LOZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C27 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
C29 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
C31 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
C7 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
C5 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
C5 | C2 | sing | 1.47Å | 1.49Å | |
C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
C24 | C33 | sing | 1.51Å | 1.47Å | |
C23 | C21 | sing | 1.51Å | 1.49Å | |
C6 | C18 | sing | 1.51Å | 1.50Å | |
C11 | C17 | sing | 1.39Å | 1.36Å | Aromatic |
C11 | O12 | sing | 1.37Å | 1.36Å | |
C17 | O16 | sing | 1.36Å | 1.38Å | |
C2 | O3 | sing | 1.35Å | 1.27Å | |
C2 | O1 | doub | 1.22Å | 1.26Å | |
C40 | C42 | sing | 1.51Å | 1.50Å | |
C40 | N38 | sing | 1.35Å | 1.38Å | |
C40 | O41 | doub | 1.21Å | 1.22Å | |
C33 | C36 | sing | 1.54Å | 1.51Å | |
C13 | O12 | sing | 1.44Å | 1.43Å | |
C13 | O16 | sing | 1.44Å | 1.43Å | |
C21 | C36 | sing | 1.54Å | 1.54Å | |
C21 | C18 | sing | 1.53Å | 1.52Å | |
C36 | N38 | sing | 1.47Å | 1.44Å | |
C42 | C45 | sing | 1.53Å | 1.51Å | |
C45 | C48 | sing | 1.53Å | 1.50Å | |
C48 | N51 | sing | 1.47Å | 1.48Å | |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C31 | H31 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C33 | H331 | sing | 1.09Å | 1.10Å | |
C33 | H332 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
O3 | H3 | sing | 0.97Å | 0.95Å | |
C42 | H421 | sing | 1.09Å | 1.10Å | |
C42 | H422 | sing | 1.09Å | 1.10Å | |
N38 | H38 | sing | 0.97Å | 1.00Å | |
C36 | H36 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C45 | H451 | sing | 1.09Å | 1.10Å | |
C45 | H452 | sing | 1.09Å | 1.10Å | |
C48 | H481 | sing | 1.09Å | 1.10Å | |
C48 | H482 | sing | 1.09Å | 1.10Å | |
N51 | H511 | sing | 1.01Å | 1.00Å | |
N51 | H512 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C29 | C27 | C25 | 119.8° | 119.9° |
C27 | C29 | C31 | 121.2° | 119.9° |
C29 | C27 | H27 | 120.1° | 120.0° |
C27 | C29 | H29 | 119.4° | 120.1° |
C27 | C25 | C24 | 118.4° | 120.2° |
C25 | C27 | H27 | 120.1° | 120.0° |
C27 | C25 | H25 | 120.8° | 119.9° |
C29 | C31 | C23 | 118.8° | 120.2° |
C31 | C29 | H29 | 119.4° | 120.0° |
C29 | C31 | H31 | 120.6° | 119.9° |
C25 | C24 | C23 | 122.4° | 119.9° |
C25 | C24 | C33 | 124.3° | 130.4° |
C24 | C25 | H25 | 120.8° | 119.9° |
C31 | C23 | C24 | 119.4° | 119.9° |
C31 | C23 | C21 | 128.9° | 130.4° |
C23 | C31 | H31 | 120.6° | 119.9° |
C9 | C7 | C6 | 121.6° | 120.4° |
C7 | C9 | C11 | 117.7° | 120.4° |
C9 | C7 | H7 | 119.2° | 119.8° |
C7 | C9 | H9 | 121.1° | 119.8° |
C7 | C6 | C5 | 120.2° | 120.0° |
C7 | C6 | C18 | 112.9° | 120.0° |
C6 | C7 | H7 | 119.2° | 119.8° |
C9 | C11 | C17 | 121.6° | 119.9° |
C9 | C11 | O12 | 125.1° | 131.5° |
C11 | C9 | H9 | 121.2° | 119.8° |
C6 | C5 | C17 | 116.9° | 119.7° |
C6 | C5 | C2 | 125.4° | 120.1° |
C5 | C6 | C18 | 126.8° | 120.0° |
C17 | C5 | C2 | 117.8° | 120.2° |
C5 | C17 | C11 | 122.0° | 119.7° |
C5 | C17 | O16 | 127.0° | 131.6° |
C5 | C2 | O3 | 118.1° | 120.0° |
C5 | C2 | O1 | 117.5° | 120.0° |
C23 | C24 | C33 | 113.4° | 109.8° |
C24 | C23 | C21 | 111.7° | 109.8° |
C24 | C33 | C36 | 101.9° | 105.2° |
C24 | C33 | H331 | 111.3° | 110.3° |
C24 | C33 | H332 | 111.3° | 110.3° |
C23 | C21 | C36 | 101.1° | 105.1° |
C23 | C21 | C18 | 118.4° | 110.3° |
C23 | C21 | H21 | 107.9° | 110.3° |
C6 | C18 | C21 | 113.9° | 109.5° |
C6 | C18 | H181 | 108.3° | 109.5° |
C6 | C18 | H182 | 108.4° | 109.5° |
C17 | C11 | O12 | 113.2° | 108.6° |
C11 | C17 | O16 | 111.0° | 108.7° |
C11 | O12 | C13 | 99.6° | 105.4° |
C17 | O16 | C13 | 100.0° | 105.5° |
O3 | C2 | O1 | 124.4° | 120.0° |
C2 | O3 | H3 | 109.5° | 117.0° |
C42 | C40 | N38 | 114.1° | 120.0° |
C42 | C40 | O41 | 122.0° | 119.9° |
C40 | C42 | C45 | 111.7° | 109.5° |
C40 | C42 | H421 | 108.9° | 109.4° |
C40 | C42 | H422 | 108.9° | 109.4° |
N38 | C40 | O41 | 123.8° | 120.1° |
C40 | N38 | C36 | 120.7° | 120.0° |
C40 | N38 | H38 | 119.6° | 120.1° |
C33 | C36 | C21 | 110.2° | 102.4° |
C33 | C36 | N38 | 110.5° | 110.8° |
C36 | C33 | H331 | 111.3° | 110.3° |
C36 | C33 | H332 | 111.3° | 110.3° |
C33 | C36 | H36 | 107.3° | 110.8° |
O12 | C13 | O16 | 113.3° | 103.7° |
O12 | C13 | H131 | 108.5° | 110.6° |
O12 | C13 | H132 | 108.5° | 110.6° |
O16 | C13 | H131 | 108.5° | 110.5° |
O16 | C13 | H132 | 108.5° | 110.5° |
C36 | C21 | C18 | 114.0° | 110.3° |
C21 | C36 | N38 | 113.3° | 110.8° |
C36 | C21 | H21 | 107.4° | 110.3° |
C21 | C36 | H36 | 107.0° | 110.8° |
C18 | C21 | H21 | 107.6° | 110.4° |
C21 | C18 | H181 | 108.3° | 109.5° |
C21 | C18 | H182 | 108.3° | 109.5° |
C36 | N38 | H38 | 119.7° | 120.0° |
N38 | C36 | H36 | 108.1° | 110.9° |
C42 | C45 | C48 | 107.4° | 109.5° |
C45 | C42 | H421 | 108.9° | 109.5° |
C45 | C42 | H422 | 108.9° | 109.5° |
C42 | C45 | H451 | 110.0° | 109.5° |
C42 | C45 | H452 | 110.0° | 109.4° |
C45 | C48 | N51 | 110.2° | 109.5° |
C48 | C45 | H451 | 110.0° | 109.5° |
C48 | C45 | H452 | 110.0° | 109.5° |
C45 | C48 | H481 | 109.3° | 109.4° |
C45 | C48 | H482 | 109.3° | 109.5° |
N51 | C48 | H481 | 109.3° | 109.5° |
N51 | C48 | H482 | 109.3° | 109.5° |
C48 | N51 | H511 | 109.5° | 111.0° |
C48 | N51 | H512 | 109.5° | 111.0° |
H331 | C33 | H332 | 109.5° | 110.3° |
H181 | C18 | H182 | 109.5° | 109.5° |
H421 | C42 | H422 | 109.4° | 109.5° |
H131 | C13 | H132 | 109.5° | 110.6° |
H451 | C45 | H452 | 109.5° | 109.4° |
H481 | C48 | H482 | 109.5° | 109.4° |
H511 | N51 | H512 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C29 | C27 | C25 | H27 | 180.0° | 179.7° |
C27 | C29 | C31 | H29 | 180.0° | 180.0° |
C29 | C27 | C25 | C24 | 0.3° | 0.0° |
C27 | C29 | C31 | C23 | 0.3° | 0.1° |
C29 | C27 | C25 | H25 | 179.7° | 179.9° |
C27 | C29 | C31 | H31 | 179.7° | 180.0° |
C25 | C27 | C29 | C31 | 0.2° | 0.0° |
C27 | C25 | C24 | H25 | 180.0° | 180.0° |
C27 | C25 | C24 | C23 | 0.6° | 0.0° |
C27 | C25 | C24 | C33 | 179.9° | 180.0° |
C25 | C27 | C29 | H29 | 179.8° | 180.0° |
C29 | C31 | C23 | H31 | 180.0° | 179.9° |
C29 | C31 | C23 | C24 | 0.6° | 0.1° |
C29 | C31 | C23 | C21 | 178.4° | 180.0° |
C31 | C29 | C27 | H27 | 179.8° | 179.7° |
C25 | C24 | C23 | C31 | 0.7° | 0.1° |
C25 | C24 | C23 | C33 | 179.4° | 180.0° |
C25 | C24 | C23 | C21 | 178.9° | 180.0° |
C25 | C24 | C33 | C36 | 172.8° | 162.8° |
C24 | C25 | C27 | H27 | 179.7° | 179.7° |
C25 | C24 | C33 | H331 | 68.5° | 78.2° |
C25 | C24 | C33 | H332 | 54.0° | 43.9° |
C31 | C23 | C24 | C21 | 178.2° | 179.9° |
C31 | C23 | C24 | C33 | 179.9° | 179.9° |
C31 | C23 | C21 | C36 | 173.0° | 162.9° |
C31 | C23 | C21 | C18 | 47.8° | 44.0° |
C23 | C31 | C29 | H29 | 179.7° | 179.9° |
C31 | C23 | C21 | H21 | 74.5° | 78.2° |
C9 | C7 | C6 | H7 | 180.0° | 179.7° |
C7 | C9 | C11 | H9 | 180.0° | 179.9° |
C9 | C7 | C6 | C5 | 0.4° | 0.1° |
C9 | C7 | C6 | C18 | 179.6° | 179.9° |
C7 | C9 | C11 | C17 | 0.0° | 0.0° |
C7 | C9 | C11 | O12 | 179.7° | 180.0° |
C6 | C7 | C9 | C11 | 0.1° | 0.1° |
C7 | C6 | C5 | C18 | 179.1° | 180.0° |
C7 | C6 | C5 | C17 | 0.4° | 0.0° |
C7 | C6 | C5 | C2 | 179.8° | 180.0° |
C7 | C6 | C18 | C21 | 111.7° | 106.5° |
C6 | C7 | C9 | H9 | 179.9° | 180.0° |
C7 | C6 | C18 | H181 | 8.9° | 13.5° |
C7 | C6 | C18 | H182 | 127.7° | 133.5° |
C9 | C11 | C17 | C5 | 0.0° | 0.0° |
C9 | C11 | C17 | O12 | 179.7° | 180.0° |
C9 | C11 | C17 | O16 | 179.9° | 180.0° |
C9 | C11 | O12 | C13 | 169.9° | 162.7° |
C11 | C9 | C7 | H7 | 179.9° | 179.7° |
C6 | C5 | C17 | C2 | 179.8° | 179.9° |
C6 | C5 | C17 | C11 | 0.2° | 0.0° |
C6 | C5 | C17 | O16 | 179.7° | 180.0° |
C6 | C5 | C2 | O3 | 145.6° | 90.0° |
C6 | C5 | C2 | O1 | 35.1° | 90.0° |
C5 | C6 | C18 | C21 | 69.2° | 73.5° |
C5 | C6 | C7 | H7 | 179.7° | 179.7° |
C5 | C6 | C18 | H181 | 170.2° | 166.5° |
C5 | C6 | C18 | H182 | 51.5° | 46.5° |
C17 | C5 | C6 | C18 | 179.5° | 180.0° |
C5 | C17 | C11 | O16 | 179.9° | 180.0° |
C5 | C17 | C11 | O12 | 179.8° | 180.0° |
C17 | C5 | C2 | O3 | 34.2° | 89.9° |
C17 | C5 | C2 | O1 | 145.1° | 90.0° |
C5 | C17 | O16 | C13 | 169.9° | 162.7° |
C2 | C5 | C6 | C18 | 0.7° | 0.0° |
C2 | C5 | C17 | C11 | 179.9° | 179.9° |
C2 | C5 | C17 | O16 | 0.1° | 0.1° |
C5 | C2 | O3 | O1 | 179.2° | 179.9° |
C5 | C2 | O3 | H3 | 179.2° | 180.0° |
C23 | C24 | C33 | C36 | 6.6° | 17.2° |
C24 | C23 | C21 | C36 | 9.0° | 17.2° |
C24 | C23 | C21 | C18 | 134.1° | 136.1° |
C23 | C24 | C25 | H25 | 179.4° | 180.0° |
C24 | C23 | C31 | H31 | 179.4° | 180.0° |
C23 | C24 | C33 | H331 | 112.2° | 101.8° |
C23 | C24 | C33 | H332 | 125.4° | 136.1° |
C24 | C23 | C21 | H21 | 103.6° | 101.7° |
C33 | C24 | C23 | C21 | 1.7° | 0.0° |
C24 | C33 | C36 | H331 | 118.8° | 119.0° |
C24 | C33 | C36 | H332 | 118.8° | 118.9° |
C24 | C33 | C36 | C21 | 12.3° | 26.4° |
C24 | C33 | C36 | N38 | 113.8° | 91.8° |
C33 | C24 | C25 | H25 | 0.1° | 0.0° |
C24 | C33 | H331 | H332 | 123.5° | 122.1° |
C24 | C33 | C36 | H36 | 128.5° | 144.6° |
C23 | C21 | C18 | C6 | 71.5° | 67.7° |
C23 | C21 | C36 | C33 | 13.1° | 26.4° |
C23 | C21 | C36 | C18 | 128.1° | 118.9° |
C23 | C21 | C36 | H21 | 112.9° | 118.9° |
C23 | C21 | C18 | H21 | 122.5° | 122.2° |
C23 | C21 | C36 | N38 | 111.4° | 91.8° |
C21 | C23 | C31 | H31 | 1.6° | 0.1° |
C23 | C21 | C18 | H181 | 49.1° | 52.3° |
C23 | C21 | C18 | H182 | 167.8° | 172.3° |
C23 | C21 | C36 | H36 | 129.5° | 144.6° |
C6 | C18 | C21 | C36 | 169.8° | 176.6° |
C6 | C18 | C21 | H181 | 120.6° | 120.0° |
C6 | C18 | C21 | H182 | 120.6° | 120.0° |
C18 | C6 | C7 | H7 | 0.4° | 0.3° |
C6 | C18 | C21 | H21 | 50.9° | 54.5° |
C6 | C18 | H181 | H182 | 118.0° | 120.0° |
C17 | C11 | O12 | C13 | 9.8° | 17.3° |
C11 | C17 | O16 | C13 | 10.0° | 17.3° |
C17 | C11 | C9 | H9 | 180.0° | 179.9° |
O12 | C11 | C17 | O16 | 0.2° | 0.0° |
C11 | O12 | C13 | O16 | 16.8° | 27.1° |
O12 | C11 | C9 | H9 | 0.3° | 0.1° |
C11 | O12 | C13 | H131 | 137.4° | 145.6° |
C11 | O12 | C13 | H132 | 103.8° | 91.5° |
C17 | O16 | C13 | O12 | 17.0° | 27.1° |
C17 | O16 | C13 | H131 | 137.5° | 145.7° |
C17 | O16 | C13 | H132 | 103.6° | 91.5° |
O1 | C2 | O3 | H3 | 0.0° | 0.0° |
C42 | C40 | N38 | O41 | 178.0° | 180.0° |
C42 | C40 | N38 | C36 | 3.3° | 180.0° |
C40 | C42 | C45 | H421 | 120.4° | 120.0° |
C40 | C42 | C45 | H422 | 120.4° | 119.9° |
C40 | C42 | C45 | C48 | 137.1° | 180.0° |
C40 | C42 | H421 | H422 | 119.0° | 119.9° |
C42 | C40 | N38 | H38 | 176.7° | 0.0° |
C40 | C42 | C45 | H451 | 103.2° | 60.0° |
C40 | C42 | C45 | H452 | 17.5° | 60.0° |
C40 | N38 | C36 | C33 | 135.7° | 86.5° |
C40 | N38 | C36 | C21 | 99.9° | 160.6° |
C40 | N38 | C36 | H38 | 180.0° | 180.0° |
N38 | C40 | C42 | C45 | 136.3° | 180.0° |
N38 | C40 | C42 | H421 | 103.4° | 60.0° |
N38 | C40 | C42 | H422 | 15.9° | 60.0° |
C40 | N38 | C36 | H36 | 18.6° | 37.0° |
O41 | C40 | N38 | C36 | 178.7° | 0.0° |
O41 | C40 | C42 | C45 | 45.7° | 0.0° |
O41 | C40 | C42 | H421 | 74.6° | 120.0° |
O41 | C40 | C42 | H422 | 166.1° | 120.0° |
O41 | C40 | N38 | H38 | 1.3° | 180.0° |
C33 | C36 | C21 | N38 | 124.5° | 118.2° |
C33 | C36 | C21 | H36 | 116.4° | 118.2° |
C33 | C36 | C21 | C18 | 141.2° | 145.3° |
C33 | C36 | N38 | H36 | 117.2° | 123.5° |
C36 | C33 | H331 | H332 | 123.5° | 122.1° |
C33 | C36 | C21 | H21 | 99.8° | 92.6° |
C33 | C36 | N38 | H38 | 44.2° | 93.5° |
O12 | C13 | O16 | H131 | 120.5° | 118.6° |
O12 | C13 | O16 | H132 | 120.6° | 118.6° |
O12 | C13 | H131 | H132 | 118.3° | 122.9° |
O16 | C13 | H131 | H132 | 118.3° | 122.8° |
C36 | C21 | C18 | H21 | 118.9° | 122.1° |
C21 | C36 | N38 | H36 | 118.5° | 123.5° |
C21 | C36 | C33 | H331 | 106.5° | 92.6° |
C21 | C36 | C33 | H332 | 131.0° | 145.3° |
C36 | C21 | C18 | H181 | 69.5° | 63.4° |
C36 | C21 | C18 | H182 | 49.2° | 56.6° |
C21 | C36 | N38 | H38 | 80.1° | 19.4° |
C18 | C21 | C36 | N38 | 16.7° | 27.1° |
C21 | C18 | H181 | H182 | 118.0° | 120.0° |
C18 | C21 | C36 | H36 | 102.4° | 96.5° |
N38 | C36 | C33 | H331 | 127.4° | 149.2° |
N38 | C36 | C33 | H332 | 5.0° | 27.1° |
N38 | C36 | C21 | H21 | 135.7° | 149.2° |
C42 | C45 | C48 | H451 | 119.7° | 120.1° |
C42 | C45 | C48 | H452 | 119.7° | 120.0° |
C42 | C45 | C48 | N51 | 124.3° | 180.0° |
C45 | C42 | H421 | H422 | 119.0° | 120.0° |
C42 | C45 | H451 | H452 | 121.0° | 120.0° |
C42 | C45 | C48 | H481 | 115.6° | 60.0° |
C42 | C45 | C48 | H482 | 4.1° | 59.9° |
C45 | C48 | N51 | H481 | 120.1° | 120.0° |
C45 | C48 | N51 | H482 | 120.1° | 120.0° |
C48 | C45 | C42 | H421 | 16.7° | 60.0° |
C48 | C45 | C42 | H422 | 102.5° | 60.0° |
C48 | C45 | H451 | H452 | 120.9° | 120.0° |
C45 | C48 | H481 | H482 | 119.6° | 119.9° |
C45 | C48 | N51 | H511 | 180.0° | 180.0° |
C45 | C48 | N51 | H512 | 60.0° | 56.0° |
N51 | C48 | C45 | H451 | 4.5° | 60.0° |
N51 | C48 | C45 | H452 | 116.1° | 60.0° |
N51 | C48 | H481 | H482 | 119.6° | 120.0° |
C48 | N51 | H511 | H512 | 120.0° | 124.0° |
H27 | C27 | C29 | H29 | 0.2° | 0.3° |
H27 | C27 | C25 | H25 | 0.3° | 0.2° |
H29 | C29 | C31 | H31 | 0.3° | 0.0° |
H7 | C7 | C9 | H9 | 0.1° | 0.4° |
H331 | C33 | C36 | H36 | 9.7° | 25.6° |
H332 | C33 | C36 | H36 | 112.7° | 96.5° |
H21 | C21 | C18 | H181 | 171.6° | 174.5° |
H21 | C21 | C18 | H182 | 69.7° | 65.5° |
H21 | C21 | C36 | H36 | 16.6° | 25.6° |
H421 | C42 | C45 | H451 | 136.4° | 180.0° |
H421 | C42 | C45 | H452 | 102.9° | 60.0° |
H422 | C42 | C45 | H451 | 17.2° | 60.0° |
H422 | C42 | C45 | H452 | 137.8° | 179.9° |
H38 | N38 | C36 | H36 | 161.4° | 143.0° |
H451 | C45 | C48 | H481 | 124.7° | 180.0° |
H451 | C45 | C48 | H482 | 115.6° | 60.1° |
H452 | C45 | C48 | H481 | 4.0° | 60.0° |
H452 | C45 | C48 | H482 | 123.8° | 179.9° |
H481 | C48 | N51 | H511 | 59.9° | 60.0° |
H481 | C48 | N51 | H512 | 179.9° | 176.0° |
H482 | C48 | N51 | H511 | 59.9° | 60.0° |
H482 | C48 | N51 | H512 | 60.1° | 64.0° |