ESF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.50Å | 1.57Å | |
| C10 | C12 | sing | 1.51Å | 1.56Å | |
| C13 | C08 | sing | 1.49Å | 1.50Å | |
| C13 | N05 | sing | 1.32Å | 1.44Å | |
| C13 | O01 | doub | 1.21Å | 1.20Å | |
| C15 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.51Å | 1.60Å | |
| C17 | N06 | sing | 1.35Å | 1.48Å | |
| C17 | O03 | doub | 1.21Å | 1.21Å | |
| C20 | N05 | sing | 1.46Å | 1.43Å | |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C16 | doub | 1.37Å | 1.41Å | Aromatic |
| C24 | C14 | sing | 1.53Å | 1.54Å | |
| C26 | C18 | sing | 1.53Å | 1.53Å | |
| C08 | N06 | sing | 1.47Å | 1.56Å | |
| C09 | C11 | doub | 1.37Å | 1.45Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | N05 | sing | 1.46Å | 1.45Å | |
| C14 | N07 | sing | 1.46Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.60Å | |
| C18 | C25 | sing | 1.53Å | 1.54Å | |
| C19 | C23 | sing | 1.51Å | 1.59Å | |
| C19 | O02 | sing | 1.43Å | 1.39Å | |
| C23 | N07 | sing | 1.35Å | 1.42Å | |
| C23 | O04 | doub | 1.21Å | 1.22Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| N06 | H27 | sing | 0.97Å | 1.00Å | |
| N07 | H28 | sing | 0.97Å | 1.00Å | |
| O02 | H29 | sing | 0.97Å | 0.95Å | |
| C08 | C09 | sing | 1.50Å | 1.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C12 | 114.0° | 115.2° |
| C10 | C11 | C09 | 124.5° | 127.3° |
| C10 | C11 | C16 | 120.1° | 114.0° |
| C11 | C10 | H1 | 108.3° | 108.3° |
| C11 | C10 | H2 | 108.3° | 108.3° |
| C10 | C12 | N05 | 106.6° | 111.8° |
| C12 | C10 | H1 | 108.4° | 108.4° |
| C12 | C10 | H2 | 108.3° | 108.4° |
| C10 | C12 | H18 | 110.2° | 109.0° |
| C10 | C12 | H19 | 110.2° | 109.0° |
| C08 | C13 | N05 | 115.5° | 119.5° |
| C08 | C13 | O01 | 124.0° | 120.3° |
| C13 | C08 | N06 | 106.1° | 108.7° |
| C13 | C08 | H15 | 104.9° | 108.6° |
| C13 | C08 | C09 | 96.9° | 113.6° |
| N05 | C13 | O01 | 120.5° | 120.2° |
| C13 | N05 | C20 | 125.1° | 119.8° |
| C13 | N05 | C12 | 117.9° | 120.5° |
| C21 | C15 | C09 | 125.0° | 121.4° |
| C15 | C21 | C22 | 117.4° | 119.2° |
| C21 | C15 | H3 | 117.5° | 119.2° |
| C15 | C21 | H7 | 121.3° | 120.4° |
| C15 | C09 | C11 | 118.9° | 119.5° |
| C09 | C15 | H3 | 117.5° | 119.3° |
| C15 | C09 | C08 | 116.7° | 115.3° |
| C14 | C17 | N06 | 120.5° | 120.0° |
| C14 | C17 | O03 | 117.4° | 120.0° |
| C17 | C14 | C24 | 108.8° | 109.4° |
| C17 | C14 | N07 | 110.9° | 109.5° |
| C17 | C14 | H20 | 108.0° | 109.4° |
| N06 | C17 | O03 | 122.1° | 120.1° |
| C17 | N06 | C08 | 119.7° | 120.0° |
| C17 | N06 | H27 | 120.2° | 120.1° |
| C20 | N05 | C12 | 117.0° | 119.7° |
| N05 | C20 | H4 | 109.5° | 109.4° |
| N05 | C20 | H5 | 109.5° | 109.5° |
| N05 | C20 | H6 | 109.5° | 109.5° |
| C21 | C22 | C16 | 118.5° | 119.5° |
| C22 | C21 | H7 | 121.3° | 120.4° |
| C21 | C22 | H8 | 120.8° | 120.2° |
| C22 | C16 | C11 | 124.8° | 121.7° |
| C16 | C22 | H8 | 120.8° | 120.3° |
| C22 | C16 | H21 | 117.6° | 119.1° |
| C24 | C14 | N07 | 111.3° | 109.4° |
| C14 | C24 | H9 | 109.5° | 109.5° |
| C14 | C24 | H10 | 109.5° | 109.5° |
| C14 | C24 | H11 | 109.5° | 109.5° |
| C24 | C14 | H20 | 108.7° | 109.5° |
| C26 | C18 | C19 | 110.9° | 109.5° |
| C26 | C18 | C25 | 107.8° | 109.5° |
| C18 | C26 | H12 | 109.5° | 109.5° |
| C18 | C26 | H13 | 109.5° | 109.4° |
| C18 | C26 | H14 | 109.5° | 109.4° |
| C26 | C18 | H22 | 107.9° | 109.5° |
| N06 | C08 | H15 | 104.3° | 108.6° |
| C08 | N06 | H27 | 120.1° | 120.0° |
| N06 | C08 | C09 | 138.1° | 108.7° |
| C09 | C11 | C16 | 115.4° | 118.7° |
| C11 | C09 | C08 | 124.4° | 125.2° |
| C11 | C16 | H21 | 117.6° | 119.2° |
| N05 | C12 | H18 | 110.2° | 108.9° |
| N05 | C12 | H19 | 110.2° | 109.0° |
| C14 | N07 | C23 | 123.1° | 120.0° |
| N07 | C14 | H20 | 109.1° | 109.5° |
| C14 | N07 | H28 | 118.5° | 120.1° |
| C19 | C18 | C25 | 115.2° | 109.5° |
| C18 | C19 | C23 | 116.2° | 109.5° |
| C18 | C19 | O02 | 108.6° | 109.5° |
| C19 | C18 | H22 | 107.0° | 109.5° |
| C18 | C19 | H23 | 107.4° | 109.5° |
| C25 | C18 | H22 | 107.8° | 109.5° |
| C18 | C25 | H24 | 109.5° | 109.5° |
| C18 | C25 | H25 | 109.5° | 109.4° |
| C18 | C25 | H26 | 109.5° | 109.5° |
| C23 | C19 | O02 | 106.8° | 109.4° |
| C19 | C23 | N07 | 123.9° | 120.0° |
| C19 | C23 | O04 | 116.7° | 120.0° |
| C23 | C19 | H23 | 107.6° | 109.5° |
| O02 | C19 | H23 | 110.2° | 109.5° |
| C19 | O02 | H29 | 109.5° | 114.0° |
| N07 | C23 | O04 | 119.4° | 120.0° |
| C23 | N07 | H28 | 118.5° | 119.9° |
| H1 | C10 | H2 | 109.5° | 108.1° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H6 | 109.4° | 109.4° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 109.4° |
| H9 | C24 | H11 | 109.4° | 109.4° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H12 | C26 | H14 | 109.5° | 109.5° |
| H13 | C26 | H14 | 109.4° | 109.5° |
| H15 | C08 | C09 | 103.0° | 108.5° |
| H18 | C12 | H19 | 109.5° | 109.0° |
| H24 | C25 | H25 | 109.5° | 109.5° |
| H24 | C25 | H26 | 109.5° | 109.5° |
| H25 | C25 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C12 | H1 | 120.7° | 121.5° |
| C11 | C10 | C12 | H2 | 120.7° | 121.5° |
| C10 | C11 | C09 | C15 | 179.4° | 179.7° |
| C10 | C11 | C16 | C22 | 179.9° | 179.8° |
| C10 | C11 | C09 | C16 | 179.4° | 179.9° |
| C11 | C10 | C12 | N05 | 60.9° | 67.9° |
| C11 | C10 | H1 | H2 | 117.9° | 117.2° |
| C11 | C10 | C12 | H18 | 58.7° | 171.6° |
| C11 | C10 | C12 | H19 | 179.6° | 52.7° |
| C10 | C11 | C16 | H21 | 0.1° | 0.2° |
| C10 | C11 | C09 | C08 | 1.3° | 0.4° |
| C10 | C12 | N05 | C13 | 87.8° | 70.7° |
| C10 | C12 | N05 | C20 | 91.9° | 109.3° |
| C12 | C10 | C11 | C09 | 2.6° | 12.1° |
| C12 | C10 | C11 | C16 | 176.8° | 167.9° |
| C10 | C12 | N05 | H18 | 119.5° | 120.6° |
| C10 | C12 | N05 | H19 | 119.6° | 120.6° |
| C12 | C10 | H1 | H2 | 117.9° | 117.2° |
| C10 | C12 | H18 | H19 | 121.4° | 118.9° |
| C08 | C13 | N05 | O01 | 179.6° | 180.0° |
| C13 | C08 | C09 | C15 | 118.0° | 134.3° |
| C13 | C08 | N06 | C17 | 79.1° | 74.8° |
| C08 | C13 | N05 | C20 | 179.9° | 172.6° |
| C13 | C08 | N06 | H15 | 110.5° | 118.0° |
| C13 | C08 | N06 | C09 | 120.4° | 124.1° |
| C13 | C08 | C09 | C11 | 63.8° | 45.5° |
| C08 | C13 | N05 | C12 | 0.4° | 7.4° |
| C13 | C08 | H15 | C09 | 100.8° | 124.0° |
| C13 | C08 | N06 | H27 | 101.0° | 105.1° |
| C13 | N05 | C20 | C12 | 179.7° | 180.0° |
| N05 | C13 | C08 | N06 | 138.6° | 52.5° |
| C13 | N05 | C20 | H4 | 180.0° | 0.0° |
| C13 | N05 | C20 | H5 | 60.0° | 120.0° |
| C13 | N05 | C20 | H6 | 60.0° | 119.9° |
| N05 | C13 | C08 | H15 | 28.5° | 170.5° |
| C13 | N05 | C12 | H18 | 31.7° | 168.7° |
| C13 | N05 | C12 | H19 | 152.6° | 49.9° |
| N05 | C13 | C08 | C09 | 76.9° | 68.6° |
| O01 | C13 | N05 | C20 | 0.4° | 7.4° |
| O01 | C13 | C08 | N06 | 41.0° | 127.5° |
| O01 | C13 | N05 | C12 | 180.0° | 172.6° |
| O01 | C13 | C08 | H15 | 151.1° | 9.5° |
| O01 | C13 | C08 | C09 | 103.5° | 111.4° |
| C21 | C15 | C09 | H3 | 180.0° | 180.0° |
| C15 | C21 | C22 | H7 | 180.0° | 179.9° |
| C15 | C21 | C22 | C16 | 0.2° | 0.1° |
| C21 | C15 | C09 | C11 | 1.6° | 0.1° |
| C15 | C21 | C22 | H8 | 179.8° | 179.9° |
| C21 | C15 | C09 | C08 | 179.8° | 179.8° |
| C09 | C15 | C21 | C22 | 1.0° | 0.0° |
| C15 | C09 | C08 | N06 | 5.4° | 104.6° |
| C15 | C09 | C11 | C08 | 178.1° | 179.9° |
| C15 | C09 | C11 | C16 | 1.2° | 0.2° |
| C09 | C15 | C21 | H7 | 179.0° | 179.9° |
| C15 | C09 | C08 | H15 | 134.9° | 13.4° |
| C14 | C17 | N06 | O03 | 179.8° | 179.9° |
| C17 | C14 | C24 | N07 | 122.5° | 120.0° |
| C17 | C14 | C24 | H20 | 117.3° | 120.0° |
| C14 | C17 | N06 | C08 | 178.7° | 180.0° |
| C17 | C14 | N07 | H20 | 118.8° | 120.0° |
| C17 | C14 | N07 | C23 | 69.7° | 155.0° |
| C17 | C14 | C24 | H9 | 180.0° | 60.0° |
| C17 | C14 | C24 | H10 | 60.0° | 180.0° |
| C17 | C14 | C24 | H11 | 60.0° | 60.0° |
| C14 | C17 | N06 | H27 | 1.2° | 0.1° |
| C17 | C14 | N07 | H28 | 110.3° | 25.0° |
| N06 | C17 | C14 | C24 | 26.3° | 60.1° |
| C17 | N06 | C08 | H27 | 180.0° | 180.0° |
| N06 | C17 | C14 | N07 | 96.5° | 180.0° |
| C17 | N06 | C08 | H15 | 170.5° | 43.2° |
| N06 | C17 | C14 | H20 | 144.0° | 60.0° |
| C17 | N06 | C08 | C09 | 41.3° | 161.1° |
| O03 | C17 | C14 | C24 | 153.6° | 120.0° |
| O03 | C17 | N06 | C08 | 1.4° | 0.1° |
| O03 | C17 | C14 | N07 | 83.6° | 0.1° |
| O03 | C17 | C14 | H20 | 35.8° | 119.9° |
| O03 | C17 | N06 | H27 | 178.6° | 180.0° |
| N05 | C20 | H4 | H5 | 120.0° | 120.0° |
| N05 | C20 | H4 | H6 | 120.0° | 120.0° |
| N05 | C20 | H5 | H6 | 120.0° | 120.1° |
| C20 | N05 | C12 | H18 | 148.6° | 11.3° |
| C20 | N05 | C12 | H19 | 27.7° | 130.1° |
| C21 | C22 | C16 | H8 | 180.0° | 179.9° |
| C21 | C22 | C16 | C11 | 0.0° | 0.0° |
| C22 | C21 | C15 | H3 | 179.0° | 180.0° |
| C21 | C22 | C16 | H21 | 180.0° | 180.0° |
| C22 | C16 | C11 | C09 | 0.5° | 0.1° |
| C22 | C16 | C11 | H21 | 180.0° | 180.0° |
| C16 | C22 | C21 | H7 | 179.8° | 179.9° |
| C24 | C14 | N07 | H20 | 119.9° | 120.1° |
| C24 | C14 | N07 | C23 | 169.0° | 85.0° |
| C14 | C24 | H9 | H10 | 120.0° | 120.0° |
| C14 | C24 | H9 | H11 | 120.0° | 120.1° |
| C14 | C24 | H10 | H11 | 120.0° | 120.1° |
| C24 | C14 | N07 | H28 | 11.0° | 95.0° |
| C26 | C18 | C19 | C25 | 122.8° | 120.0° |
| C26 | C18 | C19 | H22 | 117.4° | 120.0° |
| C26 | C18 | C25 | H22 | 116.2° | 120.0° |
| C26 | C18 | C19 | C23 | 111.8° | 60.0° |
| C26 | C18 | C19 | O02 | 8.6° | 59.9° |
| C18 | C26 | H12 | H13 | 120.0° | 120.0° |
| C18 | C26 | H12 | H14 | 120.0° | 120.0° |
| C18 | C26 | H13 | H14 | 120.0° | 120.0° |
| C26 | C18 | C19 | H23 | 127.8° | 180.0° |
| C26 | C18 | C25 | H24 | 180.0° | 60.0° |
| C26 | C18 | C25 | H25 | 60.0° | 180.0° |
| C26 | C18 | C25 | H26 | 60.0° | 60.0° |
| N06 | C08 | C09 | C11 | 172.8° | 75.6° |
| N06 | C08 | H15 | C09 | 147.9° | 118.0° |
| C09 | C11 | C10 | H1 | 118.1° | 109.4° |
| C09 | C11 | C10 | H2 | 123.2° | 133.6° |
| C11 | C09 | C15 | H3 | 178.4° | 179.9° |
| C11 | C09 | C08 | H15 | 43.2° | 166.5° |
| C09 | C11 | C16 | H21 | 179.5° | 179.9° |
| C16 | C11 | C10 | H1 | 62.5° | 70.6° |
| C16 | C11 | C10 | H2 | 56.1° | 46.4° |
| C11 | C16 | C22 | H8 | 180.0° | 180.0° |
| C16 | C11 | C09 | C08 | 179.3° | 179.7° |
| N05 | C12 | C10 | H1 | 178.4° | 53.6° |
| N05 | C12 | C10 | H2 | 59.8° | 170.6° |
| C12 | N05 | C20 | H4 | 0.3° | 180.0° |
| C12 | N05 | C20 | H5 | 119.7° | 60.0° |
| C12 | N05 | C20 | H6 | 120.3° | 60.1° |
| N05 | C12 | H18 | H19 | 121.3° | 118.8° |
| C14 | N07 | C23 | C19 | 179.5° | 180.0° |
| C14 | N07 | C23 | H28 | 180.0° | 180.0° |
| C14 | N07 | C23 | O04 | 1.5° | 0.0° |
| N07 | C14 | C24 | H9 | 57.5° | 180.0° |
| N07 | C14 | C24 | H10 | 62.5° | 60.0° |
| N07 | C14 | C24 | H11 | 177.5° | 60.0° |
| C19 | C18 | C25 | H22 | 119.4° | 120.0° |
| C18 | C19 | C23 | O02 | 121.4° | 120.0° |
| C18 | C19 | C23 | H23 | 120.3° | 120.0° |
| C18 | C19 | O02 | H23 | 117.4° | 120.1° |
| C18 | C19 | C23 | N07 | 105.4° | 65.0° |
| C18 | C19 | C23 | O04 | 75.5° | 115.0° |
| C19 | C18 | C26 | H12 | 180.0° | 60.0° |
| C19 | C18 | C26 | H13 | 60.0° | 60.0° |
| C19 | C18 | C26 | H14 | 60.0° | 180.0° |
| C19 | C18 | C25 | H24 | 55.6° | 180.0° |
| C19 | C18 | C25 | H25 | 175.6° | 60.0° |
| C19 | C18 | C25 | H26 | 64.4° | 59.9° |
| C18 | C19 | O02 | H29 | 107.0° | 60.0° |
| C25 | C18 | C19 | C23 | 11.0° | 180.0° |
| C25 | C18 | C19 | O02 | 131.3° | 60.0° |
| C25 | C18 | C26 | H12 | 53.0° | 60.0° |
| C25 | C18 | C26 | H13 | 173.1° | 180.0° |
| C25 | C18 | C26 | H14 | 67.0° | 60.0° |
| C25 | C18 | C19 | H23 | 109.4° | 60.0° |
| C18 | C25 | H24 | H25 | 120.0° | 120.0° |
| C18 | C25 | H24 | H26 | 120.0° | 120.0° |
| C18 | C25 | H25 | H26 | 120.0° | 119.9° |
| C23 | C19 | O02 | H23 | 116.5° | 120.0° |
| C19 | C23 | N07 | O04 | 179.1° | 180.0° |
| C23 | C19 | C18 | H22 | 130.8° | 60.0° |
| C19 | C23 | N07 | H28 | 0.5° | 0.0° |
| C23 | C19 | O02 | H29 | 19.0° | 60.0° |
| O02 | C19 | C23 | N07 | 133.2° | 175.0° |
| O02 | C19 | C23 | O04 | 45.8° | 5.0° |
| O02 | C19 | C18 | H22 | 108.8° | 180.0° |
| C23 | N07 | C14 | H20 | 49.1° | 35.0° |
| N07 | C23 | C19 | H23 | 14.9° | 55.0° |
| O04 | C23 | C19 | H23 | 164.1° | 125.0° |
| O04 | C23 | N07 | H28 | 178.5° | 180.0° |
| H1 | C10 | C12 | H18 | 62.0° | 66.9° |
| H1 | C10 | C12 | H19 | 58.9° | 174.2° |
| H2 | C10 | C12 | H18 | 179.3° | 50.1° |
| H2 | C10 | C12 | H19 | 59.8° | 68.8° |
| H3 | C15 | C21 | H7 | 1.0° | 0.1° |
| H3 | C15 | C09 | C08 | 0.1° | 0.3° |
| H4 | C20 | H5 | H6 | 120.0° | 119.9° |
| H7 | C21 | C22 | H8 | 0.2° | 0.2° |
| H8 | C22 | C16 | H21 | 0.0° | 0.1° |
| H9 | C24 | H10 | H11 | 119.9° | 119.9° |
| H9 | C24 | C14 | H20 | 62.7° | 60.0° |
| H10 | C24 | C14 | H20 | 177.3° | 60.0° |
| H11 | C24 | C14 | H20 | 57.3° | 179.9° |
| H12 | C26 | H13 | H14 | 120.0° | 120.0° |
| H12 | C26 | C18 | H22 | 63.1° | 180.0° |
| H13 | C26 | C18 | H22 | 56.9° | 60.0° |
| H14 | C26 | C18 | H22 | 176.8° | 60.0° |
| H15 | C08 | N06 | H27 | 9.5° | 136.9° |
| H20 | C14 | N07 | H28 | 131.0° | 144.9° |
| H22 | C18 | C19 | H23 | 10.4° | 60.0° |
| H22 | C18 | C25 | H24 | 63.8° | 60.0° |
| H22 | C18 | C25 | H25 | 56.2° | 60.1° |
| H22 | C18 | C25 | H26 | 176.2° | 180.0° |
| H23 | C19 | O02 | H29 | 135.5° | 180.0° |
| H24 | C25 | H25 | H26 | 120.0° | 120.0° |
| H27 | N06 | C08 | C09 | 138.6° | 19.0° |
