E93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| N2 | C17 | sing | 1.46Å | 1.48Å | |
| C4 | C3 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.54Å | 1.55Å | |
| C18 | C22 | sing | 1.54Å | 1.54Å | |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C3 | O1 | sing | 1.35Å | 1.33Å | |
| C3 | O2 | doub | 1.21Å | 1.21Å | |
| C22 | C21 | sing | 1.55Å | 1.53Å | |
| O1 | C2 | sing | 1.45Å | 1.46Å | |
| C20 | C21 | sing | 1.55Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C12 | 116.2° | 122.0° |
| N1 | C11 | C10 | 123.8° | 120.9° |
| N1 | C11 | H9 | 118.1° | 119.6° |
| N1 | C12 | C13 | 123.6° | 120.9° |
| N1 | C12 | H10 | 118.2° | 119.6° |
| C11 | C10 | C9 | 119.7° | 119.0° |
| C11 | C10 | H8 | 120.1° | 120.5° |
| C10 | C11 | H9 | 118.1° | 119.5° |
| C12 | C13 | C9 | 119.9° | 119.0° |
| C13 | C12 | H10 | 118.2° | 119.6° |
| C12 | C13 | H11 | 120.1° | 120.5° |
| C10 | C9 | C13 | 116.8° | 118.2° |
| C10 | C9 | C8 | 121.5° | 120.9° |
| C9 | C10 | H8 | 120.2° | 120.5° |
| C13 | C9 | C8 | 121.6° | 120.8° |
| C9 | C13 | H11 | 120.0° | 120.5° |
| C9 | C8 | C14 | 119.8° | 119.9° |
| C9 | C8 | C7 | 120.2° | 119.9° |
| C14 | C8 | C7 | 120.0° | 120.2° |
| C8 | C14 | C15 | 121.7° | 120.7° |
| C8 | C14 | H12 | 119.1° | 119.7° |
| C8 | C7 | C6 | 119.5° | 119.5° |
| C8 | C7 | H7 | 120.2° | 120.2° |
| C14 | C15 | C16 | 117.3° | 120.3° |
| C15 | C14 | H12 | 119.2° | 119.6° |
| C14 | C15 | H13 | 121.3° | 119.9° |
| C7 | C6 | C16 | 119.0° | 119.7° |
| C7 | C6 | C5 | 133.6° | 133.3° |
| C6 | C7 | H7 | 120.2° | 120.3° |
| C15 | C16 | C6 | 122.4° | 119.6° |
| C15 | C16 | N2 | 129.8° | 133.0° |
| C16 | C15 | H13 | 121.3° | 119.8° |
| C16 | C6 | C5 | 107.4° | 107.0° |
| C6 | C16 | N2 | 107.8° | 107.3° |
| C6 | C5 | C4 | 108.1° | 107.7° |
| C6 | C5 | H6 | 126.0° | 126.1° |
| C16 | N2 | C4 | 108.3° | 108.9° |
| C16 | N2 | C17 | 124.1° | 125.5° |
| C5 | C4 | N2 | 108.4° | 109.2° |
| C5 | C4 | C3 | 126.0° | 125.4° |
| C4 | C5 | H6 | 125.9° | 126.2° |
| C4 | N2 | C17 | 127.6° | 125.6° |
| N2 | C4 | C3 | 125.7° | 125.4° |
| N2 | C17 | C18 | 110.4° | 109.5° |
| N2 | C17 | H15 | 109.2° | 109.5° |
| N2 | C17 | H14 | 109.2° | 109.5° |
| C4 | C3 | O1 | 111.1° | 120.0° |
| C4 | C3 | O2 | 125.1° | 120.0° |
| C17 | C18 | C19 | 113.6° | 110.1° |
| C17 | C18 | C22 | 115.4° | 110.0° |
| C18 | C17 | H15 | 109.2° | 109.4° |
| C18 | C17 | H14 | 109.3° | 109.4° |
| C17 | C18 | H16 | 108.6° | 110.0° |
| C19 | C18 | C22 | 102.3° | 106.6° |
| C18 | C19 | C20 | 105.5° | 106.6° |
| C19 | C18 | H16 | 108.3° | 110.0° |
| C18 | C19 | H17 | 110.5° | 110.0° |
| C18 | C19 | H18 | 110.4° | 110.0° |
| C18 | C22 | C21 | 104.7° | 104.2° |
| C22 | C18 | H16 | 108.4° | 110.1° |
| C18 | C22 | H23 | 110.6° | 110.5° |
| C18 | C22 | H24 | 110.7° | 110.5° |
| C19 | C20 | C21 | 103.6° | 104.1° |
| C20 | C19 | H17 | 110.4° | 110.0° |
| C20 | C19 | H18 | 110.5° | 110.0° |
| C19 | C20 | H20 | 110.9° | 110.5° |
| C19 | C20 | H19 | 110.9° | 110.5° |
| O1 | C3 | O2 | 123.7° | 120.0° |
| C3 | O1 | C2 | 116.9° | 117.0° |
| C22 | C21 | C20 | 98.6° | 102.7° |
| C22 | C21 | H21 | 112.1° | 110.8° |
| C22 | C21 | H22 | 112.1° | 110.9° |
| C21 | C22 | H23 | 110.6° | 110.5° |
| C21 | C22 | H24 | 110.6° | 110.4° |
| O1 | C2 | C1 | 108.3° | 109.5° |
| O1 | C2 | H5 | 109.8° | 109.5° |
| O1 | C2 | H4 | 109.8° | 109.5° |
| C21 | C20 | H20 | 110.9° | 110.4° |
| C21 | C20 | H19 | 110.9° | 110.5° |
| C20 | C21 | H21 | 112.1° | 110.7° |
| C20 | C21 | H22 | 112.1° | 110.7° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.8° | 109.4° |
| C1 | C2 | H4 | 109.8° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H15 | C17 | H14 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 110.0° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H20 | C20 | H19 | 109.5° | 110.6° |
| H21 | C21 | H22 | 109.5° | 110.7° |
| H23 | C22 | H24 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C10 | H9 | 180.0° | 179.9° |
| C11 | N1 | C12 | C13 | 0.0° | 0.4° |
| N1 | C11 | C10 | C9 | 1.7° | 0.0° |
| N1 | C11 | C10 | H8 | 178.3° | 179.8° |
| C11 | N1 | C12 | H10 | 179.9° | 179.8° |
| C12 | N1 | C11 | C10 | 0.3° | 0.1° |
| N1 | C12 | C13 | H10 | 180.0° | 179.4° |
| N1 | C12 | C13 | C9 | 1.1° | 0.6° |
| C12 | N1 | C11 | H9 | 179.7° | 180.0° |
| N1 | C12 | C13 | H11 | 178.9° | 179.4° |
| C11 | C10 | C9 | H8 | 180.0° | 179.8° |
| C11 | C10 | C9 | C13 | 2.6° | 0.2° |
| C11 | C10 | C9 | C8 | 179.2° | 179.7° |
| C12 | C13 | C9 | C10 | 2.3° | 0.5° |
| C12 | C13 | C9 | H11 | 180.0° | 180.0° |
| C12 | C13 | C9 | C8 | 179.0° | 179.4° |
| C10 | C9 | C13 | C8 | 176.6° | 179.9° |
| C10 | C9 | C8 | C14 | 18.3° | 0.0° |
| C10 | C9 | C8 | C7 | 163.3° | 179.5° |
| C9 | C10 | C11 | H9 | 178.3° | 180.0° |
| C10 | C9 | C13 | H11 | 177.7° | 179.5° |
| C13 | C9 | C8 | C14 | 158.1° | 180.0° |
| C13 | C9 | C8 | C7 | 20.3° | 0.4° |
| C13 | C9 | C10 | H8 | 177.4° | 180.0° |
| C9 | C13 | C12 | H10 | 178.8° | 180.0° |
| C9 | C8 | C14 | C7 | 178.4° | 179.5° |
| C9 | C8 | C14 | C15 | 178.7° | 180.0° |
| C9 | C8 | C7 | C6 | 179.1° | 180.0° |
| C8 | C9 | C10 | H8 | 0.8° | 0.1° |
| C8 | C9 | C13 | H11 | 1.1° | 0.6° |
| C9 | C8 | C14 | H12 | 1.3° | 0.2° |
| C9 | C8 | C7 | H7 | 0.9° | 0.2° |
| C8 | C14 | C15 | H12 | 180.0° | 179.8° |
| C14 | C8 | C7 | C6 | 0.7° | 0.5° |
| C8 | C14 | C15 | C16 | 0.0° | 0.3° |
| C8 | C14 | C15 | H13 | 180.0° | 179.8° |
| C14 | C8 | C7 | H7 | 179.3° | 179.7° |
| C7 | C8 | C14 | C15 | 0.2° | 0.5° |
| C8 | C7 | C6 | H7 | 180.0° | 179.8° |
| C8 | C7 | C6 | C16 | 0.9° | 0.2° |
| C8 | C7 | C6 | C5 | 179.9° | 179.8° |
| C7 | C8 | C14 | H12 | 179.8° | 179.7° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C6 | 0.3° | 0.0° |
| C14 | C15 | C16 | N2 | 179.9° | 180.0° |
| C7 | C6 | C16 | C15 | 0.7° | 0.0° |
| C7 | C6 | C16 | C5 | 179.4° | 180.0° |
| C7 | C6 | C16 | N2 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 178.8° | 180.0° |
| C7 | C6 | C5 | H6 | 1.2° | 0.0° |
| C15 | C16 | C6 | N2 | 179.7° | 180.0° |
| C15 | C16 | C6 | C5 | 179.9° | 180.0° |
| C15 | C16 | N2 | C4 | 179.6° | 180.0° |
| C15 | C16 | N2 | C17 | 0.0° | 0.0° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C16 | N2 | C4 | 0.8° | 0.0° |
| C6 | C16 | N2 | C17 | 179.7° | 180.0° |
| C6 | C16 | C15 | H13 | 179.8° | 179.9° |
| C16 | C6 | C5 | H6 | 179.6° | 180.0° |
| C16 | C6 | C7 | H7 | 179.1° | 180.0° |
| C5 | C6 | C16 | N2 | 0.2° | 0.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | N2 | 0.9° | 0.0° |
| C6 | C5 | C4 | C3 | 179.6° | 180.0° |
| C5 | C6 | C7 | H7 | 0.1° | 0.0° |
| C16 | N2 | C4 | C5 | 1.0° | 0.0° |
| C16 | N2 | C4 | C17 | 179.5° | 180.0° |
| C16 | N2 | C4 | C3 | 179.7° | 180.0° |
| C16 | N2 | C17 | C18 | 70.8° | 90.0° |
| N2 | C16 | C15 | H13 | 0.1° | 0.0° |
| C16 | N2 | C17 | H15 | 49.3° | 30.0° |
| C16 | N2 | C17 | H14 | 169.1° | 150.0° |
| C5 | C4 | N2 | C3 | 178.7° | 180.0° |
| C5 | C4 | N2 | C17 | 179.4° | 180.0° |
| C5 | C4 | C3 | O1 | 18.9° | 179.9° |
| C5 | C4 | C3 | O2 | 159.0° | 0.1° |
| C4 | N2 | C17 | C18 | 109.8° | 90.0° |
| N2 | C4 | C3 | O1 | 159.5° | 0.0° |
| N2 | C4 | C3 | O2 | 22.6° | 180.0° |
| C4 | N2 | C17 | H15 | 130.1° | 150.0° |
| C4 | N2 | C17 | H14 | 10.3° | 30.0° |
| N2 | C4 | C5 | H6 | 179.1° | 180.0° |
| C17 | N2 | C4 | C3 | 0.8° | 0.0° |
| N2 | C17 | C18 | H15 | 120.1° | 120.0° |
| N2 | C17 | C18 | H14 | 120.1° | 120.0° |
| N2 | C17 | C18 | C19 | 165.1° | 175.0° |
| N2 | C17 | C18 | C22 | 77.3° | 67.8° |
| N2 | C17 | H15 | H14 | 119.6° | 120.0° |
| N2 | C17 | C18 | H16 | 44.6° | 53.6° |
| C4 | C3 | O1 | O2 | 178.0° | 180.0° |
| C4 | C3 | O1 | C2 | 176.8° | 180.0° |
| C3 | C4 | C5 | H6 | 0.5° | 0.1° |
| C17 | C18 | C19 | C22 | 125.0° | 119.3° |
| C17 | C18 | C19 | H16 | 120.7° | 121.4° |
| C17 | C18 | C22 | H16 | 122.0° | 121.4° |
| C17 | C18 | C19 | C20 | 125.7° | 119.2° |
| C17 | C18 | C22 | C21 | 94.8° | 142.9° |
| C18 | C17 | H15 | H14 | 119.6° | 120.0° |
| C17 | C18 | C19 | H17 | 115.0° | 121.4° |
| C17 | C18 | C19 | H18 | 6.3° | 0.0° |
| C17 | C18 | C22 | H23 | 24.5° | 24.3° |
| C17 | C18 | C22 | H24 | 145.9° | 98.5° |
| C19 | C18 | C22 | H16 | 114.2° | 119.3° |
| C18 | C19 | C20 | H17 | 119.4° | 119.3° |
| C18 | C19 | C20 | H18 | 119.4° | 119.3° |
| C19 | C18 | C22 | C21 | 29.0° | 23.6° |
| C18 | C19 | C20 | C21 | 30.6° | 23.6° |
| C19 | C18 | C17 | H15 | 45.0° | 65.0° |
| C19 | C18 | C17 | H14 | 74.8° | 55.0° |
| C18 | C19 | H17 | H18 | 121.8° | 121.4° |
| C18 | C19 | C20 | H20 | 88.5° | 142.2° |
| C18 | C19 | C20 | H19 | 149.7° | 95.0° |
| C19 | C18 | C22 | H23 | 148.3° | 95.0° |
| C19 | C18 | C22 | H24 | 90.2° | 142.2° |
| C22 | C18 | C19 | C20 | 0.6° | 0.0° |
| C18 | C22 | C21 | H23 | 119.3° | 118.7° |
| C18 | C22 | C21 | H24 | 119.3° | 118.6° |
| C18 | C22 | C21 | C20 | 47.9° | 38.0° |
| C22 | C18 | C17 | H15 | 162.6° | 52.2° |
| C22 | C18 | C17 | H14 | 42.9° | 172.1° |
| C22 | C18 | C19 | H17 | 120.0° | 119.3° |
| C22 | C18 | C19 | H18 | 118.7° | 119.3° |
| C18 | C22 | C21 | H21 | 70.3° | 80.3° |
| C18 | C22 | C21 | H22 | 166.1° | 156.3° |
| C18 | C22 | H23 | H24 | 122.2° | 122.7° |
| C19 | C20 | C21 | C22 | 47.5° | 38.0° |
| C19 | C20 | C21 | H20 | 119.1° | 118.6° |
| C19 | C20 | C21 | H19 | 119.0° | 118.7° |
| C20 | C19 | C18 | H16 | 113.7° | 119.4° |
| C20 | C19 | H17 | H18 | 121.8° | 121.4° |
| C19 | C20 | H20 | H19 | 122.7° | 122.7° |
| C19 | C20 | C21 | H21 | 70.7° | 80.4° |
| C19 | C20 | C21 | H22 | 165.7° | 156.5° |
| C3 | O1 | C2 | C1 | 74.0° | 180.0° |
| C3 | O1 | C2 | H5 | 166.1° | 60.0° |
| C3 | O1 | C2 | H4 | 45.8° | 60.1° |
| O2 | C3 | O1 | C2 | 1.2° | 0.0° |
| C22 | C21 | C20 | H21 | 118.2° | 118.4° |
| C22 | C21 | C20 | H22 | 118.2° | 118.5° |
| C21 | C22 | C18 | H16 | 143.2° | 95.7° |
| C22 | C21 | C20 | H20 | 71.6° | 156.6° |
| C22 | C21 | C20 | H19 | 166.5° | 80.7° |
| C22 | C21 | H21 | H22 | 125.1° | 123.5° |
| C21 | C22 | H23 | H24 | 122.2° | 122.6° |
| O1 | C2 | C1 | H5 | 119.8° | 120.0° |
| O1 | C2 | C1 | H4 | 119.8° | 120.0° |
| O1 | C2 | C1 | H1 | 180.0° | 60.0° |
| O1 | C2 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C1 | H2 | 60.0° | 60.0° |
| O1 | C2 | H5 | H4 | 120.5° | 120.0° |
| C21 | C20 | C19 | H17 | 150.0° | 95.7° |
| C21 | C20 | C19 | H18 | 88.8° | 142.9° |
| C21 | C20 | H20 | H19 | 122.7° | 122.6° |
| C20 | C21 | H21 | H22 | 125.1° | 123.2° |
| C20 | C21 | C22 | H23 | 167.1° | 80.7° |
| C20 | C21 | C22 | H24 | 71.4° | 156.6° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 120.5° | 120.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.1° |
| H1 | C1 | C2 | H5 | 60.2° | 180.0° |
| H1 | C1 | C2 | H4 | 60.2° | 60.0° |
| H3 | C1 | C2 | H5 | 179.8° | 60.0° |
| H3 | C1 | C2 | H4 | 59.8° | 60.0° |
| H2 | C1 | C2 | H5 | 59.8° | 60.0° |
| H2 | C1 | C2 | H4 | 179.8° | 180.0° |
| H8 | C10 | C11 | H9 | 1.7° | 0.3° |
| H10 | C12 | C13 | H11 | 1.1° | 0.0° |
| H12 | C14 | C15 | H13 | 0.0° | 0.0° |
| H15 | C17 | C18 | H16 | 75.5° | 173.6° |
| H14 | C17 | C18 | H16 | 164.7° | 66.4° |
| H16 | C18 | C19 | H17 | 5.7° | 0.0° |
| H16 | C18 | C19 | H18 | 127.0° | 121.4° |
| H16 | C18 | C22 | H23 | 97.5° | 145.7° |
| H16 | C18 | C22 | H24 | 24.0° | 22.9° |
| H17 | C19 | C20 | H20 | 30.9° | 22.9° |
| H17 | C19 | C20 | H19 | 90.9° | 145.6° |
| H18 | C19 | C20 | H20 | 152.1° | 98.5° |
| H18 | C19 | C20 | H19 | 30.3° | 24.2° |
| H20 | C20 | C21 | H21 | 170.3° | 38.2° |
| H20 | C20 | C21 | H22 | 46.6° | 84.9° |
| H19 | C20 | C21 | H21 | 48.4° | 160.9° |
| H19 | C20 | C21 | H22 | 75.3° | 37.8° |
| H21 | C21 | C22 | H23 | 49.0° | 161.0° |
| H21 | C21 | C22 | H24 | 170.4° | 38.3° |
| H22 | C21 | C22 | H23 | 74.7° | 37.6° |
| H22 | C21 | C22 | H24 | 46.8° | 85.1° |
