EWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C8 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C10 | sing | 1.51Å | 1.49Å | |
| C8 | N7 | sing | 1.35Å | 1.44Å | |
| O6 | C2 | doub | 1.21Å | 1.21Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | OAP | sing | 1.34Å | 1.36Å | |
| N7 | C1 | sing | 1.46Å | 1.48Å | |
| C1 | C5 | sing | 1.54Å | 1.54Å | |
| OAP | C4 | sing | 1.46Å | 1.40Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | C10 | 121.3° | 120.0° |
| O9 | C8 | N7 | 119.7° | 120.0° |
| C15 | C14 | C13 | 114.2° | 109.5° |
| C14 | C15 | C16 | 111.6° | 109.5° |
| C15 | C14 | H13 | 108.3° | 109.5° |
| C15 | C14 | H14 | 108.3° | 109.5° |
| C14 | C15 | H15 | 108.9° | 109.4° |
| C14 | C15 | H16 | 108.9° | 109.5° |
| C14 | C13 | C11 | 112.5° | 109.5° |
| C14 | C13 | H11 | 108.7° | 109.5° |
| C14 | C13 | H12 | 108.7° | 109.5° |
| C13 | C14 | H13 | 108.3° | 109.4° |
| C13 | C14 | H14 | 108.3° | 109.5° |
| C15 | C16 | C17 | 114.7° | 109.5° |
| C16 | C15 | H15 | 108.9° | 109.5° |
| C16 | C15 | H16 | 108.9° | 109.5° |
| C15 | C16 | H17 | 108.2° | 109.4° |
| C15 | C16 | H18 | 108.1° | 109.5° |
| C16 | C17 | C18 | 111.8° | 109.5° |
| C17 | C16 | H17 | 108.1° | 109.5° |
| C17 | C16 | H18 | 108.2° | 109.5° |
| C16 | C17 | H19 | 108.9° | 109.4° |
| C16 | C17 | H20 | 108.9° | 109.5° |
| C13 | C11 | C10 | 112.8° | 109.5° |
| C13 | C11 | H9 | 108.6° | 109.5° |
| C13 | C11 | H10 | 108.6° | 109.5° |
| C11 | C13 | H11 | 108.7° | 109.4° |
| C11 | C13 | H12 | 108.7° | 109.4° |
| C11 | C10 | C8 | 111.9° | 109.5° |
| C11 | C10 | H7 | 108.9° | 109.5° |
| C11 | C10 | H8 | 108.9° | 109.5° |
| C10 | C11 | H9 | 108.6° | 109.4° |
| C10 | C11 | H10 | 108.6° | 109.5° |
| C10 | C8 | N7 | 119.0° | 120.0° |
| C8 | C10 | H7 | 108.8° | 109.5° |
| C8 | C10 | H8 | 108.8° | 109.4° |
| C8 | N7 | C1 | 122.4° | 120.0° |
| C8 | N7 | H1 | 118.8° | 120.0° |
| O6 | C2 | C1 | 129.4° | 125.9° |
| O6 | C2 | OAP | 118.4° | 126.0° |
| C17 | C18 | C19 | 113.2° | 109.5° |
| C18 | C17 | H19 | 108.9° | 109.5° |
| C18 | C17 | H20 | 108.9° | 109.5° |
| C17 | C18 | H21 | 108.5° | 109.5° |
| C17 | C18 | H22 | 108.5° | 109.5° |
| C18 | C19 | C20 | 112.3° | 109.5° |
| C19 | C18 | H21 | 108.5° | 109.5° |
| C19 | C18 | H22 | 108.5° | 109.4° |
| C18 | C19 | H23 | 108.8° | 109.5° |
| C18 | C19 | H24 | 108.8° | 109.4° |
| C1 | C2 | OAP | 112.1° | 108.1° |
| C2 | C1 | N7 | 112.4° | 110.5° |
| C2 | C1 | C5 | 96.7° | 104.6° |
| C2 | C1 | H2 | 110.4° | 110.5° |
| C2 | OAP | C4 | 109.1° | 108.4° |
| N7 | C1 | C5 | 115.0° | 110.4° |
| C1 | N7 | H1 | 118.8° | 120.0° |
| N7 | C1 | H2 | 111.2° | 110.4° |
| C1 | C5 | C4 | 103.8° | 103.1° |
| C5 | C1 | H2 | 110.4° | 110.4° |
| C1 | C5 | H3 | 110.8° | 110.7° |
| C1 | C5 | H4 | 110.9° | 110.7° |
| OAP | C4 | C5 | 106.2° | 105.0° |
| OAP | C4 | H5 | 110.3° | 110.3° |
| OAP | C4 | H6 | 110.3° | 110.4° |
| C19 | C20 | C21 | 108.8° | 109.5° |
| C20 | C19 | H23 | 108.8° | 109.5° |
| C20 | C19 | H24 | 108.8° | 109.4° |
| C19 | C20 | H25 | 109.6° | 109.5° |
| C19 | C20 | H26 | 109.6° | 109.4° |
| C21 | C20 | H25 | 109.7° | 109.5° |
| C21 | C20 | H26 | 109.6° | 109.4° |
| C20 | C21 | H27 | 109.5° | 109.5° |
| C20 | C21 | H28 | 109.5° | 109.4° |
| C20 | C21 | H29 | 109.5° | 109.4° |
| C4 | C5 | H3 | 110.8° | 110.7° |
| C4 | C5 | H4 | 110.9° | 110.8° |
| C5 | C4 | H5 | 110.3° | 110.3° |
| C5 | C4 | H6 | 110.3° | 110.4° |
| H3 | C5 | H4 | 109.5° | 110.6° |
| H5 | C4 | H6 | 109.5° | 110.3° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| H21 | C18 | H22 | 109.5° | 109.4° |
| H23 | C19 | H24 | 109.5° | 109.4° |
| H25 | C20 | H26 | 109.5° | 109.4° |
| H27 | C21 | H28 | 109.5° | 109.4° |
| H27 | C21 | H29 | 109.4° | 109.5° |
| H28 | C21 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | C10 | C11 | 78.3° | 0.0° |
| O9 | C8 | C10 | N7 | 179.1° | 179.7° |
| O9 | C8 | N7 | C1 | 0.7° | 0.0° |
| O9 | C8 | N7 | H1 | 179.3° | 180.0° |
| O9 | C8 | C10 | H7 | 42.0° | 120.0° |
| O9 | C8 | C10 | H8 | 161.3° | 120.1° |
| C15 | C14 | C13 | H13 | 120.7° | 120.0° |
| C15 | C14 | C13 | H14 | 120.7° | 120.0° |
| C14 | C15 | C16 | H15 | 120.3° | 120.0° |
| C14 | C15 | C16 | H16 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 143.1° | 180.0° |
| C15 | C14 | C13 | C11 | 177.5° | 180.0° |
| C15 | C14 | C13 | H11 | 57.0° | 60.0° |
| C15 | C14 | C13 | H12 | 62.0° | 60.0° |
| C15 | C14 | H13 | H14 | 117.8° | 120.0° |
| C14 | C15 | H15 | H16 | 119.0° | 120.0° |
| C14 | C15 | C16 | H17 | 22.3° | 60.0° |
| C14 | C15 | C16 | H18 | 96.2° | 60.0° |
| C13 | C14 | C15 | C16 | 161.6° | 180.0° |
| C14 | C13 | C11 | H11 | 120.4° | 120.0° |
| C14 | C13 | C11 | H12 | 120.4° | 120.0° |
| C14 | C13 | C11 | C10 | 60.4° | 180.0° |
| C14 | C13 | C11 | H9 | 179.1° | 60.0° |
| C14 | C13 | C11 | H10 | 60.1° | 60.0° |
| C14 | C13 | H11 | H12 | 118.6° | 120.1° |
| C13 | C14 | H13 | H14 | 117.9° | 120.0° |
| C13 | C14 | C15 | H15 | 78.1° | 60.0° |
| C13 | C14 | C15 | H16 | 41.3° | 60.0° |
| C15 | C16 | C17 | H17 | 120.8° | 120.0° |
| C15 | C16 | C17 | H18 | 120.7° | 120.0° |
| C15 | C16 | C17 | C18 | 156.3° | 180.0° |
| C16 | C15 | C14 | H13 | 77.7° | 60.0° |
| C16 | C15 | C14 | H14 | 40.9° | 60.0° |
| C16 | C15 | H15 | H16 | 119.0° | 120.0° |
| C15 | C16 | H17 | H18 | 117.6° | 120.0° |
| C15 | C16 | C17 | H19 | 83.4° | 60.0° |
| C15 | C16 | C17 | H20 | 36.0° | 59.9° |
| C16 | C17 | C18 | H19 | 120.3° | 119.9° |
| C16 | C17 | C18 | H20 | 120.3° | 120.1° |
| C16 | C17 | C18 | C19 | 147.2° | 179.9° |
| C17 | C16 | C15 | H15 | 96.6° | 60.1° |
| C17 | C16 | C15 | H16 | 22.7° | 60.0° |
| C17 | C16 | H17 | H18 | 117.6° | 120.0° |
| C16 | C17 | H19 | H20 | 118.9° | 120.0° |
| C16 | C17 | C18 | H21 | 26.6° | 60.0° |
| C16 | C17 | C18 | H22 | 92.3° | 60.0° |
| C13 | C11 | C10 | H9 | 120.5° | 120.0° |
| C13 | C11 | C10 | H10 | 120.5° | 120.0° |
| C13 | C11 | C10 | C8 | 169.8° | 180.0° |
| C13 | C11 | C10 | H7 | 69.9° | 60.0° |
| C13 | C11 | C10 | H8 | 49.4° | 60.0° |
| C13 | C11 | H9 | H10 | 118.5° | 120.0° |
| C11 | C13 | H11 | H12 | 118.6° | 119.9° |
| C11 | C13 | C14 | H13 | 61.8° | 60.0° |
| C11 | C13 | C14 | H14 | 56.8° | 60.0° |
| C11 | C10 | C8 | H7 | 120.4° | 120.0° |
| C11 | C10 | C8 | H8 | 120.4° | 120.0° |
| C11 | C10 | C8 | N7 | 100.7° | 179.7° |
| C11 | C10 | H7 | H8 | 118.9° | 120.1° |
| C10 | C11 | H9 | H10 | 118.4° | 120.0° |
| C10 | C11 | C13 | H11 | 60.1° | 60.0° |
| C10 | C11 | C13 | H12 | 179.2° | 60.0° |
| C10 | C8 | N7 | C1 | 179.8° | 179.8° |
| C10 | C8 | N7 | H1 | 0.3° | 0.3° |
| C8 | C10 | H7 | H8 | 118.9° | 119.9° |
| C8 | C10 | C11 | H9 | 49.3° | 60.0° |
| C8 | C10 | C11 | H10 | 69.7° | 60.0° |
| C8 | N7 | C1 | C2 | 92.3° | 89.8° |
| C8 | N7 | C1 | H1 | 180.0° | 179.9° |
| C8 | N7 | C1 | C5 | 158.4° | 155.0° |
| C8 | N7 | C1 | H2 | 32.1° | 32.7° |
| N7 | C8 | C10 | H7 | 138.9° | 60.2° |
| N7 | C8 | C10 | H8 | 19.6° | 59.7° |
| O6 | C2 | C1 | OAP | 179.9° | 179.9° |
| O6 | C2 | C1 | N7 | 30.4° | 40.7° |
| O6 | C2 | C1 | C5 | 151.0° | 159.5° |
| O6 | C2 | OAP | C4 | 167.6° | 146.6° |
| O6 | C2 | C1 | H2 | 94.4° | 81.7° |
| C17 | C18 | C19 | H21 | 120.5° | 120.1° |
| C17 | C18 | C19 | H22 | 120.6° | 120.0° |
| C17 | C18 | C19 | C20 | 145.5° | 180.0° |
| C18 | C17 | C16 | H17 | 35.6° | 60.0° |
| C18 | C17 | C16 | H18 | 82.9° | 60.0° |
| C18 | C17 | H19 | H20 | 118.9° | 120.0° |
| C17 | C18 | H21 | H22 | 118.3° | 120.0° |
| C17 | C18 | C19 | H23 | 94.1° | 59.9° |
| C17 | C18 | C19 | H24 | 25.1° | 60.0° |
| C18 | C19 | C20 | H23 | 120.4° | 120.1° |
| C18 | C19 | C20 | H24 | 120.4° | 120.0° |
| C18 | C19 | C20 | C21 | 118.8° | 180.0° |
| C19 | C18 | C17 | H19 | 92.5° | 60.0° |
| C19 | C18 | C17 | H20 | 26.9° | 60.0° |
| C19 | C18 | H21 | H22 | 118.3° | 120.0° |
| C18 | C19 | H23 | H24 | 118.7° | 120.0° |
| C18 | C19 | C20 | H25 | 1.1° | 59.9° |
| C18 | C19 | C20 | H26 | 121.3° | 60.0° |
| C2 | C1 | N7 | C5 | 109.3° | 115.2° |
| C2 | C1 | N7 | H2 | 124.3° | 122.5° |
| C2 | C1 | C5 | H2 | 114.7° | 118.9° |
| C1 | C2 | OAP | C4 | 12.4° | 33.3° |
| C2 | C1 | C5 | C4 | 32.7° | 0.3° |
| C2 | C1 | N7 | H1 | 87.8° | 90.2° |
| C2 | C1 | C5 | H3 | 151.7° | 118.8° |
| C2 | C1 | C5 | H4 | 86.4° | 118.2° |
| OAP | C2 | C1 | N7 | 149.5° | 139.2° |
| OAP | C2 | C1 | C5 | 29.0° | 20.3° |
| C2 | OAP | C4 | C5 | 10.8° | 32.5° |
| OAP | C2 | C1 | H2 | 85.7° | 98.4° |
| C2 | OAP | C4 | H5 | 130.3° | 151.3° |
| C2 | OAP | C4 | H6 | 108.7° | 86.5° |
| N7 | C1 | C5 | H2 | 126.8° | 122.3° |
| N7 | C1 | C5 | C4 | 151.2° | 119.2° |
| N7 | C1 | C5 | H3 | 89.7° | 122.4° |
| N7 | C1 | C5 | H4 | 32.1° | 0.6° |
| C1 | C5 | C4 | OAP | 29.1° | 17.8° |
| C1 | C5 | C4 | H3 | 119.1° | 118.5° |
| C1 | C5 | C4 | H4 | 119.1° | 118.5° |
| C5 | C1 | N7 | H1 | 21.5° | 25.0° |
| C1 | C5 | H3 | H4 | 122.6° | 123.1° |
| C1 | C5 | C4 | H5 | 148.6° | 136.7° |
| C1 | C5 | C4 | H6 | 90.4° | 101.2° |
| OAP | C4 | C5 | H5 | 119.5° | 118.9° |
| OAP | C4 | C5 | H6 | 119.5° | 119.0° |
| OAP | C4 | C5 | H3 | 148.2° | 100.6° |
| OAP | C4 | C5 | H4 | 90.0° | 136.3° |
| OAP | C4 | H5 | H6 | 121.5° | 122.3° |
| C19 | C20 | C21 | H25 | 119.9° | 120.1° |
| C19 | C20 | C21 | H26 | 119.9° | 120.0° |
| C20 | C19 | C18 | H21 | 24.9° | 59.9° |
| C20 | C19 | C18 | H22 | 93.9° | 60.0° |
| C20 | C19 | H23 | H24 | 118.7° | 120.0° |
| C19 | C20 | H25 | H26 | 120.3° | 119.9° |
| C19 | C20 | C21 | H27 | 180.0° | 59.9° |
| C19 | C20 | C21 | H28 | 60.0° | 60.0° |
| C19 | C20 | C21 | H29 | 60.0° | 180.0° |
| C21 | C20 | C19 | H23 | 120.8° | 59.9° |
| C21 | C20 | C19 | H24 | 1.7° | 60.0° |
| C21 | C20 | H25 | H26 | 120.3° | 120.0° |
| C20 | C21 | H27 | H28 | 120.0° | 120.0° |
| C20 | C21 | H27 | H29 | 120.0° | 120.0° |
| C20 | C21 | H28 | H29 | 120.0° | 120.0° |
| C4 | C5 | C1 | H2 | 82.0° | 118.5° |
| C4 | C5 | H3 | H4 | 122.6° | 123.2° |
| C5 | C4 | H5 | H6 | 121.5° | 122.1° |
| H1 | N7 | C1 | H2 | 147.9° | 147.3° |
| H2 | C1 | C5 | H3 | 37.1° | 0.1° |
| H2 | C1 | C5 | H4 | 158.9° | 122.9° |
| H3 | C5 | C4 | H5 | 92.3° | 18.3° |
| H3 | C5 | C4 | H6 | 28.7° | 140.4° |
| H4 | C5 | C4 | H5 | 29.5° | 104.8° |
| H4 | C5 | C4 | H6 | 150.5° | 17.3° |
| H7 | C10 | C11 | H9 | 169.6° | 180.0° |
| H7 | C10 | C11 | H10 | 50.6° | 60.0° |
| H8 | C10 | C11 | H9 | 71.1° | 60.0° |
| H8 | C10 | C11 | H10 | 169.9° | 180.0° |
| H9 | C11 | C13 | H11 | 60.4° | 180.0° |
| H9 | C11 | C13 | H12 | 58.7° | 60.0° |
| H10 | C11 | C13 | H11 | 179.4° | 60.0° |
| H10 | C11 | C13 | H12 | 60.3° | 180.0° |
| H11 | C13 | C14 | H13 | 177.7° | 180.0° |
| H11 | C13 | C14 | H14 | 63.7° | 60.0° |
| H12 | C13 | C14 | H13 | 58.7° | 60.0° |
| H12 | C13 | C14 | H14 | 177.3° | 180.0° |
| H13 | C14 | C15 | H15 | 42.6° | 180.0° |
| H13 | C14 | C15 | H16 | 161.9° | 60.0° |
| H14 | C14 | C15 | H15 | 161.2° | 60.0° |
| H14 | C14 | C15 | H16 | 79.5° | 180.0° |
| H15 | C15 | C16 | H17 | 142.6° | 180.0° |
| H15 | C15 | C16 | H18 | 24.1° | 60.0° |
| H16 | C15 | C16 | H17 | 98.0° | 60.0° |
| H16 | C15 | C16 | H18 | 143.5° | 180.0° |
| H17 | C16 | C17 | H19 | 155.9° | 180.0° |
| H17 | C16 | C17 | H20 | 84.8° | 60.0° |
| H18 | C16 | C17 | H19 | 37.4° | 60.0° |
| H18 | C16 | C17 | H20 | 156.7° | 180.0° |
| H19 | C17 | C18 | H21 | 147.0° | 180.0° |
| H19 | C17 | C18 | H22 | 28.1° | 60.0° |
| H20 | C17 | C18 | H21 | 93.7° | 60.1° |
| H20 | C17 | C18 | H22 | 147.4° | 180.0° |
| H21 | C18 | C19 | H23 | 145.3° | NaN° |
| H21 | C18 | C19 | H24 | 95.5° | 60.0° |
| H22 | C18 | C19 | H23 | 26.4° | 60.0° |
| H22 | C18 | C19 | H24 | 145.6° | 180.0° |
| H23 | C19 | C20 | H25 | 119.3° | 180.0° |
| H23 | C19 | C20 | H26 | 0.9° | 60.0° |
| H24 | C19 | C20 | H25 | 121.6° | 60.1° |
| H24 | C19 | C20 | H26 | 118.3° | NaN° |
| H25 | C20 | C21 | H27 | 60.1° | 180.0° |
| H25 | C20 | C21 | H28 | 179.9° | 60.0° |
| H25 | C20 | C21 | H29 | 59.9° | 59.9° |
| H26 | C20 | C21 | H27 | 60.1° | 60.0° |
| H26 | C20 | C21 | H28 | 59.9° | 180.0° |
| H26 | C20 | C21 | H29 | 179.9° | 60.0° |
| H27 | C21 | H28 | H29 | 120.0° | 120.1° |
