ZPR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O2 | doub | 1.21Å | 1.43Å | |
C1 | C3 | sing | 1.51Å | 1.55Å | |
C1 | H11 | sing | 1.08Å | 1.10Å | |
C3 | C4 | sing | 1.55Å | 1.53Å | |
C3 | N7 | sing | 1.47Å | 1.46Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.55Å | 1.48Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.54Å | 1.50Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | N7 | sing | 1.47Å | 1.47Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
N7 | C8 | sing | 1.35Å | 1.35Å | |
C8 | O9 | doub | 1.21Å | 1.24Å | |
C8 | C10 | sing | 1.51Å | 1.53Å | |
C10 | C11 | sing | 1.54Å | 1.52Å | |
C10 | N14 | sing | 1.47Å | 1.46Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C11 | C12 | sing | 1.55Å | 1.49Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.11Å | |
C12 | C13 | sing | 1.55Å | 1.52Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C13 | N14 | sing | 1.48Å | 1.48Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.11Å | |
N14 | C15 | sing | 1.35Å | 1.34Å | |
C15 | O16 | doub | 1.21Å | 1.24Å | |
C15 | O17 | sing | 1.35Å | 1.32Å | |
O17 | C18 | sing | 1.45Å | 1.41Å | |
C18 | C19 | sing | 1.51Å | 1.50Å | |
C18 | H181 | sing | 1.09Å | 1.11Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | H201 | sing | 1.08Å | 1.10Å | |
C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | H211 | sing | 1.08Å | 1.10Å | |
C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | H221 | sing | 1.08Å | 1.10Å | |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | H231 | sing | 1.08Å | 1.10Å | |
C24 | H241 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C1 | C3 | 110.5° | 120.0° |
O2 | C1 | H11 | 121.4° | 120.0° |
C3 | C1 | H11 | 128.1° | 120.0° |
C1 | C3 | C4 | 112.1° | 110.4° |
C1 | C3 | N7 | 111.3° | 110.4° |
C1 | C3 | H31 | 104.5° | 110.3° |
C4 | C3 | N7 | 103.1° | 104.9° |
C4 | C3 | H31 | 112.6° | 110.3° |
C3 | C4 | C5 | 104.2° | 101.6° |
C3 | C4 | H41 | 114.2° | 111.0° |
C3 | C4 | H42 | 114.3° | 111.0° |
N7 | C3 | H31 | 113.4° | 110.4° |
C3 | N7 | C6 | 111.7° | 108.6° |
C3 | N7 | C8 | 122.9° | 125.7° |
C5 | C4 | H41 | 114.2° | 111.0° |
C5 | C4 | H42 | 114.2° | 111.0° |
C4 | C5 | C6 | 106.7° | 102.9° |
C4 | C5 | H51 | 113.2° | 110.7° |
C4 | C5 | H52 | 113.2° | 110.8° |
H41 | C4 | H42 | 96.3° | 110.9° |
C6 | C5 | H51 | 113.2° | 110.7° |
C6 | C5 | H52 | 113.3° | 110.7° |
C5 | C6 | N7 | 103.6° | 107.4° |
C5 | C6 | H61 | 114.4° | 109.9° |
C5 | C6 | H62 | 114.4° | 109.9° |
H51 | C5 | H52 | 97.2° | 110.8° |
N7 | C6 | H61 | 114.5° | 109.9° |
N7 | C6 | H62 | 114.5° | 109.8° |
C6 | N7 | C8 | 125.3° | 125.7° |
H61 | C6 | H62 | 96.0° | 110.0° |
N7 | C8 | O9 | 122.3° | 120.1° |
N7 | C8 | C10 | 116.8° | 120.0° |
O9 | C8 | C10 | 121.0° | 119.9° |
C8 | C10 | C11 | 111.1° | 109.9° |
C8 | C10 | N14 | 111.6° | 109.9° |
C8 | C10 | H101 | 104.9° | 109.9° |
C11 | C10 | N14 | 102.2° | 107.4° |
C11 | C10 | H101 | 113.9° | 109.8° |
C10 | C11 | C12 | 101.9° | 102.9° |
C10 | C11 | H111 | 115.1° | 110.7° |
C10 | C11 | H112 | 115.1° | 110.8° |
N14 | C10 | H101 | 113.4° | 109.8° |
C10 | N14 | C13 | 110.8° | 108.5° |
C10 | N14 | C15 | 123.2° | 125.8° |
C12 | C11 | H111 | 115.1° | 110.7° |
C12 | C11 | H112 | 115.1° | 110.7° |
C11 | C12 | C13 | 103.1° | 101.6° |
C11 | C12 | H121 | 114.6° | 111.0° |
C11 | C12 | H122 | 114.6° | 111.0° |
H111 | C11 | H112 | 95.3° | 110.8° |
C13 | C12 | H121 | 114.7° | 111.0° |
C13 | C12 | H122 | 114.6° | 111.0° |
C12 | C13 | N14 | 102.8° | 104.9° |
C12 | C13 | H131 | 114.7° | 110.3° |
C12 | C13 | H132 | 114.7° | 110.4° |
H121 | C12 | H122 | 95.8° | 110.9° |
N14 | C13 | H131 | 114.8° | 110.4° |
N14 | C13 | H132 | 114.7° | 110.3° |
C13 | N14 | C15 | 125.9° | 125.7° |
H131 | C13 | H132 | 95.7° | 110.4° |
N14 | C15 | O16 | 121.8° | 120.0° |
N14 | C15 | O17 | 115.9° | 119.9° |
O16 | C15 | O17 | 122.3° | 120.0° |
C15 | O17 | C18 | 115.2° | 120.0° |
O17 | C18 | C19 | 108.7° | 109.5° |
O17 | C18 | H181 | 112.4° | 109.5° |
O17 | C18 | H182 | 112.5° | 109.5° |
C19 | C18 | H181 | 112.5° | 109.5° |
C19 | C18 | H182 | 112.5° | 109.4° |
C18 | C19 | C20 | 120.5° | 120.0° |
C18 | C19 | C24 | 120.6° | 120.0° |
H181 | C18 | H182 | 98.0° | 109.5° |
C20 | C19 | C24 | 118.9° | 120.0° |
C19 | C20 | C21 | 120.8° | 120.0° |
C19 | C20 | H201 | 119.7° | 120.0° |
C19 | C24 | C23 | 120.8° | 120.0° |
C19 | C24 | H241 | 119.7° | 120.0° |
C21 | C20 | H201 | 119.4° | 120.0° |
C20 | C21 | C22 | 119.8° | 120.0° |
C20 | C21 | H211 | 120.0° | 120.0° |
C22 | C21 | H211 | 120.2° | 120.0° |
C21 | C22 | C23 | 119.8° | 120.0° |
C21 | C22 | H221 | 120.0° | 120.0° |
C23 | C22 | H221 | 120.2° | 120.0° |
C22 | C23 | C24 | 119.9° | 120.0° |
C22 | C23 | H231 | 120.3° | 120.0° |
C24 | C23 | H231 | 119.8° | 120.0° |
C23 | C24 | H241 | 119.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C1 | C3 | H11 | 179.9° | 179.7° |
O2 | C1 | C3 | C4 | 59.5° | 122.9° |
O2 | C1 | C3 | N7 | 55.4° | 121.6° |
O2 | C1 | C3 | H31 | 178.2° | 0.8° |
C1 | C3 | C4 | N7 | 119.9° | 118.9° |
C1 | C3 | C4 | H31 | 117.6° | 122.2° |
C1 | C3 | N7 | H31 | 117.6° | 122.2° |
C1 | C3 | C4 | C5 | 89.9° | 155.9° |
C1 | C3 | C4 | H41 | 35.3° | 37.8° |
C1 | C3 | C4 | H42 | 144.8° | 86.1° |
C1 | C3 | N7 | C6 | 103.7° | 142.9° |
C1 | C3 | N7 | C8 | 80.7° | 37.1° |
H11 | C1 | C3 | C4 | 120.5° | 57.3° |
H11 | C1 | C3 | N7 | 124.6° | 58.2° |
H11 | C1 | C3 | H31 | 1.8° | 179.5° |
C4 | C3 | N7 | H31 | 122.0° | 118.9° |
C3 | C4 | C5 | H41 | 125.3° | 118.1° |
C3 | C4 | C5 | H42 | 125.3° | 118.0° |
C3 | C4 | H41 | H42 | 120.2° | 123.9° |
C3 | C4 | C5 | C6 | 32.9° | 35.5° |
C3 | C4 | C5 | H51 | 92.4° | 153.9° |
C3 | C4 | C5 | H52 | 158.2° | 82.9° |
C4 | C3 | N7 | C6 | 16.7° | 24.0° |
C4 | C3 | N7 | C8 | 158.9° | 156.0° |
N7 | C3 | C4 | C5 | 29.9° | 37.0° |
N7 | C3 | C4 | H41 | 155.2° | 81.1° |
N7 | C3 | C4 | H42 | 95.3° | 155.0° |
C3 | N7 | C6 | C5 | 2.9° | 0.9° |
C3 | N7 | C6 | C8 | 175.5° | 180.0° |
C3 | N7 | C6 | H61 | 128.1° | 120.4° |
C3 | N7 | C6 | H62 | 122.3° | 118.5° |
C3 | N7 | C8 | O9 | 1.2° | 0.1° |
C3 | N7 | C8 | C10 | 179.6° | 179.8° |
H31 | C3 | C4 | C5 | 152.5° | 81.9° |
H31 | C3 | C4 | H41 | 82.2° | 160.0° |
H31 | C3 | C4 | H42 | 27.3° | 36.1° |
H31 | C3 | N7 | C6 | 138.7° | 94.8° |
H31 | C3 | N7 | C8 | 36.9° | 85.2° |
C5 | C4 | H41 | H42 | 120.1° | 123.9° |
C4 | C5 | C6 | H51 | 125.3° | 118.3° |
C4 | C5 | C6 | H52 | 125.3° | 118.4° |
C4 | C5 | H51 | H52 | 119.1° | 123.3° |
C4 | C5 | C6 | N7 | 22.4° | 22.3° |
C4 | C5 | C6 | H61 | 147.7° | 97.2° |
C4 | C5 | C6 | H62 | 102.9° | 141.7° |
H41 | C4 | C5 | C6 | 158.2° | 82.6° |
H41 | C4 | C5 | H51 | 32.9° | 35.7° |
H41 | C4 | C5 | H52 | 76.5° | 159.0° |
H42 | C4 | C5 | C6 | 92.4° | 153.6° |
H42 | C4 | C5 | H51 | 142.3° | 88.1° |
H42 | C4 | C5 | H52 | 32.9° | 35.2° |
C6 | C5 | H51 | H52 | 119.2° | 123.2° |
C5 | C6 | N7 | H61 | 125.2° | 119.5° |
C5 | C6 | N7 | H62 | 125.2° | 119.4° |
C5 | C6 | H61 | H62 | 120.2° | 121.1° |
C5 | C6 | N7 | C8 | 178.4° | 179.1° |
H51 | C5 | C6 | N7 | 102.8° | 140.6° |
H51 | C5 | C6 | H61 | 22.5° | 21.1° |
H51 | C5 | C6 | H62 | 131.9° | 100.0° |
H52 | C5 | C6 | N7 | 147.7° | 96.1° |
H52 | C5 | C6 | H61 | 87.0° | 144.4° |
H52 | C5 | C6 | H62 | 22.4° | 23.3° |
N7 | C6 | H61 | H62 | 120.4° | 121.0° |
C6 | N7 | C8 | O9 | 173.9° | 179.9° |
C6 | N7 | C8 | C10 | 5.3° | 0.2° |
H61 | C6 | N7 | C8 | 56.3° | 59.6° |
H62 | C6 | N7 | C8 | 53.2° | 61.5° |
N7 | C8 | O9 | C10 | 179.2° | 179.9° |
N7 | C8 | C10 | C11 | 83.5° | 90.2° |
N7 | C8 | C10 | N14 | 163.2° | 151.7° |
N7 | C8 | C10 | H101 | 40.0° | 30.8° |
O9 | C8 | C10 | C11 | 97.3° | 89.7° |
O9 | C8 | C10 | N14 | 16.0° | 28.3° |
O9 | C8 | C10 | H101 | 139.2° | 149.3° |
C8 | C10 | C11 | N14 | 119.1° | 119.6° |
C8 | C10 | C11 | H101 | 118.2° | 121.0° |
C8 | C10 | N14 | H101 | 118.2° | 121.0° |
C8 | C10 | C11 | C12 | 80.9° | 141.7° |
C8 | C10 | C11 | H111 | 44.4° | 23.3° |
C8 | C10 | C11 | H112 | 153.8° | 100.0° |
C8 | C10 | N14 | C13 | 100.0° | 118.4° |
C8 | C10 | N14 | C15 | 83.1° | 61.5° |
C11 | C10 | N14 | H101 | 123.0° | 119.4° |
C10 | C11 | C12 | H111 | 125.3° | 118.3° |
C10 | C11 | C12 | H112 | 125.3° | 118.4° |
C10 | C11 | H111 | H112 | 120.9° | 123.3° |
C10 | C11 | C12 | C13 | 43.7° | 35.4° |
C10 | C11 | C12 | H121 | 81.6° | 153.6° |
C10 | C11 | C12 | H122 | 169.0° | 82.6° |
C11 | C10 | N14 | C13 | 18.8° | 1.2° |
C11 | C10 | N14 | C15 | 158.2° | 178.9° |
N14 | C10 | C11 | C12 | 38.2° | 22.0° |
N14 | C10 | C11 | H111 | 163.5° | 96.3° |
N14 | C10 | C11 | H112 | 87.1° | 140.4° |
C10 | N14 | C13 | C12 | 7.8° | 24.3° |
C10 | N14 | C13 | C15 | 176.9° | 179.8° |
C10 | N14 | C13 | H131 | 133.0° | 94.6° |
C10 | N14 | C13 | H132 | 117.5° | 143.1° |
C10 | N14 | C15 | O16 | 0.8° | 0.3° |
C10 | N14 | C15 | O17 | 178.8° | 179.8° |
H101 | C10 | C11 | C12 | 160.9° | 97.4° |
H101 | C10 | C11 | H111 | 73.8° | 144.3° |
H101 | C10 | C11 | H112 | 35.6° | 21.0° |
H101 | C10 | N14 | C13 | 141.8° | 120.6° |
H101 | C10 | N14 | C15 | 35.2° | 59.5° |
C12 | C11 | H111 | H112 | 121.0° | 123.2° |
C11 | C12 | C13 | H121 | 125.2° | 118.1° |
C11 | C12 | C13 | H122 | 125.3° | 118.1° |
C11 | C12 | H121 | H122 | 120.5° | 123.9° |
C11 | C12 | C13 | N14 | 31.9° | 37.1° |
C11 | C12 | C13 | H131 | 157.2° | 81.8° |
C11 | C12 | C13 | H132 | 93.3° | 155.8° |
H111 | C11 | C12 | C13 | 169.0° | 82.9° |
H111 | C11 | C12 | H121 | 43.7° | 35.2° |
H111 | C11 | C12 | H122 | 65.8° | 159.1° |
H112 | C11 | C12 | C13 | 81.6° | 153.8° |
H112 | C11 | C12 | H121 | 153.1° | 88.0° |
H112 | C11 | C12 | H122 | 43.7° | 35.8° |
C13 | C12 | H121 | H122 | 120.5° | 123.9° |
C12 | C13 | N14 | H131 | 125.2° | 118.8° |
C12 | C13 | N14 | H132 | 125.3° | 118.8° |
C12 | C13 | H131 | H132 | 120.6° | 122.3° |
C12 | C13 | N14 | C15 | 175.4° | 155.9° |
H121 | C12 | C13 | N14 | 93.3° | 155.2° |
H121 | C12 | C13 | H131 | 32.0° | 36.2° |
H121 | C12 | C13 | H132 | 141.4° | 86.1° |
H122 | C12 | C13 | N14 | 157.2° | 81.0° |
H122 | C12 | C13 | H131 | 77.5° | 160.1° |
H122 | C12 | C13 | H132 | 31.9° | 37.8° |
N14 | C13 | H131 | H132 | 120.6° | 122.2° |
C13 | N14 | C15 | O16 | 177.3° | 179.9° |
C13 | N14 | C15 | O17 | 2.3° | 0.0° |
H131 | C13 | N14 | C15 | 50.1° | 85.3° |
H132 | C13 | N14 | C15 | 59.4° | 37.1° |
N14 | C15 | O16 | O17 | 179.6° | 179.9° |
N14 | C15 | O17 | C18 | 179.3° | 179.9° |
O16 | C15 | O17 | C18 | 0.4° | 0.0° |
C15 | O17 | C18 | C19 | 105.3° | 180.0° |
C15 | O17 | C18 | H181 | 20.0° | 60.0° |
C15 | O17 | C18 | H182 | 129.5° | 60.1° |
O17 | C18 | C19 | H181 | 125.2° | 120.0° |
O17 | C18 | C19 | H182 | 125.3° | 120.0° |
O17 | C18 | H181 | H182 | 118.4° | 120.0° |
O17 | C18 | C19 | C20 | 86.3° | 90.1° |
O17 | C18 | C19 | C24 | 93.1° | 90.2° |
C19 | C18 | H181 | H182 | 118.4° | 120.0° |
C18 | C19 | C20 | C24 | 179.5° | 179.7° |
C18 | C19 | C20 | C21 | 179.3° | 180.0° |
C18 | C19 | C20 | H201 | 0.7° | 0.0° |
C18 | C19 | C24 | C23 | 179.2° | 179.8° |
C18 | C19 | C24 | H241 | 0.8° | 0.2° |
H181 | C18 | C19 | C20 | 38.9° | 30.0° |
H181 | C18 | C19 | C24 | 141.6° | 149.7° |
H182 | C18 | C19 | C20 | 148.4° | 150.0° |
H182 | C18 | C19 | C24 | 32.1° | 29.7° |
C19 | C20 | C21 | H201 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.1° | 0.1° |
C19 | C20 | C21 | H211 | 179.9° | 180.0° |
C20 | C19 | C24 | C23 | 0.2° | 0.5° |
C20 | C19 | C24 | H241 | 179.8° | 179.9° |
C24 | C19 | C20 | C21 | 0.2° | 0.3° |
C24 | C19 | C20 | H201 | 179.9° | 179.7° |
C19 | C24 | C23 | C22 | 0.2° | 0.4° |
C19 | C24 | C23 | H241 | 180.0° | 179.6° |
C19 | C24 | C23 | H231 | 179.8° | 179.7° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.0° | 0.0° |
C20 | C21 | C22 | H221 | 180.0° | 180.0° |
H201 | C20 | C21 | C22 | 180.0° | 180.0° |
H201 | C20 | C21 | H211 | 0.1° | 0.0° |
C21 | C22 | C23 | H221 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.1° | 0.2° |
C21 | C22 | C23 | H231 | 179.9° | 180.0° |
H211 | C21 | C22 | C23 | 180.0° | 180.0° |
H211 | C21 | C22 | H221 | 0.0° | 0.0° |
C22 | C23 | C24 | H231 | 179.9° | 179.8° |
C22 | C23 | C24 | H241 | 179.8° | 180.0° |
H221 | C22 | C23 | C24 | 179.9° | 179.8° |
H221 | C22 | C23 | H231 | 0.1° | 0.0° |
H231 | C23 | C24 | H241 | 0.2° | 0.2° |