EKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.55Å | 1.55Å | |
| C20 | O19 | sing | 1.44Å | 1.46Å | |
| C21 | C18 | sing | 1.52Å | 1.52Å | |
| O19 | C17 | sing | 1.36Å | 1.38Å | |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | N11 | sing | 1.46Å | 1.46Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N6 | C1 | sing | 1.33Å | 1.44Å | Aromatic |
| N6 | C5 | doub | 1.31Å | 1.29Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.35Å | Aromatic |
| C30 | N28 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| N11 | C5 | sing | 1.37Å | 1.32Å | |
| C5 | N4 | sing | 1.36Å | 1.33Å | Aromatic |
| C29 | N28 | sing | 1.47Å | 1.50Å | |
| C2 | C10 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | sing | 1.46Å | 1.49Å | Aromatic |
| N28 | C27 | sing | 1.47Å | 1.49Å | |
| C22 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C3 | sing | 1.38Å | 1.30Å | Aromatic |
| N4 | C9 | sing | 1.36Å | 1.30Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | N7 | doub | 1.31Å | 1.28Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.54Å | |
| C9 | N8 | doub | 1.31Å | 1.27Å | Aromatic |
| N7 | N8 | sing | 1.29Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | 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 | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| N11 | H23 | sing | 0.97Å | 1.00Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | O19 | 110.0° | 102.9° |
| C20 | C21 | C18 | 101.5° | 102.0° |
| C21 | C20 | H7 | 109.3° | 110.7° |
| C20 | C21 | H8 | 111.4° | 111.0° |
| C21 | C20 | H24 | 109.3° | 110.8° |
| C20 | C21 | H25 | 111.4° | 110.9° |
| C20 | O19 | C17 | 105.3° | 109.3° |
| O19 | C20 | H7 | 109.3° | 110.6° |
| O19 | C20 | H24 | 109.4° | 110.9° |
| C21 | C18 | C17 | 107.4° | 107.0° |
| C21 | C18 | C13 | 131.9° | 132.2° |
| C18 | C21 | H8 | 111.4° | 111.1° |
| C18 | C21 | H25 | 111.4° | 110.8° |
| O19 | C17 | C18 | 115.7° | 111.2° |
| O19 | C17 | C16 | 122.3° | 129.9° |
| C17 | C18 | C13 | 120.7° | 120.8° |
| C18 | C17 | C16 | 122.0° | 118.8° |
| C18 | C13 | C12 | 121.6° | 120.0° |
| C18 | C13 | C14 | 117.6° | 119.9° |
| C17 | C16 | C15 | 117.6° | 120.3° |
| C17 | C16 | H6 | 121.2° | 119.8° |
| C13 | C12 | N11 | 111.7° | 109.5° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C13 | C12 | H2 | 108.9° | 109.4° |
| C13 | C12 | H3 | 108.9° | 109.5° |
| C12 | N11 | C5 | 121.1° | 120.0° |
| N11 | C12 | H2 | 108.9° | 109.5° |
| N11 | C12 | H3 | 108.9° | 109.5° |
| C12 | N11 | H23 | 106.5° | 120.1° |
| C13 | C14 | C15 | 121.8° | 119.8° |
| C13 | C14 | H4 | 119.1° | 120.1° |
| C16 | C15 | C14 | 120.3° | 120.3° |
| C16 | C15 | H5 | 119.8° | 119.8° |
| C15 | C16 | H6 | 121.2° | 119.9° |
| C1 | N6 | C5 | 123.4° | 122.8° |
| N6 | C1 | C2 | 117.8° | 120.1° |
| N6 | C1 | H1 | 121.1° | 120.0° |
| N6 | C5 | N11 | 120.0° | 119.1° |
| N6 | C5 | N4 | 118.8° | 121.8° |
| C1 | C2 | C10 | 120.7° | 121.2° |
| C1 | C2 | C3 | 116.1° | 117.6° |
| C2 | C1 | H1 | 121.1° | 119.9° |
| C30 | N28 | C29 | 115.4° | 111.0° |
| C30 | N28 | C27 | 116.6° | 111.0° |
| N28 | C30 | H18 | 109.5° | 109.5° |
| N28 | C30 | H19 | 109.5° | 109.4° |
| N28 | C30 | H20 | 109.4° | 109.4° |
| C15 | C14 | H4 | 119.1° | 120.1° |
| C14 | C15 | H5 | 119.9° | 119.8° |
| N11 | C5 | N4 | 121.1° | 119.1° |
| C5 | N11 | H23 | 106.5° | 120.0° |
| C5 | N4 | C3 | 124.0° | 119.6° |
| C5 | N4 | C9 | 132.6° | 134.7° |
| C29 | N28 | C27 | 116.9° | 111.0° |
| N28 | C29 | H15 | 109.5° | 109.5° |
| N28 | C29 | H16 | 109.4° | 109.5° |
| N28 | C29 | H17 | 109.5° | 109.4° |
| C10 | C2 | C3 | 123.2° | 121.2° |
| C2 | C10 | C22 | 119.6° | 120.1° |
| C2 | C10 | C26 | 120.1° | 120.1° |
| C2 | C3 | N4 | 119.6° | 118.0° |
| C2 | C3 | N7 | 126.0° | 134.9° |
| N28 | C27 | C24 | 114.1° | 109.5° |
| N28 | C27 | H13 | 108.3° | 109.5° |
| N28 | C27 | H14 | 108.3° | 109.4° |
| C10 | C22 | C23 | 120.5° | 119.8° |
| C22 | C10 | C26 | 120.3° | 119.7° |
| C10 | C22 | H9 | 119.8° | 120.1° |
| C22 | C23 | C24 | 119.4° | 120.2° |
| C23 | C22 | H9 | 119.8° | 120.1° |
| C22 | C23 | H10 | 120.3° | 119.9° |
| C10 | C26 | C25 | 119.2° | 119.8° |
| C10 | C26 | H12 | 120.4° | 120.1° |
| C3 | N4 | C9 | 103.4° | 105.6° |
| N4 | C3 | N7 | 114.4° | 107.1° |
| N4 | C9 | N8 | 114.0° | 107.4° |
| N4 | C9 | H21 | 123.0° | 126.3° |
| C23 | C24 | C25 | 119.8° | 120.2° |
| C23 | C24 | C27 | 120.0° | 119.9° |
| C24 | C23 | H10 | 120.3° | 119.9° |
| C26 | C25 | C24 | 120.9° | 120.2° |
| C26 | C25 | H11 | 119.6° | 119.9° |
| C25 | C26 | H12 | 120.4° | 120.1° |
| C3 | N7 | N8 | 103.7° | 109.6° |
| C25 | C24 | C27 | 120.2° | 119.8° |
| C24 | C25 | H11 | 119.6° | 120.0° |
| C24 | C27 | H13 | 108.3° | 109.5° |
| C24 | C27 | H14 | 108.3° | 109.4° |
| C9 | N8 | N7 | 104.4° | 110.3° |
| N8 | C9 | H21 | 123.0° | 126.3° |
| H2 | C12 | H3 | 109.5° | 109.4° |
| H7 | C20 | H24 | 109.5° | 110.8° |
| H8 | C21 | H25 | 109.5° | 110.9° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H15 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.5° |
| H18 | C30 | H20 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | O19 | H7 | 120.1° | 118.2° |
| C21 | C20 | O19 | H24 | 120.1° | 118.5° |
| C20 | C21 | C18 | H8 | 118.7° | 118.3° |
| C20 | C21 | C18 | H25 | 118.7° | 118.1° |
| C21 | C20 | O19 | C17 | 3.1° | 27.6° |
| C20 | C21 | C18 | C17 | 1.9° | 15.1° |
| C20 | C21 | C18 | C13 | 177.7° | 165.0° |
| C21 | C20 | H7 | H24 | 119.7° | 123.3° |
| C20 | C21 | H8 | H25 | 123.7° | 123.7° |
| O19 | C20 | C21 | C18 | 3.0° | 25.0° |
| C20 | O19 | C17 | C18 | 1.8° | 19.0° |
| C20 | O19 | C17 | C16 | 178.4° | 161.3° |
| O19 | C20 | H7 | H24 | 119.8° | 123.4° |
| O19 | C20 | C21 | H8 | 115.6° | 143.4° |
| O19 | C20 | C21 | H25 | 121.8° | 93.0° |
| C21 | C18 | C17 | O19 | 0.1° | 1.3° |
| C21 | C18 | C17 | C13 | 179.7° | 179.9° |
| C21 | C18 | C17 | C16 | 179.6° | 179.0° |
| C21 | C18 | C13 | C12 | 3.5° | 0.5° |
| C21 | C18 | C13 | C14 | 179.5° | 179.2° |
| C18 | C21 | C20 | H7 | 117.0° | 93.1° |
| C18 | C21 | H8 | H25 | 123.7° | 123.6° |
| C18 | C21 | C20 | H24 | 123.2° | 143.6° |
| O19 | C17 | C18 | C16 | 179.7° | 179.7° |
| O19 | C17 | C18 | C13 | 179.5° | 178.7° |
| O19 | C17 | C16 | C15 | 179.4° | 179.0° |
| O19 | C17 | C16 | H6 | 0.6° | 0.9° |
| C17 | O19 | C20 | H7 | 117.0° | 90.7° |
| C17 | O19 | C20 | H24 | 123.1° | 146.0° |
| C17 | C18 | C13 | C12 | 176.1° | 179.4° |
| C17 | C18 | C13 | C14 | 0.9° | 0.9° |
| C18 | C17 | C16 | C15 | 0.9° | 0.7° |
| C18 | C17 | C16 | H6 | 179.1° | 179.4° |
| C17 | C18 | C21 | H8 | 116.8° | 133.4° |
| C17 | C18 | C21 | H25 | 120.6° | 103.0° |
| C13 | C18 | C17 | C16 | 0.7° | 1.1° |
| C18 | C13 | C12 | C14 | 176.8° | 179.7° |
| C18 | C13 | C12 | N11 | 116.4° | 79.7° |
| C18 | C13 | C14 | C15 | 1.2° | 0.3° |
| C18 | C13 | C12 | H2 | 4.0° | 160.3° |
| C18 | C13 | C12 | H3 | 123.3° | 40.3° |
| C18 | C13 | C14 | H4 | 178.8° | 179.8° |
| C13 | C18 | C21 | H8 | 63.6° | 46.7° |
| C13 | C18 | C21 | H25 | 59.0° | 76.9° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 1.2° | 0.1° |
| C17 | C16 | C15 | H5 | 178.8° | 180.0° |
| C13 | C12 | N11 | H2 | 120.3° | 119.9° |
| C13 | C12 | N11 | H3 | 120.3° | 120.1° |
| C12 | C13 | C14 | C15 | 175.7° | 180.0° |
| C13 | C12 | N11 | C5 | 79.2° | 179.9° |
| C13 | C12 | H2 | H3 | 119.0° | 120.0° |
| C12 | C13 | C14 | H4 | 4.3° | 0.1° |
| C13 | C12 | N11 | H23 | 159.2° | 0.0° |
| N11 | C12 | C13 | C14 | 66.8° | 100.0° |
| C12 | N11 | C5 | N6 | 2.2° | 0.0° |
| C12 | N11 | C5 | H23 | 121.6° | 179.9° |
| C12 | N11 | C5 | N4 | 179.8° | 179.4° |
| N11 | C12 | H2 | H3 | 119.0° | 120.0° |
| C13 | C14 | C15 | C16 | 1.4° | 0.1° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | H2 | 172.9° | 20.0° |
| C14 | C13 | C12 | H3 | 53.6° | 140.0° |
| C13 | C14 | C15 | H5 | 178.6° | 179.8° |
| C16 | C15 | C14 | H5 | 180.0° | 179.9° |
| C16 | C15 | C14 | H4 | 178.6° | 179.8° |
| N6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N6 | C5 | N11 | 178.2° | 180.0° |
| C1 | N6 | C5 | N4 | 4.1° | 0.5° |
| N6 | C1 | C2 | C10 | 178.7° | 179.8° |
| N6 | C1 | C2 | C3 | 2.5° | 0.3° |
| C5 | N6 | C1 | C2 | 1.0° | 0.0° |
| N6 | C5 | N11 | N4 | 177.6° | 179.5° |
| N6 | C5 | N4 | C3 | 3.6° | 0.8° |
| N6 | C5 | N4 | C9 | 177.1° | 180.0° |
| C5 | N6 | C1 | H1 | 179.0° | 179.7° |
| N6 | C5 | N11 | H23 | 119.4° | 180.0° |
| C1 | C2 | C10 | C3 | 178.7° | 180.0° |
| C1 | C2 | C10 | C22 | 48.9° | 65.0° |
| C1 | C2 | C10 | C26 | 129.5° | 115.0° |
| C1 | C2 | C3 | N4 | 3.1° | 0.0° |
| C1 | C2 | C3 | N7 | 176.3° | 180.0° |
| C30 | N28 | C29 | C27 | 142.9° | 123.9° |
| C30 | N28 | C27 | C24 | 74.8° | 170.0° |
| C30 | N28 | C27 | H13 | 45.9° | 70.0° |
| C30 | N28 | C27 | H14 | 164.6° | 50.1° |
| C30 | N28 | C29 | H15 | 180.0° | 60.0° |
| C30 | N28 | C29 | H16 | 60.0° | 180.0° |
| C30 | N28 | C29 | H17 | 60.0° | 60.0° |
| N28 | C30 | H18 | H19 | 120.0° | 120.0° |
| N28 | C30 | H18 | H20 | 120.0° | 120.0° |
| N28 | C30 | H19 | H20 | 120.0° | 119.9° |
| C14 | C15 | C16 | H6 | 178.8° | 180.0° |
| N11 | C5 | N4 | C3 | 178.8° | 179.7° |
| N11 | C5 | N4 | C9 | 0.5° | 0.5° |
| C5 | N11 | C12 | H2 | 41.2° | 60.0° |
| C5 | N11 | C12 | H3 | 160.5° | 60.0° |
| C5 | N4 | C3 | C2 | 0.0° | 0.5° |
| C5 | N4 | C3 | C9 | 179.5° | 179.4° |
| C5 | N4 | C3 | N7 | 179.4° | 179.5° |
| C5 | N4 | C9 | N8 | 179.8° | 179.4° |
| C5 | N4 | C9 | H21 | 0.2° | 0.8° |
| N4 | C5 | N11 | H23 | 58.2° | 0.5° |
| C29 | N28 | C27 | C24 | 67.7° | 66.1° |
| C29 | N28 | C27 | H13 | 171.6° | 54.0° |
| C29 | N28 | C27 | H14 | 53.0° | 174.0° |
| N28 | C29 | H15 | H16 | 120.0° | 120.0° |
| N28 | C29 | H15 | H17 | 120.0° | 119.9° |
| N28 | C29 | H16 | H17 | 120.0° | 119.9° |
| C29 | N28 | C30 | H18 | 180.0° | 63.9° |
| C29 | N28 | C30 | H19 | 60.0° | 176.0° |
| C29 | N28 | C30 | H20 | 60.0° | 56.1° |
| C2 | C10 | C22 | C26 | 178.3° | 180.0° |
| C2 | C10 | C22 | C23 | 178.4° | 180.0° |
| C10 | C2 | C3 | N4 | 178.1° | 180.0° |
| C2 | C10 | C26 | C25 | 177.9° | 180.0° |
| C10 | C2 | C3 | N7 | 2.5° | 0.0° |
| C10 | C2 | C1 | H1 | 1.3° | 0.1° |
| C2 | C10 | C22 | H9 | 1.6° | 0.3° |
| C2 | C10 | C26 | H12 | 2.1° | 0.1° |
| C3 | C2 | C10 | C22 | 132.4° | 115.0° |
| C3 | C2 | C10 | C26 | 49.3° | 65.0° |
| C2 | C3 | N4 | N7 | 179.5° | 180.0° |
| C2 | C3 | N4 | C9 | 179.5° | 179.9° |
| C2 | C3 | N7 | N8 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1 | 177.5° | 180.0° |
| N28 | C27 | C24 | C23 | 97.2° | 90.0° |
| N28 | C27 | C24 | C25 | 85.2° | 90.1° |
| N28 | C27 | C24 | H13 | 120.7° | 120.0° |
| N28 | C27 | C24 | H14 | 120.7° | 119.9° |
| N28 | C27 | H13 | H14 | 117.9° | 120.0° |
| C27 | N28 | C29 | H15 | 37.1° | 176.1° |
| C27 | N28 | C29 | H16 | 157.1° | 56.0° |
| C27 | N28 | C29 | H17 | 82.9° | 64.0° |
| C27 | N28 | C30 | H18 | 37.0° | 60.0° |
| C27 | N28 | C30 | H19 | 83.0° | 60.1° |
| C27 | N28 | C30 | H20 | 157.0° | 180.0° |
| C10 | C22 | C23 | H9 | 180.0° | 179.6° |
| C10 | C22 | C23 | C24 | 1.3° | 0.0° |
| C22 | C10 | C26 | C25 | 0.4° | 0.0° |
| C10 | C22 | C23 | H10 | 178.7° | 180.0° |
| C22 | C10 | C26 | H12 | 179.6° | 179.9° |
| C23 | C22 | C10 | C26 | 0.1° | 0.0° |
| C22 | C23 | C24 | H10 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.9° | 0.0° |
| C22 | C23 | C24 | C27 | 179.5° | 180.0° |
| C10 | C26 | C25 | H12 | 180.0° | 179.9° |
| C10 | C26 | C25 | C24 | 0.3° | 0.1° |
| C26 | C10 | C22 | H9 | 179.9° | 179.7° |
| C10 | C26 | C25 | H11 | 179.7° | 180.0° |
| C3 | N4 | C9 | N8 | 0.4° | 0.1° |
| N4 | C3 | N7 | N8 | 1.3° | 0.0° |
| C3 | N4 | C9 | H21 | 179.6° | 179.9° |
| C9 | N4 | C3 | N7 | 1.1° | 0.1° |
| N4 | C9 | N8 | H21 | 180.0° | 179.8° |
| N4 | C9 | N8 | N7 | 0.3° | 0.1° |
| C23 | C24 | C25 | C26 | 1.4° | 0.1° |
| C23 | C24 | C25 | C27 | 177.5° | 180.0° |
| C24 | C23 | C22 | H9 | 178.7° | 179.7° |
| C23 | C24 | C25 | H11 | 178.5° | 180.0° |
| C23 | C24 | C27 | H13 | 23.5° | 150.0° |
| C23 | C24 | C27 | H14 | 142.1° | 30.0° |
| C26 | C25 | C24 | H11 | 180.0° | 180.0° |
| C26 | C25 | C24 | C27 | 179.0° | 180.0° |
| C3 | N7 | N8 | C9 | 0.9° | 0.1° |
| C25 | C24 | C23 | H10 | 178.1° | 180.0° |
| C24 | C25 | C26 | H12 | 179.7° | 180.0° |
| C25 | C24 | C27 | H13 | 154.1° | 30.0° |
| C25 | C24 | C27 | H14 | 35.4° | 150.0° |
| C27 | C24 | C23 | H10 | 0.5° | 0.0° |
| C27 | C24 | C25 | H11 | 1.0° | 0.0° |
| C24 | C27 | H13 | H14 | 117.9° | 120.0° |
| N7 | N8 | C9 | H21 | 179.7° | 180.0° |
| H2 | C12 | N11 | H23 | 80.4° | 120.0° |
| H3 | C12 | N11 | H23 | 38.9° | 120.0° |
| H4 | C14 | C15 | H5 | 1.4° | 0.2° |
| H5 | C15 | C16 | H6 | 1.2° | 0.1° |
| H7 | C20 | C21 | H8 | 124.3° | 25.3° |
| H7 | C20 | C21 | H25 | 1.7° | 148.9° |
| H8 | C21 | C20 | H24 | 4.5° | 98.1° |
| H9 | C22 | C23 | H10 | 1.3° | 0.3° |
| H11 | C25 | C26 | H12 | 0.3° | 0.1° |
| H15 | C29 | H16 | H17 | 120.0° | 120.0° |
| H18 | C30 | H19 | H20 | 120.0° | 120.1° |
| H24 | C20 | C21 | H25 | 118.1° | 25.6° |
