9W1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C9 | sing | 1.36Å | 1.40Å | |
| C9 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C14 | doub | 1.21Å | 1.23Å | |
| C7 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N6 | sing | 1.40Å | 1.41Å | |
| N5 | C13 | sing | 1.39Å | 1.35Å | |
| C16 | N4 | sing | 1.47Å | 1.44Å | |
| C16 | C15 | sing | 1.54Å | 1.50Å | |
| N6 | C8 | sing | 1.39Å | 1.41Å | |
| C14 | N4 | sing | 1.35Å | 1.39Å | |
| C14 | C10 | sing | 1.48Å | 1.45Å | |
| C13 | C10 | sing | 1.48Å | 1.42Å | Aromatic |
| C13 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| N4 | C17 | sing | 1.47Å | 1.45Å | |
| C8 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.55Å | 1.51Å | |
| C10 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | O2 | sing | 1.21Å | 1.39Å | Aromatic |
| C6 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C18 | sing | 1.51Å | 1.50Å | |
| C11 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.55Å | 1.51Å | |
| N1 | O2 | sing | 1.21Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C19 | sing | 1.51Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | 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 | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O3 | C9 | 114.2° | 117.0° |
| O3 | C20 | H8 | 109.5° | 109.5° |
| O3 | C20 | H9 | 109.5° | 109.5° |
| O3 | C20 | H10 | 109.4° | 109.5° |
| O3 | C9 | C3 | 114.4° | 120.0° |
| O3 | C9 | C4 | 125.8° | 120.0° |
| C3 | C9 | C4 | 119.7° | 120.0° |
| C9 | C3 | C1 | 120.1° | 120.1° |
| C9 | C3 | H13 | 120.0° | 120.0° |
| C9 | C4 | C7 | 120.3° | 119.9° |
| C9 | C4 | H1 | 119.8° | 120.0° |
| C3 | C1 | C2 | 120.1° | 120.1° |
| C3 | C1 | H11 | 120.0° | 119.9° |
| C1 | C3 | H13 | 120.0° | 120.0° |
| C4 | C7 | C2 | 119.3° | 119.9° |
| C4 | C7 | N6 | 119.9° | 120.0° |
| C7 | C4 | H1 | 119.9° | 120.1° |
| C1 | C2 | C7 | 120.5° | 120.1° |
| C2 | C1 | H11 | 120.0° | 120.0° |
| C1 | C2 | H12 | 119.7° | 119.9° |
| O1 | C14 | N4 | 122.4° | 120.0° |
| O1 | C14 | C10 | 117.6° | 120.0° |
| C2 | C7 | N6 | 120.8° | 120.1° |
| C7 | C2 | H12 | 119.8° | 120.0° |
| C7 | N6 | C8 | 129.9° | 120.0° |
| C7 | N6 | H22 | 115.0° | 120.0° |
| N5 | C13 | C10 | 124.0° | 128.8° |
| N5 | C13 | N3 | 126.4° | 128.7° |
| C13 | N5 | H20 | 109.5° | 120.0° |
| C13 | N5 | H21 | 109.5° | 120.0° |
| N4 | C16 | C15 | 105.4° | 107.2° |
| C16 | N4 | C14 | 117.9° | 125.6° |
| C16 | N4 | C17 | 108.2° | 108.7° |
| N4 | C16 | H14 | 110.5° | 109.9° |
| N4 | C16 | H15 | 110.5° | 109.9° |
| C16 | C15 | C18 | 104.0° | 103.0° |
| C16 | C15 | H4 | 110.8° | 110.7° |
| C16 | C15 | H5 | 110.8° | 110.9° |
| C15 | C16 | H14 | 110.5° | 109.8° |
| C15 | C16 | H15 | 110.5° | 109.9° |
| N6 | C8 | C5 | 123.1° | 120.9° |
| N6 | C8 | C6 | 118.9° | 120.9° |
| C8 | N6 | H22 | 115.1° | 120.0° |
| N4 | C14 | C10 | 120.1° | 120.0° |
| C14 | N4 | C17 | 127.0° | 125.7° |
| C14 | C10 | C13 | 127.0° | 128.7° |
| C14 | C10 | N1 | 124.6° | 128.7° |
| C10 | C13 | N3 | 109.6° | 102.5° |
| C13 | C10 | N1 | 108.4° | 102.6° |
| C13 | N3 | O2 | 104.9° | 109.5° |
| N4 | C17 | C18 | 107.6° | 104.8° |
| N4 | C17 | H6 | 109.9° | 110.3° |
| N4 | C17 | H7 | 110.0° | 110.4° |
| C5 | C8 | C6 | 118.0° | 118.3° |
| C8 | C5 | C11 | 119.6° | 119.1° |
| C8 | C5 | H2 | 120.2° | 120.5° |
| C8 | C6 | C12 | 119.1° | 119.1° |
| C8 | C6 | H3 | 120.5° | 120.5° |
| C15 | C18 | C11 | 118.6° | 111.0° |
| C15 | C18 | C17 | 100.2° | 101.6° |
| C18 | C15 | H4 | 110.8° | 110.7° |
| C18 | C15 | H5 | 110.8° | 110.7° |
| C15 | C18 | H16 | 107.6° | 111.0° |
| C10 | N1 | O2 | 105.6° | 109.3° |
| C5 | C11 | C18 | 121.0° | 119.5° |
| C5 | C11 | N2 | 122.6° | 120.8° |
| C11 | C5 | H2 | 120.2° | 120.5° |
| N3 | O2 | N1 | 111.6° | 116.2° |
| C6 | C12 | N2 | 123.4° | 120.8° |
| C6 | C12 | C19 | 118.9° | 119.6° |
| C12 | C6 | H3 | 120.4° | 120.4° |
| C18 | C11 | N2 | 116.3° | 119.6° |
| C11 | C18 | C17 | 114.5° | 111.0° |
| C11 | C18 | H16 | 107.7° | 110.9° |
| C11 | N2 | C12 | 117.3° | 122.0° |
| C18 | C17 | H6 | 110.0° | 110.4° |
| C18 | C17 | H7 | 109.9° | 110.4° |
| C17 | C18 | H16 | 107.6° | 111.0° |
| N2 | C12 | C19 | 117.7° | 119.6° |
| C12 | C19 | H17 | 109.5° | 109.5° |
| C12 | C19 | H18 | 109.5° | 109.5° |
| C12 | C19 | H19 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 110.6° |
| H6 | C17 | H7 | 109.5° | 110.4° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H8 | C20 | H10 | 109.4° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 110.0° |
| H17 | C19 | H18 | 109.4° | 109.4° |
| H17 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H20 | N5 | H21 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O3 | C9 | C3 | 154.4° | 0.0° |
| C20 | O3 | C9 | C4 | 26.4° | 179.4° |
| O3 | C20 | H8 | H9 | 120.0° | 120.0° |
| O3 | C20 | H8 | H10 | 120.0° | 120.1° |
| O3 | C20 | H9 | H10 | 120.0° | 120.0° |
| O3 | C9 | C3 | C4 | 179.2° | 179.4° |
| O3 | C9 | C3 | C1 | 179.5° | 180.0° |
| O3 | C9 | C4 | C7 | 179.5° | 179.5° |
| O3 | C9 | C4 | H1 | 0.6° | 0.3° |
| C9 | O3 | C20 | H8 | 180.0° | 180.0° |
| C9 | O3 | C20 | H9 | 60.0° | 60.0° |
| C9 | O3 | C20 | H10 | 60.0° | 59.9° |
| O3 | C9 | C3 | H13 | 0.5° | 0.9° |
| C9 | C3 | C1 | H13 | 180.0° | 179.1° |
| C3 | C9 | C4 | C7 | 0.4° | 0.1° |
| C9 | C3 | C1 | C2 | 0.3° | 0.9° |
| C3 | C9 | C4 | H1 | 179.7° | 179.7° |
| C9 | C3 | C1 | H11 | 179.7° | 179.7° |
| C4 | C9 | C3 | C1 | 0.3° | 0.6° |
| C9 | C4 | C7 | H1 | 180.0° | 179.8° |
| C9 | C4 | C7 | C2 | 0.4° | 0.2° |
| C9 | C4 | C7 | N6 | 179.9° | 179.8° |
| C4 | C9 | C3 | H13 | 179.7° | 179.7° |
| C3 | C1 | C2 | H11 | 180.0° | 179.4° |
| C3 | C1 | C2 | C7 | 0.4° | 0.6° |
| C3 | C1 | C2 | H12 | 179.6° | 179.4° |
| C4 | C7 | C2 | C1 | 0.4° | 0.1° |
| C4 | C7 | C2 | N6 | 179.5° | 180.0° |
| C4 | C7 | N6 | C8 | 120.3° | 32.1° |
| C4 | C7 | C2 | H12 | 179.6° | 179.9° |
| C4 | C7 | N6 | H22 | 59.7° | 147.9° |
| C1 | C2 | C7 | H12 | 180.0° | 180.0° |
| C1 | C2 | C7 | N6 | 179.9° | 180.0° |
| C2 | C1 | C3 | H13 | 179.6° | 180.0° |
| O1 | C14 | N4 | C16 | 6.3° | 180.0° |
| O1 | C14 | N4 | C10 | 179.4° | 179.9° |
| O1 | C14 | C10 | C13 | 0.6° | 0.0° |
| O1 | C14 | N4 | C17 | 153.7° | 0.1° |
| O1 | C14 | C10 | N1 | 179.6° | 179.9° |
| C2 | C7 | N6 | C8 | 60.2° | 147.9° |
| C2 | C7 | C4 | H1 | 179.6° | 180.0° |
| C7 | C2 | C1 | H11 | 179.6° | 180.0° |
| C2 | C7 | N6 | H22 | 119.8° | 32.1° |
| C7 | N6 | C8 | H22 | 180.0° | 180.0° |
| C7 | N6 | C8 | C5 | 14.5° | 155.1° |
| C7 | N6 | C8 | C6 | 165.6° | 25.0° |
| N6 | C7 | C4 | H1 | 0.1° | 0.0° |
| N6 | C7 | C2 | H12 | 0.1° | 0.1° |
| N5 | C13 | C10 | C14 | 0.1° | 0.1° |
| N5 | C13 | C10 | N3 | 179.8° | 179.9° |
| N5 | C13 | C10 | N1 | 179.7° | 179.9° |
| N5 | C13 | N3 | O2 | 179.9° | 179.9° |
| C13 | N5 | H20 | H21 | 120.0° | 179.9° |
| N4 | C16 | C15 | H14 | 119.4° | 119.4° |
| N4 | C16 | C15 | H15 | 119.4° | 119.4° |
| C16 | N4 | C14 | C17 | 147.4° | 179.9° |
| C16 | N4 | C14 | C10 | 174.3° | 0.1° |
| N4 | C16 | C15 | C18 | 32.7° | 22.2° |
| C16 | N4 | C17 | C18 | 10.8° | 24.1° |
| N4 | C16 | C15 | H4 | 86.5° | 140.6° |
| N4 | C16 | C15 | H5 | 151.8° | 96.3° |
| C16 | N4 | C17 | H6 | 130.5° | 143.0° |
| C16 | N4 | C17 | H7 | 108.9° | 94.7° |
| N4 | C16 | H14 | H15 | 121.9° | 121.1° |
| C15 | C16 | N4 | C14 | 166.6° | 179.0° |
| C15 | C16 | N4 | C17 | 13.5° | 1.0° |
| C16 | C15 | C18 | H4 | 119.1° | 118.4° |
| C16 | C15 | C18 | H5 | 119.1° | 118.6° |
| C16 | C15 | C18 | C11 | 87.8° | 153.6° |
| C16 | C15 | C18 | C17 | 37.5° | 35.5° |
| C16 | C15 | H4 | H5 | 122.5° | 123.3° |
| C15 | C16 | H14 | H15 | 121.9° | 121.1° |
| C16 | C15 | C18 | H16 | 149.8° | 82.6° |
| N6 | C8 | C5 | C6 | 179.9° | 179.9° |
| N6 | C8 | C5 | C11 | 180.0° | 180.0° |
| N6 | C8 | C6 | C12 | 179.9° | 179.4° |
| N6 | C8 | C5 | H2 | 0.0° | 0.4° |
| N6 | C8 | C6 | H3 | 0.1° | 0.2° |
| N4 | C14 | C10 | C13 | 178.8° | 179.9° |
| N4 | C14 | C10 | N1 | 1.0° | 0.0° |
| C14 | N4 | C17 | C18 | 139.1° | 155.9° |
| C14 | N4 | C17 | H6 | 19.4° | 37.1° |
| C14 | N4 | C17 | H7 | 101.2° | 85.2° |
| C14 | N4 | C16 | H14 | 74.0° | 61.6° |
| C14 | N4 | C16 | H15 | 47.3° | 59.6° |
| C14 | C10 | C13 | N1 | 179.8° | 179.9° |
| C14 | C10 | C13 | N3 | 179.9° | 180.0° |
| C10 | C14 | N4 | C17 | 26.9° | 180.0° |
| C14 | C10 | N1 | O2 | 179.9° | 180.0° |
| C10 | C13 | N3 | O2 | 0.1° | 0.0° |
| C13 | C10 | N1 | O2 | 0.3° | 0.0° |
| C10 | C13 | N5 | H20 | 179.8° | 0.1° |
| C10 | C13 | N5 | H21 | 60.3° | 180.0° |
| N3 | C13 | C10 | N1 | 0.1° | 0.0° |
| C13 | N3 | O2 | N1 | 0.3° | 0.0° |
| N3 | C13 | N5 | H20 | 0.0° | 180.0° |
| N3 | C13 | N5 | H21 | 120.0° | 0.1° |
| N4 | C17 | C18 | C15 | 30.0° | 37.0° |
| N4 | C17 | C18 | C11 | 98.0° | 155.1° |
| N4 | C17 | C18 | H6 | 119.7° | 118.8° |
| N4 | C17 | C18 | H7 | 119.7° | 118.9° |
| N4 | C17 | H6 | H7 | 120.9° | 122.3° |
| C17 | N4 | C16 | H14 | 132.9° | 118.3° |
| C17 | N4 | C16 | H15 | 105.8° | 120.4° |
| N4 | C17 | C18 | H16 | 142.3° | 81.1° |
| C8 | C5 | C11 | H2 | 180.0° | 179.7° |
| C5 | C8 | C6 | C12 | 0.1° | 0.5° |
| C8 | C5 | C11 | C18 | 179.6° | 179.8° |
| C8 | C5 | C11 | N2 | 0.1° | 0.3° |
| C5 | C8 | C6 | H3 | 179.8° | 179.7° |
| C5 | C8 | N6 | H22 | 165.5° | 24.9° |
| C6 | C8 | C5 | C11 | 0.1° | 0.1° |
| C8 | C6 | C12 | H3 | 180.0° | 179.2° |
| C8 | C6 | C12 | N2 | 0.3° | 0.8° |
| C8 | C6 | C12 | C19 | 179.9° | 179.2° |
| C6 | C8 | C5 | H2 | 179.9° | 179.7° |
| C6 | C8 | N6 | H22 | 14.4° | 155.0° |
| C15 | C18 | C11 | C5 | 76.2° | 36.4° |
| C15 | C18 | C11 | C17 | 118.1° | 112.2° |
| C15 | C18 | C11 | H16 | 122.3° | 123.9° |
| C15 | C18 | C11 | N2 | 104.2° | 143.6° |
| C15 | C18 | C17 | H16 | 112.3° | 118.1° |
| C18 | C15 | H4 | H5 | 122.6° | 123.1° |
| C15 | C18 | C17 | H6 | 149.7° | 155.8° |
| C15 | C18 | C17 | H7 | 89.7° | 81.9° |
| C18 | C15 | C16 | H14 | 152.0° | 141.6° |
| C18 | C15 | C16 | H15 | 86.7° | 97.2° |
| C10 | N1 | O2 | N3 | 0.3° | 0.0° |
| C5 | C11 | C18 | N2 | 179.6° | 179.9° |
| C5 | C11 | C18 | C17 | 41.9° | 75.8° |
| C5 | C11 | N2 | C12 | 0.2° | 0.0° |
| C5 | C11 | C18 | H16 | 161.5° | 160.3° |
| C6 | C12 | N2 | C11 | 0.3° | 0.6° |
| C6 | C12 | N2 | C19 | 179.8° | 180.0° |
| C6 | C12 | C19 | H17 | 179.9° | 90.0° |
| C6 | C12 | C19 | H18 | 60.2° | 150.0° |
| C6 | C12 | C19 | H19 | 59.8° | 30.0° |
| C11 | C18 | C17 | H16 | 119.7° | 123.8° |
| C18 | C11 | N2 | C12 | 179.8° | 179.9° |
| C18 | C11 | C5 | H2 | 0.4° | 0.1° |
| C11 | C18 | C15 | H4 | 153.0° | 88.0° |
| C11 | C18 | C15 | H5 | 31.3° | 35.0° |
| C11 | C18 | C17 | H6 | 21.6° | 86.1° |
| C11 | C18 | C17 | H7 | 142.2° | 36.2° |
| N2 | C11 | C18 | C17 | 137.7° | 104.2° |
| C11 | N2 | C12 | C19 | 179.9° | 179.5° |
| N2 | C11 | C5 | H2 | 179.9° | 180.0° |
| N2 | C11 | C18 | H16 | 18.1° | 19.6° |
| C17 | C18 | C15 | H4 | 81.6° | 153.9° |
| C17 | C18 | C15 | H5 | 156.6° | 83.0° |
| C18 | C17 | H6 | H7 | 120.9° | 122.3° |
| N2 | C12 | C6 | H3 | 179.7° | 180.0° |
| N2 | C12 | C19 | H17 | 0.0° | 90.0° |
| N2 | C12 | C19 | H18 | 120.0° | 30.0° |
| N2 | C12 | C19 | H19 | 120.0° | 150.0° |
| C19 | C12 | C6 | H3 | 0.1° | 0.0° |
| C12 | C19 | H17 | H18 | 120.0° | 120.0° |
| C12 | C19 | H17 | H19 | 120.0° | 120.1° |
| C12 | C19 | H18 | H19 | 120.0° | 120.1° |
| H4 | C15 | C16 | H14 | 32.9° | 100.0° |
| H4 | C15 | C16 | H15 | 154.2° | 21.2° |
| H4 | C15 | C18 | H16 | 30.6° | 35.8° |
| H5 | C15 | C16 | H14 | 88.8° | 23.2° |
| H5 | C15 | C16 | H15 | 32.4° | 144.4° |
| H5 | C15 | C18 | H16 | 91.1° | 158.8° |
| H6 | C17 | C18 | H16 | 98.0° | 37.7° |
| H7 | C17 | C18 | H16 | 22.6° | 160.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C1 | C2 | H12 | 0.4° | 0.1° |
| H11 | C1 | C3 | H13 | 0.4° | 0.6° |
| H17 | C19 | H18 | H19 | 120.0° | 120.0° |
