70X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O8 | C4 | doub | 1.21Å | 1.22Å | |
C4 | N5 | sing | 1.34Å | 1.38Å | |
C4 | C3 | sing | 1.50Å | 1.51Å | |
C9 | N5 | sing | 1.46Å | 1.45Å | |
C9 | C14 | sing | 1.51Å | 1.49Å | |
C19 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
N5 | C6 | sing | 1.38Å | 1.40Å | |
C3 | C2 | sing | 1.53Å | 1.52Å | |
N7 | C6 | doub | 1.30Å | 1.29Å | |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | N1 | sing | 1.38Å | 1.38Å | |
N1 | C2 | sing | 1.47Å | 1.44Å | |
C11 | C2 | sing | 1.53Å | 1.52Å | |
C2 | C10 | sing | 1.53Å | 1.54Å | |
C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
C16 | C20 | sing | 1.48Å | 1.48Å | |
C10 | C13 | sing | 1.53Å | 1.53Å | |
C10 | C12 | sing | 1.53Å | 1.52Å | |
C20 | O21 | doub | 1.22Å | 1.23Å | |
C20 | N22 | sing | 1.35Å | 1.38Å | |
N22 | C23 | sing | 1.46Å | 1.45Å | |
C23 | C24 | sing | 1.51Å | 1.52Å | |
C24 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | H1 | sing | 1.08Å | 1.08Å | |
C28 | H2 | sing | 1.08Å | 1.08Å | |
C29 | H3 | sing | 1.08Å | 1.08Å | |
C26 | H4 | sing | 1.08Å | 1.08Å | |
C25 | H5 | sing | 1.08Å | 1.08Å | |
C23 | H6 | sing | 1.09Å | 1.10Å | |
C23 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
N7 | H14 | sing | 0.97Å | 1.00Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C9 | H17 | sing | 1.09Å | 1.10Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C11 | H21 | sing | 1.09Å | 1.10Å | |
C12 | H22 | sing | 1.09Å | 1.10Å | |
C12 | H23 | sing | 1.09Å | 1.10Å | |
C12 | H24 | sing | 1.09Å | 1.10Å | |
C13 | H25 | sing | 1.09Å | 1.10Å | |
C13 | H26 | sing | 1.09Å | 1.10Å | |
C13 | H27 | sing | 1.09Å | 1.10Å | |
N22 | H28 | sing | 0.97Å | 1.00Å | |
N1 | H29 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O8 | C4 | N5 | 124.7° | 118.6° |
O8 | C4 | C3 | 120.2° | 118.7° |
N5 | C4 | C3 | 115.0° | 122.7° |
C4 | N5 | C9 | 117.2° | 119.4° |
C4 | N5 | C6 | 120.7° | 121.1° |
C4 | C3 | C2 | 116.3° | 110.2° |
C4 | C3 | H12 | 107.7° | 109.4° |
C4 | C3 | H13 | 107.8° | 109.2° |
N5 | C9 | C14 | 115.4° | 109.5° |
C9 | N5 | C6 | 121.6° | 119.5° |
N5 | C9 | H16 | 108.0° | 109.5° |
N5 | C9 | H17 | 108.0° | 109.5° |
C9 | C14 | C19 | 117.2° | 120.0° |
C9 | C14 | C15 | 123.1° | 119.9° |
C14 | C9 | H16 | 108.0° | 109.4° |
C14 | C9 | H17 | 108.0° | 109.5° |
C14 | C19 | C18 | 119.9° | 120.3° |
C19 | C14 | C15 | 119.7° | 120.1° |
C14 | C19 | H11 | 120.0° | 119.8° |
C19 | C18 | C17 | 120.1° | 120.1° |
C19 | C18 | H10 | 119.9° | 120.0° |
C18 | C19 | H11 | 120.1° | 119.9° |
N5 | C6 | N7 | 120.8° | 121.2° |
N5 | C6 | N1 | 118.4° | 117.9° |
C3 | C2 | N1 | 107.5° | 108.1° |
C3 | C2 | C11 | 106.1° | 109.8° |
C3 | C2 | C10 | 111.7° | 109.7° |
C2 | C3 | H12 | 107.7° | 109.3° |
C2 | C3 | H13 | 107.7° | 109.3° |
N7 | C6 | N1 | 120.8° | 120.9° |
C6 | N7 | H14 | 112.0° | 120.0° |
C14 | C15 | C16 | 120.6° | 119.8° |
C14 | C15 | H8 | 119.7° | 120.1° |
C18 | C17 | C16 | 120.4° | 119.9° |
C18 | C17 | H9 | 119.8° | 120.1° |
C17 | C18 | H10 | 120.0° | 119.9° |
C6 | N1 | C2 | 122.6° | 116.5° |
C6 | N1 | H29 | 118.7° | 121.8° |
N1 | C2 | C11 | 105.4° | 109.8° |
N1 | C2 | C10 | 111.6° | 109.7° |
C2 | N1 | H29 | 118.7° | 121.7° |
C11 | C2 | C10 | 114.0° | 109.7° |
C2 | C11 | H19 | 109.5° | 109.4° |
C2 | C11 | H20 | 109.4° | 109.5° |
C2 | C11 | H21 | 109.5° | 109.5° |
C2 | C10 | C13 | 114.3° | 109.5° |
C2 | C10 | C12 | 115.8° | 109.5° |
C2 | C10 | H18 | 105.2° | 109.5° |
C15 | C16 | C17 | 119.2° | 119.7° |
C15 | C16 | C20 | 122.8° | 120.1° |
C16 | C15 | H8 | 119.7° | 120.1° |
C17 | C16 | C20 | 118.0° | 120.2° |
C16 | C17 | H9 | 119.8° | 120.0° |
C16 | C20 | O21 | 118.5° | 120.0° |
C16 | C20 | N22 | 115.9° | 120.0° |
C13 | C10 | C12 | 109.8° | 109.5° |
C13 | C10 | H18 | 105.3° | 109.5° |
C10 | C13 | H25 | 109.5° | 109.4° |
C10 | C13 | H26 | 109.5° | 109.5° |
C10 | C13 | H27 | 109.5° | 109.5° |
C12 | C10 | H18 | 105.5° | 109.4° |
C10 | C12 | H22 | 109.5° | 109.4° |
C10 | C12 | H23 | 109.4° | 109.5° |
C10 | C12 | H24 | 109.5° | 109.5° |
O21 | C20 | N22 | 125.5° | 119.9° |
C20 | N22 | C23 | 122.3° | 120.0° |
C20 | N22 | H28 | 118.9° | 120.0° |
N22 | C23 | C24 | 115.6° | 109.5° |
N22 | C23 | H6 | 107.9° | 109.5° |
N22 | C23 | H7 | 107.9° | 109.5° |
C23 | N22 | H28 | 118.8° | 120.0° |
C23 | C24 | C29 | 122.0° | 120.0° |
C23 | C24 | C25 | 121.3° | 120.0° |
C24 | C23 | H6 | 107.9° | 109.4° |
C24 | C23 | H7 | 107.9° | 109.5° |
C29 | C24 | C25 | 116.7° | 120.0° |
C24 | C29 | C28 | 122.2° | 120.0° |
C24 | C29 | H3 | 118.9° | 120.0° |
C24 | C25 | C26 | 121.4° | 120.0° |
C24 | C25 | H5 | 119.3° | 120.0° |
C29 | C28 | C27 | 120.2° | 120.0° |
C29 | C28 | H2 | 119.9° | 120.0° |
C28 | C29 | H3 | 118.9° | 120.0° |
C28 | C27 | C26 | 118.2° | 120.0° |
C28 | C27 | H1 | 120.9° | 120.0° |
C27 | C28 | H2 | 119.9° | 120.0° |
C25 | C26 | C27 | 121.3° | 120.0° |
C25 | C26 | H4 | 119.4° | 120.0° |
C26 | C25 | H5 | 119.3° | 120.0° |
C26 | C27 | H1 | 120.9° | 120.0° |
C27 | C26 | H4 | 119.3° | 120.0° |
H6 | C23 | H7 | 109.5° | 109.5° |
H12 | C3 | H13 | 109.5° | 109.4° |
H16 | C9 | H17 | 109.5° | 109.4° |
H19 | C11 | H20 | 109.5° | 109.5° |
H19 | C11 | H21 | 109.5° | 109.5° |
H20 | C11 | H21 | 109.5° | 109.5° |
H22 | C12 | H23 | 109.5° | 109.4° |
H22 | C12 | H24 | 109.4° | 109.5° |
H23 | C12 | H24 | 109.5° | 109.5° |
H25 | C13 | H26 | 109.4° | 109.5° |
H25 | C13 | H27 | 109.5° | 109.4° |
H26 | C13 | H27 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O8 | C4 | N5 | C3 | 179.8° | 179.8° |
O8 | C4 | N5 | C9 | 6.8° | 3.4° |
O8 | C4 | N5 | C6 | 165.5° | 176.9° |
O8 | C4 | C3 | C2 | 155.3° | 157.5° |
O8 | C4 | C3 | H12 | 83.8° | 37.3° |
O8 | C4 | C3 | H13 | 34.3° | 82.4° |
C4 | N5 | C9 | C6 | 172.2° | 179.8° |
C4 | N5 | C9 | C14 | 70.9° | 90.0° |
N5 | C4 | C3 | C2 | 25.0° | 22.2° |
C4 | N5 | C6 | N7 | 149.1° | 170.0° |
C4 | N5 | C6 | N1 | 30.1° | 9.6° |
N5 | C4 | C3 | H12 | 96.0° | 142.4° |
N5 | C4 | C3 | H13 | 146.0° | 97.9° |
C4 | N5 | C9 | H16 | 50.0° | 30.0° |
C4 | N5 | C9 | H17 | 168.3° | 150.0° |
C3 | C4 | N5 | C9 | 173.5° | 176.9° |
C3 | C4 | N5 | C6 | 14.2° | 2.9° |
C4 | C3 | C2 | H12 | 121.0° | 120.2° |
C4 | C3 | C2 | H13 | 121.0° | 120.1° |
C4 | C3 | C2 | N1 | 45.8° | 45.1° |
C4 | C3 | C2 | C11 | 158.2° | 164.9° |
C4 | C3 | C2 | C10 | 77.0° | 74.5° |
C4 | C3 | H12 | H13 | 116.9° | 119.6° |
N5 | C9 | C14 | H16 | 120.9° | 120.0° |
N5 | C9 | C14 | H17 | 120.9° | 120.0° |
N5 | C9 | C14 | C19 | 149.6° | 90.3° |
C9 | N5 | C6 | N7 | 22.8° | 10.2° |
N5 | C9 | C14 | C15 | 31.1° | 90.0° |
C9 | N5 | C6 | N1 | 157.9° | 170.2° |
N5 | C9 | H16 | H17 | 117.3° | 120.0° |
C9 | C14 | C19 | C15 | 179.3° | 179.7° |
C9 | C14 | C19 | C18 | 178.0° | 179.8° |
C14 | C9 | N5 | C6 | 116.9° | 89.8° |
C9 | C14 | C15 | C16 | 178.9° | 179.8° |
C9 | C14 | C15 | H8 | 1.1° | 0.3° |
C9 | C14 | C19 | H11 | 2.0° | 0.3° |
C14 | C9 | H16 | H17 | 117.3° | 120.0° |
C14 | C19 | C18 | H11 | 180.0° | 179.9° |
C14 | C19 | C18 | C17 | 0.8° | 0.0° |
C19 | C14 | C15 | C16 | 0.3° | 0.0° |
C19 | C14 | C15 | H8 | 179.7° | 180.0° |
C14 | C19 | C18 | H10 | 179.2° | 180.0° |
C19 | C14 | C9 | H16 | 28.7° | 29.8° |
C19 | C14 | C9 | H17 | 89.5° | 149.7° |
C18 | C19 | C14 | C15 | 1.2° | 0.1° |
C19 | C18 | C17 | H10 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 0.7° | 0.0° |
C19 | C18 | C17 | H9 | 179.3° | 180.0° |
N5 | C6 | N7 | N1 | 179.2° | 179.5° |
N5 | C6 | N1 | C2 | 3.8° | 38.1° |
N5 | C6 | N7 | H14 | 179.2° | 180.0° |
C6 | N5 | C9 | H16 | 122.2° | 150.2° |
C6 | N5 | C9 | H17 | 3.9° | 30.3° |
N5 | C6 | N1 | H29 | 176.2° | 141.7° |
C3 | C2 | N1 | C6 | 32.0° | 55.8° |
C3 | C2 | N1 | C11 | 112.9° | 119.7° |
C3 | C2 | N1 | C10 | 122.8° | 119.6° |
C3 | C2 | C11 | C10 | 123.4° | 120.6° |
C3 | C2 | C10 | C13 | 60.8° | 60.2° |
C3 | C2 | C10 | C12 | 170.2° | 179.8° |
C2 | C3 | H12 | H13 | 116.9° | 119.7° |
C3 | C2 | C10 | H18 | 54.2° | 59.8° |
C3 | C2 | C11 | H19 | 180.0° | 58.7° |
C3 | C2 | C11 | H20 | 60.0° | 61.3° |
C3 | C2 | C11 | H21 | 60.0° | 178.7° |
C3 | C2 | N1 | H29 | 148.0° | 123.9° |
N7 | C6 | N1 | C2 | 175.4° | 141.5° |
N7 | C6 | N1 | H29 | 4.6° | 38.8° |
C14 | C15 | C16 | H8 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 1.1° | 0.0° |
C14 | C15 | C16 | C20 | 179.8° | 180.0° |
C15 | C14 | C19 | H11 | 178.8° | 180.0° |
C15 | C14 | C9 | H16 | 152.0° | 149.9° |
C15 | C14 | C9 | H17 | 89.7° | 30.0° |
C18 | C17 | C16 | C15 | 1.6° | 0.0° |
C18 | C17 | C16 | H9 | 180.0° | 180.0° |
C18 | C17 | C16 | C20 | 179.6° | 180.0° |
C17 | C18 | C19 | H11 | 179.2° | 180.0° |
C6 | N1 | C2 | H29 | 180.0° | 179.7° |
C6 | N1 | C2 | C11 | 144.9° | 175.5° |
C6 | N1 | C2 | C10 | 90.8° | 63.8° |
N1 | C6 | N7 | H14 | 0.0° | 0.5° |
N1 | C2 | C11 | C10 | 122.8° | 120.7° |
N1 | C2 | C10 | C13 | 178.8° | 178.8° |
N1 | C2 | C10 | C12 | 49.8° | 61.2° |
N1 | C2 | C3 | H12 | 75.2° | 165.4° |
N1 | C2 | C3 | H13 | 166.8° | 74.9° |
N1 | C2 | C10 | H18 | 66.2° | 58.8° |
N1 | C2 | C11 | H19 | 66.2° | 60.0° |
N1 | C2 | C11 | H20 | 53.9° | 180.0° |
N1 | C2 | C11 | H21 | 173.8° | 60.0° |
C11 | C2 | C10 | C13 | 59.5° | 60.5° |
C11 | C2 | C10 | C12 | 69.5° | 59.6° |
C11 | C2 | C3 | H12 | 37.2° | 74.9° |
C11 | C2 | C3 | H13 | 80.8° | 44.8° |
C11 | C2 | C10 | H18 | 174.5° | 179.5° |
C2 | C11 | H19 | H20 | 120.0° | 120.0° |
C2 | C11 | H19 | H21 | 120.0° | 120.0° |
C2 | C11 | H20 | H21 | 120.0° | 120.0° |
C11 | C2 | N1 | H29 | 35.0° | 4.2° |
C2 | C10 | C13 | C12 | 132.0° | 120.0° |
C2 | C10 | C13 | H18 | 114.9° | 120.0° |
C2 | C10 | C12 | H18 | 115.8° | 120.0° |
C10 | C2 | C3 | H12 | 162.0° | 45.7° |
C10 | C2 | C3 | H13 | 44.0° | 165.5° |
C10 | C2 | C11 | H19 | 56.6° | 179.3° |
C10 | C2 | C11 | H20 | 176.6° | 59.3° |
C10 | C2 | C11 | H21 | 63.4° | 60.7° |
C2 | C10 | C12 | H22 | 180.0° | 65.2° |
C2 | C10 | C12 | H23 | 60.0° | 174.8° |
C2 | C10 | C12 | H24 | 60.0° | 54.7° |
C2 | C10 | C13 | H25 | 180.0° | 60.0° |
C2 | C10 | C13 | H26 | 60.0° | 180.0° |
C2 | C10 | C13 | H27 | 60.0° | 59.9° |
C10 | C2 | N1 | H29 | 89.3° | 116.5° |
C15 | C16 | C17 | C20 | 178.7° | 180.0° |
C15 | C16 | C20 | O21 | 164.5° | 0.0° |
C15 | C16 | C20 | N22 | 17.5° | 180.0° |
C15 | C16 | C17 | H9 | 178.4° | 180.0° |
C17 | C16 | C20 | O21 | 16.9° | 180.0° |
C17 | C16 | C20 | N22 | 161.2° | 0.0° |
C17 | C16 | C15 | H8 | 178.9° | 179.9° |
C16 | C17 | C18 | H10 | 179.3° | 180.0° |
C16 | C20 | O21 | N22 | 177.9° | 180.0° |
C16 | C20 | N22 | C23 | 165.5° | 180.0° |
C20 | C16 | C15 | H8 | 0.2° | 0.1° |
C20 | C16 | C17 | H9 | 0.3° | 0.0° |
C16 | C20 | N22 | H28 | 14.5° | 0.0° |
C13 | C10 | C12 | H18 | 113.0° | 120.0° |
C13 | C10 | C12 | H22 | 48.8° | 54.8° |
C13 | C10 | C12 | H23 | 168.8° | 65.1° |
C13 | C10 | C12 | H24 | 71.2° | 174.8° |
C10 | C13 | H25 | H26 | 120.0° | 120.0° |
C10 | C13 | H25 | H27 | 120.0° | 120.0° |
C10 | C13 | H26 | H27 | 120.0° | 120.1° |
C10 | C12 | H22 | H23 | 120.0° | 120.0° |
C10 | C12 | H22 | H24 | 120.0° | 120.0° |
C10 | C12 | H23 | H24 | 120.0° | 120.1° |
C12 | C10 | C13 | H25 | 48.0° | 180.0° |
C12 | C10 | C13 | H26 | 72.0° | 60.0° |
C12 | C10 | C13 | H27 | 168.0° | 60.1° |
O21 | C20 | N22 | C23 | 12.4° | 0.0° |
O21 | C20 | N22 | H28 | 167.6° | 180.0° |
C20 | N22 | C23 | H28 | 180.0° | 180.0° |
C20 | N22 | C23 | C24 | 136.7° | 180.0° |
C20 | N22 | C23 | H6 | 102.4° | 60.0° |
C20 | N22 | C23 | H7 | 15.8° | 60.0° |
N22 | C23 | C24 | H6 | 120.9° | 120.0° |
N22 | C23 | C24 | H7 | 120.9° | 120.0° |
N22 | C23 | C24 | C29 | 62.8° | 90.0° |
N22 | C23 | C24 | C25 | 119.1° | 89.6° |
N22 | C23 | H6 | H7 | 117.2° | 120.0° |
C23 | C24 | C29 | C25 | 178.2° | 179.7° |
C23 | C24 | C29 | C28 | 178.3° | 180.0° |
C23 | C24 | C25 | C26 | 178.5° | 179.9° |
C23 | C24 | C29 | H3 | 1.7° | 0.0° |
C23 | C24 | C25 | H5 | 1.5° | 0.0° |
C24 | C23 | H6 | H7 | 117.2° | 120.0° |
C24 | C23 | N22 | H28 | 43.3° | 0.0° |
C24 | C29 | C28 | H3 | 180.0° | 180.0° |
C24 | C29 | C28 | C27 | 0.2° | 0.1° |
C29 | C24 | C25 | C26 | 0.3° | 0.4° |
C24 | C29 | C28 | H2 | 179.8° | 180.0° |
C29 | C24 | C25 | H5 | 179.7° | 179.7° |
C29 | C24 | C23 | H6 | 176.3° | 150.0° |
C29 | C24 | C23 | H7 | 58.1° | 30.0° |
C25 | C24 | C29 | C28 | 0.1° | 0.3° |
C24 | C25 | C26 | H5 | 180.0° | 179.9° |
C24 | C25 | C26 | C27 | 0.3° | 0.1° |
C25 | C24 | C29 | H3 | 179.9° | 179.7° |
C24 | C25 | C26 | H4 | 179.7° | 179.9° |
C25 | C24 | C23 | H6 | 1.8° | 30.3° |
C25 | C24 | C23 | H7 | 120.0° | 150.3° |
C29 | C28 | C27 | H2 | 180.0° | 179.9° |
C29 | C28 | C27 | C26 | 0.3° | 0.4° |
C29 | C28 | C27 | H1 | 179.7° | 180.0° |
C28 | C27 | C26 | C25 | 0.1° | 0.3° |
C28 | C27 | C26 | H1 | 180.0° | 179.6° |
C27 | C28 | C29 | H3 | 179.8° | 180.0° |
C28 | C27 | C26 | H4 | 179.9° | 179.7° |
C25 | C26 | C27 | H4 | 180.0° | 180.0° |
C25 | C26 | C27 | H1 | 179.9° | 180.0° |
C26 | C27 | C28 | H2 | 179.7° | 179.7° |
C27 | C26 | C25 | H5 | 179.8° | 180.0° |
H1 | C27 | C28 | H2 | 0.3° | 0.0° |
H1 | C27 | C26 | H4 | 0.1° | 0.1° |
H2 | C28 | C29 | H3 | 0.2° | 0.0° |
H4 | C26 | C25 | H5 | 0.2° | 0.0° |
H6 | C23 | N22 | H28 | 77.7° | 120.0° |
H7 | C23 | N22 | H28 | 164.2° | 120.0° |
H9 | C17 | C18 | H10 | 0.7° | 0.0° |
H10 | C18 | C19 | H11 | 0.8° | 0.0° |
H18 | C10 | C12 | H22 | 64.2° | 174.8° |
H18 | C10 | C12 | H23 | 55.8° | 54.9° |
H18 | C10 | C12 | H24 | 175.8° | 65.2° |
H18 | C10 | C13 | H25 | 65.1° | 60.0° |
H18 | C10 | C13 | H26 | 174.9° | 60.0° |
H18 | C10 | C13 | H27 | 55.0° | 180.0° |
H19 | C11 | H20 | H21 | 120.0° | 120.0° |
H22 | C12 | H23 | H24 | 120.0° | 120.0° |
H25 | C13 | H26 | H27 | 120.0° | 119.9° |