EKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C13 | sing | 1.53Å | 1.57Å | |
| C28 | N14 | sing | 1.47Å | 1.50Å | |
| O17 | C15 | doub | 1.21Å | 1.23Å | |
| N14 | C15 | sing | 1.35Å | 1.37Å | |
| N14 | C5 | sing | 1.40Å | 1.44Å | |
| C15 | C13 | sing | 1.51Å | 1.54Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C16 | sing | 1.53Å | 1.56Å | |
| C13 | N7 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.36Å | |
| C4 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| N7 | C8 | sing | 1.47Å | 1.49Å | |
| C2 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N25 | sing | 1.39Å | 1.35Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| N25 | C23 | sing | 1.40Å | 1.36Å | |
| C23 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C21 | F26 | sing | 1.35Å | 1.33Å | |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | F27 | sing | 1.35Å | 1.32Å | |
| C20 | O24 | sing | 1.36Å | 1.40Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | 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 | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C13 | C15 | 103.8° | 109.2° |
| C29 | C13 | C16 | 110.1° | 109.3° |
| C29 | C13 | N7 | 107.5° | 109.4° |
| C13 | C29 | H15 | 109.5° | 109.5° |
| C13 | C29 | H16 | 109.5° | 109.5° |
| C13 | C29 | H17 | 109.5° | 109.5° |
| C28 | N14 | C15 | 120.6° | 120.9° |
| C28 | N14 | C5 | 119.4° | 120.9° |
| N14 | C28 | H12 | 109.5° | 109.4° |
| N14 | C28 | H13 | 109.5° | 109.5° |
| N14 | C28 | H14 | 109.5° | 109.4° |
| O17 | C15 | N14 | 123.0° | 120.3° |
| O17 | C15 | C13 | 116.9° | 120.3° |
| C15 | N14 | C5 | 119.3° | 118.3° |
| N14 | C15 | C13 | 120.1° | 119.3° |
| N14 | C5 | C6 | 123.0° | 121.3° |
| N14 | C5 | C4 | 119.6° | 119.7° |
| C15 | C13 | C16 | 108.8° | 109.3° |
| C15 | C13 | N7 | 113.3° | 110.2° |
| C5 | C6 | N1 | 120.7° | 118.8° |
| C6 | C5 | C4 | 116.7° | 119.0° |
| C5 | C6 | H18 | 119.7° | 120.6° |
| C6 | N1 | C2 | 121.6° | 121.0° |
| N1 | C6 | H18 | 119.6° | 120.6° |
| C5 | C4 | N7 | 122.0° | 120.2° |
| C5 | C4 | N3 | 119.1° | 118.8° |
| C16 | C13 | N7 | 112.9° | 109.3° |
| C13 | C16 | H7 | 109.5° | 109.5° |
| C13 | C16 | H8 | 109.5° | 109.5° |
| C13 | C16 | H9 | 109.4° | 109.5° |
| C13 | N7 | C4 | 120.2° | 112.1° |
| C13 | N7 | C8 | 121.9° | 111.0° |
| N1 | C2 | N3 | 119.0° | 122.0° |
| N1 | C2 | N25 | 117.9° | 119.0° |
| N7 | C4 | N3 | 118.3° | 120.9° |
| C4 | N7 | C8 | 117.7° | 111.0° |
| C4 | N3 | C2 | 122.2° | 120.4° |
| N7 | C8 | C9 | 111.5° | 109.5° |
| N7 | C8 | H19 | 108.9° | 109.4° |
| N7 | C8 | H20 | 109.0° | 109.4° |
| N3 | C2 | N25 | 122.4° | 118.9° |
| C2 | N25 | C23 | 129.6° | 119.9° |
| C2 | N25 | H25 | 115.2° | 120.0° |
| C8 | C9 | C10 | 109.2° | 109.4° |
| C9 | C8 | H19 | 108.9° | 109.5° |
| C9 | C8 | H20 | 109.0° | 109.5° |
| C8 | C9 | H21 | 109.6° | 109.4° |
| C8 | C9 | H22 | 109.5° | 109.5° |
| N25 | C23 | C22 | 115.7° | 120.0° |
| N25 | C23 | C18 | 124.1° | 120.0° |
| C23 | N25 | H25 | 115.2° | 120.0° |
| C22 | C23 | C18 | 119.3° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H11 | 120.0° | 120.0° |
| C23 | C18 | C19 | 119.9° | 120.0° |
| C23 | C18 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | 110.4° | 109.4° |
| C9 | C10 | C12 | 110.0° | 109.5° |
| C10 | C9 | H21 | 109.5° | 109.5° |
| C10 | C9 | H22 | 109.5° | 109.5° |
| C9 | C10 | H23 | 108.7° | 109.5° |
| C22 | C21 | F26 | 119.1° | 120.0° |
| C22 | C21 | C20 | 120.5° | 120.0° |
| C21 | C22 | H11 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | F27 | 120.3° | 120.0° |
| C19 | C18 | H10 | 120.1° | 120.0° |
| C11 | C10 | C12 | 110.5° | 109.5° |
| C10 | C11 | H1 | 109.5° | 109.5° |
| C10 | C11 | H2 | 109.4° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C11 | C10 | H23 | 108.5° | 109.5° |
| C10 | C12 | H4 | 109.5° | 109.5° |
| C10 | C12 | H5 | 109.5° | 109.5° |
| C10 | C12 | H6 | 109.5° | 109.4° |
| C12 | C10 | H23 | 108.6° | 109.5° |
| F26 | C21 | C20 | 120.3° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C21 | C20 | O24 | 121.1° | 120.0° |
| C20 | C19 | F27 | 119.6° | 120.0° |
| C19 | C20 | O24 | 118.9° | 120.0° |
| C20 | O24 | H24 | 109.5° | 114.0° |
| H1 | C11 | H2 | 109.5° | 109.4° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.4° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.4° |
| H7 | C16 | H9 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H12 | C28 | H13 | 109.5° | 109.5° |
| H12 | C28 | H14 | 109.5° | 109.5° |
| H13 | C28 | H14 | 109.4° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.4° |
| H15 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.4° | 109.5° |
| H19 | C8 | H20 | 109.5° | 109.5° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C13 | C15 | O17 | 87.4° | 24.8° |
| C29 | C13 | C15 | N14 | 92.6° | 155.2° |
| C29 | C13 | C15 | C16 | 117.3° | 119.6° |
| C29 | C13 | C15 | N7 | 116.3° | 120.2° |
| C29 | C13 | C16 | N7 | 120.2° | 119.7° |
| C29 | C13 | N7 | C4 | 92.6° | 170.6° |
| C29 | C13 | N7 | C8 | 81.5° | 45.9° |
| C29 | C13 | C16 | H7 | 180.0° | 59.7° |
| C29 | C13 | C16 | H8 | 60.0° | 60.3° |
| C29 | C13 | C16 | H9 | 60.0° | 179.7° |
| C13 | C29 | H15 | H16 | 120.0° | 120.0° |
| C13 | C29 | H15 | H17 | 120.0° | 120.0° |
| C13 | C29 | H16 | H17 | 120.0° | 120.0° |
| C28 | N14 | C15 | O17 | 1.3° | 1.3° |
| C28 | N14 | C15 | C5 | 170.8° | 180.0° |
| C28 | N14 | C15 | C13 | 178.8° | 178.7° |
| C28 | N14 | C5 | C6 | 10.8° | 18.3° |
| C28 | N14 | C5 | C4 | 159.7° | 162.4° |
| N14 | C28 | H12 | H13 | 120.0° | 120.0° |
| N14 | C28 | H12 | H14 | 120.0° | 120.0° |
| N14 | C28 | H13 | H14 | 120.0° | 120.0° |
| O17 | C15 | N14 | C13 | 180.0° | 180.0° |
| O17 | C15 | N14 | C5 | 172.0° | 178.7° |
| O17 | C15 | C13 | C16 | 29.9° | 94.8° |
| O17 | C15 | C13 | N7 | 156.3° | 145.0° |
| C15 | N14 | C5 | C6 | 178.4° | 161.7° |
| C15 | N14 | C5 | C4 | 11.2° | 17.6° |
| N14 | C15 | C13 | C16 | 150.2° | 85.2° |
| N14 | C15 | C13 | N7 | 23.8° | 35.0° |
| C15 | N14 | C28 | H12 | 180.0° | 90.0° |
| C15 | N14 | C28 | H13 | 60.0° | 150.0° |
| C15 | N14 | C28 | H14 | 60.0° | 30.0° |
| C5 | N14 | C15 | C13 | 8.0° | 1.3° |
| N14 | C5 | C6 | C4 | 170.7° | 179.3° |
| N14 | C5 | C6 | N1 | 174.2° | 180.0° |
| N14 | C5 | C4 | N7 | 13.8° | 0.4° |
| N14 | C5 | C4 | N3 | 174.9° | 179.6° |
| C5 | N14 | C28 | H12 | 9.2° | 90.0° |
| C5 | N14 | C28 | H13 | 110.8° | 30.0° |
| C5 | N14 | C28 | H14 | 129.3° | 150.0° |
| N14 | C5 | C6 | H18 | 5.8° | 0.9° |
| C15 | C13 | C16 | N7 | 126.6° | 120.8° |
| C15 | C13 | N7 | C4 | 21.5° | 50.6° |
| C15 | C13 | N7 | C8 | 164.4° | 74.2° |
| C15 | C13 | C16 | H7 | 66.8° | 179.2° |
| C15 | C13 | C16 | H8 | 173.1° | 59.2° |
| C15 | C13 | C16 | H9 | 53.2° | 60.8° |
| C15 | C13 | C29 | H15 | 180.0° | 173.4° |
| C15 | C13 | C29 | H16 | 60.0° | 53.4° |
| C15 | C13 | C29 | H17 | 60.0° | 66.6° |
| C5 | C6 | N1 | H18 | 180.0° | 179.1° |
| C5 | C6 | N1 | C2 | 6.5° | 0.6° |
| C6 | C5 | C4 | N7 | 175.2° | 179.7° |
| C6 | C5 | C4 | N3 | 3.9° | 0.3° |
| N1 | C6 | C5 | C4 | 3.5° | 0.7° |
| C6 | N1 | C2 | N3 | 9.6° | 0.2° |
| C6 | N1 | C2 | N25 | 180.0° | 179.6° |
| C5 | C4 | N7 | C13 | 3.9° | 35.5° |
| C5 | C4 | N7 | N3 | 171.3° | 180.0° |
| C5 | C4 | N7 | C8 | 178.2° | 89.3° |
| C5 | C4 | N3 | C2 | 7.4° | 0.1° |
| C4 | C5 | C6 | H18 | 176.5° | 179.9° |
| C16 | C13 | N7 | C4 | 145.7° | 69.7° |
| C16 | C13 | N7 | C8 | 40.2° | 165.6° |
| C13 | C16 | H7 | H8 | 120.0° | 120.0° |
| C13 | C16 | H7 | H9 | 120.0° | 120.0° |
| C13 | C16 | H8 | H9 | 120.0° | 120.1° |
| C16 | C13 | C29 | H15 | 63.7° | 67.1° |
| C16 | C13 | C29 | H16 | 176.3° | 173.0° |
| C16 | C13 | C29 | H17 | 56.3° | 53.0° |
| C13 | N7 | C4 | C8 | 174.3° | 124.8° |
| C13 | N7 | C4 | N3 | 167.4° | 144.5° |
| C13 | N7 | C8 | C9 | 100.2° | 168.0° |
| N7 | C13 | C16 | H7 | 59.8° | 60.1° |
| N7 | C13 | C16 | H8 | 60.2° | 180.0° |
| N7 | C13 | C16 | H9 | 179.8° | 59.9° |
| N7 | C13 | C29 | H15 | 59.7° | 52.6° |
| N7 | C13 | C29 | H16 | 60.3° | 67.3° |
| N7 | C13 | C29 | H17 | 179.7° | 172.7° |
| C13 | N7 | C8 | H19 | 139.5° | 72.0° |
| C13 | N7 | C8 | H20 | 20.1° | 48.0° |
| N1 | C2 | N3 | C4 | 10.1° | 0.2° |
| N1 | C2 | N3 | N25 | 169.9° | 179.8° |
| N1 | C2 | N25 | C23 | 164.7° | 5.0° |
| C2 | N1 | C6 | H18 | 173.5° | 179.8° |
| N1 | C2 | N25 | H25 | 15.3° | 175.0° |
| N7 | C4 | N3 | C2 | 179.0° | 179.9° |
| C4 | N7 | C8 | C9 | 85.6° | 66.6° |
| C4 | N7 | C8 | H19 | 34.7° | 53.4° |
| C4 | N7 | C8 | H20 | 154.1° | 173.4° |
| N3 | C4 | N7 | C8 | 6.9° | 90.7° |
| C4 | N3 | C2 | N25 | 179.9° | 180.0° |
| N7 | C8 | C9 | H19 | 120.3° | 120.0° |
| N7 | C8 | C9 | H20 | 120.3° | 120.0° |
| N7 | C8 | C9 | C10 | 177.8° | 180.0° |
| N7 | C8 | H19 | H20 | 119.1° | 119.9° |
| N7 | C8 | C9 | H21 | 57.9° | 60.0° |
| N7 | C8 | C9 | H22 | 62.2° | 60.0° |
| N3 | C2 | N25 | C23 | 25.3° | 174.8° |
| N3 | C2 | N25 | H25 | 154.7° | 5.2° |
| C2 | N25 | C23 | H25 | 180.0° | 180.0° |
| C2 | N25 | C23 | C22 | 179.9° | 146.6° |
| C2 | N25 | C23 | C18 | 11.0° | 33.9° |
| C8 | C9 | C10 | H21 | 120.0° | 120.0° |
| C8 | C9 | C10 | H22 | 119.9° | 120.0° |
| C8 | C9 | C10 | C11 | 64.5° | 175.0° |
| C8 | C9 | C10 | C12 | 173.2° | 65.0° |
| C9 | C8 | H19 | H20 | 119.0° | 120.1° |
| C8 | C9 | H21 | H22 | 120.1° | 120.0° |
| C8 | C9 | C10 | H23 | 54.4° | 55.0° |
| N25 | C23 | C22 | C18 | 169.5° | 179.5° |
| N25 | C23 | C22 | C21 | 172.9° | 180.0° |
| N25 | C23 | C18 | C19 | 175.1° | 180.0° |
| N25 | C23 | C18 | H10 | 4.9° | 0.3° |
| N25 | C23 | C22 | H11 | 7.1° | 0.2° |
| C23 | C22 | C21 | H11 | 180.0° | 179.8° |
| C22 | C23 | C18 | C19 | 6.6° | 0.6° |
| C23 | C22 | C21 | F26 | 178.1° | 179.8° |
| C23 | C22 | C21 | C20 | 1.5° | 0.3° |
| C22 | C23 | C18 | H10 | 173.4° | 179.7° |
| C22 | C23 | N25 | H25 | 0.1° | 33.3° |
| C18 | C23 | C22 | C21 | 3.4° | 0.6° |
| C23 | C18 | C19 | H10 | 180.0° | 179.7° |
| C23 | C18 | C19 | C20 | 5.0° | 0.3° |
| C23 | C18 | C19 | F27 | 175.9° | 179.8° |
| C18 | C23 | C22 | H11 | 176.6° | 179.7° |
| C18 | C23 | N25 | H25 | 169.0° | 146.1° |
| C9 | C10 | C11 | C12 | 122.0° | 120.0° |
| C9 | C10 | C11 | H23 | 119.0° | 120.0° |
| C9 | C10 | C12 | H23 | 118.9° | 120.0° |
| C9 | C10 | C11 | H1 | 180.0° | 60.0° |
| C9 | C10 | C11 | H2 | 60.0° | 180.0° |
| C9 | C10 | C11 | H3 | 60.0° | 60.0° |
| C9 | C10 | C12 | H4 | 180.0° | 180.0° |
| C9 | C10 | C12 | H5 | 60.0° | 60.0° |
| C9 | C10 | C12 | H6 | 60.0° | 60.0° |
| C10 | C9 | C8 | H19 | 61.9° | 60.0° |
| C10 | C9 | C8 | H20 | 57.5° | 60.0° |
| C10 | C9 | H21 | H22 | 120.1° | 120.1° |
| C22 | C21 | F26 | C20 | 176.6° | 179.9° |
| C22 | C21 | C20 | C19 | 3.2° | 0.0° |
| C22 | C21 | C20 | O24 | 177.6° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | F27 | 179.1° | 179.9° |
| C18 | C19 | C20 | O24 | 179.1° | 179.9° |
| C11 | C10 | C12 | H23 | 119.0° | 120.0° |
| C10 | C11 | H1 | H2 | 120.0° | 120.0° |
| C10 | C11 | H1 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C11 | C10 | C12 | H4 | 57.8° | 60.0° |
| C11 | C10 | C12 | H5 | 62.2° | 60.0° |
| C11 | C10 | C12 | H6 | 177.8° | 180.0° |
| C11 | C10 | C9 | H21 | 55.4° | 55.0° |
| C11 | C10 | C9 | H22 | 175.5° | 65.0° |
| C12 | C10 | C11 | H1 | 58.1° | 59.9° |
| C12 | C10 | C11 | H2 | 178.0° | 60.0° |
| C12 | C10 | C11 | H3 | 61.9° | 179.9° |
| C10 | C12 | H4 | H5 | 120.0° | 120.0° |
| C10 | C12 | H4 | H6 | 120.0° | 120.0° |
| C10 | C12 | H5 | H6 | 120.0° | 120.0° |
| C12 | C10 | C9 | H21 | 66.8° | 175.0° |
| C12 | C10 | C9 | H22 | 53.3° | 55.0° |
| F26 | C21 | C20 | C19 | 179.7° | 180.0° |
| F26 | C21 | C20 | O24 | 1.1° | 0.0° |
| F26 | C21 | C22 | H11 | 1.9° | 0.0° |
| C21 | C20 | C19 | O24 | 179.2° | 180.0° |
| C21 | C20 | C19 | F27 | 179.2° | 180.0° |
| C20 | C21 | C22 | H11 | 178.5° | 179.9° |
| C21 | C20 | O24 | H24 | 180.0° | 90.0° |
| C20 | C19 | C18 | H10 | 175.1° | 180.0° |
| C19 | C20 | O24 | H24 | 0.8° | 90.0° |
| F27 | C19 | C20 | O24 | 0.0° | 0.0° |
| F27 | C19 | C18 | H10 | 4.1° | 0.1° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H1 | C11 | C10 | H23 | 61.0° | 180.0° |
| H2 | C11 | C10 | H23 | 59.0° | 60.0° |
| H3 | C11 | C10 | H23 | 179.0° | 60.0° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
| H4 | C12 | C10 | H23 | 61.2° | 60.0° |
| H5 | C12 | C10 | H23 | 178.8° | 180.0° |
| H6 | C12 | C10 | H23 | 58.9° | 60.0° |
| H7 | C16 | H8 | H9 | 120.0° | 119.9° |
| H12 | C28 | H13 | H14 | 120.0° | 120.1° |
| H15 | C29 | H16 | H17 | 120.0° | 120.0° |
| H19 | C8 | C9 | H21 | 178.2° | 180.0° |
| H19 | C8 | C9 | H22 | 58.1° | 60.0° |
| H20 | C8 | C9 | H21 | 62.4° | 60.0° |
| H20 | C8 | C9 | H22 | 177.4° | 179.9° |
| H21 | C9 | C10 | H23 | 174.4° | 64.9° |
| H22 | C9 | C10 | H23 | 65.6° | 175.0° |
