9W4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | O16 | sing | 1.43Å | 1.44Å | |
| C14 | N13 | sing | 1.47Å | 1.48Å | |
| S10 | C9 | sing | 1.76Å | 1.77Å | Aromatic |
| S10 | C11 | sing | 1.76Å | 1.76Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| C27 | N28 | doub | 1.30Å | 1.47Å | |
| C27 | C25 | sing | 1.49Å | 1.52Å | |
| N13 | C9 | sing | 1.38Å | 1.40Å | |
| N13 | C18 | sing | 1.47Å | 1.49Å | |
| O26 | C25 | doub | 1.21Å | 1.21Å | |
| C9 | N8 | doub | 1.29Å | 1.29Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| N28 | C29 | sing | 1.34Å | 1.35Å | |
| C25 | N24 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| N8 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| C29 | N24 | sing | 1.35Å | 1.35Å | |
| C29 | O30 | doub | 1.21Å | 1.22Å | |
| N24 | C23 | sing | 1.46Å | 1.48Å | |
| C7 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.37Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C2 | sing | 1.48Å | 1.49Å | |
| C19 | C32 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| 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 | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | O16 | 109.6° | 109.2° |
| C15 | C14 | N13 | 110.6° | 109.3° |
| C14 | C15 | H4 | 109.4° | 109.5° |
| C14 | C15 | H5 | 109.4° | 109.5° |
| C15 | C14 | H11 | 109.2° | 109.5° |
| C15 | C14 | H12 | 109.2° | 109.5° |
| C15 | O16 | C17 | 116.5° | 113.8° |
| O16 | C15 | H4 | 109.4° | 109.6° |
| O16 | C15 | H5 | 109.4° | 109.5° |
| C14 | N13 | C9 | 112.2° | 111.0° |
| C14 | N13 | C18 | 113.4° | 110.7° |
| N13 | C14 | H11 | 109.2° | 109.5° |
| N13 | C14 | H12 | 109.2° | 109.5° |
| C9 | S10 | C11 | 91.2° | 90.5° |
| S10 | C9 | N13 | 125.2° | 124.8° |
| S10 | C9 | N8 | 109.3° | 110.4° |
| S10 | C11 | C12 | 131.6° | 131.1° |
| S10 | C11 | C7 | 107.8° | 108.4° |
| O16 | C17 | C18 | 109.9° | 109.2° |
| O16 | C17 | H6 | 109.4° | 109.5° |
| O16 | C17 | H7 | 109.3° | 109.6° |
| N28 | C27 | C25 | 103.9° | 106.2° |
| C27 | N28 | C29 | 106.8° | 109.8° |
| N28 | C27 | H17 | 128.1° | 126.8° |
| C27 | C25 | O26 | 126.0° | 127.3° |
| C27 | C25 | N24 | 105.7° | 105.4° |
| C25 | C27 | H17 | 128.1° | 126.9° |
| C9 | N13 | C18 | 113.9° | 111.0° |
| N13 | C9 | N8 | 125.5° | 124.8° |
| N13 | C18 | C17 | 110.7° | 109.3° |
| N13 | C18 | H13 | 109.2° | 109.5° |
| N13 | C18 | H14 | 109.1° | 109.5° |
| O26 | C25 | N24 | 128.3° | 127.3° |
| C9 | N8 | C7 | 118.7° | 117.9° |
| C18 | C17 | H6 | 109.3° | 109.5° |
| C18 | C17 | H7 | 109.4° | 109.5° |
| C17 | C18 | H13 | 109.2° | 109.5° |
| C17 | C18 | H14 | 109.2° | 109.5° |
| N28 | C29 | N24 | 112.5° | 110.9° |
| N28 | C29 | O30 | 122.7° | 124.6° |
| C25 | N24 | C29 | 111.1° | 107.7° |
| C25 | N24 | C23 | 125.0° | 126.1° |
| C12 | C11 | C7 | 120.6° | 120.5° |
| C11 | C12 | C4 | 119.8° | 120.1° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| C11 | C7 | N8 | 112.9° | 112.8° |
| C11 | C7 | C6 | 118.9° | 118.5° |
| C12 | C4 | N3 | 119.1° | 120.1° |
| C12 | C4 | C5 | 119.1° | 119.8° |
| C4 | C12 | H10 | 120.1° | 119.9° |
| N8 | C7 | C6 | 128.1° | 128.7° |
| N24 | C29 | O30 | 124.8° | 124.5° |
| C29 | N24 | C23 | 123.9° | 126.1° |
| N24 | C23 | C22 | 111.3° | 109.5° |
| N24 | C23 | H15 | 109.0° | 109.5° |
| N24 | C23 | H16 | 109.0° | 109.5° |
| C7 | C6 | C5 | 119.8° | 120.5° |
| C7 | C6 | H3 | 120.1° | 119.7° |
| N3 | C4 | C5 | 121.8° | 120.1° |
| C4 | N3 | C2 | 126.5° | 120.0° |
| C4 | N3 | H1 | 116.8° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.6° |
| C4 | C5 | H2 | 119.1° | 119.7° |
| N3 | C2 | C19 | 120.3° | 120.0° |
| N3 | C2 | O1 | 121.3° | 120.0° |
| C2 | N3 | H1 | 116.7° | 120.0° |
| C20 | C21 | C22 | 120.6° | 120.1° |
| C21 | C20 | C19 | 120.1° | 119.8° |
| C21 | C20 | H8 | 120.0° | 120.1° |
| C20 | C21 | H9 | 119.7° | 119.9° |
| C21 | C22 | C23 | 121.3° | 119.8° |
| C21 | C22 | C31 | 119.8° | 120.3° |
| C22 | C21 | H9 | 119.7° | 120.0° |
| C20 | C19 | C2 | 120.9° | 120.1° |
| C20 | C19 | C32 | 119.0° | 119.7° |
| C19 | C20 | H8 | 120.0° | 120.0° |
| C23 | C22 | C31 | 118.9° | 119.8° |
| C22 | C23 | H15 | 109.0° | 109.5° |
| C22 | C23 | H16 | 109.0° | 109.4° |
| C22 | C31 | C32 | 120.2° | 120.1° |
| C22 | C31 | H18 | 119.9° | 120.0° |
| C2 | C19 | C32 | 120.2° | 120.2° |
| C19 | C2 | O1 | 118.4° | 120.0° |
| C19 | C32 | C31 | 120.4° | 119.8° |
| C19 | C32 | H19 | 119.8° | 120.1° |
| C6 | C5 | H2 | 119.1° | 119.7° |
| C5 | C6 | H3 | 120.1° | 119.7° |
| C32 | C31 | H18 | 119.9° | 119.9° |
| C31 | C32 | H19 | 119.8° | 120.1° |
| H4 | C15 | H5 | 109.5° | 109.6° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | O16 | H4 | 120.0° | 119.9° |
| C14 | C15 | O16 | H5 | 120.0° | 119.9° |
| C15 | C14 | N13 | H11 | 120.1° | 119.9° |
| C15 | C14 | N13 | H12 | 120.1° | 119.9° |
| C14 | C15 | O16 | C17 | 56.5° | 58.7° |
| C15 | C14 | N13 | C9 | 175.5° | 177.6° |
| C15 | C14 | N13 | C18 | 53.7° | 58.6° |
| C14 | C15 | H4 | H5 | 119.9° | 120.1° |
| C15 | C14 | H11 | H12 | 119.5° | 120.1° |
| O16 | C15 | C14 | N13 | 52.8° | 56.8° |
| C15 | O16 | C17 | C18 | 56.0° | 58.7° |
| O16 | C15 | H4 | H5 | 119.9° | 120.2° |
| C15 | O16 | C17 | H6 | 64.1° | 61.2° |
| C15 | O16 | C17 | H7 | 176.0° | 178.7° |
| O16 | C15 | C14 | H11 | 67.4° | 63.1° |
| O16 | C15 | C14 | H12 | 172.9° | 176.8° |
| C14 | N13 | C9 | S10 | 54.0° | 56.4° |
| C14 | N13 | C9 | C18 | 130.6° | 123.6° |
| C14 | N13 | C9 | N8 | 126.2° | 123.6° |
| C14 | N13 | C18 | C17 | 53.0° | 58.6° |
| N13 | C14 | C15 | H4 | 67.3° | 63.1° |
| N13 | C14 | C15 | H5 | 172.8° | 176.8° |
| N13 | C14 | H11 | H12 | 119.5° | 120.1° |
| C14 | N13 | C18 | H13 | 67.2° | 178.5° |
| C14 | N13 | C18 | H14 | 173.2° | 61.4° |
| S10 | C9 | N13 | N8 | 179.7° | 180.0° |
| S10 | C9 | N13 | C18 | 175.4° | 180.0° |
| C9 | S10 | C11 | C12 | 179.9° | 179.7° |
| C9 | S10 | C11 | C7 | 0.2° | 0.0° |
| S10 | C9 | N8 | C7 | 0.2° | 0.0° |
| C11 | S10 | C9 | N13 | 180.0° | 180.0° |
| C11 | S10 | C9 | N8 | 0.2° | 0.0° |
| S10 | C11 | C12 | C7 | 179.9° | 179.7° |
| S10 | C11 | C12 | C4 | 179.8° | 179.7° |
| S10 | C11 | C7 | N8 | 0.1° | 0.1° |
| S10 | C11 | C7 | C6 | 180.0° | 180.0° |
| S10 | C11 | C12 | H10 | 0.2° | 0.0° |
| O16 | C17 | C18 | N13 | 51.5° | 56.9° |
| O16 | C17 | C18 | H6 | 120.1° | 119.9° |
| O16 | C17 | C18 | H7 | 120.0° | 120.0° |
| C17 | O16 | C15 | H4 | 63.5° | 61.2° |
| C17 | O16 | C15 | H5 | 176.5° | 178.6° |
| O16 | C17 | H6 | H7 | 119.8° | 120.2° |
| O16 | C17 | C18 | H13 | 68.7° | 176.8° |
| O16 | C17 | C18 | H14 | 171.6° | 63.1° |
| N28 | C27 | C25 | H17 | 180.0° | 179.7° |
| N28 | C27 | C25 | O26 | 179.8° | 179.9° |
| N28 | C27 | C25 | N24 | 0.2° | 0.0° |
| C27 | N28 | C29 | N24 | 0.1° | 0.5° |
| C27 | N28 | C29 | O30 | 180.0° | 180.0° |
| C27 | C25 | O26 | N24 | 180.0° | 179.9° |
| C25 | C27 | N28 | C29 | 0.2° | 0.3° |
| C27 | C25 | N24 | C29 | 0.1° | 0.2° |
| C27 | C25 | N24 | C23 | 179.6° | 179.9° |
| C9 | N13 | C18 | C17 | 177.0° | 177.6° |
| N13 | C9 | N8 | C7 | 180.0° | 180.0° |
| C9 | N13 | C14 | H11 | 64.4° | 62.5° |
| C9 | N13 | C14 | H12 | 55.3° | 57.6° |
| C9 | N13 | C18 | H13 | 62.9° | 57.7° |
| C9 | N13 | C18 | H14 | 56.7° | 62.4° |
| C18 | N13 | C9 | N8 | 4.3° | 0.0° |
| N13 | C18 | C17 | H13 | 120.2° | 120.0° |
| N13 | C18 | C17 | H14 | 120.2° | 119.9° |
| N13 | C18 | C17 | H6 | 68.6° | 63.1° |
| N13 | C18 | C17 | H7 | 171.5° | 176.9° |
| C18 | N13 | C14 | H11 | 66.5° | 61.3° |
| C18 | N13 | C14 | H12 | 173.8° | 178.5° |
| N13 | C18 | H13 | H14 | 119.4° | 120.1° |
| O26 | C25 | N24 | C29 | 179.9° | 179.7° |
| O26 | C25 | N24 | C23 | 0.4° | 0.0° |
| O26 | C25 | C27 | H17 | 0.1° | 0.4° |
| C9 | N8 | C7 | C11 | 0.1° | 0.1° |
| C9 | N8 | C7 | C6 | 179.8° | 180.0° |
| C18 | C17 | H6 | H7 | 119.8° | 120.1° |
| C17 | C18 | H13 | H14 | 119.5° | 120.1° |
| N28 | C29 | N24 | C25 | 0.0° | 0.4° |
| N28 | C29 | N24 | O30 | 179.9° | 179.5° |
| N28 | C29 | N24 | C23 | 179.8° | 179.8° |
| C29 | N28 | C27 | H17 | 179.9° | 180.0° |
| C25 | N24 | C29 | C23 | 179.8° | 179.7° |
| C25 | N24 | C29 | O30 | 179.9° | 180.0° |
| C25 | N24 | C23 | C22 | 73.4° | 90.0° |
| C25 | N24 | C23 | H15 | 166.3° | 30.0° |
| C25 | N24 | C23 | H16 | 46.8° | 150.1° |
| N24 | C25 | C27 | H17 | 179.8° | 179.7° |
| C11 | C12 | C4 | H10 | 180.0° | 179.8° |
| C12 | C11 | C7 | N8 | 179.9° | 179.7° |
| C12 | C11 | C7 | C6 | 0.0° | 0.2° |
| C11 | C12 | C4 | N3 | 179.6° | 179.7° |
| C11 | C12 | C4 | C5 | 0.5° | 0.6° |
| C7 | C11 | C12 | C4 | 0.1° | 0.5° |
| C11 | C7 | N8 | C6 | 179.9° | 179.9° |
| C11 | C7 | C6 | C5 | 0.2° | 0.0° |
| C11 | C7 | C6 | H3 | 179.8° | 180.0° |
| C7 | C11 | C12 | H10 | 179.9° | 179.7° |
| C12 | C4 | N3 | C5 | 179.1° | 179.7° |
| C12 | C4 | N3 | C2 | 145.0° | 33.5° |
| C12 | C4 | C5 | C6 | 0.7° | 0.3° |
| C12 | C4 | N3 | H1 | 35.0° | 146.3° |
| C12 | C4 | C5 | H2 | 179.3° | 179.7° |
| N8 | C7 | C6 | C5 | 179.7° | 180.0° |
| N8 | C7 | C6 | H3 | 0.3° | 0.0° |
| C29 | N24 | C23 | C22 | 106.3° | 90.3° |
| C29 | N24 | C23 | H15 | 14.0° | 149.6° |
| C29 | N24 | C23 | H16 | 133.4° | 29.6° |
| O30 | C29 | N24 | C23 | 0.4° | 0.3° |
| N24 | C23 | C22 | C21 | 33.8° | 90.0° |
| N24 | C23 | C22 | H15 | 120.3° | 120.0° |
| N24 | C23 | C22 | H16 | 120.3° | 120.0° |
| N24 | C23 | C22 | C31 | 146.2° | 90.0° |
| N24 | C23 | H15 | H16 | 119.2° | 120.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.4° | 180.0° |
| C4 | N3 | C2 | H1 | 180.0° | 179.8° |
| C4 | N3 | C2 | C19 | 179.9° | 174.6° |
| C4 | N3 | C2 | O1 | 0.7° | 5.3° |
| N3 | C4 | C5 | C6 | 179.9° | 179.9° |
| N3 | C4 | C5 | H2 | 0.1° | 0.0° |
| N3 | C4 | C12 | H10 | 0.3° | 0.1° |
| C5 | C4 | N3 | C2 | 35.9° | 146.8° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | N3 | H1 | 144.1° | 33.4° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C5 | C4 | C12 | H10 | 179.5° | 179.7° |
| N3 | C2 | C19 | C20 | 21.5° | 179.9° |
| N3 | C2 | C19 | O1 | 179.2° | 179.9° |
| N3 | C2 | C19 | C32 | 158.3° | 0.1° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C21 | C20 | C19 | H8 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 179.7° | 179.9° |
| C20 | C21 | C22 | C31 | 0.3° | 0.0° |
| C21 | C20 | C19 | C2 | 179.9° | 179.8° |
| C21 | C20 | C19 | C32 | 0.2° | 0.2° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C22 | C23 | C31 | 180.0° | 179.9° |
| C21 | C22 | C31 | C32 | 0.2° | 0.3° |
| C22 | C21 | C20 | H8 | 179.7° | 179.7° |
| C21 | C22 | C23 | H15 | 86.5° | 150.0° |
| C21 | C22 | C23 | H16 | 154.1° | 30.0° |
| C21 | C22 | C31 | H18 | 179.8° | 180.0° |
| C20 | C19 | C2 | C32 | 179.8° | 180.0° |
| C20 | C19 | C2 | O1 | 159.2° | 0.0° |
| C20 | C19 | C32 | C31 | 0.1° | 0.5° |
| C19 | C20 | C21 | H9 | 179.7° | 179.9° |
| C20 | C19 | C32 | H19 | 179.9° | 180.0° |
| C23 | C22 | C31 | C32 | 179.8° | 179.7° |
| C23 | C22 | C21 | H9 | 0.3° | 0.1° |
| C22 | C23 | H15 | H16 | 119.2° | 119.9° |
| C23 | C22 | C31 | H18 | 0.2° | 0.1° |
| C22 | C31 | C32 | C19 | 0.1° | 0.6° |
| C22 | C31 | C32 | H18 | 180.0° | 179.6° |
| C31 | C22 | C21 | H9 | 179.7° | 180.0° |
| C31 | C22 | C23 | H15 | 93.5° | 30.1° |
| C31 | C22 | C23 | H16 | 25.9° | 150.1° |
| C22 | C31 | C32 | H19 | 179.9° | 180.0° |
| C2 | C19 | C32 | C31 | 180.0° | 179.5° |
| C19 | C2 | N3 | H1 | 0.1° | 5.2° |
| C2 | C19 | C20 | H8 | 0.1° | 0.0° |
| C2 | C19 | C32 | H19 | 0.1° | 0.0° |
| C32 | C19 | C2 | O1 | 20.9° | 180.0° |
| C19 | C32 | C31 | H19 | 180.0° | 179.5° |
| C32 | C19 | C20 | H8 | 179.8° | 180.0° |
| C19 | C32 | C31 | H18 | 179.9° | 179.8° |
| O1 | C2 | N3 | H1 | 179.3° | 174.9° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H4 | C15 | C14 | H11 | 172.6° | 177.0° |
| H4 | C15 | C14 | H12 | 52.9° | 56.9° |
| H5 | C15 | C14 | H11 | 52.6° | 56.8° |
| H5 | C15 | C14 | H12 | 67.1° | 63.3° |
| H6 | C17 | C18 | H13 | 171.2° | 56.9° |
| H6 | C17 | C18 | H14 | 51.6° | 177.0° |
| H7 | C17 | C18 | H13 | 51.3° | 63.2° |
| H7 | C17 | C18 | H14 | 68.3° | 56.9° |
| H8 | C20 | C21 | H9 | 0.3° | 0.3° |
| H18 | C31 | C32 | H19 | 0.1° | 0.3° |
