A1EKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N29 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C7 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| N6 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| N29 | C28 | sing | 1.47Å | 1.49Å | |
| N8 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| C3 | C27 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.34Å | |
| N4 | N26 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.43Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| N26 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.39Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| O17 | C18 | sing | 1.36Å | 1.39Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| N10 | H20 | sing | 0.97Å | 1.00Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| N29 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N29 | 110.5° | 109.5° |
| C1 | C2 | C3 | 110.3° | 109.2° |
| C2 | C1 | H2 | 109.2° | 109.5° |
| C2 | C1 | H3 | 109.2° | 109.4° |
| C1 | C2 | H7 | 109.3° | 109.5° |
| C1 | C2 | H8 | 109.3° | 109.5° |
| C1 | N29 | C28 | 111.6° | 111.2° |
| N29 | C1 | H2 | 109.2° | 109.4° |
| N29 | C1 | H3 | 109.2° | 109.4° |
| C1 | N29 | H22 | 108.9° | 111.0° |
| C2 | C3 | N4 | 113.8° | 109.5° |
| C2 | C3 | C27 | 112.2° | 109.2° |
| C3 | C2 | H7 | 109.3° | 109.5° |
| C3 | C2 | H8 | 109.3° | 109.5° |
| C2 | C3 | H19 | 105.7° | 109.6° |
| N6 | C7 | N8 | 128.8° | 122.7° |
| C7 | N6 | C5 | 111.9° | 120.7° |
| N6 | C7 | H1 | 115.6° | 118.7° |
| C7 | N8 | C9 | 118.7° | 121.1° |
| N8 | C7 | H1 | 115.6° | 118.7° |
| N6 | C5 | N4 | 126.9° | 134.5° |
| N6 | C5 | C11 | 126.3° | 118.6° |
| N29 | C28 | C27 | 110.2° | 109.5° |
| N29 | C28 | H17 | 109.3° | 109.5° |
| N29 | C28 | H18 | 109.3° | 109.4° |
| C28 | N29 | H22 | 108.9° | 111.0° |
| N8 | C9 | C11 | 118.4° | 118.3° |
| N8 | C9 | N10 | 118.2° | 120.8° |
| N4 | C5 | C11 | 106.8° | 106.9° |
| C5 | N4 | C3 | 134.7° | 125.3° |
| C5 | N4 | N26 | 111.2° | 109.4° |
| C5 | C11 | C9 | 116.0° | 118.6° |
| C5 | C11 | C12 | 104.8° | 106.4° |
| N4 | C3 | C27 | 112.7° | 109.5° |
| C3 | N4 | N26 | 113.9° | 125.3° |
| N4 | C3 | H19 | 106.2° | 109.5° |
| C3 | C27 | C28 | 110.0° | 109.3° |
| C3 | C27 | H15 | 109.3° | 109.5° |
| C3 | C27 | H16 | 109.3° | 109.6° |
| C27 | C3 | H19 | 105.6° | 109.6° |
| C11 | C9 | N10 | 123.4° | 120.8° |
| C9 | C11 | C12 | 139.1° | 135.0° |
| C9 | N10 | H20 | 109.5° | 120.0° |
| C9 | N10 | H21 | 109.5° | 120.0° |
| N4 | N26 | C12 | 106.9° | 109.9° |
| C11 | C12 | N26 | 110.3° | 107.3° |
| C11 | C12 | C13 | 130.7° | 126.3° |
| C24 | C25 | C13 | 120.8° | 119.9° |
| C25 | C24 | C16 | 119.8° | 120.1° |
| C25 | C24 | H13 | 120.1° | 120.0° |
| C24 | C25 | H14 | 119.6° | 120.0° |
| C25 | C13 | C12 | 120.2° | 120.0° |
| C25 | C13 | C14 | 118.9° | 119.9° |
| C13 | C25 | H14 | 119.6° | 120.1° |
| C24 | C16 | O17 | 116.8° | 120.0° |
| C24 | C16 | C15 | 120.2° | 120.1° |
| C16 | C24 | H13 | 120.1° | 119.9° |
| N26 | C12 | C13 | 118.8° | 126.4° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C28 | C27 | H15 | 109.3° | 109.5° |
| C28 | C27 | H16 | 109.3° | 109.5° |
| C27 | C28 | H17 | 109.3° | 109.5° |
| C27 | C28 | H18 | 109.3° | 109.4° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C13 | C14 | H4 | 119.7° | 120.1° |
| O17 | C16 | C15 | 123.0° | 119.9° |
| C16 | O17 | C18 | 120.3° | 118.0° |
| C16 | C15 | C14 | 119.7° | 120.1° |
| C16 | C15 | H5 | 120.1° | 120.0° |
| O17 | C18 | C23 | 120.8° | 120.1° |
| O17 | C18 | C19 | 118.3° | 120.0° |
| C15 | C14 | H4 | 119.7° | 120.0° |
| C14 | C15 | H5 | 120.2° | 120.0° |
| C18 | C23 | C22 | 119.1° | 119.9° |
| C23 | C18 | C19 | 120.8° | 119.9° |
| C18 | C23 | H12 | 120.4° | 120.0° |
| C23 | C22 | C21 | 120.5° | 120.1° |
| C23 | C22 | H11 | 119.8° | 119.9° |
| C22 | C23 | H12 | 120.5° | 120.0° |
| C18 | C19 | C20 | 119.3° | 119.9° |
| C18 | C19 | H6 | 120.4° | 120.1° |
| C22 | C21 | C20 | 119.9° | 120.1° |
| C22 | C21 | H10 | 120.0° | 120.0° |
| C21 | C22 | H11 | 119.7° | 119.9° |
| C19 | C20 | C21 | 120.4° | 120.1° |
| C20 | C19 | H6 | 120.4° | 120.0° |
| C19 | C20 | H9 | 119.8° | 119.9° |
| C21 | C20 | H9 | 119.8° | 120.0° |
| C20 | C21 | H10 | 120.0° | 119.9° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H17 | C28 | H18 | 109.5° | 109.4° |
| H20 | N10 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N29 | H2 | 120.1° | 120.1° |
| C2 | C1 | N29 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | H7 | 120.1° | 120.0° |
| C1 | C2 | C3 | H8 | 120.1° | 119.9° |
| C2 | C1 | N29 | C28 | 50.9° | 61.8° |
| C1 | C2 | C3 | N4 | 170.5° | 177.6° |
| C1 | C2 | C3 | C27 | 60.1° | 57.7° |
| C2 | C1 | H2 | H3 | 119.5° | 120.0° |
| C1 | C2 | H7 | H8 | 119.6° | 120.1° |
| C1 | C2 | C3 | H19 | 54.4° | 62.3° |
| C2 | C1 | N29 | H22 | 69.4° | 174.2° |
| N29 | C1 | C2 | C3 | 10.6° | 59.2° |
| C1 | N29 | C28 | H22 | 120.3° | 124.1° |
| C1 | N29 | C28 | C27 | 66.0° | 61.7° |
| N29 | C1 | H2 | H3 | 119.6° | 119.9° |
| N29 | C1 | C2 | H7 | 109.5° | 60.7° |
| N29 | C1 | C2 | H8 | 130.8° | 179.1° |
| C1 | N29 | C28 | H17 | 173.9° | 178.2° |
| C1 | N29 | C28 | H18 | 54.1° | 58.3° |
| C2 | C3 | N4 | C5 | 13.9° | 120.0° |
| C2 | C3 | N4 | C27 | 129.1° | 119.7° |
| C2 | C3 | N4 | H19 | 115.8° | 120.2° |
| C2 | C3 | C27 | H19 | 114.6° | 120.0° |
| C2 | C3 | N4 | N26 | 159.7° | 59.9° |
| C2 | C3 | C27 | C28 | 45.4° | 57.7° |
| C3 | C2 | C1 | H2 | 109.5° | 60.8° |
| C3 | C2 | C1 | H3 | 130.8° | 179.2° |
| C3 | C2 | H7 | H8 | 119.6° | 120.1° |
| C2 | C3 | C27 | H15 | 74.7° | 177.6° |
| C2 | C3 | C27 | H16 | 165.5° | 62.3° |
| N6 | C7 | N8 | H1 | 180.0° | 179.9° |
| N6 | C7 | N8 | C9 | 0.2° | 0.2° |
| C7 | N6 | C5 | N4 | 177.8° | 180.0° |
| C7 | N6 | C5 | C11 | 1.0° | 0.2° |
| N8 | C7 | N6 | C5 | 0.9° | 0.0° |
| C7 | N8 | C9 | C11 | 0.6° | 0.2° |
| C7 | N8 | C9 | N10 | 177.7° | 179.8° |
| N6 | C5 | N4 | C11 | 179.0° | 179.8° |
| N6 | C5 | N4 | C3 | 5.6° | 0.2° |
| N6 | C5 | C11 | C9 | 0.3° | 0.2° |
| N6 | C5 | N4 | N26 | 179.3° | 179.8° |
| N6 | C5 | C11 | C12 | 179.0° | 179.8° |
| C5 | N6 | C7 | H1 | 179.1° | 179.9° |
| N29 | C28 | C27 | C3 | 15.1° | 59.2° |
| N29 | C28 | C27 | H17 | 120.1° | 120.1° |
| N29 | C28 | C27 | H18 | 120.1° | 120.0° |
| C28 | N29 | C1 | H2 | 171.0° | 58.3° |
| C28 | N29 | C1 | H3 | 69.3° | 178.3° |
| N29 | C28 | C27 | H15 | 135.2° | 179.1° |
| N29 | C28 | C27 | H16 | 105.0° | 60.9° |
| N29 | C28 | H17 | H18 | 119.7° | 120.0° |
| N8 | C9 | C11 | C5 | 0.5° | 0.1° |
| N8 | C9 | C11 | N10 | 178.2° | 180.0° |
| N8 | C9 | C11 | C12 | 177.6° | 180.0° |
| C9 | N8 | C7 | H1 | 179.8° | 179.7° |
| N8 | C9 | N10 | H20 | 0.0° | 168.3° |
| N8 | C9 | N10 | H21 | 120.0° | 11.7° |
| C5 | N4 | C3 | N26 | 173.6° | 179.9° |
| C5 | N4 | C3 | C27 | 115.2° | 120.4° |
| N4 | C5 | C11 | C9 | 178.6° | 180.0° |
| N4 | C5 | C11 | C12 | 0.1° | 0.1° |
| C5 | N4 | N26 | C12 | 0.5° | 0.0° |
| C5 | N4 | C3 | H19 | 129.7° | 0.2° |
| C11 | C5 | N4 | C3 | 173.4° | 179.9° |
| C5 | C11 | C9 | C12 | 178.1° | 179.9° |
| C5 | C11 | C9 | N10 | 177.7° | 180.0° |
| C11 | C5 | N4 | N26 | 0.4° | 0.0° |
| C5 | C11 | C12 | N26 | 0.3° | 0.1° |
| C5 | C11 | C12 | C13 | 173.3° | 180.0° |
| N4 | C3 | C27 | H19 | 115.5° | 120.1° |
| C3 | N4 | N26 | C12 | 174.6° | 179.9° |
| N4 | C3 | C27 | C28 | 175.3° | 177.6° |
| N4 | C3 | C2 | H7 | 69.3° | 57.6° |
| N4 | C3 | C2 | H8 | 50.4° | 62.5° |
| N4 | C3 | C27 | H15 | 55.2° | 62.5° |
| N4 | C3 | C27 | H16 | 64.6° | 57.6° |
| C27 | C3 | N4 | N26 | 71.2° | 59.7° |
| C3 | C27 | C28 | H15 | 120.0° | 119.9° |
| C3 | C27 | C28 | H16 | 120.1° | 120.0° |
| C27 | C3 | C2 | H7 | 60.0° | 62.3° |
| C27 | C3 | C2 | H8 | 179.7° | 177.6° |
| C3 | C27 | H15 | H16 | 119.7° | 120.1° |
| C3 | C27 | C28 | H17 | 135.2° | 179.3° |
| C3 | C27 | C28 | H18 | 105.0° | 60.8° |
| C9 | C11 | C12 | N26 | 178.5° | 180.0° |
| C9 | C11 | C12 | C13 | 4.9° | 0.1° |
| C11 | C9 | N10 | H20 | 178.1° | 11.7° |
| C11 | C9 | N10 | H21 | 61.8° | 168.3° |
| N10 | C9 | C11 | C12 | 4.3° | 0.0° |
| C9 | N10 | H20 | H21 | 120.0° | 180.0° |
| N4 | N26 | C12 | C11 | 0.5° | 0.0° |
| N4 | N26 | C12 | C13 | 174.0° | 180.0° |
| N26 | N4 | C3 | H19 | 43.9° | 179.9° |
| C11 | C12 | C13 | C25 | 45.1° | 136.6° |
| C11 | C12 | N26 | C13 | 174.5° | 179.9° |
| C11 | C12 | C13 | C14 | 138.8° | 43.7° |
| C24 | C25 | C13 | H14 | 180.0° | 179.4° |
| C25 | C24 | C16 | H13 | 180.0° | 179.7° |
| C24 | C25 | C13 | C12 | 175.9° | 179.7° |
| C24 | C25 | C13 | C14 | 0.2° | 0.6° |
| C25 | C24 | C16 | O17 | 178.0° | 179.7° |
| C25 | C24 | C16 | C15 | 0.1° | 0.3° |
| C13 | C25 | C24 | C16 | 0.1° | 0.6° |
| C25 | C13 | C12 | N26 | 128.1° | 43.5° |
| C25 | C13 | C12 | C14 | 176.1° | 179.7° |
| C25 | C13 | C14 | C15 | 0.2° | 0.3° |
| C25 | C13 | C14 | H4 | 179.8° | 179.7° |
| C13 | C25 | C24 | H13 | 179.9° | 179.7° |
| C24 | C16 | O17 | C15 | 178.0° | 180.0° |
| C24 | C16 | O17 | C18 | 167.0° | 102.5° |
| C24 | C16 | C15 | C14 | 0.2° | 0.0° |
| C24 | C16 | C15 | H5 | 179.9° | 180.0° |
| C16 | C24 | C25 | H14 | 179.9° | 180.0° |
| N26 | C12 | C13 | C14 | 48.0° | 136.2° |
| C12 | C13 | C14 | C15 | 175.9° | 180.0° |
| C12 | C13 | C14 | H4 | 4.1° | 0.0° |
| C12 | C13 | C25 | H14 | 4.1° | 0.3° |
| C28 | C27 | H15 | H16 | 119.8° | 120.0° |
| C27 | C28 | H17 | H18 | 119.6° | 119.9° |
| C28 | C27 | C3 | H19 | 69.2° | 62.3° |
| C27 | C28 | N29 | H22 | 54.3° | 174.2° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C14 | C13 | C25 | H14 | 179.8° | 180.0° |
| O17 | C16 | C15 | C14 | 177.8° | 180.0° |
| C16 | O17 | C18 | C23 | 71.3° | 6.2° |
| C16 | O17 | C18 | C19 | 111.8° | 173.6° |
| O17 | C16 | C15 | H5 | 2.2° | 0.0° |
| O17 | C16 | C24 | H13 | 2.0° | 0.0° |
| C15 | C16 | O17 | C18 | 11.0° | 77.5° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C16 | C24 | H13 | 179.9° | 180.0° |
| O17 | C18 | C23 | C19 | 176.8° | 179.8° |
| O17 | C18 | C23 | C22 | 176.7° | 179.7° |
| O17 | C18 | C19 | C20 | 176.8° | 179.7° |
| O17 | C18 | C19 | H6 | 3.2° | 0.3° |
| O17 | C18 | C23 | H12 | 3.3° | 0.3° |
| C18 | C23 | C22 | H12 | 180.0° | 180.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C18 | C19 | C20 | 0.1° | 0.0° |
| C23 | C18 | C19 | H6 | 179.9° | 180.0° |
| C18 | C23 | C22 | H11 | 179.9° | 180.0° |
| C22 | C23 | C18 | C19 | 0.1° | 0.1° |
| C23 | C22 | C21 | H11 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H10 | 180.0° | 179.9° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C19 | C18 | C23 | H12 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C22 | C21 | C20 | H10 | 180.0° | 179.9° |
| C22 | C21 | C20 | H9 | 180.0° | 180.0° |
| C21 | C22 | C23 | H12 | 179.9° | 180.0° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C19 | C20 | C21 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | H11 | 180.0° | 179.9° |
| H2 | C1 | C2 | H7 | 130.4° | 179.2° |
| H2 | C1 | C2 | H8 | 10.6° | 59.1° |
| H2 | C1 | N29 | H22 | 50.7° | 65.7° |
| H3 | C1 | C2 | H7 | 10.7° | 59.2° |
| H3 | C1 | C2 | H8 | 109.1° | 60.9° |
| H3 | C1 | N29 | H22 | 170.5° | 54.2° |
| H4 | C14 | C15 | H5 | 0.0° | 0.0° |
| H6 | C19 | C20 | H9 | 0.1° | 0.0° |
| H7 | C2 | C3 | H19 | 174.5° | 177.7° |
| H8 | C2 | C3 | H19 | 65.7° | 57.6° |
| H9 | C20 | C21 | H10 | 0.0° | 0.1° |
| H10 | C21 | C22 | H11 | 0.0° | 0.0° |
| H11 | C22 | C23 | H12 | 0.1° | 0.0° |
| H13 | C24 | C25 | H14 | 0.1° | 0.3° |
| H15 | C27 | C28 | H17 | 104.7° | 60.8° |
| H15 | C27 | C28 | H18 | 15.0° | 59.1° |
| H15 | C27 | C3 | H19 | 170.7° | 57.6° |
| H16 | C27 | C28 | H17 | 15.2° | 59.2° |
| H16 | C27 | C28 | H18 | 134.9° | 179.2° |
| H16 | C27 | C3 | H19 | 50.9° | 177.7° |
| H17 | C28 | N29 | H22 | 65.8° | 54.1° |
| H18 | C28 | N29 | H22 | 174.4° | 65.8° |
