Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | N26 | sing | 1.47Å | 1.47Å | |
O30 | C27 | doub | 1.23Å | 1.24Å | |
C25 | N20 | sing | 1.46Å | 1.45Å | |
N26 | C27 | sing | 1.35Å | 1.44Å | |
N26 | C28 | sing | 1.49Å | 1.51Å | |
N21 | N20 | sing | 1.39Å | 1.34Å | Aromatic |
N21 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
N20 | C19 | sing | 1.37Å | 1.38Å | Aromatic |
C27 | C11 | sing | 1.46Å | 1.50Å | |
C19 | C23 | sing | 1.43Å | 1.44Å | |
C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
C22 | C28 | sing | 1.50Å | 1.52Å | |
C22 | C18 | sing | 1.41Å | 1.46Å | Aromatic |
C23 | N24 | trip | 1.14Å | 1.16Å | |
C18 | C5 | sing | 1.48Å | 1.49Å | |
C11 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.46Å | Aromatic |
C9 | C8 | sing | 1.53Å | 1.54Å | |
C8 | C10 | sing | 1.50Å | 1.55Å | |
C8 | O7 | sing | 1.43Å | 1.46Å | |
C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
C12 | C13 | sing | 1.37Å | 1.41Å | Aromatic |
C10 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
O7 | C1 | sing | 1.36Å | 1.39Å | |
C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
C4 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
C2 | N17 | sing | 1.39Å | 1.40Å | |
C15 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
C14 | F16 | sing | 1.35Å | 1.33Å | |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.07Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C28 | H6 | sing | 1.09Å | 1.10Å | |
C28 | H7 | sing | 1.10Å | 1.10Å | |
C8 | H8 | sing | 1.11Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C25 | H12 | sing | 1.09Å | 1.10Å | |
C25 | H13 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C29 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
N17 | H18 | sing | 0.97Å | 1.00Å | |
N17 | H19 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C29 | N26 | C27 | 116.3° | 123.9° |
C29 | N26 | C28 | 117.1° | 122.7° |
N26 | C29 | H15 | 109.5° | 109.5° |
N26 | C29 | H16 | 109.5° | 109.5° |
N26 | C29 | H17 | 109.5° | 109.4° |
O30 | C27 | N26 | 124.3° | 114.2° |
O30 | C27 | C11 | 114.3° | 112.2° |
C25 | N20 | N21 | 118.0° | 126.8° |
C25 | N20 | C19 | 127.6° | 125.5° |
N20 | C25 | H12 | 109.5° | 109.5° |
N20 | C25 | H13 | 109.5° | 109.5° |
N20 | C25 | H14 | 109.5° | 109.5° |
C27 | N26 | C28 | 126.6° | 113.5° |
N26 | C27 | C11 | 121.4° | 133.6° |
N26 | C28 | C22 | 115.2° | 114.8° |
N26 | C28 | H6 | 108.0° | 110.6° |
N26 | C28 | H7 | 108.0° | 107.5° |
N20 | N21 | C22 | 105.0° | 109.3° |
N21 | N20 | C19 | 114.5° | 107.7° |
N21 | C22 | C28 | 116.7° | 121.6° |
N21 | C22 | C18 | 111.8° | 108.3° |
N20 | C19 | C23 | 123.5° | 123.3° |
N20 | C19 | C18 | 105.7° | 107.3° |
C27 | C11 | C12 | 116.2° | 116.0° |
C27 | C11 | C10 | 123.2° | 125.6° |
C23 | C19 | C18 | 130.8° | 129.4° |
C19 | C23 | N24 | 178.8° | 180.0° |
C19 | C18 | C22 | 103.1° | 107.1° |
C19 | C18 | C5 | 127.7° | 128.8° |
C28 | C22 | C18 | 131.5° | 130.1° |
C22 | C28 | H6 | 108.0° | 109.2° |
C22 | C28 | H7 | 108.0° | 107.5° |
C22 | C18 | C5 | 129.2° | 124.1° |
C18 | C5 | C6 | 119.7° | 117.0° |
C18 | C5 | C4 | 125.9° | 125.4° |
C12 | C11 | C10 | 120.7° | 118.3° |
C11 | C12 | C13 | 120.4° | 121.5° |
C11 | C12 | H1 | 119.8° | 119.0° |
C11 | C10 | C8 | 123.7° | 124.5° |
C11 | C10 | C15 | 117.2° | 119.6° |
C9 | C8 | C10 | 111.6° | 109.6° |
C9 | C8 | O7 | 106.4° | 111.9° |
C9 | C8 | H8 | 108.9° | 107.1° |
C8 | C9 | H9 | 109.5° | 109.5° |
C8 | C9 | H10 | 109.5° | 109.4° |
C8 | C9 | H11 | 109.5° | 109.5° |
C10 | C8 | O7 | 111.4° | 112.9° |
C8 | C10 | C15 | 119.1° | 115.9° |
C10 | C8 | H8 | 108.7° | 107.2° |
C8 | O7 | C1 | 121.4° | 114.5° |
O7 | C8 | H8 | 109.8° | 107.8° |
C5 | C6 | C1 | 124.5° | 119.9° |
C6 | C5 | C4 | 114.4° | 117.5° |
C5 | C6 | H3 | 117.8° | 121.4° |
C6 | C1 | O7 | 125.6° | 116.0° |
C6 | C1 | C2 | 116.5° | 118.8° |
C1 | C6 | H3 | 117.8° | 118.6° |
C5 | C4 | N3 | 124.0° | 120.9° |
C5 | C4 | H5 | 118.0° | 121.8° |
C12 | C13 | C14 | 119.5° | 119.6° |
C13 | C12 | H1 | 119.8° | 119.5° |
C12 | C13 | H2 | 120.3° | 120.4° |
C10 | C15 | C14 | 120.7° | 121.3° |
C10 | C15 | H4 | 119.6° | 119.0° |
O7 | C1 | C2 | 117.9° | 125.2° |
C1 | C2 | N3 | 121.4° | 119.7° |
C1 | C2 | N17 | 120.2° | 120.3° |
C4 | N3 | C2 | 119.3° | 122.9° |
N3 | C4 | H5 | 118.0° | 117.4° |
C13 | C14 | C15 | 121.5° | 119.6° |
C13 | C14 | F16 | 119.3° | 120.2° |
C14 | C13 | H2 | 120.2° | 120.0° |
N3 | C2 | N17 | 118.4° | 120.0° |
C2 | N17 | H18 | 109.5° | 120.0° |
C2 | N17 | H19 | 109.5° | 119.9° |
C15 | C14 | F16 | 119.2° | 120.2° |
C14 | C15 | H4 | 119.6° | 119.7° |
H6 | C28 | H7 | 109.5° | 106.9° |
H9 | C9 | H10 | 109.5° | 109.5° |
H9 | C9 | H11 | 109.5° | 109.5° |
H10 | C9 | H11 | 109.4° | 109.4° |
H12 | C25 | H13 | 109.5° | 109.5° |
H12 | C25 | H14 | 109.5° | 109.4° |
H13 | C25 | H14 | 109.4° | 109.5° |
H15 | C29 | H16 | 109.4° | 109.5° |
H15 | C29 | H17 | 109.4° | 109.5° |
H16 | C29 | H17 | 109.5° | 109.5° |
H18 | N17 | H19 | 109.4° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C29 | N26 | C27 | O30 | 0.5° | 179.5° |
C29 | N26 | C27 | C28 | 179.6° | 178.6° |
C29 | N26 | C27 | C11 | 179.5° | 1.6° |
C29 | N26 | C28 | C22 | 46.4° | 39.3° |
C29 | N26 | C28 | H6 | 167.2° | 163.4° |
C29 | N26 | C28 | H7 | 74.4° | 80.2° |
N26 | C29 | H15 | H16 | 120.0° | 120.0° |
N26 | C29 | H15 | H17 | 120.0° | 119.9° |
N26 | C29 | H16 | H17 | 120.0° | 120.0° |
O30 | C27 | N26 | C11 | 179.9° | 177.8° |
O30 | C27 | N26 | C28 | 179.9° | 0.8° |
O30 | C27 | C11 | C12 | 111.1° | 87.2° |
O30 | C27 | C11 | C10 | 68.8° | 91.0° |
C25 | N20 | N21 | C19 | 180.0° | 179.5° |
C25 | N20 | N21 | C22 | 180.0° | 179.5° |
C25 | N20 | C19 | C23 | 0.0° | 1.9° |
C25 | N20 | C19 | C18 | 180.0° | 177.0° |
N20 | C25 | H12 | H13 | 120.0° | 120.0° |
N20 | C25 | H12 | H14 | 120.0° | 120.0° |
N20 | C25 | H13 | H14 | 120.0° | 120.0° |
C27 | N26 | C28 | C22 | 134.0° | 142.0° |
N26 | C27 | C11 | C12 | 68.9° | 90.7° |
N26 | C27 | C11 | C10 | 111.3° | 91.1° |
C27 | N26 | C28 | H6 | 13.1° | 18.0° |
C27 | N26 | C28 | H7 | 105.2° | 98.4° |
C27 | N26 | C29 | H15 | 180.0° | 0.0° |
C27 | N26 | C29 | H16 | 60.0° | 120.0° |
C27 | N26 | C29 | H17 | 60.0° | 120.0° |
N26 | C28 | C22 | N21 | 96.2° | 112.0° |
C28 | N26 | C27 | C11 | 0.1° | 177.0° |
N26 | C28 | C22 | H6 | 120.8° | 124.8° |
N26 | C28 | C22 | H7 | 120.8° | 119.5° |
N26 | C28 | C22 | C18 | 83.9° | 68.4° |
N26 | C28 | H6 | H7 | 117.4° | 116.8° |
C28 | N26 | C29 | H15 | 0.3° | 178.5° |
C28 | N26 | C29 | H16 | 119.7° | 58.5° |
C28 | N26 | C29 | H17 | 120.3° | 61.5° |
N21 | N20 | C19 | C23 | 180.0° | 177.6° |
N21 | N20 | C19 | C18 | 0.0° | 3.5° |
N20 | N21 | C22 | C28 | 180.0° | 177.8° |
N20 | N21 | C22 | C18 | 0.0° | 1.8° |
N21 | N20 | C25 | H12 | 0.0° | 90.0° |
N21 | N20 | C25 | H13 | 120.0° | 150.0° |
N21 | N20 | C25 | H14 | 120.0° | 30.0° |
C22 | N21 | N20 | C19 | 0.0° | 1.0° |
N21 | C22 | C18 | C19 | 0.0° | 3.9° |
N21 | C22 | C28 | C18 | 179.9° | 179.5° |
N21 | C22 | C18 | C5 | 179.7° | 175.6° |
N21 | C22 | C28 | H6 | 143.0° | 123.1° |
N21 | C22 | C28 | H7 | 24.6° | 7.5° |
N20 | C19 | C23 | C18 | 180.0° | 178.7° |
N20 | C19 | C18 | C22 | 0.0° | 4.5° |
N20 | C19 | C23 | N24 | 151.7° | 125.0° |
N20 | C19 | C18 | C5 | 179.7° | 175.0° |
C19 | N20 | C25 | H12 | 180.0° | 89.4° |
C19 | N20 | C25 | H13 | 60.0° | 30.6° |
C19 | N20 | C25 | H14 | 60.0° | 150.6° |
C27 | C11 | C12 | C10 | 179.9° | 178.3° |
C27 | C11 | C10 | C8 | 0.5° | 3.9° |
C27 | C11 | C12 | C13 | 179.9° | 177.1° |
C27 | C11 | C10 | C15 | 180.0° | 177.1° |
C27 | C11 | C12 | H1 | 0.0° | 3.1° |
C23 | C19 | C18 | C22 | 180.0° | 176.6° |
C23 | C19 | C18 | C5 | 0.2° | 3.9° |
C19 | C18 | C22 | C28 | 180.0° | 175.7° |
C19 | C18 | C22 | C5 | 179.7° | 179.5° |
C18 | C19 | C23 | N24 | 28.2° | 53.8° |
C19 | C18 | C5 | C6 | 151.9° | 179.3° |
C19 | C18 | C5 | C4 | 28.8° | 2.7° |
C28 | C22 | C18 | C5 | 0.2° | 4.8° |
C22 | C28 | H6 | H7 | 117.4° | 116.0° |
C22 | C18 | C5 | C6 | 28.4° | 0.1° |
C22 | C18 | C5 | C4 | 150.9° | 176.7° |
C18 | C22 | C28 | H6 | 37.0° | 56.4° |
C18 | C22 | C28 | H7 | 155.3° | 172.0° |
C18 | C5 | C6 | C4 | 179.4° | 176.9° |
C18 | C5 | C6 | C1 | 179.1° | 170.5° |
C18 | C5 | C4 | N3 | 179.3° | 174.3° |
C18 | C5 | C6 | H3 | 0.9° | 13.3° |
C18 | C5 | C4 | H5 | 0.7° | 6.1° |
C12 | C11 | C10 | C8 | 179.6° | 178.0° |
C11 | C12 | C13 | H1 | 180.0° | 179.8° |
C12 | C11 | C10 | C15 | 0.2° | 1.1° |
C11 | C12 | C13 | C14 | 0.1° | 0.3° |
C11 | C12 | C13 | H2 | 179.9° | 179.4° |
C11 | C10 | C8 | C9 | 117.3° | 75.2° |
C11 | C10 | C8 | C15 | 179.5° | 179.1° |
C11 | C10 | C8 | O7 | 123.8° | 50.2° |
C10 | C11 | C12 | C13 | 0.2° | 1.2° |
C11 | C10 | C15 | C14 | 0.1° | 0.0° |
C10 | C11 | C12 | H1 | 179.8° | 178.6° |
C11 | C10 | C15 | H4 | 179.9° | 179.5° |
C11 | C10 | C8 | H8 | 2.7° | 168.8° |
C9 | C8 | C10 | O7 | 118.8° | 125.4° |
C9 | C8 | C10 | H8 | 120.0° | 116.0° |
C9 | C8 | O7 | H8 | 117.7° | 117.5° |
C9 | C8 | C10 | C15 | 63.2° | 103.9° |
C9 | C8 | O7 | C1 | 164.5° | 7.1° |
C8 | C9 | H9 | H10 | 120.0° | 120.0° |
C8 | C9 | H9 | H11 | 120.0° | 120.0° |
C8 | C9 | H10 | H11 | 120.0° | 119.9° |
C10 | C8 | O7 | H8 | 120.5° | 118.3° |
C10 | C8 | O7 | C1 | 73.7° | 131.3° |
C8 | C10 | C15 | C14 | 179.6° | 179.2° |
C8 | C10 | C15 | H4 | 0.4° | 1.4° |
C10 | C8 | C9 | H9 | 180.0° | 60.0° |
C10 | C8 | C9 | H10 | 60.0° | 180.0° |
C10 | C8 | C9 | H11 | 60.0° | 60.0° |
C8 | O7 | C1 | C6 | 0.3° | 93.3° |
O7 | C8 | C10 | C15 | 55.6° | 130.7° |
C8 | O7 | C1 | C2 | 179.3° | 84.5° |
O7 | C8 | C9 | H9 | 58.3° | 66.0° |
O7 | C8 | C9 | H10 | 178.3° | 54.0° |
O7 | C8 | C9 | H11 | 61.8° | 173.9° |
C5 | C6 | C1 | H3 | 180.0° | 176.3° |
C5 | C6 | C1 | O7 | 179.4° | 171.3° |
C5 | C6 | C1 | C2 | 0.2° | 6.6° |
C6 | C5 | C4 | N3 | 0.1° | 2.3° |
C6 | C5 | C4 | H5 | 179.9° | 177.3° |
C1 | C6 | C5 | C4 | 0.3° | 6.4° |
C6 | C1 | O7 | C2 | 179.6° | 177.8° |
C6 | C1 | C2 | N3 | 0.1° | 2.6° |
C6 | C1 | C2 | N17 | 179.7° | 177.1° |
C5 | C4 | N3 | H5 | 180.0° | 179.6° |
C5 | C4 | N3 | C2 | 0.2° | 1.7° |
C4 | C5 | C6 | H3 | 179.8° | 169.8° |
C12 | C13 | C14 | H2 | 180.0° | 179.6° |
C12 | C13 | C14 | C15 | 0.1° | 0.8° |
C12 | C13 | C14 | F16 | 180.0° | 179.3° |
C10 | C15 | C14 | C13 | 0.0° | 1.0° |
C10 | C15 | C14 | H4 | 180.0° | 179.5° |
C10 | C15 | C14 | F16 | 180.0° | 179.1° |
C15 | C10 | C8 | H8 | 176.8° | 12.1° |
O7 | C1 | C2 | N3 | 179.7° | 175.1° |
O7 | C1 | C2 | N17 | 0.1° | 5.2° |
O7 | C1 | C6 | H3 | 0.6° | 12.4° |
C1 | O7 | C8 | H8 | 46.8° | 110.4° |
C1 | C2 | N3 | C4 | 0.3° | 1.5° |
C1 | C2 | N3 | N17 | 179.8° | 179.7° |
C2 | C1 | C6 | H3 | 179.8° | 169.7° |
C1 | C2 | N17 | H18 | 179.8° | 0.0° |
C1 | C2 | N17 | H19 | 60.2° | 180.0° |
C4 | N3 | C2 | N17 | 179.5° | 178.8° |
C13 | C14 | C15 | F16 | 180.0° | 179.9° |
C14 | C13 | C12 | H1 | 179.9° | 179.5° |
C13 | C14 | C15 | H4 | 179.9° | 179.6° |
C2 | N3 | C4 | H5 | 179.8° | 178.7° |
N3 | C2 | N17 | H18 | 0.0° | 179.7° |
N3 | C2 | N17 | H19 | 120.0° | 0.3° |
C2 | N17 | H18 | H19 | 120.0° | 179.9° |
C15 | C14 | C13 | H2 | 179.9° | 179.5° |
F16 | C14 | C13 | H2 | 0.0° | 0.4° |
F16 | C14 | C15 | H4 | 0.0° | 0.3° |
H1 | C12 | C13 | H2 | 0.1° | 0.9° |
H8 | C8 | C9 | H9 | 60.0° | 176.1° |
H8 | C8 | C9 | H10 | 60.0° | 63.9° |
H8 | C8 | C9 | H11 | 179.9° | 56.0° |
H9 | C9 | H10 | H11 | 120.0° | 120.1° |
H12 | C25 | H13 | H14 | 120.0° | 120.0° |
H15 | C29 | H16 | H17 | 120.0° | 120.0° |