629
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | O13 | sing | 1.36Å | 1.36Å | |
C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C9 | C14 | sing | 1.51Å | 1.53Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C14 | H141 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.12Å | |
C15 | C17 | sing | 1.51Å | 1.58Å | |
C15 | N16 | sing | 1.47Å | 1.48Å | |
C15 | H15 | sing | 1.09Å | 1.11Å | |
C17 | N19 | sing | 1.35Å | 1.34Å | |
C17 | O18 | doub | 1.21Å | 1.23Å | |
N19 | C20 | sing | 1.47Å | 1.48Å | |
N19 | H19 | sing | 0.97Å | 1.02Å | |
C20 | C21 | sing | 1.51Å | 1.54Å | |
C20 | C6 | sing | 1.53Å | 1.51Å | |
C20 | H20 | sing | 1.09Å | 1.11Å | |
C21 | O23 | sing | 1.34Å | 1.37Å | |
C21 | O22 | doub | 1.21Å | 1.23Å | |
O23 | H23 | sing | 0.97Å | 0.95Å | |
N16 | H161 | sing | 1.01Å | 1.02Å | |
N16 | H162 | sing | 1.01Å | 1.02Å | |
C6 | N5 | sing | 1.47Å | 1.55Å | |
C6 | C1 | sing | 1.53Å | 1.54Å | |
C6 | H6 | sing | 1.09Å | 1.12Å | |
N5 | C4 | sing | 1.47Å | 1.53Å | |
N5 | O28 | sing | 1.46Å | 1.34Å | |
C4 | C3 | sing | 1.53Å | 1.51Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
C3 | O32 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C2 | C1 | sing | 1.53Å | 1.58Å | |
C2 | O29 | sing | 1.43Å | 1.44Å | |
C2 | C30 | sing | 1.53Å | 1.58Å | |
C1 | O64 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
O28 | H28 | sing | 0.97Å | 0.95Å | |
O32 | H32 | sing | 0.97Å | 0.95Å | |
O29 | H29 | sing | 0.97Å | 0.95Å | |
C30 | O31 | sing | 1.43Å | 1.44Å | |
C30 | H301 | sing | 1.09Å | 1.11Å | |
C30 | H302 | sing | 1.09Å | 1.11Å | |
O31 | H31 | sing | 0.97Å | 0.95Å | |
O64 | H64 | sing | 0.97Å | 0.95Å | |
O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | C7 | C12 | 119.9° | 119.9° |
C8 | C7 | H7 | 120.0° | 120.0° |
C7 | C8 | C9 | 120.3° | 120.1° |
C7 | C8 | H8 | 119.8° | 119.9° |
C12 | C7 | H7 | 120.1° | 120.0° |
C7 | C12 | C11 | 120.2° | 119.9° |
C7 | C12 | O13 | 119.7° | 120.1° |
C9 | C8 | H8 | 120.0° | 120.0° |
C8 | C9 | C10 | 119.4° | 120.1° |
C8 | C9 | C14 | 121.2° | 120.0° |
C11 | C12 | O13 | 120.0° | 120.1° |
C12 | C11 | C10 | 119.4° | 119.9° |
C12 | C11 | H11 | 120.7° | 120.0° |
C12 | O13 | H13 | 119.8° | 106.8° |
C10 | C11 | H11 | 119.9° | 120.0° |
C11 | C10 | C9 | 120.4° | 120.1° |
C11 | C10 | H10 | 119.3° | 120.0° |
C9 | C10 | H10 | 120.3° | 119.9° |
C10 | C9 | C14 | 119.4° | 119.9° |
C9 | C14 | C15 | 114.9° | 109.5° |
C9 | C14 | H141 | 110.2° | 109.5° |
C9 | C14 | H142 | 110.2° | 109.5° |
C15 | C14 | H141 | 110.3° | 109.5° |
C15 | C14 | H142 | 110.2° | 109.4° |
C14 | C15 | C17 | 114.0° | 109.5° |
C14 | C15 | N16 | 108.0° | 109.4° |
C14 | C15 | H15 | 109.0° | 109.5° |
H141 | C14 | H142 | 100.1° | 109.4° |
C17 | C15 | N16 | 113.9° | 109.5° |
C17 | C15 | H15 | 102.5° | 109.4° |
C15 | C17 | N19 | 114.7° | 120.0° |
C15 | C17 | O18 | 121.6° | 120.0° |
N16 | C15 | H15 | 109.1° | 109.5° |
C15 | N16 | H161 | 108.1° | 106.7° |
C15 | N16 | H162 | 112.7° | 106.8° |
N19 | C17 | O18 | 123.7° | 120.0° |
C17 | N19 | C20 | 127.9° | 120.0° |
C17 | N19 | H19 | 109.9° | 120.1° |
C20 | N19 | H19 | 122.2° | 119.9° |
N19 | C20 | C21 | 108.1° | 109.5° |
N19 | C20 | C6 | 112.9° | 109.5° |
N19 | C20 | H20 | 110.1° | 109.4° |
C21 | C20 | C6 | 114.9° | 109.5° |
C21 | C20 | H20 | 107.9° | 109.4° |
C20 | C21 | O23 | 114.5° | 119.9° |
C20 | C21 | O22 | 122.5° | 120.1° |
C6 | C20 | H20 | 102.7° | 109.4° |
C20 | C6 | N5 | 110.3° | 109.4° |
C20 | C6 | C1 | 113.5° | 109.5° |
C20 | C6 | H6 | 105.3° | 109.4° |
O23 | C21 | O22 | 123.0° | 120.0° |
C21 | O23 | H23 | 114.5° | 120.0° |
H161 | N16 | H162 | 112.7° | 106.7° |
N5 | C6 | C1 | 107.0° | 109.7° |
N5 | C6 | H6 | 112.0° | 109.4° |
C6 | N5 | C4 | 120.7° | 107.3° |
C6 | N5 | O28 | 115.7° | 106.6° |
C1 | C6 | H6 | 108.8° | 109.4° |
C6 | C1 | C2 | 108.7° | 109.2° |
C6 | C1 | O64 | 111.5° | 109.5° |
C6 | C1 | H1 | 108.6° | 109.5° |
C4 | N5 | O28 | 111.9° | 106.7° |
N5 | C4 | C3 | 109.2° | 109.7° |
N5 | C4 | H41 | 112.3° | 109.5° |
N5 | C4 | H42 | 112.3° | 109.4° |
N5 | O28 | H28 | 115.7° | 106.8° |
C3 | C4 | H41 | 112.4° | 109.4° |
C3 | C4 | H42 | 112.4° | 109.4° |
C4 | C3 | C2 | 105.6° | 109.2° |
C4 | C3 | O32 | 110.2° | 109.6° |
C4 | C3 | H3 | 111.7° | 109.5° |
H41 | C4 | H42 | 98.1° | 109.4° |
C2 | C3 | O32 | 110.0° | 109.5° |
C2 | C3 | H3 | 111.9° | 109.5° |
C3 | C2 | C1 | 104.3° | 109.0° |
C3 | C2 | O29 | 109.0° | 109.6° |
C3 | C2 | C30 | 110.5° | 109.7° |
O32 | C3 | H3 | 107.4° | 109.5° |
C3 | O32 | H32 | 110.2° | 106.8° |
C1 | C2 | O29 | 111.2° | 109.5° |
C1 | C2 | C30 | 115.0° | 109.6° |
C2 | C1 | O64 | 109.5° | 109.6° |
C2 | C1 | H1 | 110.7° | 109.5° |
O29 | C2 | C30 | 106.8° | 109.5° |
C2 | O29 | H29 | 108.9° | 106.8° |
C2 | C30 | O31 | 113.3° | 109.5° |
C2 | C30 | H301 | 110.8° | 109.5° |
C2 | C30 | H302 | 110.8° | 109.5° |
O64 | C1 | H1 | 107.8° | 109.5° |
C1 | O64 | H64 | 111.5° | 106.9° |
O31 | C30 | H301 | 110.8° | 109.5° |
O31 | C30 | H302 | 110.8° | 109.5° |
C30 | O31 | H31 | 113.3° | 106.8° |
H301 | C30 | H302 | 99.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | C7 | C12 | H7 | 180.0° | 179.9° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C8 | C7 | C12 | C11 | 2.2° | 0.0° |
C8 | C7 | C12 | O13 | 178.5° | 180.0° |
C7 | C8 | C9 | C10 | 2.4° | 0.3° |
C7 | C8 | C9 | C14 | 177.6° | 180.0° |
C12 | C7 | C8 | C9 | 2.1° | 0.0° |
C12 | C7 | C8 | H8 | 178.0° | 179.9° |
C7 | C12 | C11 | O13 | 179.3° | 180.0° |
C7 | C12 | C11 | C10 | 2.2° | 0.2° |
C7 | C12 | C11 | H11 | 177.8° | 180.0° |
C7 | C12 | O13 | H13 | 180.0° | 90.0° |
H7 | C7 | C8 | C9 | 177.9° | 179.9° |
H7 | C7 | C8 | H8 | 2.1° | 0.0° |
H7 | C7 | C12 | C11 | 177.8° | 180.0° |
H7 | C7 | C12 | O13 | 1.5° | 0.0° |
C8 | C9 | C10 | C11 | 6.9° | 0.6° |
C8 | C9 | C10 | C14 | 180.0° | 179.7° |
C8 | C9 | C10 | H10 | 173.1° | 179.9° |
C8 | C9 | C14 | C15 | 158.1° | 90.0° |
C8 | C9 | C14 | H141 | 76.6° | 30.0° |
C8 | C9 | C14 | H142 | 32.9° | 150.0° |
H8 | C8 | C9 | C10 | 177.5° | 179.8° |
H8 | C8 | C9 | C14 | 2.5° | 0.1° |
C12 | C11 | C10 | H11 | 180.0° | 179.8° |
C12 | C11 | C10 | C9 | 6.7° | 0.5° |
C12 | C11 | C10 | H10 | 173.2° | 180.0° |
C11 | C12 | O13 | H13 | 0.7° | 90.0° |
O13 | C12 | C11 | C10 | 177.1° | 179.8° |
O13 | C12 | C11 | H11 | 2.9° | 0.0° |
C11 | C10 | C9 | H10 | 180.0° | 179.5° |
C11 | C10 | C9 | C14 | 173.1° | 179.7° |
H11 | C11 | C10 | C9 | 173.3° | 179.7° |
H11 | C11 | C10 | H10 | 6.7° | 0.2° |
C10 | C9 | C14 | C15 | 21.9° | 90.3° |
C10 | C9 | C14 | H141 | 103.4° | 149.7° |
C10 | C9 | C14 | H142 | 147.1° | 29.7° |
H10 | C10 | C9 | C14 | 6.9° | 0.2° |
C9 | C14 | C15 | H141 | 125.2° | 120.0° |
C9 | C14 | C15 | H142 | 125.2° | 120.0° |
C9 | C14 | H141 | H142 | 116.0° | 120.0° |
C9 | C14 | C15 | C17 | 169.5° | 180.0° |
C9 | C14 | C15 | N16 | 62.8° | 60.0° |
C9 | C14 | C15 | H15 | 55.6° | 60.0° |
C15 | C14 | H141 | H142 | 116.1° | 120.0° |
C14 | C15 | C17 | N16 | 124.6° | 120.0° |
C14 | C15 | C17 | H15 | 117.7° | 120.0° |
C14 | C15 | N16 | H15 | 118.4° | 120.0° |
C14 | C15 | C17 | N19 | 46.1° | 90.0° |
C14 | C15 | C17 | O18 | 134.4° | 89.9° |
C14 | C15 | N16 | H161 | 180.0° | 60.0° |
C14 | C15 | N16 | H162 | 54.7° | 53.7° |
H141 | C14 | C15 | C17 | 44.3° | 60.0° |
H141 | C14 | C15 | N16 | 171.9° | 60.0° |
H141 | C14 | C15 | H15 | 69.6° | 180.0° |
H142 | C14 | C15 | C17 | 65.3° | 60.0° |
H142 | C14 | C15 | N16 | 62.4° | 180.0° |
H142 | C14 | C15 | H15 | 179.2° | 60.0° |
C17 | C15 | N16 | H15 | 113.9° | 120.0° |
C15 | C17 | N19 | O18 | 179.5° | 179.9° |
C15 | C17 | N19 | C20 | 174.0° | 180.0° |
C15 | C17 | N19 | H19 | 6.0° | 0.0° |
C17 | C15 | N16 | H161 | 52.3° | 60.0° |
C17 | C15 | N16 | H162 | 177.5° | 173.7° |
N16 | C15 | C17 | N19 | 170.7° | 150.0° |
N16 | C15 | C17 | O18 | 9.8° | 30.0° |
C15 | N16 | H161 | H162 | 125.3° | 113.8° |
H15 | C15 | C17 | N19 | 71.5° | 30.0° |
H15 | C15 | C17 | O18 | 108.0° | 150.1° |
H15 | C15 | N16 | H161 | 61.6° | 180.0° |
H15 | C15 | N16 | H162 | 63.7° | 66.3° |
C17 | N19 | C20 | H19 | 180.0° | 180.0° |
C17 | N19 | C20 | C21 | 96.8° | 90.0° |
C17 | N19 | C20 | C6 | 135.0° | 149.9° |
C17 | N19 | C20 | H20 | 20.9° | 30.0° |
O18 | C17 | N19 | C20 | 6.5° | 0.0° |
O18 | C17 | N19 | H19 | 173.5° | 180.0° |
N19 | C20 | C21 | C6 | 127.1° | 120.1° |
N19 | C20 | C21 | H20 | 119.1° | 120.0° |
N19 | C20 | C6 | H20 | 118.5° | 119.9° |
N19 | C20 | C21 | O23 | 25.1° | 17.5° |
N19 | C20 | C21 | O22 | 154.8° | 162.6° |
N19 | C20 | C6 | N5 | 12.8° | 54.4° |
N19 | C20 | C6 | C1 | 132.8° | 65.9° |
N19 | C20 | C6 | H6 | 108.2° | 174.2° |
H19 | N19 | C20 | C21 | 83.2° | 90.0° |
H19 | N19 | C20 | C6 | 45.0° | 30.1° |
H19 | N19 | C20 | H20 | 159.1° | 150.0° |
C21 | C20 | C6 | H20 | 116.9° | 120.0° |
C20 | C21 | O23 | O22 | 180.0° | 180.0° |
C20 | C21 | O23 | H23 | 179.9° | 179.9° |
C21 | C20 | C6 | N5 | 137.5° | 65.7° |
C21 | C20 | C6 | C1 | 102.5° | 174.0° |
C21 | C20 | C6 | H6 | 16.4° | 54.1° |
C6 | C20 | C21 | O23 | 101.9° | 102.6° |
C6 | C20 | C21 | O22 | 78.1° | 77.4° |
C20 | C6 | N5 | C1 | 123.8° | 120.1° |
C20 | C6 | N5 | H6 | 117.0° | 119.9° |
C20 | C6 | C1 | H6 | 116.9° | 119.9° |
C20 | C6 | N5 | C4 | 163.9° | 174.1° |
C20 | C6 | N5 | O28 | 56.0° | 60.1° |
C20 | C6 | C1 | C2 | 173.7° | 178.6° |
C20 | C6 | C1 | O64 | 65.5° | 58.5° |
C20 | C6 | C1 | H1 | 53.2° | 61.6° |
H20 | C20 | C21 | O23 | 144.2° | 137.4° |
H20 | C20 | C21 | O22 | 35.7° | 42.6° |
H20 | C20 | C6 | N5 | 105.7° | 174.3° |
H20 | C20 | C6 | C1 | 14.3° | 54.0° |
H20 | C20 | C6 | H6 | 133.3° | 65.8° |
O22 | C21 | O23 | H23 | 0.0° | 0.1° |
N5 | C6 | C1 | H6 | 121.2° | 120.0° |
C6 | N5 | C4 | O28 | 141.5° | 113.9° |
C6 | N5 | C4 | C3 | 44.3° | 65.8° |
C6 | N5 | C4 | H41 | 169.6° | 54.4° |
C6 | N5 | C4 | H42 | 81.0° | 174.2° |
N5 | C6 | C1 | C2 | 51.8° | 61.3° |
N5 | C6 | C1 | O64 | 172.6° | 178.6° |
N5 | C6 | C1 | H1 | 68.7° | 58.5° |
C6 | N5 | O28 | H28 | 180.0° | 48.3° |
C1 | C6 | N5 | C4 | 40.1° | 65.7° |
C1 | C6 | N5 | O28 | 179.8° | 179.8° |
C6 | C1 | C2 | C3 | 73.5° | 55.6° |
C6 | C1 | C2 | O64 | 122.1° | 120.0° |
C6 | C1 | C2 | H1 | 119.2° | 119.8° |
C6 | C1 | C2 | O29 | 169.2° | 175.4° |
C6 | C1 | C2 | C30 | 47.7° | 64.4° |
C6 | C1 | O64 | H1 | 119.1° | 120.1° |
C6 | C1 | O64 | H64 | 180.0° | 66.7° |
H6 | C6 | N5 | C4 | 79.1° | 54.2° |
H6 | C6 | N5 | O28 | 61.0° | 59.8° |
H6 | C6 | C1 | C2 | 69.5° | 58.7° |
H6 | C6 | C1 | O64 | 51.4° | 61.4° |
H6 | C6 | C1 | H1 | 170.0° | 178.5° |
N5 | C4 | C3 | H41 | 125.2° | 120.2° |
N5 | C4 | C3 | H42 | 125.2° | 120.0° |
N5 | C4 | H41 | H42 | 118.2° | 119.9° |
N5 | C4 | C3 | C2 | 60.0° | 61.4° |
N5 | C4 | C3 | O32 | 58.8° | 58.5° |
N5 | C4 | C3 | H3 | 178.1° | 178.6° |
C4 | N5 | O28 | H28 | 36.5° | 66.1° |
O28 | N5 | C4 | C3 | 174.2° | 179.7° |
O28 | N5 | C4 | H41 | 48.9° | 59.6° |
O28 | N5 | C4 | H42 | 60.5° | 60.3° |
C3 | C4 | H41 | H42 | 118.3° | 119.9° |
C4 | C3 | C2 | O32 | 118.9° | 119.9° |
C4 | C3 | C2 | H3 | 121.8° | 119.9° |
C4 | C3 | O32 | H3 | 121.9° | 120.2° |
C4 | C3 | C2 | C1 | 75.7° | 55.6° |
C4 | C3 | C2 | O29 | 165.5° | 175.4° |
C4 | C3 | C2 | C30 | 48.4° | 64.3° |
C4 | C3 | O32 | H32 | 180.0° | 60.3° |
H41 | C4 | C3 | C2 | 174.8° | 58.7° |
H41 | C4 | C3 | O32 | 66.4° | 178.7° |
H41 | C4 | C3 | H3 | 52.9° | 61.2° |
H42 | C4 | C3 | C2 | 65.3° | 178.6° |
H42 | C4 | C3 | O32 | 176.0° | 61.5° |
H42 | C4 | C3 | H3 | 56.6° | 58.6° |
C2 | C3 | O32 | H3 | 122.1° | 120.1° |
C3 | C2 | C1 | O29 | 117.3° | 119.8° |
C3 | C2 | C1 | C30 | 121.2° | 120.0° |
C3 | C2 | O29 | C30 | 119.3° | 120.3° |
C3 | C2 | C1 | O64 | 164.5° | 175.5° |
C3 | C2 | C1 | H1 | 45.7° | 64.3° |
C2 | C3 | O32 | H32 | 64.0° | 180.0° |
C3 | C2 | O29 | H29 | 180.0° | 60.6° |
C3 | C2 | C30 | O31 | 84.5° | 60.5° |
C3 | C2 | C30 | H301 | 150.3° | 59.5° |
C3 | C2 | C30 | H302 | 40.8° | 179.5° |
O32 | C3 | C2 | C1 | 43.2° | 64.4° |
O32 | C3 | C2 | O29 | 75.7° | 55.5° |
O32 | C3 | C2 | C30 | 167.3° | 175.7° |
H3 | C3 | C2 | C1 | 162.5° | 175.5° |
H3 | C3 | C2 | O29 | 43.7° | 64.7° |
H3 | C3 | C2 | C30 | 73.3° | 55.6° |
H3 | C3 | O32 | H32 | 58.1° | 59.9° |
C1 | C2 | O29 | C30 | 126.2° | 120.2° |
C2 | C1 | O64 | H1 | 120.5° | 120.1° |
C1 | C2 | O29 | H29 | 65.5° | 179.9° |
C1 | C2 | C30 | O31 | 33.3° | 180.0° |
C1 | C2 | C30 | H301 | 91.9° | 60.1° |
C1 | C2 | C30 | H302 | 158.6° | 59.9° |
C2 | C1 | O64 | H64 | 59.7° | 173.6° |
O29 | C2 | C1 | O64 | 47.1° | 64.6° |
O29 | C2 | C1 | H1 | 71.6° | 55.6° |
O29 | C2 | C30 | O31 | 157.2° | 59.8° |
O29 | C2 | C30 | H301 | 31.9° | 179.8° |
O29 | C2 | C30 | H302 | 77.6° | 60.2° |
C30 | C2 | C1 | O64 | 74.4° | 55.6° |
C30 | C2 | C1 | H1 | 166.9° | 175.7° |
C30 | C2 | O29 | H29 | 60.7° | 59.7° |
C2 | C30 | O31 | H301 | 125.3° | 120.0° |
C2 | C30 | O31 | H302 | 125.3° | 120.0° |
C2 | C30 | H301 | H302 | 116.7° | 120.0° |
C2 | C30 | O31 | H31 | 180.0° | 179.9° |
H1 | C1 | O64 | H64 | 60.9° | 53.4° |
O31 | C30 | H301 | H302 | 116.7° | 120.0° |
H301 | C30 | O31 | H31 | 54.8° | 60.0° |
H302 | C30 | O31 | H31 | 54.7° | 60.0° |