4DL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C42 | C40 | doub | 1.38Å | 1.38Å | Aromatic |
C42 | C44 | sing | 1.39Å | 1.39Å | Aromatic |
C40 | C38 | sing | 1.39Å | 1.39Å | Aromatic |
C44 | N45 | sing | 1.37Å | 1.35Å | Aromatic |
C44 | C50 | doub | 1.41Å | 1.41Å | Aromatic |
N45 | N47 | sing | 1.40Å | 1.36Å | Aromatic |
C38 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
C50 | C37 | sing | 1.41Å | 1.40Å | Aromatic |
C50 | C48 | sing | 1.42Å | 1.41Å | Aromatic |
N47 | C48 | doub | 1.30Å | 1.31Å | Aromatic |
C37 | N09 | sing | 1.40Å | 1.43Å | |
C11 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
N09 | C10 | sing | 1.39Å | 1.40Å | |
N09 | C06 | sing | 1.46Å | 1.47Å | |
C10 | N36 | doub | 1.33Å | 1.33Å | Aromatic |
C06 | C03 | sing | 1.53Å | 1.50Å | |
N15 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
O01 | C03 | sing | 1.43Å | 1.41Å | |
N36 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
C16 | N17 | sing | 1.38Å | 1.35Å | |
N17 | C19 | sing | 1.40Å | 1.40Å | |
C19 | C34 | doub | 1.39Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
O32 | S30 | doub | 1.42Å | 1.43Å | |
C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C33 | S30 | sing | 1.77Å | 1.75Å | |
C33 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
S30 | O31 | doub | 1.42Å | 1.43Å | |
S30 | N28 | sing | 1.67Å | 1.65Å | |
C22 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.50Å | 1.51Å | |
N28 | C25 | sing | 1.46Å | 1.47Å | |
O01 | H1 | sing | 0.97Å | 0.95Å | |
C03 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
N17 | H8 | sing | 0.97Å | 1.00Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C22 | H10 | sing | 1.08Å | 1.08Å | |
C25 | H11 | sing | 1.09Å | 1.10Å | |
C25 | H12 | sing | 1.09Å | 1.10Å | |
N28 | H13 | sing | 0.97Å | 1.00Å | |
C34 | H14 | sing | 1.08Å | 1.08Å | |
C38 | H15 | sing | 1.08Å | 1.08Å | |
C40 | H16 | sing | 1.08Å | 1.08Å | |
C42 | H17 | sing | 1.08Å | 1.08Å | |
N45 | H18 | sing | 0.97Å | 1.00Å | |
C48 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C40 | C42 | C44 | 118.1° | 120.0° |
C42 | C40 | C38 | 120.9° | 120.7° |
C42 | C40 | H16 | 119.6° | 119.6° |
C40 | C42 | H17 | 121.0° | 120.0° |
C42 | C44 | N45 | 131.6° | 133.7° |
C42 | C44 | C50 | 122.5° | 119.7° |
C44 | C42 | H17 | 120.9° | 120.0° |
C40 | C38 | C37 | 120.9° | 120.4° |
C40 | C38 | H15 | 119.6° | 119.8° |
C38 | C40 | H16 | 119.6° | 119.7° |
N45 | C44 | C50 | 105.9° | 106.6° |
C44 | N45 | N47 | 111.9° | 108.1° |
C44 | N45 | H18 | 124.0° | 125.9° |
C44 | C50 | C37 | 118.0° | 119.5° |
C44 | C50 | C48 | 104.7° | 106.9° |
N45 | N47 | C48 | 106.0° | 109.8° |
N47 | N45 | H18 | 124.0° | 126.0° |
C38 | C37 | C50 | 119.5° | 119.6° |
C38 | C37 | N09 | 123.2° | 120.2° |
C37 | C38 | H15 | 119.5° | 119.8° |
C37 | C50 | C48 | 137.3° | 133.6° |
C50 | C37 | N09 | 117.2° | 120.2° |
C50 | C48 | N47 | 111.5° | 108.6° |
C50 | C48 | H19 | 124.2° | 125.6° |
N47 | C48 | H19 | 124.2° | 125.7° |
C37 | N09 | C10 | 122.5° | 120.0° |
C37 | N09 | C06 | 117.2° | 120.0° |
C13 | C11 | C10 | 115.9° | 118.5° |
C11 | C13 | N15 | 123.7° | 119.3° |
C13 | C11 | H6 | 122.0° | 120.7° |
C11 | C13 | H7 | 118.2° | 120.4° |
C11 | C10 | N09 | 121.0° | 120.5° |
C11 | C10 | N36 | 122.3° | 119.0° |
C10 | C11 | H6 | 122.1° | 120.7° |
C13 | N15 | C16 | 115.4° | 120.9° |
N15 | C13 | H7 | 118.1° | 120.3° |
C10 | N09 | C06 | 120.1° | 120.0° |
N09 | C10 | N36 | 116.7° | 120.5° |
N09 | C06 | C03 | 111.6° | 109.4° |
N09 | C06 | H4 | 108.9° | 109.5° |
N09 | C06 | H5 | 108.9° | 109.5° |
C10 | N36 | C16 | 116.8° | 120.6° |
C06 | C03 | O01 | 110.2° | 109.5° |
C06 | C03 | H2 | 109.3° | 109.5° |
C06 | C03 | H3 | 109.3° | 109.5° |
C03 | C06 | H4 | 108.9° | 109.5° |
C03 | C06 | H5 | 108.9° | 109.5° |
N15 | C16 | N36 | 125.8° | 121.6° |
N15 | C16 | N17 | 113.8° | 119.2° |
C03 | O01 | H1 | 109.5° | 114.0° |
O01 | C03 | H2 | 109.3° | 109.4° |
O01 | C03 | H3 | 109.3° | 109.5° |
N36 | C16 | N17 | 120.4° | 119.2° |
C16 | N17 | C19 | 131.9° | 120.0° |
C16 | N17 | H8 | 114.1° | 120.0° |
N17 | C19 | C34 | 123.0° | 120.5° |
N17 | C19 | C20 | 118.2° | 120.4° |
C19 | N17 | H8 | 114.1° | 120.0° |
C34 | C19 | C20 | 118.8° | 119.1° |
C19 | C34 | C33 | 120.5° | 119.9° |
C19 | C34 | H14 | 119.8° | 120.1° |
C19 | C20 | C22 | 120.0° | 120.5° |
C19 | C20 | H9 | 120.0° | 119.7° |
C34 | C33 | S30 | 125.1° | 132.3° |
C34 | C33 | C24 | 121.4° | 121.7° |
C33 | C34 | H14 | 119.7° | 120.0° |
O32 | S30 | C33 | 112.1° | 107.4° |
O32 | S30 | O31 | 117.1° | 124.0° |
O32 | S30 | N28 | 108.6° | 107.3° |
C20 | C22 | C24 | 121.4° | 120.8° |
C22 | C20 | H9 | 120.0° | 119.8° |
C20 | C22 | H10 | 119.3° | 119.6° |
S30 | C33 | C24 | 113.5° | 106.0° |
C33 | S30 | O31 | 111.7° | 107.3° |
C33 | S30 | N28 | 93.1° | 101.1° |
C33 | C24 | C22 | 117.8° | 118.0° |
C33 | C24 | C25 | 110.3° | 113.3° |
O31 | S30 | N28 | 111.7° | 107.4° |
S30 | N28 | C25 | 112.4° | 105.0° |
S30 | N28 | H13 | 108.7° | 127.4° |
C22 | C24 | C25 | 131.9° | 128.6° |
C24 | C22 | H10 | 119.3° | 119.6° |
C24 | C25 | N28 | 108.7° | 114.6° |
C24 | C25 | H11 | 109.7° | 108.5° |
C24 | C25 | H12 | 109.7° | 108.5° |
N28 | C25 | H11 | 109.7° | 108.4° |
N28 | C25 | H12 | 109.7° | 108.3° |
C25 | N28 | H13 | 108.8° | 127.5° |
H2 | C03 | H3 | 109.5° | 109.5° |
H4 | C06 | H5 | 109.5° | 109.5° |
H11 | C25 | H12 | 109.5° | 108.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C40 | C42 | C44 | H17 | 180.0° | 180.0° |
C42 | C40 | C38 | H16 | 180.0° | 180.0° |
C40 | C42 | C44 | N45 | 178.8° | 179.9° |
C40 | C42 | C44 | C50 | 0.7° | 0.2° |
C42 | C40 | C38 | C37 | 1.6° | 0.0° |
C42 | C40 | C38 | H15 | 178.4° | 179.9° |
C44 | C42 | C40 | C38 | 1.3° | 0.0° |
C42 | C44 | N45 | C50 | 178.4° | 179.9° |
C42 | C44 | N45 | N47 | 179.6° | 179.9° |
C42 | C44 | C50 | C37 | 2.2° | 0.5° |
C42 | C44 | C50 | C48 | 179.7° | 179.8° |
C44 | C42 | C40 | H16 | 178.7° | 180.0° |
C42 | C44 | N45 | H18 | 0.4° | 0.0° |
C40 | C38 | C37 | H15 | 180.0° | 179.9° |
C40 | C38 | C37 | C50 | 0.0° | 0.3° |
C40 | C38 | C37 | N09 | 177.8° | 180.0° |
C38 | C40 | C42 | H17 | 178.7° | 180.0° |
C44 | N45 | N47 | H18 | 180.0° | 179.9° |
N45 | C44 | C50 | C37 | 179.3° | 179.6° |
N45 | C44 | C50 | C48 | 1.2° | 0.3° |
C44 | N45 | N47 | C48 | 0.8° | 0.0° |
N45 | C44 | C42 | H17 | 1.2° | 0.1° |
C50 | C44 | N45 | N47 | 1.3° | 0.2° |
C44 | C50 | C37 | C38 | 1.8° | 0.5° |
C44 | C50 | C37 | C48 | 177.3° | 179.0° |
C44 | C50 | C48 | N47 | 0.7° | 0.3° |
C44 | C50 | C37 | N09 | 179.7° | 179.8° |
C50 | C44 | C42 | H17 | 179.4° | 179.8° |
C50 | C44 | N45 | H18 | 178.7° | 179.9° |
C44 | C50 | C48 | H19 | 179.3° | 179.8° |
N45 | N47 | C48 | C50 | 0.0° | 0.2° |
N45 | N47 | C48 | H19 | 180.0° | 179.9° |
C38 | C37 | C50 | N09 | 178.0° | 179.7° |
C38 | C37 | C50 | C48 | 179.1° | 179.6° |
C38 | C37 | N09 | C10 | 103.0° | 90.0° |
C38 | C37 | N09 | C06 | 71.1° | 89.9° |
C37 | C38 | C40 | H16 | 178.4° | 180.0° |
C37 | C50 | C48 | N47 | 178.3° | 179.5° |
C50 | C37 | N09 | C10 | 79.1° | 90.3° |
C50 | C37 | N09 | C06 | 106.8° | 89.7° |
C50 | C37 | C38 | H15 | 179.9° | 179.8° |
C37 | C50 | C48 | H19 | 1.7° | 0.7° |
C50 | C48 | N47 | H19 | 180.0° | 179.9° |
C48 | C50 | C37 | N09 | 2.9° | 0.7° |
C48 | N47 | N45 | H18 | 179.2° | 179.9° |
C37 | N09 | C10 | C11 | 0.1° | 174.7° |
C37 | N09 | C10 | C06 | 173.9° | 180.0° |
C37 | N09 | C10 | N36 | 180.0° | 5.0° |
C37 | N09 | C06 | C03 | 101.7° | 90.0° |
C37 | N09 | C06 | H4 | 18.6° | 150.0° |
C37 | N09 | C06 | H5 | 138.0° | 30.0° |
N09 | C37 | C38 | H15 | 2.2° | 0.1° |
C13 | C11 | C10 | H6 | 180.0° | 180.0° |
C11 | C13 | N15 | H7 | 180.0° | 179.9° |
C13 | C11 | C10 | N09 | 179.2° | 180.0° |
C13 | C11 | C10 | N36 | 0.6° | 0.3° |
C11 | C13 | N15 | C16 | 2.7° | 0.1° |
C10 | C11 | C13 | N15 | 1.6° | 0.0° |
C11 | C10 | N09 | N36 | 179.9° | 179.7° |
C11 | C10 | N09 | C06 | 173.8° | 5.3° |
C11 | C10 | N36 | C16 | 1.5° | 0.5° |
C10 | C11 | C13 | H7 | 178.4° | 179.9° |
C13 | N15 | C16 | N36 | 1.7° | 0.2° |
C13 | N15 | C16 | N17 | 177.6° | 180.0° |
N15 | C13 | C11 | H6 | 178.4° | 179.9° |
C10 | N09 | C06 | C03 | 84.1° | 90.0° |
N09 | C10 | N36 | C16 | 178.4° | 179.7° |
C10 | N09 | C06 | H4 | 155.6° | 30.0° |
C10 | N09 | C06 | H5 | 36.3° | 150.0° |
N09 | C10 | C11 | H6 | 0.7° | 0.0° |
C06 | N09 | C10 | N36 | 6.1° | 175.0° |
N09 | C06 | C03 | H4 | 120.3° | 120.0° |
N09 | C06 | C03 | H5 | 120.3° | 120.0° |
N09 | C06 | C03 | O01 | 72.7° | 65.0° |
N09 | C06 | C03 | H2 | 167.2° | 55.0° |
N09 | C06 | C03 | H3 | 47.4° | 175.0° |
N09 | C06 | H4 | H5 | 119.0° | 120.0° |
C10 | N36 | C16 | N15 | 0.3° | 0.5° |
C10 | N36 | C16 | N17 | 179.6° | 179.7° |
N36 | C10 | C11 | H6 | 179.4° | 179.8° |
C06 | C03 | O01 | H2 | 120.1° | 120.0° |
C06 | C03 | O01 | H3 | 120.1° | 120.0° |
C06 | C03 | O01 | H1 | 180.0° | 180.0° |
C06 | C03 | H2 | H3 | 119.6° | 120.0° |
C03 | C06 | H4 | H5 | 119.0° | 120.0° |
N15 | C16 | N36 | N17 | 179.2° | 179.8° |
N15 | C16 | N17 | C19 | 179.9° | 5.6° |
C16 | N15 | C13 | H7 | 177.3° | 180.0° |
N15 | C16 | N17 | H8 | 0.1° | 174.4° |
O01 | C03 | H2 | H3 | 119.7° | 120.0° |
O01 | C03 | C06 | H4 | 47.6° | 175.0° |
O01 | C03 | C06 | H5 | 167.0° | 55.0° |
N36 | C16 | N17 | C19 | 0.8° | 174.2° |
N36 | C16 | N17 | H8 | 179.2° | 5.9° |
C16 | N17 | C19 | H8 | 180.0° | 179.9° |
C16 | N17 | C19 | C34 | 16.6° | 142.2° |
C16 | N17 | C19 | C20 | 163.4° | 38.1° |
N17 | C19 | C34 | C20 | 180.0° | 179.7° |
N17 | C19 | C34 | C33 | 178.8° | 179.7° |
N17 | C19 | C20 | C22 | 179.3° | 180.0° |
N17 | C19 | C20 | H9 | 0.7° | 0.0° |
N17 | C19 | C34 | H14 | 1.2° | 0.0° |
C19 | C34 | C33 | H14 | 180.0° | 179.7° |
C34 | C19 | C20 | C22 | 0.8° | 0.3° |
C19 | C34 | C33 | S30 | 179.6° | 179.8° |
C19 | C34 | C33 | C24 | 1.3° | 0.6° |
C34 | C19 | N17 | H8 | 163.4° | 37.7° |
C34 | C19 | C20 | H9 | 179.2° | 179.7° |
C20 | C19 | C34 | C33 | 1.2° | 0.6° |
C19 | C20 | C22 | H9 | 180.0° | 180.0° |
C19 | C20 | C22 | C24 | 0.3° | 0.0° |
C20 | C19 | N17 | H8 | 16.6° | 141.9° |
C19 | C20 | C22 | H10 | 179.7° | 180.0° |
C20 | C19 | C34 | H14 | 178.8° | 179.7° |
C34 | C33 | S30 | O32 | 59.9° | 68.0° |
C34 | C33 | S30 | C24 | 179.2° | 179.7° |
C34 | C33 | S30 | O31 | 73.8° | 67.4° |
C34 | C33 | S30 | N28 | 171.4° | 179.7° |
C34 | C33 | C24 | C22 | 0.7° | 0.3° |
C34 | C33 | C24 | C25 | 179.3° | 179.7° |
O32 | S30 | C33 | O31 | 133.7° | 135.4° |
O32 | S30 | C33 | N28 | 111.5° | 112.3° |
O32 | S30 | C33 | C24 | 119.3° | 112.4° |
O32 | S30 | O31 | N28 | 126.1° | 126.0° |
O32 | S30 | N28 | C25 | 127.9° | 112.4° |
O32 | S30 | N28 | H13 | 111.6° | 67.6° |
C20 | C22 | C24 | C33 | 0.2° | 0.0° |
C20 | C22 | C24 | H10 | 180.0° | 180.0° |
C20 | C22 | C24 | C25 | 179.8° | 180.0° |
C33 | S30 | O31 | N28 | 102.7° | 108.0° |
S30 | C33 | C24 | C22 | 180.0° | 180.0° |
S30 | C33 | C24 | C25 | 0.1° | 0.0° |
C33 | S30 | N28 | C25 | 13.3° | 0.0° |
C33 | S30 | N28 | H13 | 133.8° | 180.0° |
S30 | C33 | C34 | H14 | 0.4° | 0.1° |
C24 | C33 | S30 | O31 | 107.0° | 112.3° |
C24 | C33 | S30 | N28 | 7.8° | 0.0° |
C33 | C24 | C22 | C25 | 180.0° | 180.0° |
C33 | C24 | C25 | N28 | 9.3° | 0.0° |
C33 | C24 | C22 | H10 | 179.7° | 180.0° |
C33 | C24 | C25 | H11 | 129.2° | 121.3° |
C33 | C24 | C25 | H12 | 110.5° | 121.2° |
C24 | C33 | C34 | H14 | 178.8° | 179.7° |
O31 | S30 | N28 | C25 | 101.5° | 112.2° |
O31 | S30 | N28 | H13 | 19.0° | 67.7° |
S30 | N28 | C25 | C24 | 15.3° | 0.0° |
S30 | N28 | C25 | H13 | 120.4° | 180.0° |
S30 | N28 | C25 | H11 | 135.2° | 121.4° |
S30 | N28 | C25 | H12 | 104.6° | 121.2° |
C22 | C24 | C25 | N28 | 170.7° | 180.0° |
C24 | C22 | C20 | H9 | 179.7° | 180.0° |
C22 | C24 | C25 | H11 | 50.8° | 58.7° |
C22 | C24 | C25 | H12 | 69.4° | 58.9° |
C24 | C25 | N28 | H11 | 119.9° | 121.3° |
C24 | C25 | N28 | H12 | 119.9° | 121.3° |
C25 | C24 | C22 | H10 | 0.2° | 0.0° |
C24 | C25 | H11 | H12 | 120.4° | 117.6° |
C24 | C25 | N28 | H13 | 135.7° | 180.0° |
N28 | C25 | H11 | H12 | 120.4° | 117.4° |
H1 | O01 | C03 | H2 | 59.9° | 60.0° |
H1 | O01 | C03 | H3 | 59.9° | 60.0° |
H2 | C03 | C06 | H4 | 72.5° | 65.0° |
H2 | C03 | C06 | H5 | 46.8° | 175.0° |
H3 | C03 | C06 | H4 | 167.7° | 55.0° |
H3 | C03 | C06 | H5 | 72.9° | 65.0° |
H6 | C11 | C13 | H7 | 1.6° | 0.0° |
H9 | C20 | C22 | H10 | 0.3° | 0.1° |
H11 | C25 | N28 | H13 | 104.4° | 58.7° |
H12 | C25 | N28 | H13 | 15.8° | 58.7° |
H15 | C38 | C40 | H16 | 1.6° | 0.0° |
H16 | C40 | C42 | H17 | 1.3° | 0.0° |