119.9° | 120.0° |
N5 | C14 | C15 | H16 | 59.5° | 178.3° |
N5 | C14 | C15 | H17 | 179.2° | 61.6° |
C14 | N5 | C18 | H23 | 62.4° | 60.6° |
C14 | N5 | C18 | H24 | 177.8° | 179.3° |
C13 | C12 | C11 | H12 | 121.0° | 120.1° |
C13 | C12 | C11 | H13 | 121.0° | 120.0° |
C13 | C12 | C11 | N5 | 147.4° | 176.6° |
C13 | C12 | C11 | C19 | 6.6° | 50.3° |
C13 | C12 | C11 | C10 | 94.8° | 43.5° |
C13 | C12 | H12 | H13 | 116.9° | 120.0° |
C12 | C11 | N5 | C18 | 52.6° | 170.7° |
C12 | C11 | N5 | C19 | 140.2° | 133.1° |
C12 | C11 | N5 | C10 | 120.8° | 133.1° |
C12 | C11 | C19 | C10 | 113.7° | 113.6° |
C12 | C11 | C19 | N3 | 106.5° | 139.7° |
C12 | C11 | C10 | N3 | 112.1° | 139.7° |
C12 | C11 | C10 | H10 | 3.6° | 24.9° |
C12 | C11 | C10 | H11 | 132.3° | 105.6° |
C11 | C12 | H12 | H13 | 117.0° | 120.0° |
C12 | C11 | C19 | H25 | 138.2° | 105.5° |
C12 | C11 | C19 | H26 | 8.8° | 24.8° |
C17 | C18 | N5 | H23 | 120.1° | 119.9° |
C17 | C18 | N5 | H24 | 120.1° | 120.0° |
C17 | C18 | N5 | C11 | 174.8° | 176.8° |
C18 | C17 | H21 | H22 | 118.6° | 120.1° |
C17 | C18 | H23 | H24 | 119.6° | 120.1° |
C18 | N5 | C11 | C19 | 167.1° | 56.2° |
C18 | N5 | C11 | C10 | 68.1° | 37.6° |
C18 | N5 | C14 | H14 | 179.4° | 179.3° |
C18 | N5 | C14 | H15 | 59.5° | 60.7° |
N5 | C18 | C17 | H21 | 176.0° | 61.6° |
N5 | C18 | C17 | H22 | 64.9° | 178.4° |
N5 | C18 | H23 | H24 | 119.6° | 120.1° |
N5 | C11 | C19 | C10 | 108.2° | 113.6° |
N5 | C11 | C19 | N3 | 115.4° | 87.6° |
N5 | C11 | C10 | N3 | 126.6° | 87.6° |
N5 | C11 | C10 | H10 | 117.8° | 157.7° |
N5 | C11 | C10 | H11 | 10.9° | 27.2° |
N5 | C11 | C12 | H12 | 91.7° | 63.4° |
N5 | C11 | C12 | H13 | 26.4° | 56.6° |
C11 | N5 | C14 | H14 | 49.9° | 56.8° |
C11 | N5 | C14 | H15 | 70.0° | 63.2° |
C11 | N5 | C18 | H23 | 65.1° | 63.2° |
C11 | N5 | C18 | H24 | 54.6° | 56.9° |
N5 | C11 | C19 | H25 | 0.1° | 27.2° |
N5 | C11 | C19 | H26 | 129.4° | 157.6° |
C11 | C19 | N3 | H25 | 115.2° | 114.8° |
C11 | C19 | N3 | H26 | 115.3° | 114.8° |
C19 | C11 | C10 | N3 | 7.1° | 26.0° |
C11 | C19 | N3 | C9 | 158.3° | 138.7° |
C19 | C11 | C10 | H10 | 122.8° | 88.7° |
C19 | C11 | C10 | H11 | 108.5° | 140.8° |
C19 | C11 | C12 | H12 | 127.6° | 69.7° |
C19 | C11 | C12 | H13 | 114.3° | 170.3° |
C11 | C19 | H25 | H26 | 132.3° | 130.8° |
C11 | C10 | N3 | H10 | 115.6° | 114.8° |
C11 | C10 | N3 | H11 | 115.7° | 114.8° |
C11 | C10 | N3 | C9 | 158.8° | 138.7° |
C11 | C10 | H10 | H11 | 131.4° | 130.9° |
C10 | C11 | C12 | H12 | 26.1° | 163.6° |
C10 | C11 | C12 | H13 | 144.2° | 76.5° |
C10 | C11 | C19 | H25 | 108.1° | 140.8° |
C10 | C11 | C19 | H26 | 122.4° | 88.8° |
C19 | N3 | C10 | C9 | 166.8° | 111.7° |
C19 | N3 | C9 | C7 | 18.7° | 84.1° |
C19 | N3 | C9 | N7 | 157.7° | 95.2° |
C19 | N3 | C10 | H10 | 123.6° | 87.8° |
C19 | N3 | C10 | H11 | 107.7° | 141.9° |
N3 | C19 | H25 | H26 | 132.4° | 130.8° |
C10 | N3 | C9 | C7 | 178.7° | 180.0° |
C10 | N3 | C9 | N7 | 4.8° | 0.7° |
N3 | C10 | H10 | H11 | 131.5° | 130.7° |
C10 | N3 | C19 | H25 | 107.5° | 141.8° |
C10 | N3 | C19 | H26 | 123.0° | 87.8° |
N3 | C9 | C7 | C8 | 5.3° | 0.5° |
N3 | C9 | C7 | N7 | 176.3° | 179.3° |
N3 | C9 | C7 | C6 | 176.1° | 180.0° |
N3 | C9 | N7 | C5 | 176.0° | 179.7° |
C9 | N3 | C10 | H10 | 43.2° | 23.9° |
C9 | N3 | C10 | H11 | 85.5° | 106.4° |
C9 | N3 | C19 | H25 | 86.4° | 106.6° |
C9 | N3 | C19 | H26 | 43.1° | 23.8° |
C8 | C7 | C9 | C6 | 178.6° | 179.5° |
C8 | C7 | C9 | N7 | 178.4° | 179.7° |
C8 | C7 | C6 | N2 | 178.8° | 180.0° |
C8 | C7 | C6 | H5 | 1.2° | 0.0° |
C7 | C8 | H7 | H8 | 120.0° | 120.0° |
C7 | C8 | H7 | H9 | 120.0° | 120.0° |
C7 | C8 | H8 | H9 | 120.0° | 120.0° |
C7 | C9 | N7 | C5 | 0.5° | 0.5° |
C9 | C7 | C6 | N2 | 0.1° | 0.5° |
C9 | C7 | C6 | H5 | 179.9° | 179.5° |
C9 | C7 | C8 | H7 | 90.8° | 89.5° |
C9 | C7 | C8 | H8 | 149.2° | 30.5° |
C9 | C7 | C8 | H9 | 29.2° | 150.5° |
N7 | C9 | C7 | C6 | 0.2° | 0.7° |
C9 | N7 | C5 | N2 | 0.7° | 0.1° |
C9 | N7 | C5 | N1 | 178.8° | 179.8° |
C7 | C6 | N2 | H5 | 180.0° | 180.0° |
C7 | C6 | N2 | C5 | 0.1° | 0.0° |
C6 | C7 | C8 | H7 | 90.6° | 90.0° |
C6 | C7 | C8 | H8 | 29.4° | 150.0° |
C6 | C7 | C8 | H9 | 149.4° | 30.0° |
N7 | C5 | N2 | C6 | 0.5° | 0.3° |
N7 | C5 | N2 | N1 | 179.6° | 179.7° |
N7 | C5 | N1 | C4 | 10.6° | 179.7° |
N7 | C5 | N1 | H6 | 169.4° | 0.3° |
N8 | S1 | C4 | N1 | 176.1° | 179.8° |
N8 | S1 | C4 | C3 | 1.0° | 0.2° |
S1 | N8 | C2 | C3 | 10.8° | 0.4° |
S1 | N8 | C2 | C1 | 171.1° | 179.9° |
S1 | C4 | N1 | C5 | 15.1° | 0.0° |
C4 | S1 | N8 | C2 | 5.8° | 0.3° |
S1 | C4 | N1 | C3 | 174.4° | 179.9° |
S1 | C4 | C3 | C2 | 7.3° | 0.0° |
S1 | C4 | C3 | H4 | 172.7° | 180.0° |
S1 | C4 | N1 | H6 | 164.9° | 180.0° |
C6 | N2 | C5 | N1 | 179.0° | 180.0° |
N2 | C5 | N1 | C4 | 169.8° | 0.0° |
C5 | N2 | C6 | H5 | 179.9° | 180.0° |
N2 | C5 | N1 | H6 | 10.2° | 180.0° |
C5 | N1 | C4 | H6 | 180.0° | 180.0° |
C5 | N1 | C4 | C3 | 170.5° | 180.0° |
N8 | C2 | C3 | C4 | 11.9° | 0.3° |
N8 | C2 | C3 | C1 | 177.9° | 179.7° |
N8 | C2 | C1 | H1 | 0.0° | 90.3° |
N8 | C2 | C1 | H2 | 120.0° | 29.7° |
N8 | C2 | C1 | H3 | 120.0° | 149.7° |
N8 | C2 | C3 | H4 | 168.1° | 179.8° |
N1 | C4 | C3 | C2 | 177.5° | 180.0° |
N1 | C4 | C3 | H4 | 2.5° | 0.1° |
C4 | C3 | C2 | H4 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 170.2° | 180.0° |
C3 | C4 | N1 | H6 | 9.5° | 0.0° |
C3 | C2 | C1 | H1 | 177.7° | 90.0° |
C3 | C2 | C1 | H2 | 62.3° | 150.0° |
C3 | C2 | C1 | H3 | 57.7° | 30.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.1° |
C1 | C2 | C3 | H4 | 9.8° | 0.0° |
H1 | C1 | H2 | H3 | 119.9° | 119.9° |
H7 | C8 | H8 | H9 | 120.0° | 120.0° |
H14 | C14 | C15 | H16 | 60.5° | 61.6° |
H14 | C14 | C15 | H17 | 59.1° | 58.4° |
H15 | C14 | C15 | H16 | 179.5° | 58.4° |
H15 | C14 | C15 | H17 | 60.8° | 178.4° |
H18 | C16 | H19 | H20 | 120.0° | 119.9° |
H21 | C17 | C18 | H23 | 55.8° | 178.5° |
H21 | C17 | C18 | H24 | 63.9° | 58.4° |
H22 | C17 | C18 | H23 | 174.9° | 58.5° |
H22 | C17 | C18 | H24 | 55.2° | 61.6° |