N19
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N21 | C20 | sing | 1.47Å | 1.47Å | |
N21 | C22 | sing | 1.47Å | 1.47Å | |
C41 | C20 | sing | 1.53Å | 1.53Å | |
C41 | C43 | sing | 1.51Å | 1.51Å | |
C20 | C19 | sing | 1.53Å | 1.51Å | |
C22 | C23 | sing | 1.54Å | 1.52Å | |
C43 | C44 | doub | 1.38Å | 1.38Å | Aromatic |
C43 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
C44 | C45 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | N18 | sing | 1.47Å | 1.47Å | |
C23 | N18 | sing | 1.47Å | 1.47Å | |
C48 | C47 | doub | 1.38Å | 1.38Å | Aromatic |
C45 | C46 | doub | 1.38Å | 1.37Å | Aromatic |
N18 | C9 | sing | 1.35Å | 1.34Å | |
C47 | C46 | sing | 1.38Å | 1.37Å | Aromatic |
C9 | O11 | doub | 1.21Å | 1.20Å | |
C9 | C8 | sing | 1.48Å | 1.49Å | |
C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | S24 | sing | 1.76Å | 1.77Å | |
N28 | S24 | sing | 1.66Å | 1.59Å | |
S24 | O27 | doub | 1.42Å | 1.40Å | |
S24 | O25 | doub | 1.42Å | 1.39Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C19 | H5 | sing | 1.09Å | 1.10Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
N21 | H8 | sing | 1.01Å | 1.00Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
N28 | H14 | sing | 0.97Å | 1.00Å | |
N28 | H15 | sing | 0.97Å | 1.00Å | |
C41 | H16 | sing | 1.09Å | 1.10Å | |
C41 | H17 | sing | 1.09Å | 1.10Å | |
C44 | H18 | sing | 1.08Å | 1.08Å | |
C45 | H19 | sing | 1.08Å | 1.08Å | |
C46 | H20 | sing | 1.08Å | 1.08Å | |
C47 | H21 | sing | 1.08Å | 1.08Å | |
C48 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | N21 | C22 | 120.3° | 111.3° |
N21 | C20 | C41 | 111.4° | 109.5° |
N21 | C20 | C19 | 114.0° | 109.3° |
N21 | C20 | H7 | 108.2° | 109.5° |
C20 | N21 | H8 | 106.7° | 111.0° |
N21 | C22 | C23 | 110.8° | 109.2° |
C22 | N21 | H8 | 106.7° | 111.0° |
N21 | C22 | H10 | 109.1° | 109.6° |
N21 | C22 | H11 | 109.1° | 109.5° |
C20 | C41 | C43 | 118.4° | 109.4° |
C41 | C20 | C19 | 108.1° | 109.5° |
C41 | C20 | H7 | 107.3° | 109.5° |
C20 | C41 | H16 | 107.2° | 109.5° |
C20 | C41 | H17 | 107.2° | 109.5° |
C41 | C43 | C44 | 120.5° | 120.0° |
C41 | C43 | C48 | 121.1° | 120.0° |
C43 | C41 | H16 | 107.2° | 109.4° |
C43 | C41 | H17 | 107.2° | 109.5° |
C20 | C19 | N18 | 115.1° | 108.5° |
C20 | C19 | H5 | 108.0° | 109.6° |
C20 | C19 | H6 | 108.1° | 109.8° |
C19 | C20 | H7 | 107.7° | 109.5° |
C22 | C23 | N18 | 109.8° | 108.3° |
C23 | C22 | H10 | 109.1° | 109.6° |
C23 | C22 | H11 | 109.1° | 109.4° |
C22 | C23 | H12 | 109.4° | 109.6° |
C22 | C23 | H13 | 109.4° | 109.6° |
C44 | C43 | C48 | 118.4° | 120.0° |
C43 | C44 | C45 | 120.8° | 120.0° |
C43 | C44 | H18 | 119.6° | 120.0° |
C43 | C48 | C47 | 120.7° | 120.0° |
C43 | C48 | H22 | 119.6° | 119.9° |
C44 | C45 | C46 | 120.2° | 120.0° |
C45 | C44 | H18 | 119.6° | 120.0° |
C44 | C45 | H19 | 119.9° | 120.0° |
C19 | N18 | C23 | 119.1° | 118.2° |
C19 | N18 | C9 | 118.7° | 120.9° |
N18 | C19 | H5 | 108.1° | 109.7° |
N18 | C19 | H6 | 108.0° | 109.6° |
C23 | N18 | C9 | 122.2° | 120.9° |
N18 | C23 | H12 | 109.4° | 110.0° |
N18 | C23 | H13 | 109.4° | 109.5° |
C48 | C47 | C46 | 120.3° | 120.0° |
C48 | C47 | H21 | 119.9° | 120.0° |
C47 | C48 | H22 | 119.6° | 120.0° |
C45 | C46 | C47 | 119.7° | 120.0° |
C46 | C45 | H19 | 119.9° | 120.0° |
C45 | C46 | H20 | 120.2° | 120.0° |
N18 | C9 | O11 | 121.9° | 120.0° |
N18 | C9 | C8 | 119.1° | 120.0° |
C47 | C46 | H20 | 120.1° | 119.9° |
C46 | C47 | H21 | 119.9° | 120.0° |
O11 | C9 | C8 | 118.8° | 120.0° |
C9 | C8 | C7 | 122.8° | 120.1° |
C9 | C8 | C3 | 118.0° | 120.1° |
C8 | C7 | C6 | 120.8° | 119.9° |
C7 | C8 | C3 | 118.8° | 119.7° |
C8 | C7 | H4 | 119.6° | 120.1° |
C7 | C6 | C5 | 119.3° | 120.1° |
C7 | C6 | H3 | 120.3° | 120.0° |
C6 | C7 | H4 | 119.6° | 120.0° |
C8 | C3 | C4 | 120.9° | 119.8° |
C8 | C3 | H1 | 119.6° | 120.1° |
C6 | C5 | C4 | 120.6° | 120.2° |
C6 | C5 | S24 | 120.4° | 119.8° |
C5 | C6 | H3 | 120.4° | 119.9° |
C3 | C4 | C5 | 119.5° | 120.2° |
C4 | C3 | H1 | 119.5° | 120.1° |
C3 | C4 | H2 | 120.3° | 119.9° |
C4 | C5 | S24 | 118.9° | 119.9° |
C5 | C4 | H2 | 120.2° | 119.9° |
C5 | S24 | N28 | 110.1° | 107.3° |
C5 | S24 | O27 | 107.0° | 106.4° |
C5 | S24 | O25 | 106.5° | 106.4° |
N28 | S24 | O27 | 108.0° | 106.4° |
N28 | S24 | O25 | 106.5° | 106.4° |
S24 | N28 | H14 | 109.5° | 120.0° |
S24 | N28 | H15 | 109.5° | 120.0° |
O27 | S24 | O25 | 118.5° | 123.1° |
H5 | C19 | H6 | 109.5° | 109.6° |
H10 | C22 | H11 | 109.5° | 109.5° |
H12 | C23 | H13 | 109.5° | 109.8° |
H14 | N28 | H15 | 109.4° | 120.0° |
H16 | C41 | H17 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | N21 | C22 | H8 | 121.5° | 124.1° |
N21 | C20 | C41 | C19 | 125.9° | 119.9° |
N21 | C20 | C41 | H7 | 118.2° | 120.1° |
N21 | C20 | C41 | C43 | 89.5° | 65.1° |
N21 | C20 | C19 | H7 | 120.0° | 119.9° |
C20 | N21 | C22 | C23 | 28.6° | 63.3° |
N21 | C20 | C19 | N18 | 37.6° | 53.8° |
N21 | C20 | C19 | H5 | 158.4° | 173.6° |
N21 | C20 | C19 | H6 | 83.2° | 66.0° |
C20 | N21 | C22 | H10 | 91.6° | 56.8° |
C20 | N21 | C22 | H11 | 148.8° | 177.0° |
N21 | C20 | C41 | H16 | 31.8° | 174.9° |
N21 | C20 | C41 | H17 | 149.2° | 54.9° |
C22 | N21 | C20 | C41 | 104.2° | 176.9° |
C22 | N21 | C20 | C19 | 18.5° | 63.1° |
N21 | C22 | C23 | H10 | 120.2° | 120.1° |
N21 | C22 | C23 | H11 | 120.2° | 119.8° |
N21 | C22 | C23 | N18 | 56.7° | 54.1° |
C22 | N21 | C20 | H7 | 138.2° | 56.8° |
N21 | C22 | H10 | H11 | 119.3° | 120.1° |
N21 | C22 | C23 | H12 | 176.8° | 65.8° |
N21 | C22 | C23 | H13 | 63.3° | 173.6° |
C20 | C41 | C43 | H16 | 121.3° | 120.0° |
C20 | C41 | C43 | H17 | 121.3° | 120.0° |
C41 | C20 | C19 | H7 | 115.6° | 120.1° |
C20 | C41 | C43 | C44 | 116.9° | 90.0° |
C20 | C41 | C43 | C48 | 66.9° | 90.3° |
C41 | C20 | C19 | N18 | 86.8° | 173.8° |
C41 | C20 | C19 | H5 | 34.1° | 66.4° |
C41 | C20 | C19 | H6 | 152.4° | 54.0° |
C41 | C20 | N21 | H8 | 134.3° | 52.8° |
C20 | C41 | H16 | H17 | 116.0° | 120.1° |
C43 | C41 | C20 | C19 | 36.4° | 175.0° |
C41 | C43 | C44 | C48 | 176.3° | 179.6° |
C41 | C43 | C44 | C45 | 176.5° | 180.0° |
C41 | C43 | C48 | C47 | 176.8° | 179.8° |
C43 | C41 | C20 | H7 | 152.3° | 55.0° |
C43 | C41 | H16 | H17 | 116.0° | 120.0° |
C41 | C43 | C44 | H18 | 3.5° | 0.1° |
C41 | C43 | C48 | H22 | 3.1° | 0.0° |
C20 | C19 | N18 | H5 | 120.8° | 119.7° |
C20 | C19 | N18 | H6 | 120.8° | 119.9° |
C20 | C19 | N18 | C23 | 8.0° | 51.5° |
C20 | C19 | N18 | C9 | 171.0° | 128.8° |
C20 | C19 | H5 | H6 | 117.5° | 120.5° |
C19 | C20 | N21 | H8 | 103.1° | 172.8° |
C19 | C20 | C41 | H16 | 157.7° | 55.0° |
C19 | C20 | C41 | H17 | 84.9° | 65.0° |
C22 | C23 | N18 | C19 | 39.0° | 51.5° |
C22 | C23 | N18 | H12 | 120.0° | 119.8° |
C22 | C23 | N18 | H13 | 120.0° | 119.5° |
C22 | C23 | N18 | C9 | 142.0° | 128.7° |
C23 | C22 | N21 | H8 | 150.1° | 172.6° |
C23 | C22 | H10 | H11 | 119.4° | 120.0° |
C22 | C23 | H12 | H13 | 119.8° | 120.5° |
C43 | C44 | C45 | H18 | 180.0° | 179.9° |
C44 | C43 | C48 | C47 | 0.5° | 0.6° |
C43 | C44 | C45 | C46 | 0.5° | 0.0° |
C44 | C43 | C41 | H16 | 4.4° | 29.9° |
C44 | C43 | C41 | H17 | 121.8° | 149.9° |
C43 | C44 | C45 | H19 | 179.5° | 179.9° |
C44 | C43 | C48 | H22 | 179.4° | 179.7° |
C48 | C43 | C44 | C45 | 0.2° | 0.3° |
C43 | C48 | C47 | H22 | 180.0° | 179.8° |
C43 | C48 | C47 | C46 | 0.3° | 0.5° |
C48 | C43 | C41 | H16 | 171.8° | 149.7° |
C48 | C43 | C41 | H17 | 54.4° | 29.7° |
C48 | C43 | C44 | H18 | 179.9° | 179.7° |
C43 | C48 | C47 | H21 | 179.7° | 179.7° |
C44 | C45 | C46 | H19 | 180.0° | 180.0° |
C44 | C45 | C46 | C47 | 0.8° | 0.0° |
C44 | C45 | C46 | H20 | 179.2° | 180.0° |
C19 | N18 | C23 | C9 | 179.0° | 179.7° |
C19 | N18 | C9 | O11 | 4.1° | 176.1° |
C19 | N18 | C9 | C8 | 171.3° | 3.8° |
N18 | C19 | H5 | H6 | 117.5° | 120.4° |
N18 | C19 | C20 | H7 | 157.6° | 66.1° |
C19 | N18 | C23 | H12 | 159.1° | 68.2° |
C19 | N18 | C23 | H13 | 81.0° | 171.0° |
C23 | N18 | C9 | O11 | 174.9° | 3.6° |
C23 | N18 | C9 | C8 | 9.7° | 176.5° |
C23 | N18 | C19 | H5 | 128.8° | 171.2° |
C23 | N18 | C19 | H6 | 112.8° | 68.4° |
N18 | C23 | C22 | H10 | 63.5° | 65.9° |
N18 | C23 | C22 | H11 | 176.9° | 173.9° |
N18 | C23 | H12 | H13 | 119.9° | 120.6° |
C48 | C47 | C46 | C45 | 0.4° | 0.2° |
C48 | C47 | C46 | H21 | 180.0° | 179.8° |
C48 | C47 | C46 | H20 | 179.5° | 179.8° |
C45 | C46 | C47 | H20 | 180.0° | 180.0° |
C46 | C45 | C44 | H18 | 179.5° | 180.0° |
C45 | C46 | C47 | H21 | 179.6° | 180.0° |
N18 | C9 | O11 | C8 | 175.5° | 179.9° |
N18 | C9 | C8 | C7 | 38.7° | 131.4° |
N18 | C9 | C8 | C3 | 147.9° | 49.1° |
C9 | N18 | C19 | H5 | 50.2° | 9.1° |
C9 | N18 | C19 | H6 | 68.2° | 111.3° |
C9 | N18 | C23 | H12 | 21.9° | 111.5° |
C9 | N18 | C23 | H13 | 98.0° | 9.3° |
C47 | C46 | C45 | H19 | 179.2° | 180.0° |
C46 | C47 | C48 | H22 | 179.7° | 179.7° |
O11 | C9 | C8 | C7 | 136.9° | 48.7° |
O11 | C9 | C8 | C3 | 36.5° | 130.8° |
C9 | C8 | C7 | C3 | 173.3° | 179.5° |
C9 | C8 | C7 | C6 | 171.7° | 180.0° |
C9 | C8 | C3 | C4 | 171.4° | 180.0° |
C9 | C8 | C3 | H1 | 8.6° | 0.2° |
C9 | C8 | C7 | H4 | 8.3° | 0.6° |
C8 | C7 | C6 | H4 | 180.0° | 179.4° |
C8 | C7 | C6 | C5 | 0.6° | 0.3° |
C7 | C8 | C3 | C4 | 2.3° | 0.5° |
C7 | C8 | C3 | H1 | 177.7° | 179.7° |
C8 | C7 | C6 | H3 | 179.4° | 179.7° |
C6 | C7 | C8 | C3 | 1.7° | 0.6° |
C7 | C6 | C5 | H3 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 2.3° | 0.0° |
C7 | C6 | C5 | S24 | 174.1° | 180.0° |
C8 | C3 | C4 | H1 | 180.0° | 179.8° |
C8 | C3 | C4 | C5 | 0.7° | 0.2° |
C8 | C3 | C4 | H2 | 179.3° | 179.8° |
C3 | C8 | C7 | H4 | 178.3° | 179.9° |
C6 | C5 | C4 | C3 | 1.6° | 0.0° |
C6 | C5 | C4 | S24 | 176.4° | 180.0° |
C6 | C5 | S24 | N28 | 21.2° | 90.0° |
C6 | C5 | S24 | O27 | 95.9° | 156.4° |
C6 | C5 | S24 | O25 | 136.3° | 23.6° |
C6 | C5 | C4 | H2 | 178.4° | 180.0° |
C5 | C6 | C7 | H4 | 179.4° | 179.7° |
C3 | C4 | C5 | H2 | 180.0° | 180.0° |
C3 | C4 | C5 | S24 | 174.8° | 180.0° |
C4 | C5 | S24 | N28 | 155.2° | 89.9° |
C4 | C5 | S24 | O27 | 87.6° | 23.6° |
C4 | C5 | S24 | O25 | 40.1° | 156.4° |
C5 | C4 | C3 | H1 | 179.3° | 180.0° |
C4 | C5 | C6 | H3 | 177.7° | 179.9° |
C5 | S24 | N28 | O27 | 116.5° | 113.5° |
C5 | S24 | N28 | O25 | 115.1° | 113.6° |
C5 | S24 | O27 | O25 | 120.3° | 122.9° |
S24 | C5 | C4 | H2 | 5.2° | 0.1° |
S24 | C5 | C6 | H3 | 5.9° | 0.0° |
C5 | S24 | N28 | H14 | 180.0° | 0.0° |
C5 | S24 | N28 | H15 | 60.0° | 180.0° |
N28 | S24 | O27 | O25 | 121.1° | 122.9° |
S24 | N28 | H14 | H15 | 120.0° | 179.9° |
O27 | S24 | N28 | H14 | 63.5° | 113.6° |
O27 | S24 | N28 | H15 | 176.5° | 66.5° |
O25 | S24 | N28 | H14 | 64.9° | 113.6° |
O25 | S24 | N28 | H15 | 55.1° | 66.4° |
H1 | C3 | C4 | H2 | 0.7° | 0.0° |
H3 | C6 | C7 | H4 | 0.6° | 0.3° |
H5 | C19 | C20 | H7 | 81.6° | 53.7° |
H6 | C19 | C20 | H7 | 36.8° | 174.1° |
H7 | C20 | N21 | H8 | 16.6° | 67.3° |
H7 | C20 | C41 | H16 | 86.4° | 65.0° |
H7 | C20 | C41 | H17 | 31.0° | 175.0° |
H8 | N21 | C22 | H10 | 29.9° | 67.2° |
H8 | N21 | C22 | H11 | 89.6° | 52.9° |
H10 | C22 | C23 | H12 | 56.6° | 174.1° |
H10 | C22 | C23 | H13 | 176.5° | 53.5° |
H11 | C22 | C23 | H12 | 63.0° | 54.0° |
H11 | C22 | C23 | H13 | 56.9° | 66.6° |
H18 | C44 | C45 | H19 | 0.5° | 0.0° |
H19 | C45 | C46 | H20 | 0.8° | 0.0° |
H20 | C46 | C47 | H21 | 0.5° | 0.0° |
H21 | C47 | C48 | H22 | 0.3° | 0.0° |