E75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C7 | N4 | sing | 1.46Å | 1.46Å | |
| C7 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N4 | C4 | sing | 1.38Å | 1.34Å | |
| C14 | C13 | sing | 1.51Å | 1.48Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C13 | C2 | doub | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C3 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.44Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.30Å | Aromatic |
| C1 | C15 | sing | 1.48Å | 1.47Å | |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C10 | C9 | 109.1° | 109.5° |
| O2 | C10 | C11 | 110.4° | 109.5° |
| C10 | O2 | H10 | 109.5° | 114.0° |
| O2 | C10 | H9 | 109.4° | 109.5° |
| C8 | C9 | C10 | 111.3° | 109.5° |
| C9 | C8 | C7 | 112.1° | 109.5° |
| C8 | C9 | H8 | 109.0° | 109.4° |
| C8 | C9 | H7 | 109.0° | 109.5° |
| C9 | C8 | H6 | 108.8° | 109.5° |
| C9 | C8 | H5 | 108.8° | 109.5° |
| C9 | C10 | C11 | 111.2° | 109.4° |
| C9 | C10 | H9 | 108.3° | 109.5° |
| C10 | C9 | H8 | 109.0° | 109.5° |
| C10 | C9 | H7 | 109.0° | 109.4° |
| C8 | C7 | N4 | 110.9° | 109.5° |
| C8 | C7 | C12 | 111.0° | 109.5° |
| C7 | C8 | H6 | 108.8° | 109.5° |
| C7 | C8 | H5 | 108.8° | 109.4° |
| C8 | C7 | H4 | 107.9° | 109.5° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C11 | C10 | H9 | 108.3° | 109.4° |
| C10 | C11 | H12 | 108.8° | 109.5° |
| C10 | C11 | H11 | 108.8° | 109.5° |
| N4 | C7 | C12 | 110.4° | 109.5° |
| C7 | N4 | C4 | 124.0° | 120.0° |
| N4 | C7 | H4 | 108.6° | 109.4° |
| C7 | N4 | H3 | 105.7° | 120.0° |
| C7 | C12 | C11 | 112.0° | 109.4° |
| C7 | C12 | H14 | 108.8° | 109.5° |
| C7 | C12 | H13 | 108.8° | 109.5° |
| C12 | C7 | H4 | 107.9° | 109.5° |
| C12 | C11 | H12 | 108.8° | 109.4° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C11 | C12 | H14 | 108.9° | 109.5° |
| C11 | C12 | H13 | 108.8° | 109.4° |
| N4 | C4 | N3 | 118.1° | 119.1° |
| N4 | C4 | N2 | 116.0° | 119.2° |
| C4 | N4 | H3 | 105.7° | 119.9° |
| C14 | C13 | O1 | 116.1° | 126.7° |
| C14 | C13 | C2 | 134.2° | 126.7° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.4° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| N3 | C4 | N2 | 125.2° | 121.7° |
| C4 | N3 | C5 | 115.5° | 121.0° |
| C4 | N2 | C3 | 117.3° | 120.6° |
| N3 | C5 | C6 | 124.3° | 119.3° |
| N3 | C5 | H1 | 117.8° | 120.4° |
| N2 | C3 | C2 | 112.5° | 120.5° |
| N2 | C3 | C6 | 122.7° | 119.0° |
| O1 | C13 | C2 | 109.7° | 106.6° |
| C13 | O1 | N1 | 108.9° | 113.3° |
| C13 | C2 | C3 | 127.5° | 128.5° |
| C13 | C2 | C1 | 104.1° | 102.9° |
| C5 | C6 | C3 | 114.8° | 118.4° |
| C6 | C5 | H1 | 117.8° | 120.3° |
| C5 | C6 | H2 | 122.6° | 120.8° |
| C2 | C3 | C6 | 124.7° | 120.5° |
| C3 | C2 | C1 | 128.4° | 128.6° |
| C3 | C6 | H2 | 122.6° | 120.8° |
| O1 | N1 | C1 | 105.6° | 112.0° |
| C2 | C1 | N1 | 111.7° | 105.2° |
| C2 | C1 | C15 | 129.2° | 127.4° |
| N1 | C1 | C15 | 119.2° | 127.4° |
| C1 | C15 | C20 | 120.6° | 120.1° |
| C1 | C15 | C16 | 120.5° | 120.1° |
| C20 | C15 | C16 | 118.8° | 119.7° |
| C15 | C20 | C19 | 120.3° | 119.9° |
| C15 | C20 | H22 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.4° | 119.9° |
| C15 | C16 | H18 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.1° |
| C19 | C20 | H22 | 119.8° | 120.1° |
| C20 | C19 | H21 | 119.9° | 119.9° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C16 | C17 | H19 | 119.8° | 119.9° |
| C17 | C16 | H18 | 119.8° | 120.1° |
| C19 | C18 | C17 | 119.8° | 120.2° |
| C18 | C19 | H21 | 119.9° | 120.0° |
| C19 | C18 | H20 | 120.1° | 119.8° |
| C17 | C18 | H20 | 120.1° | 119.9° |
| C18 | C17 | H19 | 119.8° | 119.9° |
| H8 | C9 | H7 | 109.5° | 109.5° |
| H6 | C8 | H5 | 109.5° | 109.5° |
| H12 | C11 | H11 | 109.5° | 109.4° |
| H14 | C12 | H13 | 109.4° | 109.5° |
| H16 | C14 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C9 | C8 | 67.4° | 180.0° |
| O2 | C10 | C9 | C11 | 122.0° | 120.0° |
| O2 | C10 | C9 | H9 | 119.1° | 120.1° |
| O2 | C10 | C11 | H9 | 119.8° | 120.0° |
| O2 | C10 | C11 | C12 | 120.8° | 180.0° |
| O2 | C10 | C9 | H8 | 172.3° | 60.0° |
| O2 | C10 | C9 | H7 | 52.9° | 60.0° |
| O2 | C10 | C11 | H12 | 118.8° | 60.0° |
| O2 | C10 | C11 | H11 | 0.4° | 60.0° |
| C8 | C9 | C10 | H8 | 120.3° | 120.0° |
| C8 | C9 | C10 | H7 | 120.3° | 120.0° |
| C9 | C8 | C7 | H6 | 120.4° | 120.0° |
| C9 | C8 | C7 | H5 | 120.4° | 120.0° |
| C8 | C9 | C10 | C11 | 54.6° | 60.0° |
| C9 | C8 | C7 | N4 | 121.9° | 180.0° |
| C9 | C8 | C7 | C12 | 1.2° | 60.0° |
| C8 | C9 | C10 | H9 | 173.5° | 59.9° |
| C8 | C9 | H8 | H7 | 119.1° | 120.0° |
| C9 | C8 | H6 | H5 | 118.8° | 120.1° |
| C9 | C8 | C7 | H4 | 119.3° | 60.1° |
| C10 | C9 | C8 | C7 | 55.7° | 60.0° |
| C9 | C10 | C11 | H9 | 118.9° | 120.0° |
| C9 | C10 | C11 | C12 | 0.5° | 60.0° |
| C9 | C10 | O2 | H10 | 180.0° | 60.0° |
| C10 | C9 | H8 | H7 | 119.2° | 120.0° |
| C10 | C9 | C8 | H6 | 64.7° | 180.0° |
| C10 | C9 | C8 | H5 | 176.1° | 60.0° |
| C9 | C10 | C11 | H12 | 119.9° | 180.0° |
| C9 | C10 | C11 | H11 | 120.9° | 60.1° |
| C8 | C7 | N4 | C12 | 123.4° | 120.0° |
| C8 | C7 | N4 | H4 | 118.5° | 120.0° |
| C8 | C7 | C12 | H4 | 118.1° | 120.0° |
| C8 | C7 | C12 | C11 | 53.0° | 60.0° |
| C8 | C7 | N4 | C4 | 142.0° | 154.9° |
| C7 | C8 | C9 | H8 | 64.6° | 60.0° |
| C7 | C8 | C9 | H7 | 175.9° | 180.0° |
| C7 | C8 | H6 | H5 | 118.8° | 120.0° |
| C8 | C7 | C12 | H14 | 173.4° | 60.0° |
| C8 | C7 | C12 | H13 | 67.4° | 180.0° |
| C8 | C7 | N4 | H3 | 20.0° | 25.0° |
| C10 | C11 | C12 | C7 | 54.1° | 60.0° |
| C10 | C11 | C12 | H12 | 120.4° | 120.0° |
| C10 | C11 | C12 | H11 | 120.4° | 120.1° |
| C11 | C10 | O2 | H10 | 57.5° | 180.0° |
| C11 | C10 | C9 | H8 | 65.7° | 60.0° |
| C11 | C10 | C9 | H7 | 174.9° | 180.0° |
| C10 | C11 | H12 | H11 | 118.8° | 120.0° |
| C10 | C11 | C12 | H14 | 174.5° | 60.0° |
| C10 | C11 | C12 | H13 | 66.3° | 180.0° |
| N4 | C7 | C12 | H4 | 118.5° | 120.0° |
| N4 | C7 | C12 | C11 | 176.4° | 180.0° |
| C7 | N4 | C4 | H3 | 122.0° | 180.0° |
| C7 | N4 | C4 | N3 | 168.5° | 0.0° |
| C7 | N4 | C4 | N2 | 2.9° | 179.7° |
| N4 | C7 | C8 | H6 | 117.7° | 60.0° |
| N4 | C7 | C8 | H5 | 1.5° | 60.0° |
| N4 | C7 | C12 | H14 | 63.2° | 60.0° |
| N4 | C7 | C12 | H13 | 56.0° | 60.0° |
| C7 | C12 | C11 | H14 | 120.4° | 120.0° |
| C7 | C12 | C11 | H13 | 120.4° | 120.0° |
| C12 | C7 | N4 | C4 | 94.5° | 85.0° |
| C12 | C7 | C8 | H6 | 119.2° | 180.0° |
| C12 | C7 | C8 | H5 | 121.6° | 60.0° |
| C7 | C12 | C11 | H12 | 174.5° | 180.0° |
| C7 | C12 | C11 | H11 | 66.3° | 60.0° |
| C7 | C12 | H14 | H13 | 118.8° | 120.1° |
| C12 | C7 | N4 | H3 | 143.5° | 95.0° |
| C12 | C11 | C10 | H9 | 119.4° | 59.9° |
| C12 | C11 | H12 | H11 | 118.8° | 120.0° |
| C11 | C12 | H14 | H13 | 118.9° | 120.0° |
| C11 | C12 | C7 | H4 | 65.1° | 60.0° |
| N4 | C4 | N3 | N2 | 170.6° | 179.7° |
| N4 | C4 | N3 | C5 | 166.6° | 179.9° |
| N4 | C4 | N2 | C3 | 166.1° | 179.9° |
| C4 | N4 | C7 | H4 | 23.6° | 35.0° |
| C14 | C13 | O1 | C2 | 179.2° | 180.0° |
| C14 | C13 | C2 | C3 | 1.6° | 0.1° |
| C14 | C13 | O1 | N1 | 178.9° | 180.0° |
| C14 | C13 | C2 | C1 | 178.5° | 179.7° |
| C13 | C14 | H16 | H15 | 120.0° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 120.1° |
| C13 | C14 | H15 | H17 | 120.0° | 120.1° |
| N3 | C4 | N2 | C3 | 4.7° | 0.2° |
| C4 | N3 | C5 | C6 | 1.0° | 0.0° |
| N3 | C4 | N4 | H3 | 46.5° | 180.0° |
| C4 | N3 | C5 | H1 | 179.0° | 180.0° |
| N2 | C4 | N3 | C5 | 4.0° | 0.3° |
| C4 | N2 | C3 | C2 | 174.5° | 179.9° |
| C4 | N2 | C3 | C6 | 2.3° | 0.0° |
| N2 | C4 | N4 | H3 | 124.9° | 0.3° |
| N3 | C5 | C6 | H1 | 180.0° | 180.0° |
| N3 | C5 | C6 | C3 | 1.0° | 0.3° |
| N3 | C5 | C6 | H2 | 179.0° | 180.0° |
| N2 | C3 | C2 | C13 | 30.9° | 179.6° |
| N2 | C3 | C6 | C5 | 0.3° | 0.3° |
| N2 | C3 | C2 | C6 | 176.8° | 179.9° |
| N2 | C3 | C2 | C1 | 149.2° | 0.1° |
| N2 | C3 | C6 | H2 | 179.7° | 180.0° |
| O1 | C13 | C2 | C3 | 179.4° | 180.0° |
| O1 | C13 | C2 | C1 | 0.5° | 0.3° |
| C13 | O1 | N1 | C1 | 0.1° | 0.3° |
| O1 | C13 | C14 | H16 | 0.0° | 0.1° |
| O1 | C13 | C14 | H15 | 120.0° | 120.0° |
| O1 | C13 | C14 | H17 | 120.0° | 120.0° |
| C13 | C2 | C3 | C1 | 179.9° | 179.7° |
| C13 | C2 | C3 | C6 | 145.9° | 0.3° |
| C2 | C13 | O1 | N1 | 0.3° | 0.0° |
| C13 | C2 | C1 | N1 | 0.6° | 0.4° |
| C13 | C2 | C1 | C15 | 179.1° | 179.7° |
| C2 | C13 | C14 | H16 | 178.9° | 180.0° |
| C2 | C13 | C14 | H15 | 59.0° | 60.0° |
| C2 | C13 | C14 | H17 | 61.0° | 60.0° |
| C5 | C6 | C3 | C2 | 176.8° | 179.8° |
| C5 | C6 | C3 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | N1 | 179.3° | 179.8° |
| C3 | C2 | C1 | C15 | 1.0° | 0.0° |
| C2 | C3 | C6 | H2 | 3.3° | 0.1° |
| C6 | C3 | C2 | C1 | 34.0° | 180.0° |
| C3 | C6 | C5 | H1 | 179.0° | 179.7° |
| O1 | N1 | C1 | C2 | 0.4° | 0.5° |
| O1 | N1 | C1 | C15 | 179.3° | 179.7° |
| C2 | C1 | N1 | C15 | 179.7° | 179.8° |
| C2 | C1 | C15 | C20 | 128.6° | 145.0° |
| C2 | C1 | C15 | C16 | 48.0° | 35.3° |
| N1 | C1 | C15 | C20 | 51.8° | 34.9° |
| N1 | C1 | C15 | C16 | 131.6° | 144.9° |
| C1 | C15 | C20 | C16 | 176.7° | 179.8° |
| C1 | C15 | C20 | C19 | 176.1° | 180.0° |
| C1 | C15 | C16 | C17 | 175.5° | 179.7° |
| C1 | C15 | C20 | H22 | 3.9° | 0.0° |
| C1 | C15 | C16 | H18 | 4.5° | 0.0° |
| C15 | C20 | C19 | H22 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 1.2° | 0.5° |
| C15 | C20 | C19 | C18 | 0.6° | 0.1° |
| C15 | C20 | C19 | H21 | 179.5° | 180.0° |
| C20 | C15 | C16 | H18 | 178.8° | 179.7° |
| C16 | C15 | C20 | C19 | 0.5° | 0.2° |
| C15 | C16 | C17 | H18 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.8° | 0.5° |
| C16 | C15 | C20 | H22 | 179.5° | 179.7° |
| C15 | C16 | C17 | H19 | 179.2° | 179.6° |
| C20 | C19 | C18 | H21 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 1.0° | 0.1° |
| C20 | C19 | C18 | H20 | 179.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.2° |
| C16 | C17 | C18 | H19 | 180.0° | 179.8° |
| C16 | C17 | C18 | H20 | 179.7° | 179.8° |
| C19 | C18 | C17 | H20 | 180.0° | 180.0° |
| C18 | C19 | C20 | H22 | 179.4° | 179.9° |
| C19 | C18 | C17 | H19 | 179.6° | 179.9° |
| C17 | C18 | C19 | H21 | 179.0° | 180.0° |
| C18 | C17 | C16 | H18 | 179.2° | 179.7° |
| H10 | O2 | C10 | H9 | 61.6° | 60.0° |
| H9 | C10 | C9 | H8 | 53.3° | 179.9° |
| H9 | C10 | C9 | H7 | 66.2° | 60.1° |
| H9 | C10 | C11 | H12 | 1.0° | 60.0° |
| H9 | C10 | C11 | H11 | 120.2° | 180.0° |
| H8 | C9 | C8 | H6 | 175.0° | 60.0° |
| H8 | C9 | C8 | H5 | 55.8° | 180.0° |
| H7 | C9 | C8 | H6 | 55.6° | 60.0° |
| H7 | C9 | C8 | H5 | 63.7° | 60.0° |
| H6 | C8 | C7 | H4 | 1.1° | 60.0° |
| H5 | C8 | C7 | H4 | 120.3° | 180.0° |
| H12 | C11 | C12 | H14 | 65.1° | 60.0° |
| H12 | C11 | C12 | H13 | 54.1° | 60.0° |
| H11 | C11 | C12 | H14 | 54.1° | 180.0° |
| H11 | C11 | C12 | H13 | 173.3° | 60.0° |
| H14 | C12 | C7 | H4 | 55.3° | 180.0° |
| H13 | C12 | C7 | H4 | 174.5° | 59.9° |
| H4 | C7 | N4 | H3 | 98.4° | 145.0° |
| H1 | C5 | C6 | H2 | 1.0° | 0.0° |
| H16 | C14 | H15 | H17 | 120.0° | 119.9° |
| H22 | C20 | C19 | H21 | 0.6° | 0.0° |
| H21 | C19 | C18 | H20 | 1.0° | 0.0° |
| H20 | C18 | C17 | H19 | 0.3° | 0.1° |
| H19 | C17 | C16 | H18 | 0.8° | 0.1° |
