D22
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C8 | N9 | sing | 1.47Å | 1.45Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C10 | N9 | sing | 1.47Å | 1.45Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C16 | C15 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.53Å | 1.52Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
C13 | C12 | sing | 1.53Å | 1.52Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C17 | H17B | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
N9 | HN9 | sing | 1.01Å | 1.00Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | C1 | 110.1° | 109.5° |
C2 | C3 | C4 | 109.9° | 109.5° |
C3 | C2 | H2 | 109.3° | 109.5° |
C3 | C2 | H2A | 109.1° | 109.5° |
C2 | C3 | H3 | 109.3° | 109.5° |
C2 | C3 | H3A | 109.2° | 109.4° |
C1 | C2 | H2 | 109.2° | 109.5° |
C1 | C2 | H2A | 109.1° | 109.4° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H1A | 109.5° | 109.4° |
C2 | C1 | H1B | 109.4° | 109.4° |
C3 | C4 | C5 | 109.7° | 109.4° |
C4 | C3 | H3 | 109.3° | 109.5° |
C4 | C3 | H3A | 109.2° | 109.5° |
C3 | C4 | H4 | 109.4° | 109.5° |
C3 | C4 | H4A | 109.4° | 109.4° |
C4 | C5 | C6 | 110.5° | 109.4° |
C5 | C4 | H4 | 109.4° | 109.5° |
C5 | C4 | H4A | 109.3° | 109.5° |
C4 | C5 | H5 | 109.2° | 109.5° |
C4 | C5 | H5A | 108.9° | 109.5° |
C5 | C6 | C7 | 109.7° | 109.5° |
C6 | C5 | H5 | 109.1° | 109.5° |
C6 | C5 | H5A | 108.9° | 109.5° |
C5 | C6 | H6 | 109.4° | 109.5° |
C5 | C6 | H6A | 109.4° | 109.5° |
C6 | C7 | C8 | 110.0° | 109.5° |
C7 | C6 | H6 | 109.4° | 109.4° |
C7 | C6 | H6A | 109.3° | 109.5° |
C6 | C7 | H7 | 109.3° | 109.4° |
C6 | C7 | H7A | 109.2° | 109.5° |
C7 | C8 | N9 | 111.7° | 109.5° |
C8 | C7 | H7 | 109.3° | 109.5° |
C8 | C7 | H7A | 109.2° | 109.5° |
C7 | C8 | H8 | 108.7° | 109.5° |
C7 | C8 | H8A | 108.2° | 109.5° |
C8 | N9 | C10 | 120.2° | 111.0° |
N9 | C8 | H8 | 108.8° | 109.4° |
N9 | C8 | H8A | 108.3° | 109.5° |
C8 | N9 | HN9 | 106.1° | 111.0° |
C11 | C10 | N9 | 112.6° | 109.5° |
C10 | C11 | C12 | 110.9° | 109.5° |
C11 | C10 | H10 | 108.4° | 109.5° |
C11 | C10 | H10A | 107.7° | 109.5° |
C10 | C11 | H11 | 109.0° | 109.5° |
C10 | C11 | H11A | 108.7° | 109.5° |
N9 | C10 | H10 | 108.4° | 109.5° |
N9 | C10 | H10A | 107.7° | 109.4° |
C10 | N9 | HN9 | 106.0° | 111.0° |
C17 | C16 | C15 | 111.2° | 109.5° |
C16 | C17 | H17 | 109.5° | 109.5° |
C16 | C17 | H17A | 109.5° | 109.4° |
C16 | C17 | H17B | 109.5° | 109.4° |
C17 | C16 | H16 | 108.9° | 109.5° |
C17 | C16 | H16A | 108.5° | 109.4° |
C16 | C15 | C14 | 111.4° | 109.5° |
C15 | C16 | H16 | 108.9° | 109.5° |
C15 | C16 | H16A | 108.5° | 109.5° |
C16 | C15 | H15 | 108.9° | 109.4° |
C16 | C15 | H15A | 108.4° | 109.5° |
C15 | C14 | C13 | 111.2° | 109.4° |
C14 | C15 | H15 | 108.8° | 109.5° |
C14 | C15 | H15A | 108.4° | 109.5° |
C15 | C14 | H14 | 108.9° | 109.4° |
C15 | C14 | H14A | 108.5° | 109.5° |
C14 | C13 | C12 | 111.8° | 109.4° |
C13 | C14 | H14 | 108.9° | 109.5° |
C13 | C14 | H14A | 108.5° | 109.5° |
C14 | C13 | H13 | 108.7° | 109.5° |
C14 | C13 | H13A | 108.2° | 109.5° |
C13 | C12 | C11 | 110.0° | 109.5° |
C12 | C13 | H13 | 108.7° | 109.5° |
C12 | C13 | H13A | 108.2° | 109.5° |
C13 | C12 | H12 | 109.3° | 109.5° |
C13 | C12 | H12A | 109.2° | 109.5° |
C11 | C12 | H12 | 109.3° | 109.5° |
C11 | C12 | H12A | 109.2° | 109.4° |
C12 | C11 | H11 | 109.0° | 109.4° |
C12 | C11 | H11A | 108.7° | 109.5° |
H2 | C2 | H2A | 110.0° | 109.4° |
H3 | C3 | H3A | 109.9° | 109.4° |
H4 | C4 | H4A | 109.6° | 109.5° |
H5 | C5 | H5A | 110.2° | 109.5° |
H6 | C6 | H6A | 109.6° | 109.4° |
H7 | C7 | H7A | 109.9° | 109.4° |
H8 | C8 | H8A | 111.2° | 109.5° |
H10 | C10 | H10A | 112.0° | 109.5° |
H17 | C17 | H17A | 109.5° | 109.5° |
H17 | C17 | H17B | 109.5° | 109.5° |
H17A | C17 | H17B | 109.5° | 109.5° |
H16 | C16 | H16A | 110.8° | 109.4° |
H15 | C15 | H15A | 111.0° | 109.4° |
H14 | C14 | H14A | 110.8° | 109.5° |
H13 | C13 | H13A | 111.3° | 109.5° |
H12 | C12 | H12A | 109.9° | 109.4° |
H11 | C11 | H11A | 110.6° | 109.4° |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.4° | 109.5° |
H1A | C1 | H1B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | C1 | H2 | 120.0° | 120.1° |
C3 | C2 | C1 | H2A | 119.7° | 120.0° |
C2 | C3 | C4 | H3 | 120.0° | 120.0° |
C2 | C3 | C4 | H3A | 119.8° | 120.0° |
C2 | C3 | C4 | C5 | 79.1° | 180.0° |
C3 | C2 | H2 | H2A | 119.7° | 120.0° |
C2 | C3 | H3 | H3A | 119.8° | 119.9° |
C2 | C3 | C4 | H4 | 40.9° | 60.0° |
C2 | C3 | C4 | H4A | 161.0° | 60.0° |
C3 | C2 | C1 | H1 | 95.5° | 180.0° |
C3 | C2 | C1 | H1A | 24.5° | 60.0° |
C3 | C2 | C1 | H1B | 144.5° | 60.0° |
C1 | C2 | C3 | C4 | 147.4° | 180.0° |
C1 | C2 | H2 | H2A | 119.7° | 119.9° |
C1 | C2 | C3 | H3 | 27.5° | 60.0° |
C1 | C2 | C3 | H3A | 92.8° | 60.0° |
C2 | C1 | H1 | H1A | 120.0° | 120.0° |
C2 | C1 | H1 | H1B | 120.0° | 120.0° |
C2 | C1 | H1A | H1B | 120.0° | 119.9° |
C3 | C4 | C5 | H4 | 120.0° | 120.0° |
C3 | C4 | C5 | H4A | 119.9° | 119.9° |
C3 | C4 | C5 | C6 | 110.3° | 180.0° |
C4 | C3 | C2 | H2 | 27.4° | 60.0° |
C4 | C3 | C2 | H2A | 92.9° | 60.0° |
C4 | C3 | H3 | H3A | 119.8° | 120.0° |
C3 | C4 | H4 | H4A | 119.9° | 120.0° |
C3 | C4 | C5 | H5 | 9.7° | 60.0° |
C3 | C4 | C5 | H5A | 130.1° | 60.0° |
C4 | C5 | C6 | H5 | 120.0° | 120.0° |
C4 | C5 | C6 | H5A | 119.6° | 120.0° |
C4 | C5 | C6 | C7 | 173.5° | 180.0° |
C5 | C4 | C3 | H3 | 160.9° | 60.0° |
C5 | C4 | C3 | H3A | 40.7° | 60.0° |
C5 | C4 | H4 | H4A | 119.9° | 120.1° |
C4 | C5 | H5 | H5A | 119.6° | 120.0° |
C4 | C5 | C6 | H6 | 66.5° | 60.0° |
C4 | C5 | C6 | H6A | 53.6° | 60.0° |
C5 | C6 | C7 | H6 | 120.0° | 120.0° |
C5 | C6 | C7 | H6A | 119.9° | 120.1° |
C5 | C6 | C7 | C8 | 143.0° | 180.0° |
C6 | C5 | C4 | H4 | 129.7° | 60.1° |
C6 | C5 | C4 | H4A | 9.6° | 60.0° |
C6 | C5 | H5 | H5A | 119.6° | 120.0° |
C5 | C6 | H6 | H6A | 119.9° | 120.0° |
C5 | C6 | C7 | H7 | 97.0° | 60.0° |
C5 | C6 | C7 | H7A | 23.2° | 59.9° |
C6 | C7 | C8 | H7 | 120.0° | 120.0° |
C6 | C7 | C8 | H7A | 119.8° | 120.1° |
C6 | C7 | C8 | N9 | 176.9° | 180.0° |
C7 | C6 | C5 | H5 | 53.5° | 60.0° |
C7 | C6 | C5 | H5A | 67.0° | 60.0° |
C7 | C6 | H6 | H6A | 119.9° | 120.0° |
C6 | C7 | H7 | H7A | 119.8° | 120.0° |
C6 | C7 | C8 | H8 | 56.9° | 60.0° |
C6 | C7 | C8 | H8A | 64.0° | 60.0° |
C7 | C8 | N9 | H8 | 120.0° | 120.0° |
C7 | C8 | N9 | H8A | 119.1° | 120.0° |
C7 | C8 | N9 | C10 | 96.7° | 180.0° |
C8 | C7 | C6 | H6 | 23.0° | 60.0° |
C8 | C7 | C6 | H6A | 97.1° | 59.9° |
C8 | C7 | H7 | H7A | 119.8° | 120.0° |
C7 | C8 | H8 | H8A | 119.1° | 120.0° |
C7 | C8 | N9 | HN9 | 23.3° | 56.1° |
C8 | N9 | C10 | C11 | 72.1° | 180.0° |
C8 | N9 | C10 | HN9 | 120.0° | 123.9° |
N9 | C8 | C7 | H7 | 63.1° | 60.0° |
N9 | C8 | C7 | H7A | 57.1° | 60.0° |
N9 | C8 | H8 | H8A | 119.1° | 120.0° |
C8 | N9 | C10 | H10 | 47.9° | 60.0° |
C8 | N9 | C10 | H10A | 169.3° | 60.0° |
C11 | C10 | N9 | H10 | 120.0° | 120.0° |
C11 | C10 | N9 | H10A | 118.6° | 120.0° |
C10 | C11 | C12 | C13 | 177.3° | 180.0° |
C10 | C11 | C12 | H11 | 120.0° | 120.0° |
C10 | C11 | C12 | H11A | 119.4° | 120.1° |
C11 | C10 | H10 | H10A | 118.7° | 120.0° |
C10 | C11 | C12 | H12 | 62.7° | 59.9° |
C10 | C11 | C12 | H12A | 57.5° | 60.0° |
C10 | C11 | H11 | H11A | 119.4° | 120.0° |
C11 | C10 | N9 | HN9 | 47.9° | 56.1° |
N9 | C10 | C11 | C12 | 55.8° | 180.0° |
C10 | N9 | C8 | H8 | 143.3° | 60.0° |
C10 | N9 | C8 | H8A | 22.3° | 60.0° |
N9 | C10 | H10 | H10A | 118.7° | 120.0° |
N9 | C10 | C11 | H11 | 175.7° | 60.0° |
N9 | C10 | C11 | H11A | 63.6° | 60.0° |
C17 | C16 | C15 | H16 | 120.0° | 120.0° |
C17 | C16 | C15 | H16A | 119.3° | 120.0° |
C17 | C16 | C15 | C14 | 171.8° | 180.0° |
C16 | C17 | H17 | H17A | 120.0° | 120.0° |
C16 | C17 | H17 | H17B | 120.0° | 120.0° |
C16 | C17 | H17A | H17B | 120.0° | 119.9° |
C17 | C16 | H16 | H16A | 119.3° | 119.9° |
C17 | C16 | C15 | H15 | 68.2° | 60.0° |
C17 | C16 | C15 | H15A | 52.6° | 60.0° |
C16 | C15 | C14 | H15 | 120.0° | 120.0° |
C16 | C15 | C14 | H15A | 119.2° | 120.0° |
C16 | C15 | C14 | C13 | 165.4° | 180.0° |
C15 | C16 | C17 | H17 | 127.1° | 180.0° |
C15 | C16 | C17 | H17A | 7.1° | 60.0° |
C15 | C16 | C17 | H17B | 112.9° | 60.0° |
C15 | C16 | H16 | H16A | 119.3° | 120.0° |
C16 | C15 | H15 | H15A | 119.2° | 120.0° |
C16 | C15 | C14 | H14 | 45.4° | 60.0° |
C16 | C15 | C14 | H14A | 75.3° | 60.0° |
C15 | C14 | C13 | H14 | 120.0° | 119.9° |
C15 | C14 | C13 | H14A | 119.3° | 120.0° |
C15 | C14 | C13 | C12 | 87.5° | 180.0° |
C14 | C15 | C16 | H16 | 51.8° | 60.0° |
C14 | C15 | C16 | H16A | 68.9° | 60.0° |
C14 | C15 | H15 | H15A | 119.2° | 120.1° |
C15 | C14 | H14 | H14A | 119.3° | 120.0° |
C15 | C14 | C13 | H13 | 32.5° | 60.0° |
C15 | C14 | C13 | H13A | 153.5° | 60.0° |
C14 | C13 | C12 | H13 | 120.0° | 120.0° |
C14 | C13 | C12 | H13A | 119.0° | 120.0° |
C14 | C13 | C12 | C11 | 162.9° | 180.0° |
C13 | C14 | C15 | H15 | 74.5° | 60.0° |
C13 | C14 | C15 | H15A | 46.2° | 60.0° |
C13 | C14 | H14 | H14A | 119.3° | 120.1° |
C14 | C13 | H13 | H13A | 119.0° | 120.0° |
C14 | C13 | C12 | H12 | 77.1° | 60.0° |
C14 | C13 | C12 | H12A | 43.2° | 60.0° |
C13 | C12 | C11 | H12 | 120.0° | 120.1° |
C13 | C12 | C11 | H12A | 119.8° | 120.0° |
C12 | C13 | C14 | H14 | 152.5° | 60.0° |
C12 | C13 | C14 | H14A | 31.8° | 60.1° |
C12 | C13 | H13 | H13A | 119.1° | 120.0° |
C13 | C12 | H12 | H12A | 119.8° | 120.0° |
C13 | C12 | C11 | H11 | 62.7° | 60.0° |
C13 | C12 | C11 | H11A | 57.9° | 59.9° |
C12 | C11 | C10 | H10 | 175.7° | 60.0° |
C12 | C11 | C10 | H10A | 62.9° | 60.0° |
C11 | C12 | C13 | H13 | 42.9° | 60.0° |
C11 | C12 | C13 | H13A | 78.1° | 60.0° |
C11 | C12 | H12 | H12A | 119.8° | 119.9° |
C12 | C11 | H11 | H11A | 119.4° | 120.0° |
H2 | C2 | C3 | H3 | 92.5° | 60.1° |
H2 | C2 | C3 | H3A | 147.2° | 180.0° |
H2 | C2 | C1 | H1 | 144.5° | 59.9° |
H2 | C2 | C1 | H1A | 95.5° | 180.0° |
H2 | C2 | C1 | H1B | 24.5° | 60.1° |
H2A | C2 | C3 | H3 | 147.2° | 179.9° |
H2A | C2 | C3 | H3A | 26.9° | 60.0° |
H2A | C2 | C1 | H1 | 24.2° | 60.0° |
H2A | C2 | C1 | H1A | 144.2° | 60.1° |
H2A | C2 | C1 | H1B | 95.8° | 180.0° |
H3 | C3 | C4 | H4 | 79.1° | 180.0° |
H3 | C3 | C4 | H4A | 41.0° | 60.0° |
H3A | C3 | C4 | H4 | 160.7° | 60.0° |
H3A | C3 | C4 | H4A | 79.2° | 180.0° |
H4 | C4 | C5 | H5 | 110.3° | 179.9° |
H4 | C4 | C5 | H5A | 10.1° | 60.0° |
H4A | C4 | C5 | H5 | 129.6° | 60.0° |
H4A | C4 | C5 | H5A | 110.0° | 179.9° |
H5 | C5 | C6 | H6 | 173.5° | NaN° |
H5 | C5 | C6 | H6A | 66.4° | 60.0° |
H5A | C5 | C6 | H6 | 53.1° | 60.0° |
H5A | C5 | C6 | H6A | 173.1° | 180.0° |
H6 | C6 | C7 | H7 | 143.0° | 180.0° |
H6 | C6 | C7 | H7A | 96.8° | 60.1° |
H6A | C6 | C7 | H7 | 22.9° | 60.1° |
H6A | C6 | C7 | H7A | 143.2° | NaN° |
H7 | C7 | C8 | H8 | 176.9° | 180.0° |
H7 | C7 | C8 | H8A | 56.0° | 60.0° |
H7A | C7 | C8 | H8 | 62.9° | 60.0° |
H7A | C7 | C8 | H8A | 176.2° | 180.0° |
H8 | C8 | N9 | HN9 | 96.7° | 176.1° |
H8A | C8 | N9 | HN9 | 142.3° | 63.9° |
H10 | C10 | C11 | H11 | 64.3° | 60.0° |
H10 | C10 | C11 | H11A | 56.3° | 180.0° |
H10 | C10 | N9 | HN9 | 167.9° | 63.9° |
H10A | C10 | C11 | H11 | 57.1° | 180.0° |
H10A | C10 | C11 | H11A | 177.7° | 60.0° |
H10A | C10 | N9 | HN9 | 70.7° | 176.1° |
H17 | C17 | H17A | H17B | 120.0° | 120.1° |
H17 | C17 | C16 | H16 | 7.1° | 59.9° |
H17 | C17 | C16 | H16A | 113.6° | 60.0° |
H17A | C17 | C16 | H16 | 112.9° | 60.1° |
H17A | C17 | C16 | H16A | 126.4° | 180.0° |
H17B | C17 | C16 | H16 | 127.1° | 180.0° |
H17B | C17 | C16 | H16A | 6.4° | 60.1° |
H16 | C16 | C15 | H15 | 171.8° | 180.0° |
H16 | C16 | C15 | H15A | 67.4° | 60.1° |
H16A | C16 | C15 | H15 | 51.1° | 60.0° |
H16A | C16 | C15 | H15A | 171.9° | 179.9° |
H15 | C15 | C14 | H14 | 165.4° | 180.0° |
H15 | C15 | C14 | H14A | 44.7° | 60.0° |
H15A | C15 | C14 | H14 | 73.8° | 60.0° |
H15A | C15 | C14 | H14A | 165.5° | 180.0° |
H14 | C14 | C13 | H13 | 87.5° | 179.9° |
H14 | C14 | C13 | H13A | 33.5° | 60.0° |
H14A | C14 | C13 | H13 | 151.8° | 60.0° |
H14A | C14 | C13 | H13A | 87.2° | 179.9° |
H13 | C13 | C12 | H12 | 162.9° | 180.0° |
H13 | C13 | C12 | H12A | 76.9° | 60.0° |
H13A | C13 | C12 | H12 | 42.0° | 60.0° |
H13A | C13 | C12 | H12A | 162.2° | NaN° |
H12 | C12 | C11 | H11 | 57.3° | 60.1° |
H12 | C12 | C11 | H11A | 177.9° | NaN° |
H12A | C12 | C11 | H11 | 177.5° | 180.0° |
H12A | C12 | C11 | H11A | 61.9° | 60.1° |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |