8LC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
C2 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
C2 | O1 | sing | 1.36Å | 1.36Å | |
C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
C3 | C8 | sing | 1.48Å | 1.49Å | |
C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
C7 | O29 | sing | 1.36Å | 1.36Å | |
C8 | O9 | doub | 1.22Å | 1.25Å | |
C8 | N10 | sing | 1.35Å | 1.34Å | |
N10 | C11 | sing | 1.47Å | 1.45Å | |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C12 | C13 | sing | 1.53Å | 1.48Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C15 | C16 | sing | 1.53Å | 1.51Å | |
C16 | C17 | sing | 1.53Å | 1.56Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C18 | N19 | sing | 1.47Å | 1.44Å | |
N19 | C20 | sing | 1.35Å | 1.35Å | |
C20 | C21 | sing | 1.48Å | 1.49Å | |
C20 | O27 | doub | 1.22Å | 1.25Å | |
C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
C21 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C22 | O30 | sing | 1.36Å | 1.35Å | |
C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
C23 | O31 | sing | 1.36Å | 1.35Å | |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
O1 | H1 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
N10 | H10 | sing | 0.97Å | 1.00Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
N19 | H19 | sing | 0.97Å | 1.00Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
O29 | H29 | sing | 0.97Å | 0.95Å | |
O30 | H30 | sing | 0.97Å | 0.95Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
O31 | H31 | sing | 0.97Å | 0.95Å | |
C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | C7 | 119.3° | 119.6° |
C3 | C2 | O1 | 123.6° | 120.2° |
C2 | C3 | C4 | 117.4° | 119.7° |
C2 | C3 | C8 | 123.8° | 120.2° |
C7 | C2 | O1 | 117.1° | 120.2° |
C2 | C7 | C6 | 121.2° | 120.0° |
C2 | C7 | O29 | 115.5° | 120.0° |
C2 | O1 | H1 | 109.5° | 114.0° |
C4 | C3 | C8 | 118.8° | 120.1° |
C3 | C4 | C5 | 121.9° | 120.0° |
C3 | C4 | H4 | 119.1° | 120.0° |
C3 | C8 | O9 | 123.4° | 120.0° |
C3 | C8 | N10 | 115.5° | 120.0° |
C4 | C5 | C6 | 120.5° | 120.3° |
C5 | C4 | H4 | 119.1° | 120.0° |
C4 | C5 | H5 | 119.8° | 119.8° |
C5 | C6 | C7 | 119.5° | 120.4° |
C6 | C5 | H5 | 119.7° | 119.9° |
C5 | C6 | H6 | 120.3° | 119.8° |
C6 | C7 | O29 | 123.1° | 120.0° |
C7 | C6 | H6 | 120.2° | 119.8° |
C7 | O29 | H29 | 109.5° | 114.0° |
O9 | C8 | N10 | 121.2° | 120.0° |
C8 | N10 | C11 | 123.1° | 120.0° |
C8 | N10 | H10 | 118.4° | 120.0° |
N10 | C11 | C12 | 111.4° | 109.4° |
C11 | N10 | H10 | 118.4° | 120.0° |
N10 | C11 | H111 | 109.0° | 109.4° |
N10 | C11 | H112 | 109.0° | 109.5° |
C11 | C12 | C13 | 111.4° | 109.4° |
C12 | C11 | H111 | 109.0° | 109.5° |
C12 | C11 | H112 | 109.0° | 109.5° |
C11 | C12 | H121 | 109.0° | 109.5° |
C11 | C12 | H122 | 109.0° | 109.4° |
C12 | C13 | C14 | 115.9° | 109.4° |
C13 | C12 | H121 | 109.0° | 109.5° |
C13 | C12 | H122 | 109.0° | 109.5° |
C12 | C13 | H131 | 107.8° | 109.5° |
C12 | C13 | H132 | 107.9° | 109.4° |
C13 | C14 | C15 | 114.5° | 109.4° |
C14 | C13 | H131 | 107.8° | 109.5° |
C14 | C13 | H132 | 107.8° | 109.5° |
C13 | C14 | H141 | 108.2° | 109.5° |
C13 | C14 | H142 | 108.2° | 109.5° |
C14 | C15 | C16 | 110.9° | 109.4° |
C15 | C14 | H141 | 108.2° | 109.5° |
C15 | C14 | H142 | 108.2° | 109.5° |
C14 | C15 | H151 | 109.1° | 109.5° |
C14 | C15 | H152 | 109.1° | 109.5° |
C15 | C16 | C17 | 112.9° | 109.4° |
C16 | C15 | H151 | 109.1° | 109.4° |
C16 | C15 | H152 | 109.1° | 109.5° |
C15 | C16 | H161 | 108.6° | 109.4° |
C15 | C16 | H162 | 108.6° | 109.5° |
C16 | C17 | C18 | 111.2° | 109.4° |
C17 | C16 | H161 | 108.6° | 109.5° |
C17 | C16 | H162 | 108.6° | 109.5° |
C16 | C17 | H171 | 109.1° | 109.5° |
C16 | C17 | H172 | 109.1° | 109.5° |
C17 | C18 | N19 | 112.9° | 109.4° |
C18 | C17 | H171 | 109.0° | 109.4° |
C18 | C17 | H172 | 109.0° | 109.5° |
C17 | C18 | H181 | 108.6° | 109.5° |
C17 | C18 | H182 | 108.6° | 109.5° |
C18 | N19 | C20 | 123.5° | 120.0° |
N19 | C18 | H181 | 108.6° | 109.4° |
N19 | C18 | H182 | 108.6° | 109.5° |
C18 | N19 | H19 | 118.2° | 120.0° |
N19 | C20 | C21 | 116.7° | 120.0° |
N19 | C20 | O27 | 122.3° | 120.0° |
C20 | N19 | H19 | 118.3° | 120.0° |
C21 | C20 | O27 | 120.9° | 120.0° |
C20 | C21 | C22 | 125.3° | 120.2° |
C20 | C21 | C26 | 116.5° | 120.1° |
C22 | C21 | C26 | 118.1° | 119.7° |
C21 | C22 | C23 | 122.4° | 119.6° |
C21 | C22 | O30 | 120.2° | 120.2° |
C21 | C26 | C25 | 119.8° | 120.0° |
C21 | C26 | H26 | 120.1° | 120.0° |
C23 | C22 | O30 | 117.4° | 120.2° |
C22 | C23 | C24 | 118.6° | 120.0° |
C22 | C23 | O31 | 120.2° | 120.0° |
C22 | O30 | H30 | 109.5° | 114.0° |
C24 | C23 | O31 | 121.2° | 120.0° |
C23 | C24 | C25 | 118.7° | 120.4° |
C23 | C24 | H24 | 120.7° | 119.8° |
C23 | O31 | H31 | 109.5° | 113.9° |
C24 | C25 | C26 | 122.3° | 120.3° |
C25 | C24 | H24 | 120.6° | 119.8° |
C24 | C25 | H25 | 118.8° | 119.9° |
C25 | C26 | H26 | 120.1° | 120.0° |
C26 | C25 | H25 | 118.9° | 119.8° |
H111 | C11 | H112 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.5° |
H141 | C14 | H142 | 109.4° | 109.5° |
H151 | C15 | H152 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.5° |
H181 | C18 | H182 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | C7 | O1 | 178.6° | 179.7° |
C2 | C3 | C4 | C8 | 178.0° | 180.0° |
C2 | C3 | C4 | C5 | 4.4° | 0.0° |
C3 | C2 | C7 | C6 | 0.9° | 0.0° |
C3 | C2 | C7 | O29 | 177.3° | 180.0° |
C2 | C3 | C8 | O9 | 177.6° | 0.0° |
C2 | C3 | C8 | N10 | 3.2° | 180.0° |
C3 | C2 | O1 | H1 | 180.0° | 90.0° |
C2 | C3 | C4 | H4 | 175.6° | 180.0° |
C7 | C2 | C3 | C4 | 2.2° | 0.0° |
C7 | C2 | C3 | C8 | 179.9° | 180.0° |
C2 | C7 | C6 | C5 | 1.5° | 0.0° |
C2 | C7 | C6 | O29 | 176.2° | 180.0° |
C7 | C2 | O1 | H1 | 1.4° | 90.3° |
C2 | C7 | C6 | H6 | 178.5° | 179.9° |
C2 | C7 | O29 | H29 | 180.0° | 90.0° |
O1 | C2 | C3 | C4 | 179.2° | 179.7° |
O1 | C2 | C3 | C8 | 1.4° | 0.3° |
O1 | C2 | C7 | C6 | 179.5° | 179.8° |
O1 | C2 | C7 | O29 | 4.0° | 0.3° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 5.1° | 0.0° |
C4 | C3 | C8 | O9 | 4.6° | 180.0° |
C4 | C3 | C8 | N10 | 174.6° | 0.0° |
C3 | C4 | C5 | H5 | 174.8° | 180.0° |
C8 | C3 | C4 | C5 | 177.7° | 180.0° |
C3 | C8 | O9 | N10 | 179.1° | 180.0° |
C3 | C8 | N10 | C11 | 179.9° | 180.0° |
C8 | C3 | C4 | H4 | 2.3° | 0.0° |
C3 | C8 | N10 | H10 | 0.1° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 3.6° | 0.0° |
C4 | C5 | C6 | H6 | 176.4° | 179.9° |
C5 | C6 | C7 | H6 | 180.0° | 179.9° |
C5 | C6 | C7 | O29 | 177.7° | 180.0° |
C6 | C5 | C4 | H4 | 174.9° | 180.0° |
C7 | C6 | C5 | H5 | 176.4° | 180.0° |
C6 | C7 | O29 | H29 | 3.7° | 89.9° |
O29 | C7 | C6 | H6 | 2.3° | 0.1° |
O9 | C8 | N10 | C11 | 0.9° | 0.0° |
O9 | C8 | N10 | H10 | 179.1° | 179.9° |
C8 | N10 | C11 | H10 | 180.0° | 179.9° |
C8 | N10 | C11 | C12 | 160.8° | 180.0° |
C8 | N10 | C11 | H111 | 78.9° | 60.0° |
C8 | N10 | C11 | H112 | 40.5° | 60.0° |
N10 | C11 | C12 | H111 | 120.2° | 120.0° |
N10 | C11 | C12 | H112 | 120.3° | 120.0° |
N10 | C11 | C12 | C13 | 170.5° | 180.0° |
N10 | C11 | H111 | H112 | 119.1° | 120.0° |
N10 | C11 | C12 | H121 | 69.2° | 60.0° |
N10 | C11 | C12 | H122 | 50.2° | 60.0° |
C11 | C12 | C13 | H121 | 120.3° | 120.0° |
C11 | C12 | C13 | H122 | 120.3° | 119.9° |
C11 | C12 | C13 | C14 | 169.0° | 180.0° |
C12 | C11 | N10 | H10 | 19.2° | 0.0° |
C12 | C11 | H111 | H112 | 119.1° | 120.0° |
C11 | C12 | H121 | H122 | 119.1° | 119.9° |
C11 | C12 | C13 | H131 | 70.1° | 60.0° |
C11 | C12 | C13 | H132 | 48.0° | 60.1° |
C12 | C13 | C14 | H131 | 120.9° | 120.0° |
C12 | C13 | C14 | H132 | 121.0° | 119.9° |
C12 | C13 | C14 | C15 | 49.8° | 180.0° |
C13 | C12 | C11 | H111 | 50.3° | 60.0° |
C13 | C12 | C11 | H112 | 69.2° | 60.1° |
C13 | C12 | H121 | H122 | 119.1° | 120.1° |
C12 | C13 | H131 | H132 | 117.1° | 120.0° |
C12 | C13 | C14 | H141 | 170.6° | 59.9° |
C12 | C13 | C14 | H142 | 70.9° | 60.1° |
C13 | C14 | C15 | H141 | 120.8° | 120.0° |
C13 | C14 | C15 | H142 | 120.8° | 120.0° |
C13 | C14 | C15 | C16 | 56.1° | 180.0° |
C14 | C13 | C12 | H121 | 48.7° | 60.0° |
C14 | C13 | C12 | H122 | 70.8° | 60.1° |
C14 | C13 | H131 | H132 | 117.0° | 120.0° |
C13 | C14 | H141 | H142 | 117.7° | 120.0° |
C13 | C14 | C15 | H151 | 176.3° | 60.0° |
C13 | C14 | C15 | H152 | 64.1° | 60.0° |
C14 | C15 | C16 | H151 | 120.2° | 120.0° |
C14 | C15 | C16 | H152 | 120.2° | 120.0° |
C14 | C15 | C16 | C17 | 164.3° | 180.0° |
C15 | C14 | C13 | H131 | 71.1° | 60.0° |
C15 | C14 | C13 | H132 | 170.8° | 60.0° |
C15 | C14 | H141 | H142 | 117.7° | 120.0° |
C14 | C15 | H151 | H152 | 119.3° | 120.0° |
C14 | C15 | C16 | H161 | 75.2° | 60.0° |
C14 | C15 | C16 | H162 | 43.8° | 60.0° |
C15 | C16 | C17 | H161 | 120.5° | 119.9° |
C15 | C16 | C17 | H162 | 120.5° | 120.0° |
C15 | C16 | C17 | C18 | 65.1° | 180.0° |
C16 | C15 | C14 | H141 | 64.7° | 60.0° |
C16 | C15 | C14 | H142 | 176.9° | 60.0° |
C16 | C15 | H151 | H152 | 119.3° | 120.0° |
C15 | C16 | H161 | H162 | 118.5° | 120.0° |
C15 | C16 | C17 | H171 | 174.7° | 60.1° |
C15 | C16 | C17 | H172 | 55.2° | 60.0° |
C16 | C17 | C18 | H171 | 120.3° | 120.0° |
C16 | C17 | C18 | H172 | 120.3° | 120.0° |
C16 | C17 | C18 | N19 | 71.7° | 180.0° |
C17 | C16 | C15 | H151 | 44.0° | 60.0° |
C17 | C16 | C15 | H152 | 75.5° | 60.0° |
C17 | C16 | H161 | H162 | 118.4° | 120.0° |
C16 | C17 | H171 | H172 | 119.2° | 120.1° |
C16 | C17 | C18 | H181 | 167.8° | 60.0° |
C16 | C17 | C18 | H182 | 48.8° | 60.0° |
C17 | C18 | N19 | H181 | 120.5° | 120.0° |
C17 | C18 | N19 | H182 | 120.5° | 120.0° |
C17 | C18 | N19 | C20 | 81.4° | 180.0° |
C18 | C17 | C16 | H161 | 55.4° | 60.1° |
C18 | C17 | C16 | H162 | 174.4° | 60.0° |
C18 | C17 | H171 | H172 | 119.2° | 120.0° |
C17 | C18 | H181 | H182 | 118.4° | 120.0° |
C17 | C18 | N19 | H19 | 98.7° | 0.0° |
C18 | N19 | C20 | H19 | 180.0° | 180.0° |
C18 | N19 | C20 | C21 | 173.9° | 180.0° |
C18 | N19 | C20 | O27 | 8.5° | 0.0° |
N19 | C18 | C17 | H171 | 48.5° | 60.0° |
N19 | C18 | C17 | H172 | 168.0° | 60.0° |
N19 | C18 | H181 | H182 | 118.4° | 120.0° |
N19 | C20 | C21 | O27 | 177.6° | 180.0° |
N19 | C20 | C21 | C22 | 11.2° | 180.0° |
N19 | C20 | C21 | C26 | 165.0° | 0.3° |
C20 | N19 | C18 | H181 | 39.2° | 60.0° |
C20 | N19 | C18 | H182 | 158.1° | 60.0° |
C20 | C21 | C22 | C26 | 176.1° | 179.7° |
C20 | C21 | C22 | C23 | 172.9° | 180.0° |
C20 | C21 | C22 | O30 | 6.3° | 0.0° |
C20 | C21 | C26 | C25 | 177.1° | 179.8° |
C21 | C20 | N19 | H19 | 6.0° | 0.0° |
C20 | C21 | C26 | H26 | 2.9° | 0.0° |
O27 | C20 | C21 | C22 | 171.2° | 0.0° |
O27 | C20 | C21 | C26 | 12.6° | 179.7° |
O27 | C20 | N19 | H19 | 171.6° | 180.0° |
C21 | C22 | C23 | O30 | 179.3° | 180.0° |
C21 | C22 | C23 | C24 | 4.6° | 0.0° |
C21 | C22 | C23 | O31 | 175.6° | 180.0° |
C22 | C21 | C26 | C25 | 0.6° | 0.5° |
C22 | C21 | C26 | H26 | 179.4° | 179.7° |
C21 | C22 | O30 | H30 | 180.0° | 90.0° |
C26 | C21 | C22 | C23 | 3.2° | 0.3° |
C26 | C21 | C22 | O30 | 177.6° | 179.8° |
C21 | C26 | C25 | C24 | 3.0° | 0.5° |
C21 | C26 | C25 | H26 | 180.0° | 179.8° |
C21 | C26 | C25 | H25 | 177.0° | 179.7° |
C22 | C23 | C24 | O31 | 179.8° | 180.0° |
C22 | C23 | C24 | C25 | 2.1° | 0.0° |
C23 | C22 | O30 | H30 | 0.7° | 90.1° |
C22 | C23 | C24 | H24 | 177.9° | 180.0° |
C22 | C23 | O31 | H31 | 180.0° | 90.0° |
O30 | C22 | C23 | C24 | 176.2° | 180.0° |
O30 | C22 | C23 | O31 | 3.7° | 0.0° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 1.6° | 0.2° |
C24 | C23 | O31 | H31 | 0.2° | 90.0° |
C23 | C24 | C25 | H25 | 178.4° | 179.9° |
O31 | C23 | C24 | C25 | 178.0° | 180.0° |
O31 | C23 | C24 | H24 | 1.9° | 0.0° |
C24 | C25 | C26 | H25 | 180.0° | 179.9° |
C24 | C25 | C26 | H26 | 177.0° | 179.7° |
C26 | C25 | C24 | H24 | 178.4° | 179.8° |
H4 | C4 | C5 | H5 | 5.1° | 0.0° |
H5 | C5 | C6 | H6 | 3.6° | 0.1° |
H10 | N10 | C11 | H111 | 101.0° | 120.0° |
H10 | N10 | C11 | H112 | 139.5° | 119.9° |
H111 | C11 | C12 | H121 | 170.6° | 180.0° |
H111 | C11 | C12 | H122 | 70.0° | 60.0° |
H112 | C11 | C12 | H121 | 51.1° | 60.0° |
H112 | C11 | C12 | H122 | 170.5° | 180.0° |
H121 | C12 | C13 | H131 | 169.6° | 180.0° |
H121 | C12 | C13 | H132 | 72.3° | 59.9° |
H122 | C12 | C13 | H131 | 50.2° | 59.9° |
H122 | C12 | C13 | H132 | 168.3° | 180.0° |
H131 | C13 | C14 | H141 | 49.7° | 180.0° |
H131 | C13 | C14 | H142 | 168.1° | 60.0° |
H132 | C13 | C14 | H141 | 68.5° | 60.0° |
H132 | C13 | C14 | H142 | 50.0° | NaN° |
H141 | C14 | C15 | H151 | 55.6° | 180.0° |
H141 | C14 | C15 | H152 | 175.1° | 60.0° |
H142 | C14 | C15 | H151 | 62.9° | 59.9° |
H142 | C14 | C15 | H152 | 56.7° | 180.0° |
H151 | C15 | C16 | H161 | 164.5° | 180.0° |
H151 | C15 | C16 | H162 | 76.5° | 60.0° |
H152 | C15 | C16 | H161 | 45.0° | 60.0° |
H152 | C15 | C16 | H162 | 164.0° | 180.0° |
H161 | C16 | C17 | H171 | 64.8° | 180.0° |
H161 | C16 | C17 | H172 | 175.7° | 59.9° |
H162 | C16 | C17 | H171 | 54.1° | 59.9° |
H162 | C16 | C17 | H172 | 65.4° | 180.0° |
H171 | C17 | C18 | H181 | 72.0° | 180.0° |
H171 | C17 | C18 | H182 | 169.1° | 59.9° |
H172 | C17 | C18 | H181 | 47.5° | 60.0° |
H172 | C17 | C18 | H182 | 71.5° | 179.9° |
H181 | C18 | N19 | H19 | 140.8° | 120.0° |
H182 | C18 | N19 | H19 | 21.9° | 120.0° |
H26 | C26 | C25 | H25 | 3.0° | 0.1° |
H24 | C24 | C25 | H25 | 1.6° | 0.1° |