JC3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O17 | C16 | doub | 1.22Å | 1.22Å | |
C14 | C13 | sing | 1.54Å | 1.56Å | |
C14 | C15 | sing | 1.51Å | 1.47Å | |
C16 | C15 | sing | 1.41Å | 1.50Å | |
C16 | N18 | sing | 1.35Å | 1.48Å | |
C13 | C12 | sing | 1.54Å | 1.54Å | |
C15 | C11 | doub | 1.36Å | 1.50Å | |
C19 | N18 | sing | 1.47Å | 1.45Å | |
N18 | C9 | sing | 1.36Å | 1.48Å | |
C12 | C11 | sing | 1.51Å | 1.47Å | |
C11 | N10 | sing | 1.33Å | 1.42Å | |
C9 | N10 | doub | 1.32Å | 1.48Å | |
C9 | N8 | sing | 1.37Å | 1.47Å | |
N8 | C6 | sing | 1.46Å | 1.49Å | |
C6 | C7 | sing | 1.53Å | 1.56Å | |
C6 | C5 | sing | 1.53Å | 1.45Å | |
C7 | N2 | sing | 1.47Å | 1.45Å | |
C5 | C4 | sing | 1.53Å | 1.44Å | |
N2 | C1 | sing | 1.47Å | 1.21Å | |
N2 | C3 | sing | 1.47Å | 1.44Å | |
C4 | C3 | sing | 1.53Å | 1.55Å | |
C4 | C20 | sing | 1.51Å | 1.58Å | |
C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C1 | H012 | sing | 1.09Å | 1.10Å | |
C1 | H013 | sing | 1.09Å | 1.10Å | |
C1 | H011 | sing | 1.09Å | 1.10Å | |
C3 | H031 | sing | 1.09Å | 1.10Å | |
C3 | H032 | sing | 1.09Å | 1.10Å | |
C4 | H041 | sing | 1.09Å | 1.10Å | |
C5 | H051 | sing | 1.09Å | 1.10Å | |
C5 | H052 | sing | 1.09Å | 1.10Å | |
C6 | H061 | sing | 1.09Å | 1.10Å | |
C7 | H071 | sing | 1.09Å | 1.10Å | |
C7 | H072 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C19 | H193 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
N8 | H081 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O17 | C16 | C15 | 121.1° | 120.6° |
O17 | C16 | N18 | 123.4° | 120.6° |
C13 | C14 | C15 | 106.7° | 105.1° |
C14 | C13 | C12 | 103.0° | 102.1° |
C14 | C13 | H131 | 111.1° | 110.9° |
C14 | C13 | H132 | 111.1° | 111.1° |
C13 | C14 | H142 | 110.2° | 110.3° |
C13 | C14 | H141 | 110.2° | 110.4° |
C14 | C15 | C16 | 131.6° | 130.8° |
C14 | C15 | C11 | 106.9° | 110.2° |
C15 | C14 | H142 | 110.1° | 110.3° |
C15 | C14 | H141 | 110.2° | 110.3° |
C15 | C16 | N18 | 115.5° | 118.8° |
C16 | C15 | C11 | 121.5° | 119.0° |
C16 | N18 | C19 | 121.9° | 120.2° |
C16 | N18 | C9 | 122.7° | 119.6° |
C13 | C12 | C11 | 105.3° | 105.1° |
C12 | C13 | H131 | 111.0° | 110.8° |
C12 | C13 | H132 | 111.1° | 110.9° |
C13 | C12 | H121 | 110.5° | 110.3° |
C13 | C12 | H122 | 110.5° | 110.3° |
C15 | C11 | C12 | 109.9° | 110.0° |
C15 | C11 | N10 | 120.9° | 119.7° |
C19 | N18 | C9 | 115.4° | 120.2° |
N18 | C19 | H193 | 109.5° | 109.5° |
N18 | C19 | H191 | 109.4° | 109.5° |
N18 | C19 | H192 | 109.5° | 109.4° |
N18 | C9 | N10 | 119.7° | 121.1° |
N18 | C9 | N8 | 120.9° | 119.4° |
C12 | C11 | N10 | 129.2° | 130.3° |
C11 | C12 | H121 | 110.5° | 110.3° |
C11 | C12 | H122 | 110.5° | 110.3° |
C11 | N10 | C9 | 119.7° | 121.6° |
N10 | C9 | N8 | 119.4° | 119.4° |
C9 | N8 | C6 | 115.2° | 120.0° |
C9 | N8 | H081 | 122.4° | 120.0° |
N8 | C6 | C7 | 116.0° | 109.5° |
N8 | C6 | C5 | 106.1° | 109.5° |
N8 | C6 | H061 | 106.9° | 109.5° |
C6 | N8 | H081 | 122.4° | 120.0° |
C7 | C6 | C5 | 114.0° | 109.3° |
C6 | C7 | N2 | 114.7° | 109.5° |
C7 | C6 | H061 | 106.0° | 109.5° |
C6 | C7 | H071 | 108.1° | 109.5° |
C6 | C7 | H072 | 108.2° | 109.4° |
C6 | C5 | C4 | 106.2° | 109.1° |
C6 | C5 | H051 | 110.3° | 109.5° |
C6 | C5 | H052 | 110.3° | 109.6° |
C5 | C6 | H061 | 107.3° | 109.5° |
C7 | N2 | C1 | 111.6° | 111.0° |
C7 | N2 | C3 | 120.3° | 111.2° |
N2 | C7 | H071 | 108.1° | 109.5° |
N2 | C7 | H072 | 108.1° | 109.5° |
C5 | C4 | C3 | 111.2° | 109.3° |
C5 | C4 | C20 | 111.4° | 109.5° |
C5 | C4 | H041 | 109.2° | 109.6° |
C4 | C5 | H051 | 110.3° | 109.5° |
C4 | C5 | H052 | 110.3° | 109.5° |
C1 | N2 | C3 | 107.6° | 111.0° |
N2 | C1 | H012 | 109.5° | 109.4° |
N2 | C1 | H013 | 109.5° | 109.5° |
N2 | C1 | H011 | 109.5° | 109.5° |
N2 | C3 | C4 | 113.8° | 109.5° |
N2 | C3 | H031 | 108.4° | 109.5° |
N2 | C3 | H032 | 108.4° | 109.4° |
C3 | C4 | C20 | 109.9° | 109.5° |
C4 | C3 | H031 | 108.4° | 109.5° |
C4 | C3 | H032 | 108.3° | 109.5° |
C3 | C4 | H041 | 107.7° | 109.5° |
C4 | C20 | C21 | 119.5° | 120.0° |
C4 | C20 | C25 | 119.3° | 119.9° |
C20 | C4 | H041 | 107.3° | 109.5° |
C21 | C20 | C25 | 121.2° | 120.1° |
C20 | C21 | C22 | 119.3° | 120.0° |
C20 | C21 | H211 | 120.3° | 120.1° |
C20 | C25 | C24 | 119.2° | 119.9° |
C20 | C25 | H251 | 120.4° | 120.1° |
C21 | C22 | C23 | 119.6° | 120.0° |
C22 | C21 | H211 | 120.4° | 120.0° |
C21 | C22 | H221 | 120.2° | 120.0° |
C25 | C24 | C23 | 118.9° | 120.0° |
C25 | C24 | H241 | 120.5° | 120.0° |
C24 | C25 | H251 | 120.4° | 120.0° |
C22 | C23 | C24 | 121.8° | 120.0° |
C23 | C22 | H221 | 120.2° | 120.0° |
C22 | C23 | H231 | 119.1° | 120.0° |
C23 | C24 | H241 | 120.6° | 120.0° |
C24 | C23 | H231 | 119.1° | 120.0° |
H131 | C13 | H132 | 109.5° | 110.8° |
H012 | C1 | H013 | 109.5° | 109.4° |
H012 | C1 | H011 | 109.4° | 109.5° |
H013 | C1 | H011 | 109.5° | 109.5° |
H031 | C3 | H032 | 109.5° | 109.4° |
H051 | C5 | H052 | 109.5° | 109.5° |
H071 | C7 | H072 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 110.4° |
H142 | C14 | H141 | 109.5° | 110.3° |
H193 | C19 | H191 | 109.5° | 109.5° |
H193 | C19 | H192 | 109.5° | 109.5° |
H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O17 | C16 | C15 | C14 | 0.2° | 0.1° |
O17 | C16 | C15 | N18 | 179.2° | 179.9° |
O17 | C16 | C15 | C11 | 178.3° | 180.0° |
O17 | C16 | N18 | C19 | 1.0° | 0.1° |
O17 | C16 | N18 | C9 | 178.7° | 180.0° |
C13 | C14 | C15 | H142 | 119.6° | 118.9° |
C13 | C14 | C15 | H141 | 119.6° | 119.0° |
C13 | C14 | C15 | C16 | 161.8° | 163.0° |
C14 | C13 | C12 | H131 | 119.0° | 118.1° |
C14 | C13 | C12 | H132 | 119.0° | 118.4° |
C13 | C14 | C15 | C11 | 16.8° | 17.0° |
C14 | C13 | C12 | C11 | 27.5° | 26.0° |
C14 | C13 | H131 | H132 | 123.0° | 123.8° |
C14 | C13 | C12 | H121 | 91.8° | 144.9° |
C14 | C13 | C12 | H122 | 146.8° | 92.9° |
C13 | C14 | H142 | H141 | 121.3° | 122.2° |
C14 | C15 | C16 | C11 | 178.5° | 179.9° |
C14 | C15 | C16 | N18 | 179.4° | 180.0° |
C15 | C14 | C13 | C12 | 27.5° | 25.9° |
C14 | C15 | C11 | C12 | 1.0° | 0.1° |
C14 | C15 | C11 | N10 | 179.5° | 180.0° |
C15 | C14 | C13 | H131 | 146.4° | 144.0° |
C15 | C14 | C13 | H132 | 91.5° | 92.3° |
C15 | C14 | H142 | H141 | 121.3° | 122.1° |
C15 | C16 | N18 | C19 | 179.8° | 180.0° |
C15 | C16 | N18 | C9 | 0.5° | 0.1° |
C16 | C15 | C11 | C12 | 179.8° | 180.0° |
C16 | C15 | C11 | N10 | 0.7° | 0.0° |
C16 | C15 | C14 | H142 | 42.2° | 78.1° |
C16 | C15 | C14 | H141 | 78.6° | 44.0° |
N18 | C16 | C15 | C11 | 0.9° | 0.1° |
C16 | N18 | C19 | C9 | 179.8° | 179.9° |
C16 | N18 | C9 | N10 | 0.2° | 0.1° |
C16 | N18 | C9 | N8 | 179.3° | 179.9° |
C16 | N18 | C19 | H193 | 180.0° | 0.0° |
C16 | N18 | C19 | H191 | 60.0° | 120.0° |
C16 | N18 | C19 | H192 | 60.0° | 120.0° |
C13 | C12 | C11 | C15 | 18.5° | 17.1° |
C13 | C12 | C11 | H121 | 119.3° | 118.9° |
C13 | C12 | C11 | H122 | 119.3° | 118.8° |
C13 | C12 | C11 | N10 | 162.0° | 163.0° |
C12 | C13 | H131 | H132 | 123.0° | 123.5° |
C13 | C12 | H121 | H122 | 121.9° | 122.1° |
C12 | C13 | C14 | H142 | 147.0° | 93.0° |
C12 | C13 | C14 | H141 | 92.1° | 144.8° |
C15 | C11 | C12 | N10 | 179.5° | 179.9° |
C15 | C11 | N10 | C9 | 0.0° | 0.1° |
C15 | C11 | C12 | H121 | 100.8° | 136.0° |
C15 | C11 | C12 | H122 | 137.8° | 101.8° |
C11 | C15 | C14 | H142 | 136.4° | 101.9° |
C11 | C15 | C14 | H141 | 102.8° | 135.9° |
C19 | N18 | C9 | N10 | 179.5° | 180.0° |
C19 | N18 | C9 | N8 | 0.4° | 0.0° |
N18 | C19 | H193 | H191 | 120.0° | 120.0° |
N18 | C19 | H193 | H192 | 120.0° | 120.0° |
N18 | C19 | H191 | H192 | 120.0° | 119.9° |
N18 | C9 | N10 | C11 | 0.5° | 0.1° |
N18 | C9 | N10 | N8 | 179.1° | 180.0° |
N18 | C9 | N8 | C6 | 178.4° | 180.0° |
C9 | N18 | C19 | H193 | 0.2° | 180.0° |
C9 | N18 | C19 | H191 | 119.8° | 59.9° |
C9 | N18 | C19 | H192 | 120.3° | 60.0° |
N18 | C9 | N8 | H081 | 1.6° | 0.0° |
C12 | C11 | N10 | C9 | 179.4° | 180.0° |
C11 | C12 | C13 | H131 | 146.5° | 144.1° |
C11 | C12 | C13 | H132 | 91.5° | 92.4° |
C11 | C12 | H121 | H122 | 121.9° | 122.2° |
C11 | N10 | C9 | N8 | 179.6° | 179.9° |
N10 | C11 | C12 | H121 | 78.6° | 44.1° |
N10 | C11 | C12 | H122 | 42.7° | 78.2° |
N10 | C9 | N8 | C6 | 2.5° | 0.0° |
N10 | C9 | N8 | H081 | 177.5° | 180.0° |
C9 | N8 | C6 | H081 | 180.0° | 179.9° |
C9 | N8 | C6 | C7 | 87.2° | 85.0° |
C9 | N8 | C6 | C5 | 145.1° | 155.2° |
C9 | N8 | C6 | H061 | 30.9° | 35.1° |
N8 | C6 | C7 | C5 | 123.7° | 120.0° |
N8 | C6 | C7 | H061 | 118.5° | 120.1° |
N8 | C6 | C5 | H061 | 114.0° | 120.1° |
N8 | C6 | C7 | N2 | 160.5° | 179.2° |
N8 | C6 | C5 | C4 | 170.1° | 177.6° |
N8 | C6 | C5 | H051 | 70.4° | 62.5° |
N8 | C6 | C5 | H052 | 50.6° | 57.7° |
N8 | C6 | C7 | H071 | 78.7° | 60.8° |
N8 | C6 | C7 | H072 | 39.8° | 59.2° |
C7 | C6 | C5 | H061 | 117.1° | 119.9° |
C6 | C7 | N2 | H071 | 120.8° | 120.0° |
C6 | C7 | N2 | H072 | 120.8° | 120.0° |
C7 | C6 | C5 | C4 | 61.0° | 57.7° |
C6 | C7 | N2 | C1 | 145.5° | 174.2° |
C6 | C7 | N2 | C3 | 18.0° | 61.7° |
C7 | C6 | C5 | H051 | 58.5° | 177.6° |
C7 | C6 | C5 | H052 | 179.6° | 62.3° |
C6 | C7 | H071 | H072 | 117.6° | 120.0° |
C7 | C6 | N8 | H081 | 92.8° | 95.0° |
C5 | C6 | C7 | N2 | 36.8° | 59.2° |
C6 | C5 | C4 | H051 | 119.5° | 119.9° |
C6 | C5 | C4 | H052 | 119.5° | 120.0° |
C6 | C5 | C4 | C3 | 66.7° | 57.7° |
C6 | C5 | C4 | C20 | 170.3° | 177.6° |
C6 | C5 | C4 | H041 | 52.0° | 62.3° |
C6 | C5 | H051 | H052 | 121.6° | 120.2° |
C5 | C6 | C7 | H071 | 157.5° | 179.2° |
C5 | C6 | C7 | H072 | 84.0° | 60.8° |
C5 | C6 | N8 | H081 | 34.9° | 24.8° |
C7 | N2 | C1 | C3 | 134.0° | 124.2° |
C7 | N2 | C3 | C4 | 23.9° | 61.8° |
C7 | N2 | C1 | H012 | 180.0° | 64.0° |
C7 | N2 | C1 | H013 | 60.0° | 176.1° |
C7 | N2 | C1 | H011 | 60.0° | 56.0° |
C7 | N2 | C3 | H031 | 144.6° | 58.3° |
C7 | N2 | C3 | H032 | 96.7° | 178.2° |
N2 | C7 | C6 | H061 | 81.0° | 60.8° |
N2 | C7 | H071 | H072 | 117.6° | 120.0° |
C5 | C4 | C3 | N2 | 49.1° | 59.2° |
C5 | C4 | C3 | C20 | 123.8° | 119.9° |
C5 | C4 | C3 | H041 | 119.6° | 120.0° |
C5 | C4 | C20 | H041 | 119.5° | 120.1° |
C5 | C4 | C20 | C21 | 41.0° | 120.2° |
C5 | C4 | C20 | C25 | 138.4° | 59.5° |
C5 | C4 | C3 | H031 | 169.8° | 60.8° |
C5 | C4 | C3 | H032 | 71.5° | 179.2° |
C4 | C5 | H051 | H052 | 121.5° | 120.2° |
C4 | C5 | C6 | H061 | 56.1° | 62.3° |
C1 | N2 | C3 | C4 | 153.2° | 174.1° |
N2 | C1 | H012 | H013 | 120.0° | 119.9° |
N2 | C1 | H012 | H011 | 120.0° | 120.0° |
N2 | C1 | H013 | H011 | 120.0° | 120.0° |
C1 | N2 | C3 | H031 | 86.1° | 65.8° |
C1 | N2 | C3 | H032 | 32.6° | 54.1° |
C1 | N2 | C7 | H071 | 93.7° | 54.1° |
C1 | N2 | C7 | H072 | 24.7° | 65.9° |
N2 | C3 | C4 | H031 | 120.7° | 120.1° |
N2 | C3 | C4 | H032 | 120.6° | 120.0° |
N2 | C3 | C4 | C20 | 173.0° | 179.2° |
C3 | N2 | C1 | H012 | 46.0° | 60.2° |
C3 | N2 | C1 | H013 | 166.0° | 59.7° |
C3 | N2 | C1 | H011 | 74.0° | 179.8° |
N2 | C3 | H031 | H032 | 118.0° | 119.9° |
N2 | C3 | C4 | H041 | 70.4° | 60.8° |
C3 | N2 | C7 | H071 | 138.8° | 178.2° |
C3 | N2 | C7 | H072 | 102.7° | 58.2° |
C3 | C4 | C20 | H041 | 116.8° | 120.1° |
C3 | C4 | C20 | C21 | 82.7° | 120.0° |
C3 | C4 | C20 | C25 | 97.9° | 60.3° |
C4 | C3 | H031 | H032 | 118.0° | 120.0° |
C3 | C4 | C5 | H051 | 52.8° | 177.5° |
C3 | C4 | C5 | H052 | 173.8° | 62.3° |
C4 | C20 | C21 | C25 | 179.4° | 179.7° |
C4 | C20 | C21 | C22 | 179.6° | 179.7° |
C4 | C20 | C25 | C24 | 179.0° | 179.8° |
C4 | C20 | C21 | H211 | 0.4° | 0.3° |
C20 | C4 | C3 | H031 | 66.4° | 59.1° |
C20 | C4 | C3 | H032 | 52.3° | 60.9° |
C20 | C4 | C5 | H051 | 70.2° | 62.5° |
C20 | C4 | C5 | H052 | 50.8° | 57.6° |
C4 | C20 | C25 | H251 | 1.0° | 0.3° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C21 | C20 | C25 | C24 | 0.4° | 0.1° |
C20 | C21 | C22 | C23 | 0.4° | 0.0° |
C20 | C21 | C22 | H221 | 179.6° | 180.0° |
C21 | C20 | C4 | H041 | 160.5° | 0.0° |
C21 | C20 | C25 | H251 | 179.6° | 180.0° |
C25 | C20 | C21 | C22 | 0.1° | 0.0° |
C20 | C25 | C24 | H251 | 180.0° | 179.9° |
C20 | C25 | C24 | C23 | 0.7° | 0.1° |
C25 | C20 | C21 | H211 | 179.9° | 180.0° |
C20 | C25 | C24 | H241 | 179.3° | 180.0° |
C25 | C20 | C4 | H041 | 19.0° | 179.6° |
C21 | C22 | C23 | H221 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.1° | 0.0° |
C21 | C22 | C23 | H231 | 179.9° | 179.9° |
C25 | C24 | C23 | C22 | 0.4° | 0.1° |
C25 | C24 | C23 | H241 | 180.0° | 179.9° |
C25 | C24 | C23 | H231 | 179.5° | 179.9° |
C22 | C23 | C24 | H231 | 180.0° | 180.0° |
C23 | C22 | C21 | H211 | 179.6° | 180.0° |
C22 | C23 | C24 | H241 | 179.6° | 180.0° |
C24 | C23 | C22 | H221 | 179.9° | 180.0° |
C23 | C24 | C25 | H251 | 179.3° | 179.9° |
H131 | C13 | C12 | H121 | 27.2° | 97.0° |
H131 | C13 | C12 | H122 | 94.2° | 25.2° |
H131 | C13 | C14 | H142 | 94.0° | 25.2° |
H131 | C13 | C14 | H141 | 26.9° | 97.0° |
H132 | C13 | C12 | H121 | 149.2° | 26.5° |
H132 | C13 | C12 | H122 | 27.9° | 148.7° |
H132 | C13 | C14 | H142 | 28.1° | 148.8° |
H132 | C13 | C14 | H141 | 148.9° | 26.6° |
H211 | C21 | C22 | H221 | 0.4° | 0.0° |
H221 | C22 | C23 | H231 | 0.1° | 0.0° |
H241 | C24 | C23 | H231 | 0.5° | 0.0° |
H241 | C24 | C25 | H251 | 0.7° | 0.1° |
H012 | C1 | H013 | H011 | 120.0° | 120.0° |
H031 | C3 | C4 | H041 | 50.2° | 179.1° |
H032 | C3 | C4 | H041 | 168.9° | 59.2° |
H041 | C4 | C5 | H051 | 171.5° | 57.5° |
H041 | C4 | C5 | H052 | 67.5° | 177.7° |
H051 | C5 | C6 | H061 | 175.6° | 57.6° |
H052 | C5 | C6 | H061 | 63.4° | 177.8° |
H061 | C6 | C7 | H071 | 39.7° | 59.3° |
H061 | C6 | C7 | H072 | 158.2° | 179.3° |
H061 | C6 | N8 | H081 | 149.2° | 144.9° |
H193 | C19 | H191 | H192 | 120.0° | 120.0° |