E63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C10 | sing | 1.51Å | 1.45Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| N7 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| N6 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C9 | N5 | sing | 1.39Å | 1.41Å | |
| O | C1 | doub | 1.22Å | 1.22Å | |
| N5 | C8 | sing | 1.39Å | 1.39Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.47Å | 1.46Å | |
| C1 | N1 | sing | 1.35Å | 1.44Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | N8 | sing | 1.40Å | 1.40Å | |
| C16 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C15 | sing | 1.40Å | 1.40Å | |
| N4 | C7 | sing | 1.33Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.45Å | |
| C15 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.41Å | |
| C2 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.40Å | |
| C7 | N3 | sing | 1.39Å | 1.38Å | |
| C7 | N9 | doub | 1.32Å | 1.39Å | Aromatic |
| C22 | N9 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N6 | H1 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 59.6° | 60.0° |
| C13 | C12 | C10 | 118.2° | 117.5° |
| C13 | C12 | C14 | 60.4° | 60.0° |
| C13 | C12 | H9 | 115.9° | 117.5° |
| C12 | C13 | H11 | 120.0° | 117.5° |
| C12 | C13 | H10 | 120.1° | 117.5° |
| C13 | C14 | C12 | 60.0° | 60.0° |
| C13 | C14 | H12 | 120.0° | 117.5° |
| C13 | C14 | H13 | 120.0° | 117.5° |
| C14 | C13 | H11 | 120.1° | 117.5° |
| C14 | C13 | H10 | 120.1° | 117.5° |
| C10 | C12 | C14 | 116.8° | 117.5° |
| C12 | C10 | N7 | 121.1° | 125.8° |
| C12 | C10 | C11 | 128.3° | 125.7° |
| C10 | C12 | H9 | 117.2° | 115.6° |
| C14 | C12 | H9 | 116.0° | 117.5° |
| C12 | C14 | H12 | 120.0° | 117.5° |
| C12 | C14 | H13 | 120.0° | 117.5° |
| C10 | N7 | N6 | 106.0° | 108.4° |
| N7 | C10 | C11 | 110.5° | 108.5° |
| N7 | N6 | C9 | 113.4° | 107.9° |
| N7 | N6 | H1 | 123.3° | 126.1° |
| C10 | C11 | C9 | 104.8° | 107.8° |
| C10 | C11 | H8 | 127.6° | 126.1° |
| N6 | C9 | C11 | 105.4° | 107.4° |
| N6 | C9 | N5 | 122.4° | 126.3° |
| C9 | N6 | H1 | 123.3° | 126.1° |
| C11 | C9 | N5 | 132.2° | 126.3° |
| C9 | C11 | H8 | 127.6° | 126.1° |
| C9 | N5 | C8 | 129.1° | 120.0° |
| C9 | N5 | H7 | 115.5° | 120.0° |
| O | C1 | C3 | 131.8° | 126.3° |
| O | C1 | N1 | 123.2° | 126.4° |
| N5 | C8 | N4 | 117.6° | 120.5° |
| N5 | C8 | C15 | 121.4° | 120.5° |
| C8 | N5 | H7 | 115.5° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.1° |
| C18 | C17 | C16 | 119.4° | 119.9° |
| C17 | C18 | H16 | 119.6° | 120.0° |
| C18 | C17 | H15 | 120.3° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.2° |
| C18 | C19 | H17 | 120.1° | 119.9° |
| C19 | C18 | H16 | 119.6° | 120.0° |
| C17 | C16 | N8 | 118.1° | 120.0° |
| C17 | C16 | C21 | 120.0° | 119.9° |
| C16 | C17 | H15 | 120.3° | 120.1° |
| C3 | C4 | C5 | 118.3° | 120.0° |
| C4 | C3 | C1 | 131.3° | 133.5° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C3 | C4 | H4 | 120.9° | 120.0° |
| C4 | C5 | C6 | 121.6° | 120.4° |
| C5 | C4 | H4 | 120.9° | 120.0° |
| C4 | C5 | H5 | 119.2° | 119.8° |
| C3 | C1 | N1 | 105.0° | 107.3° |
| C1 | C3 | C2 | 108.6° | 106.5° |
| C1 | N1 | N2 | 110.4° | 109.4° |
| C1 | N1 | H2 | 124.8° | 125.4° |
| C19 | C20 | C21 | 121.0° | 120.1° |
| C19 | C20 | H18 | 119.5° | 120.0° |
| C20 | C19 | H17 | 120.1° | 119.9° |
| N8 | C16 | C21 | 121.5° | 120.1° |
| C16 | N8 | C15 | 126.1° | 120.0° |
| C16 | N8 | H14 | 116.9° | 120.0° |
| C16 | C21 | C20 | 118.9° | 119.9° |
| C16 | C21 | H19 | 120.5° | 120.1° |
| C3 | C2 | N2 | 110.2° | 107.4° |
| C3 | C2 | C23 | 122.3° | 119.5° |
| N4 | C8 | C15 | 120.9° | 119.0° |
| C8 | N4 | C7 | 118.3° | 120.7° |
| C8 | C15 | N8 | 120.5° | 120.9° |
| C8 | C15 | C22 | 116.3° | 118.3° |
| C5 | C6 | C23 | 119.8° | 120.4° |
| C5 | C6 | N3 | 120.1° | 119.8° |
| C6 | C5 | H5 | 119.2° | 119.8° |
| C20 | C21 | H19 | 120.5° | 120.0° |
| C21 | C20 | H18 | 119.5° | 119.9° |
| N8 | C15 | C22 | 123.2° | 120.8° |
| C15 | N8 | H14 | 117.0° | 120.0° |
| N4 | C7 | N3 | 118.5° | 119.1° |
| N4 | C7 | N9 | 125.6° | 121.8° |
| N1 | N2 | C2 | 105.7° | 109.3° |
| N1 | N2 | H3 | 110.4° | 125.4° |
| N2 | N1 | H2 | 124.8° | 125.2° |
| C15 | C22 | N9 | 124.0° | 119.2° |
| C15 | C22 | H20 | 118.0° | 120.5° |
| N2 | C2 | C23 | 127.5° | 133.1° |
| C2 | N2 | H3 | 110.4° | 125.3° |
| C2 | C23 | C6 | 117.8° | 119.7° |
| C2 | C23 | H21 | 121.1° | 120.1° |
| C23 | C6 | N3 | 119.0° | 119.8° |
| C6 | C23 | H21 | 121.1° | 120.2° |
| C6 | N3 | C7 | 130.8° | 120.0° |
| C6 | N3 | H6 | 114.6° | 120.0° |
| N3 | C7 | N9 | 115.9° | 119.1° |
| C7 | N3 | H6 | 114.6° | 120.0° |
| C7 | N9 | C22 | 114.8° | 121.0° |
| N9 | C22 | H20 | 118.0° | 120.4° |
| H12 | C14 | H13 | 109.5° | 115.6° |
| H11 | C13 | H10 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H11 | 109.3° | 107.5° |
| C12 | C13 | C14 | H10 | 109.4° | 107.5° |
| C13 | C12 | C10 | C14 | 69.1° | 68.6° |
| C13 | C12 | C10 | H9 | 146.5° | 145.7° |
| C13 | C12 | C14 | H9 | 106.3° | 107.5° |
| C13 | C12 | C10 | N7 | 147.3° | 163.7° |
| C13 | C12 | C10 | C11 | 30.6° | 16.4° |
| C12 | C13 | C14 | H12 | 109.5° | 107.5° |
| C12 | C13 | C14 | H13 | 109.5° | 107.5° |
| C12 | C13 | H11 | H10 | 144.9° | 145.7° |
| C13 | C14 | H12 | H13 | 144.7° | 145.7° |
| C14 | C13 | H11 | H10 | 145.0° | 145.7° |
| C10 | C12 | C14 | H9 | 144.9° | 145.0° |
| C12 | C10 | N7 | C11 | 178.2° | 179.9° |
| C12 | C10 | N7 | N6 | 177.6° | 179.8° |
| C12 | C10 | C11 | C9 | 177.5° | 179.9° |
| C12 | C10 | C11 | H8 | 2.5° | 0.0° |
| C10 | C12 | C14 | H12 | 141.7° | 0.0° |
| C10 | C12 | C14 | H13 | 0.7° | 145.0° |
| C10 | C12 | C13 | H11 | 144.1° | 145.1° |
| C10 | C12 | C13 | H10 | 2.9° | 0.0° |
| C14 | C12 | C10 | N7 | 143.7° | 95.1° |
| C14 | C12 | C10 | C11 | 38.5° | 85.0° |
| C12 | C14 | H12 | H13 | 144.7° | 145.7° |
| C10 | N7 | N6 | C9 | 0.3° | 0.5° |
| N7 | C10 | C11 | C9 | 0.6° | 0.0° |
| N7 | C10 | C11 | H8 | 179.5° | 179.9° |
| C10 | N7 | N6 | H1 | 179.6° | 179.9° |
| N7 | C10 | C12 | H9 | 0.8° | 50.6° |
| N6 | N7 | C10 | C11 | 0.6° | 0.3° |
| N7 | N6 | C9 | H1 | 180.0° | 179.6° |
| N7 | N6 | C9 | C11 | 0.0° | 0.4° |
| N7 | N6 | C9 | N5 | 178.9° | 179.8° |
| C10 | C11 | C9 | N6 | 0.3° | 0.2° |
| C10 | C11 | C9 | H8 | 180.0° | 180.0° |
| C10 | C11 | C9 | N5 | 178.4° | 180.0° |
| C11 | C10 | C12 | H9 | 177.1° | 129.3° |
| N6 | C9 | C11 | N5 | 178.7° | 179.8° |
| N6 | C9 | N5 | C8 | 159.8° | 179.7° |
| N6 | C9 | N5 | H7 | 20.2° | 0.3° |
| N6 | C9 | C11 | H8 | 179.7° | 179.8° |
| C11 | C9 | N5 | C8 | 21.7° | 0.0° |
| C11 | C9 | N5 | H7 | 158.3° | 180.0° |
| C11 | C9 | N6 | H1 | 180.0° | 180.0° |
| C9 | N5 | C8 | H7 | 180.0° | 180.0° |
| C9 | N5 | C8 | N4 | 2.7° | 0.0° |
| C9 | N5 | C8 | C15 | 178.2° | 179.5° |
| N5 | C9 | C11 | H8 | 1.6° | 0.0° |
| N5 | C9 | N6 | H1 | 1.1° | 0.2° |
| O | C1 | C3 | C4 | 1.6° | 0.0° |
| O | C1 | C3 | N1 | 179.1° | 179.8° |
| O | C1 | C3 | C2 | 178.3° | 180.0° |
| O | C1 | N1 | N2 | 178.7° | 179.9° |
| O | C1 | N1 | H2 | 1.3° | 0.1° |
| N5 | C8 | N4 | C15 | 175.5° | 179.5° |
| N5 | C8 | C15 | N8 | 7.9° | 0.3° |
| N5 | C8 | N4 | C7 | 172.7° | 180.0° |
| N5 | C8 | C15 | C22 | 171.9° | 179.8° |
| C17 | C18 | C19 | H16 | 180.0° | 179.5° |
| C18 | C17 | C16 | H15 | 180.0° | 179.4° |
| C17 | C18 | C19 | C20 | 1.9° | 0.3° |
| C18 | C17 | C16 | N8 | 169.6° | 179.8° |
| C18 | C17 | C16 | C21 | 3.2° | 0.6° |
| C17 | C18 | C19 | H17 | 178.1° | 179.7° |
| C19 | C18 | C17 | C16 | 0.4° | 0.6° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.3° | 0.0° |
| C18 | C19 | C20 | H18 | 178.7° | 180.0° |
| C19 | C18 | C17 | H15 | 179.6° | 180.0° |
| C17 | C16 | N8 | C21 | 172.8° | 179.6° |
| C17 | C16 | C21 | C20 | 3.8° | 0.3° |
| C17 | C16 | N8 | C15 | 172.2° | 40.1° |
| C17 | C16 | N8 | H14 | 7.8° | 140.0° |
| C17 | C16 | C21 | H19 | 176.2° | 179.7° |
| C16 | C17 | C18 | H16 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C1 | C2 | 180.0° | 180.0° |
| C4 | C3 | C1 | N1 | 179.2° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | N2 | 179.2° | 180.0° |
| C4 | C3 | C2 | C23 | 0.7° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C1 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C23 | 1.2° | 0.1° |
| C4 | C5 | C6 | N3 | 166.7° | 180.0° |
| C3 | C1 | N1 | N2 | 0.5° | 0.3° |
| C1 | C3 | C2 | N2 | 0.8° | 0.0° |
| C1 | C3 | C2 | C23 | 179.2° | 180.0° |
| C1 | C3 | C4 | H4 | 0.2° | 0.0° |
| C3 | C1 | N1 | H2 | 179.5° | 179.7° |
| N1 | C1 | C3 | C2 | 0.8° | 0.2° |
| C1 | N1 | N2 | H2 | 180.0° | 180.0° |
| C1 | N1 | N2 | C2 | 0.0° | 0.3° |
| C1 | N1 | N2 | H3 | 119.4° | 179.8° |
| C19 | C20 | C21 | C16 | 1.5° | 0.0° |
| C19 | C20 | C21 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | H19 | 178.4° | 180.0° |
| C20 | C19 | C18 | H16 | 178.1° | 179.7° |
| C16 | N8 | C15 | C8 | 113.5° | 172.7° |
| N8 | C16 | C21 | C20 | 168.8° | 179.9° |
| C16 | N8 | C15 | H14 | 180.0° | 179.9° |
| C16 | N8 | C15 | C22 | 66.6° | 7.2° |
| N8 | C16 | C21 | H19 | 11.2° | 0.1° |
| N8 | C16 | C17 | H15 | 10.4° | 0.3° |
| C16 | C21 | C20 | H19 | 180.0° | 180.0° |
| C21 | C16 | N8 | C15 | 15.1° | 140.3° |
| C21 | C16 | N8 | H14 | 164.9° | 39.6° |
| C16 | C21 | C20 | H18 | 178.5° | 180.0° |
| C21 | C16 | C17 | H15 | 176.7° | 180.0° |
| C3 | C2 | N2 | N1 | 0.5° | 0.2° |
| C3 | C2 | N2 | C23 | 179.9° | 180.0° |
| C3 | C2 | C23 | C6 | 1.9° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C23 | H21 | 178.1° | 180.0° |
| C3 | C2 | N2 | H3 | 118.9° | 180.0° |
| N4 | C8 | C15 | N8 | 176.8° | 179.8° |
| N4 | C8 | C15 | C22 | 3.4° | 0.3° |
| C8 | N4 | C7 | N3 | 178.0° | 179.7° |
| C8 | N4 | C7 | N9 | 0.3° | 0.5° |
| N4 | C8 | N5 | H7 | 177.3° | 180.0° |
| C8 | C15 | N8 | C22 | 179.9° | 180.0° |
| C15 | C8 | N4 | C7 | 2.8° | 0.5° |
| C8 | C15 | C22 | N9 | 1.6° | 0.0° |
| C8 | C15 | C22 | H20 | 178.4° | 180.0° |
| C8 | C15 | N8 | H14 | 66.5° | 7.4° |
| C15 | C8 | N5 | H7 | 1.9° | 0.5° |
| C5 | C6 | C23 | C2 | 2.1° | 0.1° |
| C5 | C6 | C23 | N3 | 168.1° | 179.9° |
| C5 | C6 | N3 | C7 | 25.6° | 145.4° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C23 | H21 | 177.9° | 180.0° |
| C5 | C6 | N3 | H6 | 154.4° | 34.6° |
| C21 | C20 | C19 | H17 | 178.7° | 180.0° |
| N8 | C15 | C22 | N9 | 178.6° | 179.9° |
| N8 | C15 | C22 | H20 | 1.5° | 0.0° |
| N4 | C7 | N3 | C6 | 15.4° | 174.1° |
| N4 | C7 | N3 | N9 | 178.0° | 179.7° |
| N4 | C7 | N9 | C22 | 1.4° | 0.2° |
| N4 | C7 | N3 | H6 | 164.6° | 5.9° |
| N1 | N2 | C2 | H3 | 119.4° | 179.9° |
| N1 | N2 | C2 | C23 | 179.6° | 179.8° |
| C15 | C22 | N9 | C7 | 0.7° | 0.0° |
| C15 | C22 | N9 | H20 | 180.0° | 180.0° |
| C22 | C15 | N8 | H14 | 113.3° | 172.7° |
| N2 | C2 | C23 | C6 | 178.0° | 179.9° |
| N2 | C2 | C23 | H21 | 2.0° | 0.1° |
| C2 | N2 | N1 | H2 | 180.0° | 179.7° |
| C2 | C23 | C6 | H21 | 180.0° | 179.9° |
| C2 | C23 | C6 | N3 | 165.9° | 180.0° |
| C23 | C2 | N2 | H3 | 61.0° | 0.0° |
| C23 | C6 | N3 | C7 | 142.5° | 34.7° |
| C23 | C6 | C5 | H5 | 178.7° | 180.0° |
| C23 | C6 | N3 | H6 | 37.5° | 145.3° |
| C6 | N3 | C7 | H6 | 180.0° | 180.0° |
| C6 | N3 | C7 | N9 | 162.5° | 5.6° |
| N3 | C6 | C5 | H5 | 13.3° | 0.1° |
| N3 | C6 | C23 | H21 | 14.0° | 0.1° |
| N3 | C7 | N9 | C22 | 176.4° | 180.0° |
| N9 | C7 | N3 | H6 | 17.5° | 174.4° |
| C7 | N9 | C22 | H20 | 179.4° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| H3 | N2 | N1 | H2 | 60.6° | 0.2° |
| H19 | C21 | C20 | H18 | 1.5° | 0.0° |
| H18 | C20 | C19 | H17 | 1.3° | 0.0° |
| H17 | C19 | C18 | H16 | 1.9° | 0.3° |
| H16 | C18 | C17 | H15 | 0.4° | 0.5° |
| H9 | C12 | C14 | H12 | 3.2° | 145.0° |
| H9 | C12 | C14 | H13 | 144.2° | 0.0° |
| H9 | C12 | C13 | H11 | 2.8° | 0.1° |
| H9 | C12 | C13 | H10 | 144.1° | 145.0° |
| H12 | C14 | C13 | H11 | 0.1° | 145.0° |
| H12 | C14 | C13 | H10 | 141.2° | 0.0° |
| H13 | C14 | C13 | H11 | 141.2° | 0.0° |
| H13 | C14 | C13 | H10 | 0.1° | 145.1° |
