E7W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C13 | sing | 1.53Å | 1.48Å | |
C16 | C3 | sing | 1.53Å | 1.59Å | |
C13 | C10 | sing | 1.53Å | 1.45Å | |
C10 | C7 | sing | 1.53Å | 1.52Å | |
C3 | N1 | sing | 1.47Å | 1.43Å | |
C3 | C5 | sing | 1.53Å | 1.50Å | |
C41 | C34 | sing | 1.51Å | 1.52Å | |
C41 | N44 | sing | 1.47Å | 1.41Å | |
C34 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C34 | C35 | sing | 1.38Å | 1.36Å | Aromatic |
N1 | C23 | sing | 1.38Å | 1.32Å | |
C32 | C31 | sing | 1.39Å | 1.33Å | Aromatic |
C35 | C37 | doub | 1.38Å | 1.36Å | Aromatic |
C5 | C7 | sing | 1.53Å | 1.53Å | |
C5 | C19 | sing | 1.51Å | 1.49Å | |
N28 | C23 | doub | 1.33Å | 1.34Å | Aromatic |
N28 | C27 | sing | 1.33Å | 1.29Å | Aromatic |
C23 | N24 | sing | 1.32Å | 1.39Å | Aromatic |
N24 | C25 | doub | 1.34Å | 1.32Å | Aromatic |
C31 | N29 | sing | 1.40Å | 1.35Å | |
C31 | C39 | doub | 1.39Å | 1.38Å | Aromatic |
C27 | N29 | sing | 1.38Å | 1.38Å | |
C27 | C26 | doub | 1.42Å | 1.47Å | Aromatic |
C37 | C39 | sing | 1.38Å | 1.42Å | Aromatic |
C25 | C26 | sing | 1.42Å | 1.42Å | Aromatic |
C25 | C53 | sing | 1.40Å | 1.45Å | Aromatic |
C26 | C47 | sing | 1.40Å | 1.39Å | Aromatic |
C53 | C51 | doub | 1.36Å | 1.36Å | Aromatic |
C47 | C49 | doub | 1.36Å | 1.43Å | Aromatic |
C51 | C49 | sing | 1.39Å | 1.39Å | Aromatic |
O21 | C19 | doub | 1.21Å | 1.31Å | |
C19 | O20 | sing | 1.34Å | 1.24Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
O20 | H9 | sing | 0.97Å | 0.95Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C47 | H13 | sing | 1.08Å | 1.08Å | |
C49 | H14 | sing | 1.08Å | 1.08Å | |
C51 | H15 | sing | 1.08Å | 1.08Å | |
C53 | H16 | sing | 1.08Å | 1.08Å | |
N29 | H17 | sing | 0.97Å | 1.00Å | |
C39 | H18 | sing | 1.08Å | 1.08Å | |
C37 | H19 | sing | 1.08Å | 1.08Å | |
C35 | H20 | sing | 1.08Å | 1.08Å | |
C32 | H21 | sing | 1.08Å | 1.08Å | |
C41 | H22 | sing | 1.09Å | 1.10Å | |
C41 | H23 | sing | 1.09Å | 1.10Å | |
N44 | H24 | sing | 1.01Å | 1.00Å | |
N44 | H25 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C16 | C3 | 117.4° | 109.4° |
C16 | C13 | C10 | 112.2° | 109.5° |
C16 | C13 | H7 | 108.8° | 109.5° |
C16 | C13 | H8 | 108.8° | 109.4° |
C13 | C16 | H10 | 107.4° | 109.4° |
C13 | C16 | H11 | 107.5° | 109.5° |
C16 | C3 | N1 | 104.7° | 109.4° |
C16 | C3 | C5 | 108.0° | 109.5° |
C3 | C16 | H10 | 107.5° | 109.5° |
C3 | C16 | H11 | 107.5° | 109.5° |
C16 | C3 | H12 | 111.5° | 109.5° |
C13 | C10 | C7 | 102.0° | 109.5° |
C13 | C10 | H5 | 111.3° | 109.5° |
C13 | C10 | H6 | 111.3° | 109.5° |
C10 | C13 | H7 | 108.8° | 109.5° |
C10 | C13 | H8 | 108.7° | 109.5° |
C10 | C7 | C5 | 111.2° | 109.5° |
C10 | C7 | H3 | 109.1° | 109.4° |
C10 | C7 | H4 | 109.1° | 109.5° |
C7 | C10 | H5 | 111.3° | 109.4° |
C7 | C10 | H6 | 111.3° | 109.5° |
N1 | C3 | C5 | 105.2° | 109.4° |
C3 | N1 | C23 | 123.7° | 120.0° |
C3 | N1 | H1 | 105.8° | 120.0° |
N1 | C3 | H12 | 114.0° | 109.5° |
C3 | C5 | C7 | 110.5° | 109.5° |
C3 | C5 | C19 | 114.4° | 109.4° |
C3 | C5 | H2 | 106.9° | 109.4° |
C5 | C3 | H12 | 112.8° | 109.5° |
C34 | C41 | N44 | 111.2° | 109.4° |
C41 | C34 | C32 | 123.7° | 120.0° |
C41 | C34 | C35 | 116.9° | 119.9° |
C34 | C41 | H22 | 109.0° | 109.5° |
C34 | C41 | H23 | 109.0° | 109.5° |
N44 | C41 | H22 | 109.0° | 109.4° |
N44 | C41 | H23 | 109.1° | 109.5° |
C41 | N44 | H24 | 109.5° | 111.0° |
C41 | N44 | H25 | 109.5° | 111.0° |
C32 | C34 | C35 | 119.2° | 120.1° |
C34 | C32 | C31 | 126.5° | 120.0° |
C34 | C32 | H21 | 116.7° | 120.0° |
C34 | C35 | C37 | 117.4° | 120.1° |
C34 | C35 | H20 | 121.3° | 119.9° |
N1 | C23 | N28 | 125.0° | 118.6° |
N1 | C23 | N24 | 110.3° | 118.7° |
C23 | N1 | H1 | 105.8° | 120.0° |
C32 | C31 | N29 | 123.3° | 120.1° |
C32 | C31 | C39 | 113.3° | 119.8° |
C31 | C32 | H21 | 116.7° | 120.0° |
C35 | C37 | C39 | 120.7° | 120.1° |
C35 | C37 | H19 | 119.7° | 120.0° |
C37 | C35 | H20 | 121.3° | 119.9° |
C7 | C5 | C19 | 111.0° | 109.5° |
C7 | C5 | H2 | 106.6° | 109.5° |
C5 | C7 | H3 | 109.0° | 109.5° |
C5 | C7 | H4 | 109.1° | 109.5° |
C5 | C19 | O21 | 111.7° | 120.1° |
C5 | C19 | O20 | 119.2° | 120.0° |
C19 | C5 | H2 | 107.0° | 109.5° |
C23 | N28 | C27 | 126.0° | 121.4° |
N28 | C23 | N24 | 123.6° | 122.7° |
N28 | C27 | N29 | 124.4° | 120.9° |
N28 | C27 | C26 | 112.2° | 118.3° |
C23 | N24 | C25 | 114.1° | 120.4° |
N24 | C25 | C26 | 121.6° | 118.8° |
N24 | C25 | C53 | 116.9° | 121.9° |
N29 | C31 | C39 | 123.1° | 120.0° |
C31 | N29 | C27 | 132.9° | 120.0° |
C31 | N29 | H17 | 113.5° | 120.0° |
C31 | C39 | C37 | 122.3° | 119.9° |
C31 | C39 | H18 | 118.9° | 120.0° |
N29 | C27 | C26 | 123.4° | 120.9° |
C27 | N29 | H17 | 113.5° | 120.0° |
C27 | C26 | C25 | 121.3° | 118.3° |
C27 | C26 | C47 | 119.4° | 122.0° |
C37 | C39 | H18 | 118.8° | 120.0° |
C39 | C37 | H19 | 119.7° | 120.0° |
C26 | C25 | C53 | 120.4° | 119.3° |
C25 | C26 | C47 | 119.3° | 119.7° |
C25 | C53 | C51 | 119.1° | 119.6° |
C25 | C53 | H16 | 120.5° | 120.2° |
C26 | C47 | C49 | 118.5° | 119.5° |
C26 | C47 | H13 | 120.7° | 120.3° |
C53 | C51 | C49 | 120.2° | 121.0° |
C53 | C51 | H15 | 119.9° | 119.5° |
C51 | C53 | H16 | 120.5° | 120.3° |
C47 | C49 | C51 | 122.2° | 120.9° |
C49 | C47 | H13 | 120.8° | 120.2° |
C47 | C49 | H14 | 118.9° | 119.6° |
C51 | C49 | H14 | 118.9° | 119.5° |
C49 | C51 | H15 | 119.9° | 119.5° |
O21 | C19 | O20 | 129.0° | 120.0° |
C19 | O20 | H9 | 109.5° | 117.0° |
H3 | C7 | H4 | 109.4° | 109.5° |
H5 | C10 | H6 | 109.5° | 109.5° |
H7 | C13 | H8 | 109.5° | 109.4° |
H10 | C16 | H11 | 109.5° | 109.5° |
H22 | C41 | H23 | 109.5° | 109.5° |
H24 | N44 | H25 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C16 | C3 | H10 | 121.1° | 119.9° |
C13 | C16 | C3 | H11 | 121.2° | 120.0° |
C16 | C13 | C10 | H7 | 120.4° | 120.1° |
C16 | C13 | C10 | H8 | 120.4° | 119.9° |
C16 | C13 | C10 | C7 | 63.0° | 60.1° |
C13 | C16 | C3 | N1 | 71.4° | 60.0° |
C13 | C16 | C3 | C5 | 40.4° | 60.0° |
C16 | C13 | C10 | H5 | 55.8° | 180.0° |
C16 | C13 | C10 | H6 | 178.2° | 60.0° |
C16 | C13 | H7 | H8 | 118.8° | 119.9° |
C13 | C16 | H10 | H11 | 116.4° | 120.0° |
C13 | C16 | C3 | H12 | 164.8° | 180.0° |
C3 | C16 | C13 | C10 | 52.3° | 60.0° |
C16 | C3 | N1 | C5 | 113.7° | 120.0° |
C16 | C3 | N1 | H12 | 122.2° | 120.0° |
C16 | C3 | C5 | H12 | 123.7° | 120.0° |
C16 | C3 | N1 | C23 | 128.1° | 85.0° |
C16 | C3 | C5 | C7 | 44.9° | 60.0° |
C16 | C3 | C5 | C19 | 171.1° | 180.0° |
C16 | C3 | N1 | H1 | 110.0° | 95.3° |
C16 | C3 | C5 | H2 | 70.7° | 60.0° |
C3 | C16 | C13 | H7 | 172.7° | 60.0° |
C3 | C16 | C13 | H8 | 68.0° | 180.0° |
C3 | C16 | H10 | H11 | 116.4° | 120.1° |
C13 | C10 | C7 | H5 | 118.8° | 120.0° |
C13 | C10 | C7 | H6 | 118.8° | 120.1° |
C13 | C10 | C7 | C5 | 71.5° | 60.0° |
C13 | C10 | C7 | H3 | 168.2° | 59.9° |
C13 | C10 | C7 | H4 | 48.7° | 180.0° |
C13 | C10 | H5 | H6 | 123.5° | 120.0° |
C10 | C13 | H7 | H8 | 118.7° | 120.0° |
C10 | C13 | C16 | H10 | 173.5° | 180.0° |
C10 | C13 | C16 | H11 | 68.8° | 59.9° |
C10 | C7 | C5 | C3 | 65.7° | 60.0° |
C10 | C7 | C5 | H3 | 120.3° | 119.9° |
C10 | C7 | C5 | H4 | 120.3° | 120.0° |
C10 | C7 | C5 | C19 | 166.3° | 180.0° |
C10 | C7 | C5 | H2 | 50.1° | 60.0° |
C10 | C7 | H3 | H4 | 119.2° | 120.0° |
C7 | C10 | H5 | H6 | 123.5° | 120.0° |
C7 | C10 | C13 | H7 | 176.6° | 60.0° |
C7 | C10 | C13 | H8 | 57.4° | 180.0° |
N1 | C3 | C5 | H12 | 124.8° | 120.0° |
C3 | N1 | C23 | H1 | 121.9° | 179.6° |
N1 | C3 | C5 | C7 | 66.6° | 60.0° |
N1 | C3 | C5 | C19 | 59.6° | 60.1° |
C3 | N1 | C23 | N28 | 9.8° | 179.5° |
C3 | N1 | C23 | N24 | 158.0° | 0.3° |
N1 | C3 | C5 | H2 | 177.9° | 180.0° |
N1 | C3 | C16 | H10 | 49.7° | 60.0° |
N1 | C3 | C16 | H11 | 167.4° | 179.9° |
C5 | C3 | N1 | C23 | 118.2° | 155.0° |
C3 | C5 | C7 | C19 | 128.0° | 120.0° |
C3 | C5 | C7 | H2 | 115.7° | 120.0° |
C3 | C5 | C19 | H2 | 118.2° | 119.9° |
C3 | C5 | C19 | O21 | 80.0° | 0.0° |
C3 | C5 | C19 | O20 | 104.3° | 180.0° |
C5 | C3 | N1 | H1 | 3.7° | 24.6° |
C3 | C5 | C7 | H3 | 174.1° | 59.9° |
C3 | C5 | C7 | H4 | 54.6° | 180.0° |
C5 | C3 | C16 | H10 | 161.5° | 179.9° |
C5 | C3 | C16 | H11 | 80.8° | 60.0° |
C34 | C41 | N44 | H22 | 120.3° | 120.0° |
C34 | C41 | N44 | H23 | 120.2° | 120.0° |
C41 | C34 | C32 | C35 | 174.9° | 179.4° |
C41 | C34 | C32 | C31 | 179.1° | 180.0° |
C41 | C34 | C35 | C37 | 176.2° | 179.7° |
C41 | C34 | C35 | H20 | 3.8° | 0.3° |
C41 | C34 | C32 | H21 | 0.9° | 0.6° |
C34 | C41 | H22 | H23 | 119.2° | 120.1° |
C34 | C41 | N44 | H24 | 180.0° | 56.0° |
C34 | C41 | N44 | H25 | 60.0° | 180.0° |
N44 | C41 | C34 | C32 | 85.7° | 90.0° |
N44 | C41 | C34 | C35 | 89.4° | 90.5° |
N44 | C41 | H22 | H23 | 119.2° | 120.0° |
C41 | N44 | H24 | H25 | 120.0° | 124.0° |
C34 | C32 | C31 | H21 | 180.0° | 179.4° |
C32 | C34 | C35 | C37 | 8.5° | 0.3° |
C34 | C32 | C31 | N29 | 175.2° | 179.7° |
C34 | C32 | C31 | C39 | 1.2° | 0.6° |
C32 | C34 | C35 | H20 | 171.5° | 179.7° |
C32 | C34 | C41 | H22 | 34.6° | 150.0° |
C32 | C34 | C41 | H23 | 154.1° | 30.0° |
C35 | C34 | C32 | C31 | 6.0° | 0.6° |
C34 | C35 | C37 | H20 | 180.0° | 180.0° |
C34 | C35 | C37 | C39 | 4.5° | 0.1° |
C34 | C35 | C37 | H19 | 175.5° | 180.0° |
C35 | C34 | C32 | H21 | 174.1° | 180.0° |
C35 | C34 | C41 | H22 | 150.3° | 29.4° |
C35 | C34 | C41 | H23 | 30.9° | 149.5° |
N1 | C23 | N28 | N24 | 166.2° | 179.8° |
N1 | C23 | N28 | C27 | 178.1° | 179.9° |
N1 | C23 | N24 | C25 | 177.7° | 179.9° |
C23 | N1 | C3 | H12 | 5.9° | 34.9° |
C32 | C31 | N29 | C39 | 173.4° | 179.8° |
C32 | C31 | N29 | C27 | 148.6° | 146.8° |
C32 | C31 | C39 | C37 | 5.5° | 0.3° |
C32 | C31 | N29 | H17 | 31.4° | 33.1° |
C32 | C31 | C39 | H18 | 174.6° | 179.8° |
C35 | C37 | C39 | C31 | 2.8° | 0.1° |
C35 | C37 | C39 | H19 | 180.0° | 180.0° |
C35 | C37 | C39 | H18 | 177.3° | 179.9° |
C7 | C5 | C19 | H2 | 115.9° | 120.0° |
C7 | C5 | C19 | O21 | 154.1° | 120.0° |
C7 | C5 | C19 | O20 | 21.6° | 60.0° |
C5 | C7 | H3 | H4 | 119.2° | 120.1° |
C5 | C7 | C10 | H5 | 47.3° | 180.0° |
C5 | C7 | C10 | H6 | 169.7° | 60.1° |
C7 | C5 | C3 | H12 | 168.6° | 180.0° |
C5 | C19 | O21 | O20 | 175.2° | 180.0° |
C19 | C5 | C7 | H3 | 46.0° | 60.1° |
C19 | C5 | C7 | H4 | 73.4° | 60.0° |
C5 | C19 | O20 | H9 | 174.8° | 180.0° |
C19 | C5 | C3 | H12 | 65.2° | 59.9° |
N28 | C23 | N24 | C25 | 14.3° | 0.3° |
C23 | N28 | C27 | N29 | 172.5° | 180.0° |
C23 | N28 | C27 | C26 | 4.0° | 0.0° |
N28 | C23 | N1 | H1 | 112.2° | 0.2° |
C27 | N28 | C23 | N24 | 11.9° | 0.2° |
N28 | C27 | N29 | C31 | 0.8° | 5.5° |
N28 | C27 | N29 | C26 | 176.1° | 179.9° |
N28 | C27 | C26 | C25 | 0.1° | 0.2° |
N28 | C27 | C26 | C47 | 177.9° | 180.0° |
N28 | C27 | N29 | H17 | 179.2° | 174.5° |
C23 | N24 | C25 | C26 | 10.3° | 0.0° |
C23 | N24 | C25 | C53 | 178.2° | 179.5° |
N24 | C23 | N1 | H1 | 80.1° | 180.0° |
N24 | C25 | C26 | C27 | 4.0° | 0.2° |
N24 | C25 | C26 | C53 | 167.6° | 179.6° |
N24 | C25 | C26 | C47 | 174.1° | 180.0° |
N24 | C25 | C53 | C51 | 175.9° | 180.0° |
N24 | C25 | C53 | H16 | 4.2° | 0.3° |
C31 | N29 | C27 | H17 | 180.0° | 180.0° |
C31 | N29 | C27 | C26 | 175.4° | 174.4° |
N29 | C31 | C39 | C37 | 179.5° | 180.0° |
N29 | C31 | C39 | H18 | 0.6° | 0.0° |
N29 | C31 | C32 | H21 | 4.8° | 0.3° |
C39 | C31 | N29 | C27 | 24.8° | 32.9° |
C31 | C39 | C37 | H18 | 180.0° | 180.0° |
C39 | C31 | N29 | H17 | 155.2° | 147.1° |
C31 | C39 | C37 | H19 | 177.2° | 180.0° |
C39 | C31 | C32 | H21 | 178.8° | 180.0° |
N29 | C27 | C26 | C25 | 176.4° | 179.8° |
N29 | C27 | C26 | C47 | 5.6° | 0.1° |
C27 | C26 | C25 | C47 | 178.0° | 179.8° |
C27 | C26 | C25 | C53 | 171.5° | 179.7° |
C27 | C26 | C47 | C49 | 175.6° | 180.0° |
C27 | C26 | C47 | H13 | 4.4° | 0.1° |
C26 | C27 | N29 | H17 | 4.7° | 5.6° |
C39 | C37 | C35 | H20 | 175.5° | 180.0° |
C26 | C25 | C53 | C51 | 7.7° | 0.5° |
C25 | C26 | C47 | C49 | 2.4° | 0.2° |
C25 | C26 | C47 | H13 | 177.6° | 179.7° |
C26 | C25 | C53 | H16 | 172.3° | 179.9° |
C53 | C25 | C26 | C47 | 6.5° | 0.4° |
C25 | C53 | C51 | H16 | 180.0° | 179.7° |
C25 | C53 | C51 | C49 | 4.8° | 0.3° |
C25 | C53 | C51 | H15 | 175.2° | 179.8° |
C26 | C47 | C49 | H13 | 180.0° | 179.9° |
C26 | C47 | C49 | C51 | 0.5° | 0.0° |
C26 | C47 | C49 | H14 | 179.5° | 180.0° |
C53 | C51 | C49 | C47 | 0.7° | 0.0° |
C53 | C51 | C49 | H15 | 180.0° | 179.9° |
C53 | C51 | C49 | H14 | 179.3° | 180.0° |
C47 | C49 | C51 | H14 | 180.0° | 180.0° |
C47 | C49 | C51 | H15 | 179.3° | 180.0° |
C51 | C49 | C47 | H13 | 179.5° | 179.9° |
C49 | C51 | C53 | H16 | 175.2° | 179.9° |
O21 | C19 | C5 | H2 | 38.2° | 120.0° |
O21 | C19 | O20 | H9 | 0.0° | 0.0° |
O20 | C19 | C5 | H2 | 137.5° | 60.0° |
H1 | N1 | C3 | H12 | 127.8° | 144.7° |
H2 | C5 | C7 | H3 | 70.2° | 179.9° |
H2 | C5 | C7 | H4 | 170.3° | 60.0° |
H2 | C5 | C3 | H12 | 53.0° | 60.0° |
H3 | C7 | C10 | H5 | 73.0° | 60.0° |
H3 | C7 | C10 | H6 | 49.5° | 180.0° |
H4 | C7 | C10 | H5 | 167.5° | 60.0° |
H4 | C7 | C10 | H6 | 70.0° | 60.0° |
H5 | C10 | C13 | H7 | 64.6° | 59.9° |
H5 | C10 | C13 | H8 | 176.2° | 60.0° |
H6 | C10 | C13 | H7 | 57.8° | 179.9° |
H6 | C10 | C13 | H8 | 61.4° | 60.0° |
H7 | C13 | C16 | H10 | 66.1° | 59.9° |
H7 | C13 | C16 | H11 | 51.6° | 180.0° |
H8 | C13 | C16 | H10 | 53.1° | 60.0° |
H8 | C13 | C16 | H11 | 170.8° | 60.0° |
H10 | C16 | C3 | H12 | 74.0° | 60.0° |
H11 | C16 | C3 | H12 | 43.7° | 60.1° |
H13 | C47 | C49 | H14 | 0.5° | 0.0° |
H14 | C49 | C51 | H15 | 0.7° | 0.1° |
H15 | C51 | C53 | H16 | 4.8° | 0.1° |
H18 | C39 | C37 | H19 | 2.7° | 0.1° |
H19 | C37 | C35 | H20 | 4.5° | 0.0° |
H22 | C41 | N44 | H24 | 59.7° | 64.0° |
H22 | C41 | N44 | H25 | 179.7° | 60.0° |
H23 | C41 | N44 | H24 | 59.8° | 176.1° |
H23 | C41 | N44 | H25 | 60.2° | 60.0° |