E9F
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | O13 | sing | 1.43Å | 1.37Å | |
C12 | C10 | sing | 1.53Å | 1.53Å | |
C25 | N26 | sing | 1.37Å | 1.34Å | Aromatic |
C25 | C24 | doub | 1.34Å | 1.37Å | Aromatic |
O13 | C14 | sing | 1.43Å | 1.40Å | |
C11 | C10 | sing | 1.53Å | 1.51Å | |
C10 | N09 | sing | 1.47Å | 1.47Å | |
N26 | C22 | sing | 1.38Å | 1.36Å | Aromatic |
C24 | C23 | sing | 1.46Å | 1.43Å | Aromatic |
C14 | C15 | sing | 1.53Å | 1.52Å | |
C22 | C23 | doub | 1.41Å | 1.35Å | Aromatic |
C22 | N21 | sing | 1.33Å | 1.37Å | Aromatic |
N09 | C15 | sing | 1.47Å | 1.52Å | |
N09 | C08 | sing | 1.38Å | 1.45Å | |
C23 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
N16 | C08 | doub | 1.32Å | 1.33Å | Aromatic |
N16 | C17 | sing | 1.33Å | 1.33Å | Aromatic |
N21 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
C08 | N07 | sing | 1.33Å | 1.32Å | Aromatic |
C18 | C17 | sing | 1.48Å | 1.52Å | |
C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
C17 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
N07 | C06 | doub | 1.32Å | 1.33Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C27 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C03 | sing | 1.51Å | 1.53Å | |
O29 | S02 | doub | 1.42Å | 1.44Å | |
C28 | S02 | sing | 1.81Å | 1.81Å | |
S02 | C03 | sing | 1.81Å | 1.82Å | |
S02 | N01 | doub | 1.49Å | 1.51Å | |
C03 | C04 | sing | 1.53Å | 1.51Å | |
C03 | C05 | sing | 1.53Å | 1.52Å | |
C04 | C05 | sing | 1.53Å | 1.54Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.08Å | 1.08Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
C28 | H6 | sing | 1.09Å | 1.10Å | |
C28 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.08Å | 1.08Å | |
C25 | H21 | sing | 1.08Å | 1.08Å | |
C27 | H22 | sing | 1.08Å | 1.08Å | |
N01 | H23 | sing | 0.97Å | 1.00Å | |
N26 | H25 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O13 | C12 | C10 | 110.0° | 109.2° |
C12 | O13 | C14 | 110.2° | 113.7° |
O13 | C12 | H16 | 109.3° | 109.5° |
O13 | C12 | H17 | 109.3° | 109.5° |
C12 | C10 | C11 | 95.8° | 109.5° |
C12 | C10 | N09 | 114.3° | 109.3° |
C12 | C10 | H1 | 111.0° | 109.5° |
C10 | C12 | H16 | 109.3° | 109.5° |
C10 | C12 | H17 | 109.3° | 109.5° |
N26 | C25 | C24 | 106.5° | 109.9° |
C25 | N26 | C22 | 111.3° | 109.9° |
N26 | C25 | H21 | 126.8° | 125.0° |
C25 | N26 | H25 | 124.4° | 125.0° |
C25 | C24 | C23 | 108.0° | 106.9° |
C25 | C24 | H5 | 126.0° | 126.5° |
C24 | C25 | H21 | 126.7° | 125.1° |
O13 | C14 | C15 | 108.2° | 109.3° |
O13 | C14 | H18 | 109.8° | 109.5° |
O13 | C14 | H19 | 109.8° | 109.5° |
C11 | C10 | N09 | 111.2° | 109.5° |
C11 | C10 | H1 | 111.4° | 109.5° |
C10 | C11 | H13 | 109.5° | 109.4° |
C10 | C11 | H14 | 109.5° | 109.4° |
C10 | C11 | H15 | 109.5° | 109.4° |
C10 | N09 | C15 | 117.9° | 110.8° |
C10 | N09 | C08 | 120.0° | 111.0° |
N09 | C10 | H1 | 112.1° | 109.5° |
N26 | C22 | C23 | 107.7° | 107.0° |
N26 | C22 | N21 | 131.4° | 133.1° |
C22 | N26 | H25 | 124.4° | 125.1° |
C24 | C23 | C22 | 106.6° | 106.3° |
C24 | C23 | C18 | 136.3° | 134.3° |
C23 | C24 | H5 | 126.0° | 126.6° |
C14 | C15 | N09 | 116.9° | 109.2° |
C14 | C15 | H2 | 107.6° | 109.5° |
C14 | C15 | H3 | 107.6° | 109.5° |
C15 | C14 | H18 | 109.8° | 109.5° |
C15 | C14 | H19 | 109.8° | 109.5° |
C23 | C22 | N21 | 120.9° | 119.9° |
C22 | C23 | C18 | 117.1° | 119.3° |
C22 | N21 | C20 | 122.5° | 122.0° |
C15 | N09 | C08 | 115.6° | 110.9° |
N09 | C15 | H2 | 107.6° | 109.6° |
N09 | C15 | H3 | 107.6° | 109.5° |
N09 | C08 | N16 | 119.0° | 119.1° |
N09 | C08 | N07 | 117.3° | 119.1° |
C23 | C18 | C17 | 119.1° | 121.1° |
C23 | C18 | C19 | 122.6° | 117.8° |
C08 | N16 | C17 | 117.2° | 120.6° |
N16 | C08 | N07 | 123.7° | 121.7° |
N16 | C17 | C18 | 117.6° | 120.6° |
N16 | C17 | C27 | 122.0° | 118.9° |
N21 | C20 | C19 | 121.1° | 121.8° |
N21 | C20 | H4 | 119.4° | 119.2° |
C08 | N07 | C06 | 120.4° | 121.0° |
C17 | C18 | C19 | 118.1° | 121.1° |
C18 | C17 | C27 | 120.0° | 120.5° |
C18 | C19 | C20 | 115.7° | 119.2° |
C18 | C19 | H20 | 122.2° | 120.4° |
C17 | C27 | C06 | 116.6° | 118.4° |
C17 | C27 | H22 | 121.7° | 120.8° |
N07 | C06 | C27 | 119.7° | 119.3° |
N07 | C06 | C03 | 122.5° | 120.4° |
C19 | C20 | H4 | 119.4° | 119.1° |
C20 | C19 | H20 | 122.1° | 120.4° |
C27 | C06 | C03 | 117.7° | 120.4° |
C06 | C27 | H22 | 121.7° | 120.7° |
C06 | C03 | S02 | 107.1° | 115.6° |
C06 | C03 | C04 | 128.1° | 117.5° |
C06 | C03 | C05 | 129.5° | 117.5° |
O29 | S02 | C28 | 96.5° | 113.6° |
O29 | S02 | C03 | 119.0° | 113.5° |
O29 | S02 | N01 | 97.6° | 107.3° |
C28 | S02 | C03 | 108.8° | 107.2° |
C28 | S02 | N01 | 124.6° | 107.5° |
S02 | C28 | H6 | 109.5° | 109.5° |
S02 | C28 | H7 | 109.4° | 109.5° |
S02 | C28 | H8 | 109.5° | 109.5° |
C03 | S02 | N01 | 110.0° | 107.5° |
S02 | C03 | C04 | 114.7° | 117.5° |
S02 | C03 | C05 | 109.6° | 117.5° |
S02 | N01 | H23 | 112.0° | 120.0° |
C04 | C03 | C05 | 61.4° | 60.0° |
C03 | C04 | C05 | 59.6° | 60.0° |
C03 | C04 | H9 | 120.1° | 117.5° |
C03 | C04 | H10 | 120.1° | 117.5° |
C03 | C05 | C04 | 59.0° | 60.0° |
C03 | C05 | H11 | 120.2° | 117.5° |
C03 | C05 | H12 | 120.2° | 117.5° |
C05 | C04 | H9 | 120.0° | 117.5° |
C05 | C04 | H10 | 120.0° | 117.6° |
C04 | C05 | H11 | 120.2° | 117.5° |
C04 | C05 | H12 | 120.2° | 117.6° |
H2 | C15 | H3 | 109.5° | 109.5° |
H6 | C28 | H7 | 109.5° | 109.5° |
H6 | C28 | H8 | 109.4° | 109.4° |
H7 | C28 | H8 | 109.5° | 109.5° |
H9 | C04 | H10 | 109.5° | 115.6° |
H11 | C05 | H12 | 109.5° | 115.6° |
H13 | C11 | H14 | 109.5° | 109.6° |
H13 | C11 | H15 | 109.5° | 109.4° |
H14 | C11 | H15 | 109.4° | 109.5° |
H16 | C12 | H17 | 109.4° | 109.6° |
H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O13 | C12 | C10 | H16 | 120.1° | 119.9° |
O13 | C12 | C10 | H17 | 120.1° | 119.9° |
O13 | C12 | C10 | C11 | 83.7° | 176.8° |
O13 | C12 | C10 | N09 | 32.7° | 56.9° |
C12 | O13 | C14 | C15 | 68.2° | 58.7° |
O13 | C12 | C10 | H1 | 160.7° | 63.0° |
O13 | C12 | H16 | H17 | 119.7° | 120.1° |
C12 | O13 | C14 | H18 | 172.0° | 178.6° |
C12 | O13 | C14 | H19 | 51.6° | 61.3° |
C10 | C12 | O13 | C14 | 73.2° | 58.7° |
C12 | C10 | C11 | N09 | 118.9° | 119.8° |
C12 | C10 | C11 | H1 | 115.3° | 120.1° |
C12 | C10 | N09 | H1 | 127.5° | 119.9° |
C12 | C10 | N09 | C15 | 5.4° | 58.6° |
C12 | C10 | N09 | C08 | 155.8° | 177.6° |
C12 | C10 | C11 | H13 | 180.0° | 175.3° |
C12 | C10 | C11 | H14 | 60.0° | 64.6° |
C12 | C10 | C11 | H15 | 60.0° | 55.4° |
C10 | C12 | H16 | H17 | 119.7° | 120.1° |
N26 | C25 | C24 | H21 | 180.0° | 179.6° |
C25 | N26 | C22 | H25 | 180.0° | 179.8° |
N26 | C25 | C24 | C23 | 0.7° | 0.4° |
C25 | N26 | C22 | C23 | 0.5° | 0.0° |
C25 | N26 | C22 | N21 | 179.9° | 179.7° |
N26 | C25 | C24 | H5 | 179.3° | 180.0° |
C24 | C25 | N26 | C22 | 0.7° | 0.3° |
C25 | C24 | C23 | H5 | 180.0° | 179.6° |
C25 | C24 | C23 | C22 | 0.4° | 0.4° |
C25 | C24 | C23 | C18 | 179.4° | 179.9° |
C24 | C25 | N26 | H25 | 179.3° | 180.0° |
O13 | C14 | C15 | H18 | 119.8° | 119.9° |
O13 | C14 | C15 | H19 | 119.8° | 120.0° |
O13 | C14 | C15 | N09 | 25.8° | 56.8° |
O13 | C14 | C15 | H2 | 95.3° | 176.8° |
O13 | C14 | C15 | H3 | 146.8° | 63.1° |
C14 | O13 | C12 | H16 | 46.9° | 61.3° |
C14 | O13 | C12 | H17 | 166.7° | 178.6° |
O13 | C14 | H18 | H19 | 120.6° | 120.1° |
C11 | C10 | N09 | H1 | 125.4° | 120.1° |
C11 | C10 | N09 | C15 | 112.5° | 178.6° |
C11 | C10 | N09 | C08 | 97.1° | 57.7° |
C10 | C11 | H13 | H14 | 120.0° | 120.0° |
C10 | C11 | H13 | H15 | 120.0° | 119.9° |
C10 | C11 | H14 | H15 | 120.0° | 120.0° |
C11 | C10 | C12 | H16 | 156.2° | 56.9° |
C11 | C10 | C12 | H17 | 36.4° | 63.3° |
C10 | N09 | C15 | C14 | 8.5° | 58.6° |
C10 | N09 | C15 | C08 | 151.7° | 123.8° |
C10 | N09 | C08 | N16 | 6.2° | 123.7° |
C10 | N09 | C08 | N07 | 171.8° | 55.4° |
C10 | N09 | C15 | H2 | 129.5° | 178.6° |
C10 | N09 | C15 | H3 | 112.6° | 61.3° |
N09 | C10 | C11 | H13 | 61.1° | 55.5° |
N09 | C10 | C11 | H14 | 178.9° | 175.6° |
N09 | C10 | C11 | H15 | 58.9° | 64.4° |
N09 | C10 | C12 | H16 | 87.4° | 63.0° |
N09 | C10 | C12 | H17 | 152.8° | 176.8° |
N26 | C22 | C23 | C24 | 0.0° | 0.3° |
N26 | C22 | C23 | N21 | 179.5° | 179.7° |
N26 | C22 | C23 | C18 | 179.2° | 180.0° |
N26 | C22 | N21 | C20 | 179.3° | 179.7° |
C22 | N26 | C25 | H21 | 179.3° | 179.9° |
C24 | C23 | C22 | C18 | 179.2° | 179.7° |
C24 | C23 | C22 | N21 | 179.5° | 180.0° |
C24 | C23 | C18 | C17 | 4.6° | 0.3° |
C24 | C23 | C18 | C19 | 179.5° | 179.8° |
C23 | C24 | C25 | H21 | 179.3° | 179.9° |
C14 | C15 | N09 | H2 | 121.1° | 119.9° |
C14 | C15 | N09 | H3 | 121.1° | 119.9° |
C14 | C15 | N09 | C08 | 160.1° | 177.6° |
C14 | C15 | H2 | H3 | 116.7° | 120.1° |
C15 | C14 | H18 | H19 | 120.6° | 120.1° |
C23 | C22 | N21 | C20 | 0.0° | 0.0° |
C22 | C23 | C18 | C17 | 176.5° | 180.0° |
C22 | C23 | C18 | C19 | 1.6° | 0.5° |
C22 | C23 | C24 | H5 | 179.6° | 180.0° |
C23 | C22 | N26 | H25 | 179.5° | 179.8° |
N21 | C22 | C23 | C18 | 0.3° | 0.3° |
C22 | N21 | C20 | C19 | 1.1° | 0.1° |
C22 | N21 | C20 | H4 | 178.9° | 179.7° |
N21 | C22 | N26 | H25 | 0.1° | 0.1° |
C15 | N09 | C08 | N16 | 157.3° | 112.7° |
C15 | N09 | C08 | N07 | 20.7° | 68.2° |
C15 | N09 | C10 | H1 | 122.1° | 61.3° |
N09 | C15 | H2 | H3 | 116.6° | 120.2° |
N09 | C15 | C14 | H18 | 145.6° | 176.8° |
N09 | C15 | C14 | H19 | 94.0° | 63.2° |
N09 | C08 | N16 | N07 | 177.8° | 179.0° |
N09 | C08 | N16 | C17 | 177.7° | 179.7° |
N09 | C08 | N07 | C06 | 179.8° | 180.0° |
C08 | N09 | C10 | H1 | 28.3° | 62.4° |
C08 | N09 | C15 | H2 | 78.8° | 57.7° |
C08 | N09 | C15 | H3 | 39.0° | 62.5° |
C23 | C18 | C17 | N16 | 17.5° | 0.2° |
C23 | C18 | C17 | C19 | 175.1° | 179.5° |
C23 | C18 | C17 | C27 | 168.6° | 179.5° |
C23 | C18 | C19 | C20 | 2.5° | 0.6° |
C18 | C23 | C24 | H5 | 0.6° | 0.3° |
C23 | C18 | C19 | H20 | 177.5° | 179.5° |
C08 | N16 | C17 | C18 | 178.5° | 179.7° |
C08 | N16 | C17 | C27 | 4.7° | 0.0° |
N16 | C08 | N07 | C06 | 1.9° | 0.9° |
C17 | N16 | C08 | N07 | 0.1° | 0.7° |
N16 | C17 | C18 | C27 | 173.9° | 179.7° |
N16 | C17 | C18 | C19 | 157.6° | 179.7° |
N16 | C17 | C27 | C06 | 7.0° | 0.3° |
N16 | C17 | C27 | H22 | 173.0° | 179.8° |
N21 | C20 | C19 | C18 | 2.2° | 0.4° |
N21 | C20 | C19 | H4 | 180.0° | 179.6° |
N21 | C20 | C19 | H20 | 177.8° | 179.7° |
C08 | N07 | C06 | C27 | 0.7° | 0.6° |
C08 | N07 | C06 | C03 | 178.3° | 179.4° |
C17 | C18 | C19 | C20 | 177.4° | 179.9° |
C18 | C17 | C27 | C06 | 179.4° | 180.0° |
C17 | C18 | C19 | H20 | 2.6° | 0.0° |
C18 | C17 | C27 | H22 | 0.6° | 0.1° |
C19 | C18 | C17 | C27 | 16.3° | 0.0° |
C18 | C19 | C20 | H20 | 180.0° | 179.9° |
C18 | C19 | C20 | H4 | 177.8° | 180.0° |
C17 | C27 | C06 | N07 | 4.8° | 0.0° |
C17 | C27 | C06 | H22 | 180.0° | 179.9° |
C17 | C27 | C06 | C03 | 177.4° | 180.0° |
N07 | C06 | C27 | C03 | 177.8° | 180.0° |
N07 | C06 | C03 | S02 | 52.2° | 148.1° |
N07 | C06 | C03 | C04 | 90.7° | 66.3° |
N07 | C06 | C03 | C05 | 172.5° | 2.3° |
N07 | C06 | C27 | H22 | 175.2° | 180.0° |
C27 | C06 | C03 | S02 | 130.1° | 31.9° |
C27 | C06 | C03 | C04 | 87.0° | 113.8° |
C27 | C06 | C03 | C05 | 5.1° | 177.7° |
C06 | C03 | S02 | O29 | 38.2° | 35.5° |
C06 | C03 | S02 | C28 | 70.9° | 90.7° |
C06 | C03 | S02 | C04 | 148.5° | 145.6° |
C06 | C03 | S02 | C05 | 144.8° | 145.8° |
C06 | C03 | S02 | N01 | 149.5° | 153.9° |
C06 | C03 | C04 | C05 | 119.6° | 107.5° |
C06 | C03 | C04 | H9 | 10.2° | 0.0° |
C06 | C03 | C04 | H10 | 131.1° | 145.0° |
C06 | C03 | C05 | H11 | 133.3° | 145.1° |
C06 | C03 | C05 | H12 | 8.3° | 0.1° |
C03 | C06 | C27 | H22 | 2.6° | 0.1° |
O29 | S02 | C28 | C03 | 123.7° | 126.1° |
O29 | S02 | C28 | N01 | 103.9° | 118.5° |
O29 | S02 | C03 | N01 | 111.3° | 118.5° |
O29 | S02 | C03 | C04 | 173.3° | 178.9° |
O29 | S02 | C03 | C05 | 106.6° | 110.3° |
O29 | S02 | C28 | H6 | 180.0° | 58.8° |
O29 | S02 | C28 | H7 | 60.0° | 178.8° |
O29 | S02 | C28 | H8 | 60.0° | 61.2° |
O29 | S02 | N01 | H23 | 0.0° | 60.0° |
C28 | S02 | C03 | N01 | 139.7° | 115.4° |
C28 | S02 | C03 | C04 | 77.7° | 54.9° |
C28 | S02 | C03 | C05 | 144.4° | 123.5° |
S02 | C28 | H6 | H7 | 120.0° | 120.0° |
S02 | C28 | H6 | H8 | 120.0° | 120.0° |
S02 | C28 | H7 | H8 | 120.0° | 120.0° |
C28 | S02 | N01 | H23 | 103.4° | 177.5° |
S02 | C03 | C04 | C05 | 99.8° | 107.5° |
C03 | S02 | C28 | H6 | 56.3° | 175.1° |
C03 | S02 | C28 | H7 | 63.8° | 55.0° |
C03 | S02 | C28 | H8 | 176.3° | 65.0° |
S02 | C03 | C04 | H9 | 150.8° | 145.0° |
S02 | C03 | C04 | H10 | 9.5° | 0.0° |
S02 | C03 | C05 | H11 | 1.1° | 0.0° |
S02 | C03 | C05 | H12 | 142.7° | 145.0° |
C03 | S02 | N01 | H23 | 124.7° | 62.4° |
N01 | S02 | C03 | C04 | 62.0° | 60.4° |
N01 | S02 | C03 | C05 | 4.7° | 8.2° |
N01 | S02 | C28 | H6 | 76.1° | 59.7° |
N01 | S02 | C28 | H7 | 163.9° | 60.3° |
N01 | S02 | C28 | H8 | 43.9° | 179.7° |
C03 | C04 | C05 | H9 | 109.4° | 107.4° |
C03 | C04 | C05 | H10 | 109.4° | 107.4° |
C03 | C04 | H9 | H10 | 145.0° | 145.6° |
C04 | C03 | C05 | H11 | 109.2° | 107.5° |
C04 | C03 | C05 | H12 | 109.2° | 107.6° |
C03 | C05 | H11 | H12 | 145.3° | 145.6° |
C05 | C04 | H9 | H10 | 144.9° | 145.8° |
C04 | C05 | H11 | H12 | 145.3° | 145.7° |
H1 | C10 | C11 | H13 | 64.7° | 64.6° |
H1 | C10 | C11 | H14 | 55.3° | 55.5° |
H1 | C10 | C11 | H15 | 175.3° | 175.5° |
H1 | C10 | C12 | H16 | 40.6° | 177.0° |
H1 | C10 | C12 | H17 | 79.2° | 56.8° |
H2 | C15 | C14 | H18 | 24.5° | 63.2° |
H2 | C15 | C14 | H19 | 144.9° | 56.8° |
H3 | C15 | C14 | H18 | 93.3° | 56.8° |
H3 | C15 | C14 | H19 | 27.0° | 176.9° |
H4 | C20 | C19 | H20 | 2.2° | 0.1° |
H5 | C24 | C25 | H21 | 0.7° | 0.4° |
H6 | C28 | H7 | H8 | 120.0° | 120.0° |
H9 | C04 | C05 | H11 | 141.4° | 145.1° |
H9 | C04 | C05 | H12 | 0.2° | 0.1° |
H10 | C04 | C05 | H11 | 0.2° | 0.0° |
H10 | C04 | C05 | H12 | 141.4° | 145.0° |
H13 | C11 | H14 | H15 | 120.0° | 120.0° |
H21 | C25 | N26 | H25 | 0.7° | 0.3° |