166
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.56Å | |
C1 | C16 | sing | 1.53Å | 1.55Å | |
C1 | H12 | sing | 1.09Å | 1.12Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.50Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.51Å | 1.55Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C5 | N6 | sing | 1.37Å | 1.33Å | |
C5 | N7 | doub | 1.29Å | 1.33Å | |
N6 | H62 | sing | 0.97Å | 1.02Å | |
N6 | H61 | sing | 0.97Å | 1.02Å | |
N7 | HN7 | sing | 0.97Å | 1.02Å | |
O8 | C15 | doub | 1.21Å | 1.20Å | |
O8A | C15 | sing | 1.34Å | 1.25Å | |
O8A | H8A | sing | 0.97Å | 0.95Å | |
O9 | C13 | sing | 1.43Å | 1.43Å | |
O9 | H9 | sing | 0.97Å | 0.95Å | |
C10 | C12 | sing | 1.51Å | 1.56Å | |
C10 | C13 | sing | 1.54Å | 1.56Å | |
C10 | C16 | sing | 1.53Å | 1.59Å | |
C10 | H10 | sing | 1.09Å | 1.11Å | |
C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | C14 | sing | 1.51Å | 1.51Å | |
C11 | C39 | sing | 1.39Å | 1.37Å | Aromatic |
C12 | C36 | sing | 1.38Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.54Å | 1.53Å | |
C13 | H13 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.12Å | |
C14 | H141 | sing | 1.09Å | 1.12Å | |
C36 | C37 | doub | 1.39Å | 1.42Å | Aromatic |
C36 | H36 | sing | 1.08Å | 1.10Å | |
C37 | C38 | sing | 1.39Å | 1.40Å | Aromatic |
C37 | C43 | sing | 1.48Å | 1.53Å | Aromatic |
C38 | C39 | doub | 1.38Å | 1.37Å | Aromatic |
C38 | H38 | sing | 1.08Å | 1.10Å | |
C39 | H39 | sing | 1.08Å | 1.10Å | |
C43 | C44 | doub | 1.39Å | 1.41Å | Aromatic |
C43 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C44 | C45 | sing | 1.38Å | 1.39Å | Aromatic |
C44 | H44 | sing | 1.08Å | 1.10Å | |
C45 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
C45 | H45 | sing | 1.08Å | 1.10Å | |
C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | O54 | sing | 1.36Å | 1.37Å | |
C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8 | H8 | sing | 1.08Å | 1.10Å | |
O54 | H54 | sing | 0.97Å | 0.95Å | |
C16 | C15 | sing | 1.51Å | 1.59Å | |
C16 | H16 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C16 | 115.4° | 109.5° |
C2 | C1 | H12 | 110.0° | 109.4° |
C2 | C1 | H11 | 110.1° | 109.5° |
C1 | C2 | C3 | 114.7° | 109.5° |
C1 | C2 | H22 | 110.2° | 109.4° |
C1 | C2 | H21 | 110.3° | 109.6° |
C16 | C1 | H12 | 110.0° | 109.4° |
C16 | C1 | H11 | 110.1° | 109.5° |
C1 | C16 | C10 | 120.9° | 109.5° |
C1 | C16 | C15 | 108.6° | 109.5° |
C1 | C16 | H16 | 101.9° | 109.4° |
H12 | C1 | H11 | 100.1° | 109.5° |
C3 | C2 | H22 | 110.3° | 109.4° |
C3 | C2 | H21 | 110.3° | 109.5° |
C2 | C3 | C4 | 113.3° | 109.5° |
C2 | C3 | H32 | 110.8° | 109.4° |
C2 | C3 | H31 | 110.8° | 109.5° |
H22 | C2 | H21 | 100.0° | 109.4° |
C4 | C3 | H32 | 110.8° | 109.5° |
C4 | C3 | H31 | 110.8° | 109.5° |
C3 | C4 | C5 | 113.2° | 109.5° |
C3 | C4 | H42 | 110.9° | 109.5° |
C3 | C4 | H41 | 110.9° | 109.5° |
H32 | C3 | H31 | 99.5° | 109.4° |
C5 | C4 | H42 | 110.8° | 109.5° |
C5 | C4 | H41 | 110.8° | 109.5° |
C4 | C5 | N6 | 122.9° | 120.0° |
C4 | C5 | N7 | 120.9° | 120.0° |
H42 | C4 | H41 | 99.4° | 109.4° |
N6 | C5 | N7 | 116.2° | 120.0° |
C5 | N6 | H62 | 122.9° | 120.0° |
C5 | N6 | H61 | 107.4° | 120.0° |
C5 | N7 | HN7 | 59.3° | 120.0° |
H62 | N6 | H61 | 107.4° | 120.0° |
O8 | C15 | O8A | 118.8° | 120.0° |
O8 | C15 | C16 | 118.4° | 119.9° |
C15 | O8A | H8A | 118.8° | 120.1° |
O8A | C15 | C16 | 122.7° | 120.1° |
C13 | O9 | H9 | 112.9° | 106.8° |
O9 | C13 | C10 | 112.9° | 110.8° |
O9 | C13 | C14 | 106.4° | 111.0° |
O9 | C13 | H13 | 108.2° | 110.7° |
C12 | C10 | C13 | 104.6° | 105.3° |
C12 | C10 | C16 | 132.9° | 110.4° |
C12 | C10 | H10 | 95.9° | 110.4° |
C10 | C12 | C11 | 106.7° | 109.6° |
C10 | C12 | C36 | 134.8° | 130.5° |
C13 | C10 | C16 | 110.8° | 110.3° |
C13 | C10 | H10 | 127.1° | 110.3° |
C10 | C13 | C14 | 106.2° | 102.4° |
C10 | C13 | H13 | 108.5° | 110.9° |
C16 | C10 | H10 | 86.9° | 110.2° |
C10 | C16 | C15 | 109.8° | 109.6° |
C10 | C16 | H16 | 100.5° | 109.4° |
C12 | C11 | C14 | 114.0° | 109.8° |
C12 | C11 | C39 | 123.9° | 120.0° |
C11 | C12 | C36 | 117.9° | 119.9° |
C14 | C11 | C39 | 122.1° | 130.2° |
C11 | C14 | C13 | 104.9° | 105.2° |
C11 | C14 | H142 | 113.9° | 110.3° |
C11 | C14 | H141 | 113.9° | 110.3° |
C11 | C39 | C38 | 118.2° | 120.4° |
C11 | C39 | H39 | 121.2° | 119.8° |
C12 | C36 | C37 | 118.9° | 120.2° |
C12 | C36 | H36 | 120.2° | 119.8° |
C14 | C13 | H13 | 114.7° | 110.8° |
C13 | C14 | H142 | 114.0° | 110.3° |
C13 | C14 | H141 | 114.0° | 110.3° |
H142 | C14 | H141 | 96.5° | 110.4° |
C37 | C36 | H36 | 120.9° | 119.9° |
C36 | C37 | C38 | 119.5° | 119.7° |
C36 | C37 | C43 | 125.5° | 120.2° |
C38 | C37 | C43 | 115.0° | 120.1° |
C37 | C38 | C39 | 121.4° | 119.8° |
C37 | C38 | H38 | 120.5° | 120.1° |
C37 | C43 | C44 | 119.8° | 120.1° |
C37 | C43 | C8 | 123.7° | 120.0° |
C39 | C38 | H38 | 118.1° | 120.1° |
C38 | C39 | H39 | 120.6° | 119.8° |
C44 | C43 | C8 | 116.5° | 119.9° |
C43 | C44 | C45 | 122.9° | 120.0° |
C43 | C44 | H44 | 119.3° | 120.0° |
C43 | C8 | C7 | 120.8° | 119.9° |
C43 | C8 | H8 | 119.3° | 120.0° |
C45 | C44 | H44 | 117.7° | 120.0° |
C44 | C45 | C6 | 119.4° | 120.1° |
C44 | C45 | H45 | 120.8° | 120.0° |
C6 | C45 | H45 | 119.8° | 119.9° |
C45 | C6 | C7 | 119.6° | 120.1° |
C45 | C6 | O54 | 118.7° | 119.9° |
C7 | C6 | O54 | 121.8° | 120.0° |
C6 | C7 | C8 | 120.8° | 120.1° |
C6 | C7 | H7 | 119.2° | 120.0° |
C6 | O54 | H54 | 118.7° | 106.8° |
C8 | C7 | H7 | 120.1° | 119.9° |
C7 | C8 | H8 | 119.9° | 120.1° |
C15 | C16 | H16 | 115.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C16 | H12 | 125.3° | 119.9° |
C2 | C1 | C16 | H11 | 125.3° | 120.1° |
C2 | C1 | H12 | H11 | 115.9° | 120.0° |
C1 | C2 | C3 | H22 | 125.2° | 119.9° |
C1 | C2 | C3 | H21 | 125.2° | 120.2° |
C1 | C2 | H22 | H21 | 116.1° | 120.1° |
C1 | C2 | C3 | C4 | 79.6° | 180.0° |
C1 | C2 | C3 | H32 | 155.1° | 60.1° |
C1 | C2 | C3 | H31 | 45.6° | 59.8° |
C2 | C1 | C16 | C10 | 128.4° | 180.0° |
C2 | C1 | C16 | C15 | 0.2° | 59.9° |
C2 | C1 | C16 | H16 | 121.5° | 60.1° |
C16 | C1 | H12 | H11 | 115.8° | 120.0° |
C16 | C1 | C2 | C3 | 158.9° | 180.0° |
C16 | C1 | C2 | H22 | 75.8° | 60.1° |
C16 | C1 | C2 | H21 | 33.7° | 59.9° |
C1 | C16 | C15 | O8 | 84.4° | 63.1° |
C1 | C16 | C15 | O8A | 94.1° | 116.9° |
C1 | C16 | C10 | C12 | 32.0° | 64.7° |
C1 | C16 | C10 | C13 | 168.1° | 179.4° |
C1 | C16 | C10 | C15 | 127.6° | 120.1° |
C1 | C16 | C10 | H16 | 110.8° | 119.9° |
C1 | C16 | C10 | H10 | 63.2° | 57.4° |
C1 | C16 | C15 | H16 | 113.4° | 119.9° |
H12 | C1 | C2 | C3 | 75.8° | 60.1° |
H12 | C1 | C2 | H22 | 49.4° | 180.0° |
H12 | C1 | C2 | H21 | 158.9° | 60.0° |
H12 | C1 | C16 | C10 | 3.1° | 60.1° |
H12 | C1 | C16 | C15 | 125.0° | 60.0° |
H12 | C1 | C16 | H16 | 113.2° | 179.9° |
H11 | C1 | C2 | C3 | 33.6° | 59.9° |
H11 | C1 | C2 | H22 | 158.8° | 60.0° |
H11 | C1 | C2 | H21 | 91.7° | 180.0° |
H11 | C1 | C16 | C10 | 106.3° | 59.9° |
H11 | C1 | C16 | C15 | 125.6° | 180.0° |
H11 | C1 | C16 | H16 | 3.8° | 60.0° |
C3 | C2 | H22 | H21 | 116.1° | 120.0° |
C2 | C3 | C4 | H32 | 125.3° | 119.9° |
C2 | C3 | C4 | H31 | 125.2° | 120.1° |
C2 | C3 | H32 | H31 | 116.7° | 120.0° |
C2 | C3 | C4 | C5 | 171.1° | 179.9° |
C2 | C3 | C4 | H42 | 45.9° | 60.1° |
C2 | C3 | C4 | H41 | 63.6° | 59.9° |
H22 | C2 | C3 | C4 | 45.6° | 60.1° |
H22 | C2 | C3 | H32 | 79.7° | 179.9° |
H22 | C2 | C3 | H31 | 170.8° | 60.0° |
H21 | C2 | C3 | C4 | 155.1° | 59.8° |
H21 | C2 | C3 | H32 | 29.9° | 60.1° |
H21 | C2 | C3 | H31 | 79.6° | 180.0° |
C4 | C3 | H32 | H31 | 116.7° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | C5 | H41 | 125.3° | 120.1° |
C3 | C4 | H42 | H41 | 116.7° | 120.0° |
C3 | C4 | C5 | N6 | 52.6° | 179.9° |
C3 | C4 | C5 | N7 | 130.7° | 0.0° |
H32 | C3 | C4 | C5 | 63.6° | 60.0° |
H32 | C3 | C4 | H42 | 171.2° | 180.0° |
H32 | C3 | C4 | H41 | 61.7° | 60.0° |
H31 | C3 | C4 | C5 | 45.9° | 59.9° |
H31 | C3 | C4 | H42 | 79.4° | 60.1° |
H31 | C3 | C4 | H41 | 171.2° | 180.0° |
C5 | C4 | H42 | H41 | 116.7° | 120.0° |
C4 | C5 | N6 | N7 | 176.8° | 179.9° |
C4 | C5 | N6 | H62 | 179.9° | 180.0° |
C4 | C5 | N6 | H61 | 54.7° | 0.3° |
C4 | C5 | N7 | HN7 | 97.8° | 0.1° |
H42 | C4 | C5 | N6 | 72.7° | 59.9° |
H42 | C4 | C5 | N7 | 104.0° | 120.0° |
H41 | C4 | C5 | N6 | 177.9° | 60.0° |
H41 | C4 | C5 | N7 | 5.4° | 120.1° |
C5 | N6 | H62 | H61 | 125.2° | 179.6° |
N6 | C5 | N7 | HN7 | 85.3° | 180.0° |
N7 | C5 | N6 | H62 | 3.1° | 0.1° |
N7 | C5 | N6 | H61 | 122.1° | 179.8° |
O8 | C15 | O8A | C16 | 178.5° | 180.0° |
O8 | C15 | O8A | H8A | 180.0° | 0.1° |
O8 | C15 | C16 | C10 | 141.5° | 57.0° |
O8 | C15 | C16 | H16 | 29.0° | 176.9° |
O8A | C15 | C16 | C10 | 40.0° | 123.0° |
O8A | C15 | C16 | H16 | 152.5° | 3.0° |
H8A | O8A | C15 | C16 | 1.5° | 180.0° |
O9 | C13 | C10 | C12 | 134.1° | 92.0° |
O9 | C13 | C10 | C14 | 116.3° | 118.4° |
O9 | C13 | C10 | H13 | 120.0° | 123.4° |
O9 | C13 | C10 | C16 | 77.6° | 149.0° |
O9 | C13 | C10 | H10 | 24.9° | 27.1° |
O9 | C13 | C14 | C11 | 131.4° | 91.9° |
O9 | C13 | C14 | H13 | 119.7° | 123.4° |
O9 | C13 | C14 | H142 | 6.1° | 149.2° |
O9 | C13 | C14 | H141 | 103.4° | 27.0° |
H9 | O9 | C13 | C10 | 180.0° | 180.0° |
H9 | O9 | C13 | C14 | 63.9° | 66.9° |
H9 | O9 | C13 | H13 | 59.9° | 56.6° |
C12 | C10 | C13 | C16 | 148.3° | 119.0° |
C12 | C10 | C13 | H10 | 109.2° | 119.0° |
C12 | C10 | C16 | H10 | 95.2° | 122.1° |
C10 | C12 | C11 | C36 | 172.0° | 179.9° |
C10 | C12 | C11 | C14 | 12.8° | 0.1° |
C10 | C12 | C11 | C39 | 166.9° | 180.0° |
C12 | C10 | C13 | C14 | 17.8° | 26.4° |
C12 | C10 | C13 | H13 | 105.9° | 144.6° |
C10 | C12 | C36 | C37 | 167.1° | 180.0° |
C10 | C12 | C36 | H36 | 12.9° | 0.1° |
C12 | C10 | C16 | C15 | 159.6° | 175.1° |
C12 | C10 | C16 | H16 | 78.8° | 55.2° |
C13 | C10 | C16 | H10 | 128.7° | 122.0° |
C13 | C10 | C12 | C11 | 18.7° | 17.3° |
C10 | C13 | C14 | C11 | 10.8° | 26.4° |
C13 | C10 | C12 | C36 | 171.2° | 162.8° |
C10 | C13 | C14 | H13 | 119.8° | 118.3° |
C10 | C13 | C14 | H142 | 114.5° | 92.5° |
C10 | C13 | C14 | H141 | 136.0° | 145.3° |
C13 | C10 | C16 | C15 | 64.3° | 59.3° |
C13 | C10 | C16 | H16 | 57.3° | 60.7° |
C16 | C10 | C12 | C11 | 156.7° | 101.7° |
C16 | C10 | C12 | C36 | 33.2° | 78.2° |
C16 | C10 | C13 | C14 | 166.2° | 92.6° |
C16 | C10 | C13 | H13 | 42.4° | 25.6° |
C10 | C16 | C15 | H16 | 112.5° | 120.0° |
H10 | C10 | C12 | C11 | 112.0° | 136.3° |
H10 | C10 | C12 | C36 | 58.0° | 43.8° |
H10 | C10 | C13 | C14 | 91.4° | 145.5° |
H10 | C10 | C13 | H13 | 144.8° | 96.3° |
H10 | C10 | C16 | C15 | 64.4° | 62.7° |
H10 | C10 | C16 | H16 | 174.0° | 177.3° |
C12 | C11 | C14 | C39 | 179.7° | 179.9° |
C12 | C11 | C14 | C13 | 1.3° | 17.2° |
C12 | C11 | C14 | H142 | 126.5° | 101.7° |
C12 | C11 | C14 | H141 | 124.0° | 136.1° |
C11 | C12 | C36 | C37 | 2.1° | 0.1° |
C11 | C12 | C36 | H36 | 177.9° | 179.9° |
C12 | C11 | C39 | C38 | 4.5° | 0.0° |
C12 | C11 | C39 | H39 | 175.5° | 180.0° |
C14 | C11 | C12 | C36 | 175.2° | 180.0° |
C11 | C14 | C13 | H142 | 125.3° | 118.9° |
C11 | C14 | C13 | H141 | 125.2° | 118.9° |
C11 | C14 | C13 | H13 | 109.0° | 144.6° |
C11 | C14 | H142 | H141 | 119.8° | 122.1° |
C14 | C11 | C39 | C38 | 175.8° | 180.0° |
C14 | C11 | C39 | H39 | 4.2° | 0.0° |
C39 | C11 | C12 | C36 | 5.1° | 0.1° |
C39 | C11 | C14 | C13 | 178.5° | 162.8° |
C39 | C11 | C14 | H142 | 53.2° | 78.3° |
C39 | C11 | C14 | H141 | 56.3° | 43.9° |
C11 | C39 | C38 | C37 | 1.0° | 0.0° |
C11 | C39 | C38 | H39 | 180.0° | 180.0° |
C11 | C39 | C38 | H38 | 179.0° | 180.0° |
C12 | C36 | C37 | H36 | 180.0° | 179.9° |
C12 | C36 | C37 | C38 | 1.1° | 0.1° |
C12 | C36 | C37 | C43 | 177.8° | 180.0° |
C13 | C14 | H142 | H141 | 119.9° | 122.2° |
H13 | C13 | C14 | H142 | 125.7° | 25.8° |
H13 | C13 | C14 | H141 | 16.2° | 96.5° |
C36 | C37 | C38 | C43 | 179.0° | 180.0° |
C36 | C37 | C38 | C39 | 1.7° | 0.0° |
C36 | C37 | C38 | H38 | 178.3° | 180.0° |
C36 | C37 | C43 | C44 | 142.8° | 140.0° |
C36 | C37 | C43 | C8 | 37.7° | 39.7° |
H36 | C36 | C37 | C38 | 178.9° | 180.0° |
H36 | C36 | C37 | C43 | 2.2° | 0.0° |
C37 | C38 | C39 | H38 | 180.0° | 180.0° |
C37 | C38 | C39 | H39 | 179.1° | 180.0° |
C38 | C37 | C43 | C44 | 38.2° | 40.0° |
C38 | C37 | C43 | C8 | 141.2° | 140.2° |
C43 | C37 | C38 | C39 | 177.3° | 180.0° |
C43 | C37 | C38 | H38 | 2.7° | 0.0° |
C37 | C43 | C44 | C8 | 179.5° | 179.7° |
C37 | C43 | C44 | C45 | 179.7° | 180.0° |
C37 | C43 | C44 | H44 | 0.3° | 0.0° |
C37 | C43 | C8 | C7 | 179.7° | 179.7° |
C37 | C43 | C8 | H8 | 0.3° | 0.2° |
H38 | C38 | C39 | H39 | 0.9° | 0.0° |
C43 | C44 | C45 | H44 | 180.0° | 180.0° |
C43 | C44 | C45 | C6 | 0.3° | 0.0° |
C43 | C44 | C45 | H45 | 179.6° | 180.0° |
C44 | C43 | C8 | C7 | 0.2° | 0.5° |
C44 | C43 | C8 | H8 | 179.8° | 180.0° |
C8 | C43 | C44 | C45 | 0.2° | 0.3° |
C8 | C43 | C44 | H44 | 179.8° | 179.8° |
C43 | C8 | C7 | C6 | 0.3° | 0.5° |
C43 | C8 | C7 | H8 | 180.0° | 179.5° |
C43 | C8 | C7 | H7 | 179.7° | 179.8° |
C44 | C45 | C6 | H45 | 180.0° | 180.0° |
C44 | C45 | C6 | C7 | 0.8° | 0.0° |
C44 | C45 | C6 | O54 | 178.7° | 179.9° |
H44 | C44 | C45 | C6 | 179.7° | 180.0° |
H44 | C44 | C45 | H45 | 0.4° | 0.0° |
C45 | C6 | C7 | O54 | 179.5° | 179.9° |
C45 | C6 | C7 | C8 | 0.8° | 0.3° |
C45 | C6 | C7 | H7 | 179.2° | 180.0° |
C45 | C6 | O54 | H54 | 180.0° | 90.0° |
H45 | C45 | C6 | C7 | 179.1° | 180.0° |
H45 | C45 | C6 | O54 | 1.4° | 0.1° |
C6 | C7 | C8 | H7 | 180.0° | 179.7° |
C6 | C7 | C8 | H8 | 179.7° | 180.0° |
C7 | C6 | O54 | H54 | 0.6° | 89.9° |
O54 | C6 | C7 | C8 | 178.7° | 179.7° |
O54 | C6 | C7 | H7 | 1.3° | 0.0° |
H7 | C7 | C8 | H8 | 0.3° | 0.3° |