0NI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.47Å | 1.47Å | |
C9 | N | sing | 1.38Å | 1.39Å | |
O | C3 | doub | 1.22Å | 1.23Å | |
C3 | C2 | sing | 1.42Å | 1.47Å | |
N | C1 | sing | 1.36Å | 1.38Å | |
C13 | C12 | sing | 1.51Å | 1.50Å | |
C18 | C17 | sing | 1.51Å | 1.50Å | |
C1 | C2 | doub | 1.35Å | 1.36Å | |
C1 | C | sing | 1.51Å | 1.49Å | |
C2 | C10 | sing | 1.51Å | 1.51Å | |
C15 | C16 | sing | 1.51Å | 1.50Å | |
C15 | C14 | sing | 1.53Å | 1.54Å | |
C17 | C19 | sing | 1.51Å | 1.51Å | |
C17 | C16 | doub | 1.31Å | 1.33Å | |
C12 | C11 | doub | 1.31Å | 1.33Å | |
C12 | C14 | sing | 1.51Å | 1.51Å | |
C19 | C20 | sing | 1.53Å | 1.54Å | |
C11 | C10 | sing | 1.51Å | 1.50Å | |
C20 | C21 | sing | 1.51Å | 1.50Å | |
C21 | C22 | doub | 1.31Å | 1.32Å | |
C24 | C22 | sing | 1.51Å | 1.50Å | |
C22 | C23 | sing | 1.51Å | 1.50Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
C19 | H23 | sing | 1.09Å | 1.10Å | |
C20 | H25 | sing | 1.09Å | 1.10Å | |
C20 | H26 | sing | 1.09Å | 1.10Å | |
C21 | H27 | sing | 1.08Å | 1.08Å | |
C23 | H30 | sing | 1.09Å | 1.10Å | |
C23 | H31 | sing | 1.09Å | 1.10Å | |
C23 | H32 | sing | 1.09Å | 1.10Å | |
C24 | H33 | sing | 1.09Å | 1.10Å | |
C24 | H34 | sing | 1.09Å | 1.10Å | |
C24 | H35 | sing | 1.09Å | 1.10Å | |
C5 | H36 | sing | 1.08Å | 1.08Å | |
C6 | H37 | sing | 1.08Å | 1.08Å | |
C7 | H38 | sing | 1.08Å | 1.08Å | |
C8 | H39 | sing | 1.08Å | 1.08Å | |
N | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | C6 | C5 | 120.4° | 120.5° |
C6 | C7 | C8 | 120.5° | 120.7° |
C7 | C6 | H37 | 119.8° | 119.8° |
C6 | C7 | H38 | 119.8° | 119.7° |
C6 | C5 | C4 | 120.1° | 119.7° |
C6 | C5 | H36 | 120.0° | 120.2° |
C5 | C6 | H37 | 119.7° | 119.7° |
C7 | C8 | C9 | 119.8° | 119.7° |
C8 | C7 | H38 | 119.8° | 119.6° |
C7 | C8 | H39 | 120.1° | 120.2° |
C5 | C4 | C9 | 119.3° | 120.0° |
C5 | C4 | C3 | 120.6° | 121.5° |
C4 | C5 | H36 | 119.9° | 120.1° |
C8 | C9 | C4 | 119.9° | 119.3° |
C8 | C9 | N | 120.7° | 121.2° |
C9 | C8 | H39 | 120.1° | 120.1° |
C9 | C4 | C3 | 120.1° | 118.5° |
C4 | C9 | N | 119.4° | 119.5° |
C4 | C3 | O | 122.1° | 121.2° |
C4 | C3 | C2 | 116.7° | 117.7° |
C9 | N | C1 | 122.0° | 121.6° |
C9 | N | H24 | 119.0° | 119.2° |
O | C3 | C2 | 121.2° | 121.1° |
C3 | C2 | C1 | 120.1° | 120.1° |
C3 | C2 | C10 | 118.1° | 119.9° |
N | C1 | C2 | 121.7° | 122.5° |
N | C1 | C | 113.1° | 118.8° |
C1 | N | H24 | 119.0° | 119.2° |
C13 | C12 | C11 | 123.7° | 120.0° |
C13 | C12 | C14 | 115.3° | 120.0° |
C12 | C13 | H9 | 109.5° | 109.5° |
C12 | C13 | H10 | 109.5° | 109.5° |
C12 | C13 | H11 | 109.5° | 109.4° |
C18 | C17 | C19 | 115.4° | 120.0° |
C18 | C17 | C16 | 123.7° | 120.0° |
C17 | C18 | H19 | 109.5° | 109.5° |
C17 | C18 | H20 | 109.5° | 109.5° |
C17 | C18 | H21 | 109.5° | 109.5° |
C2 | C1 | C | 125.2° | 118.7° |
C1 | C2 | C10 | 121.8° | 120.0° |
C1 | C | H1 | 109.5° | 109.5° |
C1 | C | H2 | 109.5° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
C2 | C10 | C11 | 111.5° | 109.5° |
C2 | C10 | H4 | 109.0° | 109.5° |
C2 | C10 | H5 | 108.9° | 109.5° |
C16 | C15 | C14 | 111.6° | 109.5° |
C15 | C16 | C17 | 127.7° | 120.0° |
C16 | C15 | H14 | 108.9° | 109.4° |
C16 | C15 | H15 | 108.9° | 109.5° |
C15 | C16 | H16 | 116.1° | 120.0° |
C15 | C14 | C12 | 113.0° | 109.4° |
C15 | C14 | H12 | 108.6° | 109.5° |
C15 | C14 | H13 | 108.6° | 109.5° |
C14 | C15 | H14 | 109.0° | 109.5° |
C14 | C15 | H15 | 109.0° | 109.5° |
C19 | C17 | C16 | 121.0° | 120.0° |
C17 | C19 | C20 | 112.9° | 109.5° |
C17 | C19 | H22 | 108.6° | 109.5° |
C17 | C19 | H23 | 108.6° | 109.5° |
C17 | C16 | H16 | 116.2° | 120.0° |
C11 | C12 | C14 | 120.9° | 120.0° |
C12 | C11 | C10 | 126.5° | 120.0° |
C12 | C11 | H6 | 116.7° | 120.0° |
C12 | C14 | H12 | 108.6° | 109.5° |
C12 | C14 | H13 | 108.6° | 109.5° |
C19 | C20 | C21 | 111.4° | 109.5° |
C20 | C19 | H22 | 108.6° | 109.5° |
C20 | C19 | H23 | 108.6° | 109.4° |
C19 | C20 | H25 | 109.0° | 109.5° |
C19 | C20 | H26 | 109.0° | 109.4° |
C11 | C10 | H4 | 109.0° | 109.5° |
C11 | C10 | H5 | 109.0° | 109.5° |
C10 | C11 | H6 | 116.7° | 120.0° |
C20 | C21 | C22 | 128.0° | 120.0° |
C21 | C20 | H25 | 109.0° | 109.5° |
C21 | C20 | H26 | 109.0° | 109.5° |
C20 | C21 | H27 | 116.0° | 120.0° |
C21 | C22 | C24 | 122.7° | 120.1° |
C21 | C22 | C23 | 122.8° | 120.0° |
C22 | C21 | H27 | 116.0° | 120.0° |
C24 | C22 | C23 | 114.5° | 120.0° |
C22 | C24 | H33 | 109.5° | 109.5° |
C22 | C24 | H34 | 109.5° | 109.5° |
C22 | C24 | H35 | 109.5° | 109.4° |
C22 | C23 | H30 | 109.5° | 109.5° |
C22 | C23 | H31 | 109.5° | 109.5° |
C22 | C23 | H32 | 109.5° | 109.4° |
H1 | C | H2 | 109.5° | 109.5° |
H1 | C | H3 | 109.4° | 109.4° |
H2 | C | H3 | 109.5° | 109.5° |
H4 | C10 | H5 | 109.4° | 109.5° |
H9 | C13 | H10 | 109.4° | 109.5° |
H9 | C13 | H11 | 109.5° | 109.4° |
H10 | C13 | H11 | 109.4° | 109.4° |
H12 | C14 | H13 | 109.5° | 109.5° |
H14 | C15 | H15 | 109.4° | 109.4° |
H19 | C18 | H20 | 109.4° | 109.5° |
H19 | C18 | H21 | 109.5° | 109.4° |
H20 | C18 | H21 | 109.4° | 109.5° |
H22 | C19 | H23 | 109.5° | 109.4° |
H25 | C20 | H26 | 109.5° | 109.4° |
H30 | C23 | H31 | 109.5° | 109.5° |
H30 | C23 | H32 | 109.5° | 109.5° |
H31 | C23 | H32 | 109.5° | 109.5° |
H33 | C24 | H34 | 109.5° | 109.5° |
H33 | C24 | H35 | 109.5° | 109.4° |
H34 | C24 | H35 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | C6 | C5 | H37 | 180.0° | 179.9° |
C6 | C7 | C8 | H38 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 0.0° | 0.1° |
C6 | C7 | C8 | C9 | 0.2° | 0.0° |
C7 | C6 | C5 | H36 | 180.0° | 180.0° |
C6 | C7 | C8 | H39 | 179.8° | 180.0° |
C5 | C6 | C7 | C8 | 0.2° | 0.1° |
C6 | C5 | C4 | H36 | 180.0° | 179.9° |
C6 | C5 | C4 | C9 | 0.1° | 0.1° |
C6 | C5 | C4 | C3 | 179.4° | 179.4° |
C5 | C6 | C7 | H38 | 179.8° | 179.9° |
C7 | C8 | C9 | H39 | 180.0° | 180.0° |
C7 | C8 | C9 | C4 | 0.1° | 0.1° |
C7 | C8 | C9 | N | 179.5° | 179.9° |
C8 | C7 | C6 | H37 | 179.8° | 180.0° |
C5 | C4 | C9 | C8 | 0.1° | 0.0° |
C5 | C4 | C9 | C3 | 179.6° | 179.5° |
C5 | C4 | C9 | N | 179.7° | 180.0° |
C5 | C4 | C3 | O | 0.3° | 0.3° |
C5 | C4 | C3 | C2 | 179.5° | 179.7° |
C4 | C5 | C6 | H37 | 180.0° | 180.0° |
C8 | C9 | C4 | N | 179.6° | 180.0° |
C8 | C9 | C4 | C3 | 179.5° | 179.5° |
C8 | C9 | N | C1 | 179.3° | 179.5° |
C9 | C8 | C7 | H38 | 179.8° | 180.0° |
C8 | C9 | N | H24 | 0.7° | 0.3° |
C9 | C4 | C3 | O | 179.9° | 179.8° |
C9 | C4 | C3 | C2 | 0.1° | 0.3° |
C4 | C9 | N | C1 | 0.3° | 0.5° |
C9 | C4 | C5 | H36 | 179.9° | 180.0° |
C4 | C9 | C8 | H39 | 179.9° | 179.9° |
C4 | C9 | N | H24 | 179.7° | 179.7° |
C3 | C4 | C9 | N | 0.1° | 0.5° |
C4 | C3 | O | C2 | 179.8° | 180.0° |
C4 | C3 | C2 | C1 | 0.1° | 0.0° |
C4 | C3 | C2 | C10 | 179.7° | 180.0° |
C3 | C4 | C5 | H36 | 0.6° | 0.5° |
C9 | N | C1 | H24 | 180.0° | 179.8° |
C9 | N | C1 | C2 | 0.2° | 0.2° |
C9 | N | C1 | C | 179.8° | 179.7° |
N | C9 | C8 | H39 | 0.5° | 0.1° |
O | C3 | C2 | C1 | 179.9° | 180.0° |
O | C3 | C2 | C10 | 0.1° | 0.0° |
C3 | C2 | C1 | N | 0.0° | 0.0° |
C3 | C2 | C1 | C10 | 179.8° | 180.0° |
C3 | C2 | C1 | C | 180.0° | 180.0° |
C3 | C2 | C10 | C11 | 78.8° | 85.0° |
C3 | C2 | C10 | H4 | 41.5° | 155.0° |
C3 | C2 | C10 | H5 | 160.8° | 35.0° |
N | C1 | C2 | C | 180.0° | 179.9° |
N | C1 | C2 | C10 | 179.8° | 180.0° |
N | C1 | C | H1 | 180.0° | 0.0° |
N | C1 | C | H2 | 60.0° | 120.0° |
N | C1 | C | H3 | 60.0° | 120.0° |
C13 | C12 | C14 | C15 | 24.8° | 87.1° |
C13 | C12 | C11 | C14 | 179.9° | 179.9° |
C13 | C12 | C11 | C10 | 130.4° | 178.8° |
C13 | C12 | C11 | H6 | 49.6° | 1.2° |
C12 | C13 | H9 | H10 | 120.0° | 120.1° |
C12 | C13 | H9 | H11 | 120.0° | 120.0° |
C12 | C13 | H10 | H11 | 120.0° | 120.0° |
C13 | C12 | C14 | H12 | 95.7° | 32.9° |
C13 | C12 | C14 | H13 | 145.4° | 152.9° |
C18 | C17 | C16 | C15 | 28.8° | 7.2° |
C18 | C17 | C19 | C16 | 179.9° | 180.0° |
C18 | C17 | C19 | C20 | 48.4° | 85.0° |
C18 | C17 | C16 | H16 | 151.1° | 172.9° |
C17 | C18 | H19 | H20 | 120.0° | 120.0° |
C17 | C18 | H19 | H21 | 120.0° | 120.0° |
C17 | C18 | H20 | H21 | 120.0° | 120.0° |
C18 | C17 | C19 | H22 | 168.9° | 35.1° |
C18 | C17 | C19 | H23 | 72.1° | 155.0° |
C1 | C2 | C10 | C11 | 101.0° | 95.0° |
C2 | C1 | C | H1 | 0.1° | 180.0° |
C2 | C1 | C | H2 | 120.0° | 60.0° |
C2 | C1 | C | H3 | 120.0° | 60.0° |
C1 | C2 | C10 | H4 | 138.7° | 25.0° |
C1 | C2 | C10 | H5 | 19.3° | 145.0° |
C2 | C1 | N | H24 | 179.8° | 180.0° |
C | C1 | C2 | C10 | 0.2° | 0.0° |
C1 | C | H1 | H2 | 120.0° | 120.0° |
C1 | C | H1 | H3 | 120.0° | 120.0° |
C1 | C | H2 | H3 | 120.0° | 120.0° |
C | C1 | N | H24 | 0.2° | 0.1° |
C2 | C10 | C11 | C12 | 98.9° | 120.0° |
C2 | C10 | C11 | H4 | 120.3° | 120.0° |
C2 | C10 | C11 | H5 | 120.3° | 120.0° |
C2 | C10 | H4 | H5 | 119.0° | 120.0° |
C2 | C10 | C11 | H6 | 81.1° | 59.9° |
C16 | C15 | C14 | H14 | 120.3° | 120.0° |
C16 | C15 | C14 | H15 | 120.3° | 120.0° |
C15 | C16 | C17 | C19 | 151.0° | 172.8° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C16 | C15 | C14 | C12 | 176.9° | 180.0° |
C16 | C15 | C14 | H12 | 62.5° | 60.0° |
C16 | C15 | C14 | H13 | 56.4° | 60.0° |
C16 | C15 | H14 | H15 | 119.0° | 119.9° |
C14 | C15 | C16 | C17 | 114.8° | 123.2° |
C15 | C14 | C12 | C11 | 155.3° | 93.0° |
C15 | C14 | C12 | H12 | 120.5° | 120.0° |
C15 | C14 | C12 | H13 | 120.5° | 120.0° |
C15 | C14 | H12 | H13 | 118.4° | 120.0° |
C14 | C15 | H14 | H15 | 119.0° | 120.0° |
C14 | C15 | C16 | H16 | 65.2° | 56.7° |
C17 | C19 | C20 | H22 | 120.5° | 120.0° |
C17 | C19 | C20 | H23 | 120.5° | 120.0° |
C17 | C19 | C20 | C21 | 178.0° | 180.0° |
C19 | C17 | C16 | H16 | 29.0° | 7.2° |
C19 | C17 | C18 | H19 | 180.0° | 94.4° |
C19 | C17 | C18 | H20 | 60.0° | 145.6° |
C19 | C17 | C18 | H21 | 60.0° | 25.5° |
C17 | C19 | H22 | H23 | 118.4° | 120.0° |
C17 | C19 | C20 | H25 | 57.7° | 60.0° |
C17 | C19 | C20 | H26 | 61.7° | 60.0° |
C16 | C17 | C19 | C20 | 131.8° | 95.0° |
C17 | C16 | C15 | H14 | 5.5° | 3.2° |
C17 | C16 | C15 | H15 | 124.8° | 116.7° |
C16 | C17 | C18 | H19 | 0.2° | 85.5° |
C16 | C17 | C18 | H20 | 120.2° | 34.5° |
C16 | C17 | C18 | H21 | 119.9° | 154.5° |
C16 | C17 | C19 | H22 | 11.2° | 145.0° |
C16 | C17 | C19 | H23 | 107.7° | 25.0° |
C12 | C11 | C10 | H6 | 180.0° | 180.0° |
C12 | C11 | C10 | H4 | 21.4° | 119.9° |
C12 | C11 | C10 | H5 | 140.8° | 0.0° |
C11 | C12 | C13 | H9 | 180.0° | 89.9° |
C11 | C12 | C13 | H10 | 60.0° | 150.0° |
C11 | C12 | C13 | H11 | 60.0° | 30.0° |
C11 | C12 | C14 | H12 | 84.2° | 147.0° |
C11 | C12 | C14 | H13 | 34.8° | 27.0° |
C14 | C12 | C11 | C10 | 49.7° | 1.2° |
C14 | C12 | C11 | H6 | 130.3° | 178.7° |
C14 | C12 | C13 | H9 | 0.1° | 90.0° |
C14 | C12 | C13 | H10 | 119.9° | 30.1° |
C14 | C12 | C13 | H11 | 120.2° | 150.0° |
C12 | C14 | H12 | H13 | 118.4° | 120.0° |
C12 | C14 | C15 | H14 | 56.6° | 60.0° |
C12 | C14 | C15 | H15 | 62.7° | 60.0° |
C19 | C20 | C21 | H25 | 120.3° | 120.0° |
C19 | C20 | C21 | H26 | 120.3° | 120.0° |
C19 | C20 | C21 | C22 | 167.6° | 119.8° |
C20 | C19 | H22 | H23 | 118.4° | 119.9° |
C19 | C20 | H25 | H26 | 119.1° | 119.9° |
C19 | C20 | C21 | H27 | 12.4° | 60.3° |
C11 | C10 | H4 | H5 | 119.1° | 120.0° |
C20 | C21 | C22 | H27 | 180.0° | 179.9° |
C20 | C21 | C22 | C24 | 133.5° | 179.1° |
C20 | C21 | C22 | C23 | 46.6° | 1.0° |
C21 | C20 | C19 | H22 | 61.5° | 60.0° |
C21 | C20 | C19 | H23 | 57.5° | 60.0° |
C21 | C20 | H25 | H26 | 119.1° | 120.0° |
C21 | C22 | C24 | C23 | 179.9° | 179.9° |
C22 | C21 | C20 | H25 | 72.1° | 0.3° |
C22 | C21 | C20 | H26 | 47.3° | 120.3° |
C21 | C22 | C23 | H30 | 180.0° | 83.9° |
C21 | C22 | C23 | H31 | 60.0° | 156.1° |
C21 | C22 | C23 | H32 | 60.0° | 36.1° |
C21 | C22 | C24 | H33 | 180.0° | 90.0° |
C21 | C22 | C24 | H34 | 60.0° | 149.9° |
C21 | C22 | C24 | H35 | 60.0° | 29.9° |
C24 | C22 | C21 | H27 | 46.5° | 1.0° |
C24 | C22 | C23 | H30 | 0.1° | 96.1° |
C24 | C22 | C23 | H31 | 120.1° | 24.0° |
C24 | C22 | C23 | H32 | 119.8° | 144.0° |
C22 | C24 | H33 | H34 | 120.0° | 120.0° |
C22 | C24 | H33 | H35 | 120.0° | 119.9° |
C22 | C24 | H34 | H35 | 120.0° | 120.0° |
C23 | C22 | C21 | H27 | 133.4° | 179.0° |
C22 | C23 | H30 | H31 | 120.0° | 120.0° |
C22 | C23 | H30 | H32 | 120.0° | 119.9° |
C22 | C23 | H31 | H32 | 120.0° | 119.9° |
C23 | C22 | C24 | H33 | 0.2° | 90.1° |
C23 | C22 | C24 | H34 | 119.9° | 30.0° |
C23 | C22 | C24 | H35 | 120.2° | 150.0° |
H1 | C | H2 | H3 | 119.9° | 120.0° |
H4 | C10 | C11 | H6 | 158.6° | 60.1° |
H5 | C10 | C11 | H6 | 39.2° | 179.9° |
H9 | C13 | H10 | H11 | 120.0° | 119.9° |
H12 | C14 | C15 | H14 | 177.1° | 180.0° |
H12 | C14 | C15 | H15 | 57.8° | 60.0° |
H13 | C14 | C15 | H14 | 63.9° | 60.0° |
H13 | C14 | C15 | H15 | 176.7° | 180.0° |
H14 | C15 | C16 | H16 | 174.5° | 176.8° |
H15 | C15 | C16 | H16 | 55.2° | 63.3° |
H19 | C18 | H20 | H21 | 120.0° | 120.0° |
H22 | C19 | C20 | H25 | 178.2° | 180.0° |
H22 | C19 | C20 | H26 | 58.8° | 60.1° |
H23 | C19 | C20 | H25 | 62.8° | 60.1° |
H23 | C19 | C20 | H26 | 177.8° | 180.0° |
H25 | C20 | C21 | H27 | 107.9° | 179.7° |
H26 | C20 | C21 | H27 | 132.7° | 59.7° |
H30 | C23 | H31 | H32 | 120.0° | 120.0° |
H33 | C24 | H34 | H35 | 120.0° | 120.0° |
H36 | C5 | C6 | H37 | 0.0° | 0.1° |
H37 | C6 | C7 | H38 | 0.2° | 0.0° |
H38 | C7 | C8 | H39 | 0.2° | 0.0° |