9YS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N10 | sing | 1.46Å | 1.45Å | |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C9 | sing | 1.35Å | 1.33Å | |
| C9 | C1 | sing | 1.47Å | 1.50Å | |
| C9 | O11 | doub | 1.22Å | 1.23Å | |
| N8 | C4 | sing | 1.39Å | 1.39Å | |
| N8 | C23 | sing | 1.40Å | 1.40Å | |
| C1 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.39Å | |
| C27 | C26 | doub | 1.41Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C13 | sing | 1.47Å | 1.46Å | |
| C26 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | N31 | sing | 1.35Å | 1.40Å | Aromatic |
| C25 | S29 | sing | 1.76Å | 1.74Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| N31 | C30 | doub | 1.28Å | 1.29Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.51Å | |
| S29 | C30 | sing | 1.76Å | 1.74Å | Aromatic |
| O16 | C15 | sing | 1.43Å | 1.43Å | |
| C17 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| N7 | H16 | sing | 0.97Å | 1.00Å | |
| N8 | H17 | sing | 0.97Å | 1.00Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| O16 | H21 | sing | 0.97Å | 0.95Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N10 | C9 | 122.1° | 120.0° |
| N10 | C12 | H10 | 109.5° | 109.5° |
| N10 | C12 | H11 | 109.5° | 109.5° |
| N10 | C12 | H12 | 109.4° | 109.5° |
| C12 | N10 | H18 | 118.9° | 120.0° |
| C2 | N3 | C4 | 117.9° | 122.0° |
| N3 | C2 | C1 | 124.4° | 120.7° |
| N3 | C2 | H14 | 117.8° | 119.6° |
| N3 | C4 | N8 | 114.4° | 119.5° |
| N3 | C4 | C5 | 122.7° | 121.0° |
| C2 | C1 | C9 | 121.6° | 120.6° |
| C2 | C1 | C6 | 117.3° | 118.9° |
| C1 | C2 | H14 | 117.8° | 119.7° |
| N10 | C9 | C1 | 116.7° | 120.0° |
| N10 | C9 | O11 | 122.7° | 120.0° |
| C9 | N10 | H18 | 118.9° | 120.0° |
| C1 | C9 | O11 | 120.7° | 120.0° |
| C9 | C1 | C6 | 121.0° | 120.6° |
| C4 | N8 | C23 | 130.4° | 120.0° |
| N8 | C4 | C5 | 122.9° | 119.5° |
| C4 | N8 | H17 | 114.8° | 120.0° |
| N8 | C23 | C28 | 119.9° | 120.1° |
| N8 | C23 | C24 | 120.0° | 120.1° |
| C23 | N8 | H17 | 114.8° | 120.0° |
| C1 | C6 | C5 | 118.6° | 118.2° |
| C1 | C6 | N7 | 119.5° | 120.9° |
| C4 | C5 | C6 | 119.0° | 119.1° |
| C4 | C5 | H15 | 120.5° | 120.4° |
| C23 | C28 | C27 | 120.6° | 120.7° |
| C28 | C23 | C24 | 120.1° | 119.8° |
| C23 | C28 | H22 | 119.7° | 119.6° |
| C28 | C27 | C26 | 119.9° | 120.6° |
| C28 | C27 | H13 | 120.0° | 119.7° |
| C27 | C28 | H22 | 119.7° | 119.7° |
| C23 | C24 | C25 | 118.6° | 120.0° |
| C23 | C24 | H9 | 120.7° | 120.0° |
| C5 | C6 | N7 | 121.8° | 120.9° |
| C6 | C5 | H15 | 120.5° | 120.4° |
| C6 | N7 | C13 | 124.6° | 120.0° |
| C6 | N7 | H16 | 105.6° | 120.0° |
| C27 | C26 | C25 | 118.8° | 118.5° |
| C27 | C26 | N31 | 126.5° | 128.8° |
| C26 | C27 | H13 | 120.1° | 119.7° |
| C24 | C25 | C26 | 121.9° | 120.4° |
| C24 | C25 | S29 | 128.3° | 131.3° |
| C25 | C24 | H9 | 120.7° | 120.0° |
| N7 | C13 | C14 | 110.5° | 109.5° |
| N7 | C13 | C15 | 110.2° | 109.5° |
| N7 | C13 | H1 | 109.8° | 109.4° |
| C13 | N7 | H16 | 105.6° | 120.0° |
| C25 | C26 | N31 | 114.6° | 112.7° |
| C26 | C25 | S29 | 109.8° | 108.3° |
| C26 | N31 | C30 | 110.0° | 118.2° |
| C25 | S29 | C30 | 88.5° | 90.3° |
| C14 | C13 | C15 | 108.4° | 109.5° |
| C13 | C14 | C17 | 115.6° | 109.5° |
| C14 | C13 | H1 | 108.8° | 109.5° |
| C13 | C14 | H19 | 107.9° | 109.5° |
| C13 | C14 | H20 | 107.9° | 109.5° |
| C13 | C15 | O16 | 111.6° | 109.5° |
| C15 | C13 | H1 | 109.0° | 109.5° |
| C13 | C15 | H3 | 108.9° | 109.4° |
| C13 | C15 | H4 | 108.9° | 109.5° |
| N31 | C30 | S29 | 117.1° | 110.4° |
| N31 | C30 | H23 | 121.5° | 124.9° |
| C14 | C17 | C22 | 120.9° | 120.0° |
| C14 | C17 | C18 | 120.7° | 120.0° |
| C17 | C14 | H19 | 107.9° | 109.5° |
| C17 | C14 | H20 | 107.9° | 109.4° |
| S29 | C30 | H23 | 121.4° | 124.7° |
| O16 | C15 | H3 | 108.9° | 109.5° |
| O16 | C15 | H4 | 109.0° | 109.5° |
| C15 | O16 | H21 | 109.5° | 114.0° |
| C22 | C17 | C18 | 118.5° | 120.0° |
| C17 | C22 | C21 | 120.8° | 120.0° |
| C17 | C22 | H8 | 119.6° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C17 | C18 | H2 | 119.6° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.0° |
| C22 | C21 | H7 | 119.9° | 120.0° |
| C21 | C22 | H8 | 119.6° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C19 | C18 | H2 | 119.6° | 120.0° |
| C18 | C19 | H5 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.6° | 120.0° |
| C21 | C20 | H6 | 120.2° | 120.0° |
| C20 | C21 | H7 | 119.9° | 120.0° |
| C20 | C19 | H5 | 120.0° | 120.0° |
| C19 | C20 | H6 | 120.2° | 120.0° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N10 | C9 | H18 | 180.0° | 180.0° |
| C12 | N10 | C9 | C1 | 176.6° | 180.0° |
| C12 | N10 | C9 | O11 | 3.4° | 0.0° |
| N10 | C12 | H10 | H11 | 120.0° | 119.9° |
| N10 | C12 | H10 | H12 | 120.0° | 120.0° |
| N10 | C12 | H11 | H12 | 120.0° | 120.0° |
| N3 | C2 | C1 | H14 | 180.0° | 180.0° |
| N3 | C2 | C1 | C9 | 179.8° | 179.7° |
| C2 | N3 | C4 | N8 | 179.6° | 180.0° |
| N3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.1° |
| C4 | N3 | C2 | C1 | 0.4° | 0.0° |
| N3 | C4 | N8 | C5 | 180.0° | 179.9° |
| N3 | C4 | N8 | C23 | 179.8° | 5.6° |
| N3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | N3 | C2 | H14 | 179.5° | 180.0° |
| N3 | C4 | C5 | H15 | 179.7° | 180.0° |
| N3 | C4 | N8 | H17 | 0.2° | 174.4° |
| C2 | C1 | C9 | N10 | 36.6° | 5.6° |
| C2 | C1 | C9 | C6 | 179.5° | 179.7° |
| C2 | C1 | C9 | O11 | 143.5° | 174.4° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | N7 | 180.0° | 180.0° |
| N10 | C9 | C1 | O11 | 179.9° | 180.0° |
| N10 | C9 | C1 | C6 | 144.0° | 174.7° |
| C9 | N10 | C12 | H10 | 180.0° | 180.0° |
| C9 | N10 | C12 | H11 | 60.0° | 60.0° |
| C9 | N10 | C12 | H12 | 60.0° | 60.0° |
| C9 | C1 | C6 | C5 | 179.7° | 179.7° |
| C9 | C1 | C6 | N7 | 0.5° | 0.3° |
| C9 | C1 | C2 | H14 | 0.2° | 0.3° |
| C1 | C9 | N10 | H18 | 3.4° | 0.0° |
| O11 | C9 | C1 | C6 | 35.9° | 5.4° |
| O11 | C9 | N10 | H18 | 176.6° | 180.0° |
| C4 | N8 | C23 | H17 | 180.0° | 180.0° |
| C4 | N8 | C23 | C28 | 130.5° | 146.9° |
| C4 | N8 | C23 | C24 | 49.2° | 32.8° |
| N8 | C4 | C5 | C6 | 179.7° | 180.0° |
| N8 | C4 | C5 | H15 | 0.3° | 0.1° |
| C23 | N8 | C4 | C5 | 0.2° | 174.6° |
| N8 | C23 | C28 | C24 | 179.7° | 179.7° |
| N8 | C23 | C28 | C27 | 179.5° | 179.7° |
| N8 | C23 | C24 | C25 | 179.4° | 180.0° |
| N8 | C23 | C24 | H9 | 0.6° | 0.1° |
| N8 | C23 | C28 | H22 | 0.5° | 0.3° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | N7 | 179.8° | 180.0° |
| C1 | C6 | N7 | C13 | 167.7° | 174.3° |
| C6 | C1 | C2 | H14 | 179.7° | 180.0° |
| C1 | C6 | C5 | H15 | 179.8° | 180.0° |
| C1 | C6 | N7 | H16 | 45.6° | 5.7° |
| C4 | C5 | C6 | H15 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 180.0° | 180.0° |
| C5 | C4 | N8 | H17 | 179.8° | 5.5° |
| C23 | C28 | C27 | H22 | 180.0° | 179.5° |
| C23 | C28 | C27 | C26 | 0.1° | 0.5° |
| C28 | C23 | C24 | C25 | 0.3° | 0.3° |
| C28 | C23 | C24 | H9 | 179.7° | 179.7° |
| C23 | C28 | C27 | H13 | 179.9° | 179.8° |
| C28 | C23 | N8 | H17 | 49.5° | 33.0° |
| C27 | C28 | C23 | C24 | 0.2° | 0.5° |
| C28 | C27 | C26 | H13 | 180.0° | 179.7° |
| C28 | C27 | C26 | C25 | 0.0° | 0.2° |
| C28 | C27 | C26 | N31 | 179.7° | 180.0° |
| C23 | C24 | C25 | H9 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | S29 | 179.8° | 180.0° |
| C24 | C23 | N8 | H17 | 130.8° | 147.2° |
| C24 | C23 | C28 | H22 | 179.7° | 180.0° |
| C5 | C6 | N7 | C13 | 12.5° | 5.6° |
| C5 | C6 | N7 | H16 | 134.6° | 174.3° |
| C6 | N7 | C13 | H16 | 122.1° | 180.0° |
| C6 | N7 | C13 | C14 | 81.3° | 155.0° |
| C6 | N7 | C13 | C15 | 158.9° | 85.0° |
| C6 | N7 | C13 | H1 | 38.8° | 35.0° |
| N7 | C6 | C5 | H15 | 0.0° | 0.1° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C27 | C26 | C25 | N31 | 179.8° | 179.8° |
| C27 | C26 | C25 | S29 | 179.9° | 180.0° |
| C27 | C26 | N31 | C30 | 179.9° | 179.8° |
| C26 | C27 | C28 | H22 | 179.9° | 180.0° |
| C24 | C25 | C26 | S29 | 180.0° | 180.0° |
| C24 | C25 | C26 | N31 | 179.8° | 179.8° |
| C24 | C25 | S29 | C30 | 179.9° | 180.0° |
| N7 | C13 | C14 | C15 | 120.9° | 120.0° |
| N7 | C13 | C14 | H1 | 120.7° | 120.0° |
| N7 | C13 | C15 | H1 | 120.6° | 120.0° |
| N7 | C13 | C14 | C17 | 173.0° | 65.0° |
| N7 | C13 | C15 | O16 | 49.5° | 65.0° |
| N7 | C13 | C15 | H3 | 70.8° | 55.0° |
| N7 | C13 | C15 | H4 | 169.8° | 175.0° |
| N7 | C13 | C14 | H19 | 52.1° | 55.0° |
| N7 | C13 | C14 | H20 | 66.1° | 175.0° |
| C25 | C26 | N31 | C30 | 0.1° | 0.4° |
| C26 | C25 | S29 | C30 | 0.1° | 0.0° |
| C26 | C25 | C24 | H9 | 179.8° | 179.9° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| N31 | C26 | C25 | S29 | 0.1° | 0.2° |
| C26 | N31 | C30 | S29 | 0.0° | 0.4° |
| N31 | C26 | C27 | H13 | 0.3° | 0.2° |
| C26 | N31 | C30 | H23 | 180.0° | 179.8° |
| C25 | S29 | C30 | N31 | 0.0° | 0.2° |
| S29 | C25 | C24 | H9 | 0.2° | 0.0° |
| C25 | S29 | C30 | H23 | 180.0° | 179.9° |
| C14 | C13 | C15 | H1 | 118.3° | 120.0° |
| C13 | C14 | C17 | H19 | 120.9° | 120.1° |
| C13 | C14 | C17 | H20 | 120.9° | 120.0° |
| C14 | C13 | C15 | O16 | 71.6° | 55.0° |
| C13 | C14 | C17 | C22 | 62.3° | 90.0° |
| C13 | C14 | C17 | C18 | 117.5° | 89.9° |
| C14 | C13 | C15 | H3 | 168.1° | 174.9° |
| C14 | C13 | C15 | H4 | 48.8° | 65.0° |
| C14 | C13 | N7 | H16 | 40.8° | 25.0° |
| C13 | C14 | H19 | H20 | 117.2° | 120.0° |
| C15 | C13 | C14 | C17 | 66.1° | 175.0° |
| C13 | C15 | O16 | H3 | 120.3° | 119.9° |
| C13 | C15 | O16 | H4 | 120.3° | 120.0° |
| C13 | C15 | H3 | H4 | 119.0° | 120.0° |
| C15 | C13 | N7 | H16 | 79.0° | 95.0° |
| C15 | C13 | C14 | H19 | 173.0° | 65.0° |
| C15 | C13 | C14 | H20 | 54.8° | 55.0° |
| C13 | C15 | O16 | H21 | 180.0° | 180.0° |
| N31 | C30 | S29 | H23 | 180.0° | 179.8° |
| C14 | C17 | C22 | C18 | 179.8° | 179.9° |
| C14 | C17 | C22 | C21 | 179.9° | 179.4° |
| C14 | C17 | C18 | C19 | 179.9° | 180.0° |
| C17 | C14 | C13 | H1 | 52.3° | 54.9° |
| C14 | C17 | C18 | H2 | 0.1° | 0.4° |
| C14 | C17 | C22 | H8 | 0.1° | 0.0° |
| C17 | C14 | H19 | H20 | 117.2° | 119.9° |
| O16 | C15 | C13 | H1 | 170.1° | 175.0° |
| O16 | C15 | H3 | H4 | 119.0° | 120.1° |
| C17 | C22 | C21 | H8 | 180.0° | 179.4° |
| C22 | C17 | C18 | C19 | 0.3° | 0.1° |
| C17 | C22 | C21 | C20 | 0.2° | 0.8° |
| C22 | C17 | C18 | H2 | 179.8° | 179.7° |
| C17 | C22 | C21 | H7 | 179.8° | 179.8° |
| C22 | C17 | C14 | H19 | 58.6° | 30.1° |
| C22 | C17 | C14 | H20 | 176.8° | 150.0° |
| C18 | C17 | C22 | C21 | 0.2° | 0.5° |
| C17 | C18 | C19 | H2 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 0.2° | 0.4° |
| C17 | C18 | C19 | H5 | 179.7° | 179.7° |
| C18 | C17 | C22 | H8 | 179.8° | 179.9° |
| C18 | C17 | C14 | H19 | 121.6° | 150.1° |
| C18 | C17 | C14 | H20 | 3.4° | 30.1° |
| C22 | C21 | C20 | H7 | 180.0° | 179.5° |
| C22 | C21 | C20 | C19 | 0.2° | 0.5° |
| C22 | C21 | C20 | H6 | 179.8° | 179.4° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H5 | 180.0° | 179.9° |
| C18 | C19 | C20 | H6 | 179.8° | 180.0° |
| C21 | C20 | C19 | H6 | 180.0° | 179.9° |
| C21 | C20 | C19 | H5 | 179.8° | 180.0° |
| C20 | C21 | C22 | H8 | 179.8° | 179.8° |
| C20 | C19 | C18 | H2 | 179.8° | 180.0° |
| C19 | C20 | C21 | H7 | 179.8° | 180.0° |
| H1 | C13 | C15 | H3 | 49.8° | 65.0° |
| H1 | C13 | C15 | H4 | 69.6° | 55.0° |
| H1 | C13 | N7 | H16 | 160.8° | 145.0° |
| H1 | C13 | C14 | H19 | 68.6° | 175.0° |
| H1 | C13 | C14 | H20 | 173.2° | 65.0° |
| H2 | C18 | C19 | H5 | 0.2° | 0.1° |
| H3 | C15 | O16 | H21 | 59.7° | 60.0° |
| H4 | C15 | O16 | H21 | 59.7° | 60.0° |
| H5 | C19 | C20 | H6 | 0.2° | 0.0° |
| H6 | C20 | C21 | H7 | 0.2° | 0.0° |
| H7 | C21 | C22 | H8 | 0.2° | 0.3° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
| H10 | C12 | N10 | H18 | 0.0° | 0.0° |
| H11 | C12 | N10 | H18 | 120.0° | 119.9° |
| H12 | C12 | N10 | H18 | 120.0° | 120.0° |
| H13 | C27 | C28 | H22 | 0.1° | 0.3° |
