39H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N10 | sing | 1.46Å | 1.45Å | |
| O16 | C9 | doub | 1.22Å | 1.24Å | |
| N10 | C9 | sing | 1.35Å | 1.39Å | |
| N10 | N11 | sing | 1.40Å | 1.39Å | |
| C9 | C8 | sing | 1.47Å | 1.38Å | |
| N11 | C6 | doub | 1.30Å | 1.34Å | |
| C8 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.38Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| N1 | C23 | sing | 1.40Å | 1.36Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C18 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.36Å | Aromatic |
| C20 | O24 | sing | 1.35Å | 1.31Å | Aromatic |
| C21 | C26 | sing | 1.46Å | 1.49Å | Aromatic |
| O24 | C25 | sing | 1.34Å | 1.35Å | Aromatic |
| C26 | C25 | doub | 1.34Å | 1.48Å | Aromatic |
| C26 | C30 | sing | 1.51Å | 1.50Å | |
| C25 | C27 | sing | 1.51Å | 1.50Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N10 | C9 | 120.1° | 119.2° |
| C17 | N10 | N11 | 119.9° | 119.1° |
| N10 | C17 | H1 | 109.5° | 109.4° |
| N10 | C17 | H2 | 109.4° | 109.5° |
| N10 | C17 | H3 | 109.5° | 109.5° |
| O16 | C9 | N10 | 120.4° | 120.6° |
| O16 | C9 | C8 | 120.4° | 120.6° |
| C9 | N10 | N11 | 120.0° | 121.7° |
| N10 | C9 | C8 | 119.2° | 118.8° |
| N10 | N11 | C6 | 120.0° | 122.7° |
| C9 | C8 | C15 | 119.7° | 122.0° |
| C9 | C8 | C7 | 119.8° | 118.2° |
| N11 | C6 | C7 | 120.6° | 120.0° |
| N11 | C6 | C5 | 119.9° | 120.0° |
| C15 | C8 | C7 | 120.5° | 119.8° |
| C8 | C15 | C14 | 119.4° | 119.6° |
| C8 | C15 | H4 | 120.3° | 120.2° |
| C8 | C7 | C6 | 120.3° | 118.5° |
| C8 | C7 | C12 | 120.3° | 119.6° |
| C15 | C14 | C13 | 120.2° | 120.7° |
| C14 | C15 | H4 | 120.3° | 120.2° |
| C15 | C14 | H5 | 119.9° | 119.7° |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C6 | C7 | C12 | 119.4° | 121.8° |
| C6 | C5 | C1 | 108.2° | 109.5° |
| C6 | C5 | H8 | 109.8° | 109.5° |
| C6 | C5 | H9 | 109.8° | 109.4° |
| C7 | C12 | C13 | 119.3° | 119.6° |
| C7 | C12 | H7 | 120.4° | 120.2° |
| C14 | C13 | C12 | 120.4° | 120.8° |
| C13 | C14 | H5 | 119.9° | 119.6° |
| C14 | C13 | H6 | 119.8° | 119.6° |
| C5 | C1 | N1 | 115.7° | 120.0° |
| C5 | C1 | O1 | 118.8° | 120.0° |
| C1 | C5 | H8 | 109.8° | 109.5° |
| C1 | C5 | H9 | 109.8° | 109.4° |
| C12 | C13 | H6 | 119.8° | 119.6° |
| C13 | C12 | H7 | 120.3° | 120.3° |
| C1 | N1 | C23 | 127.2° | 120.0° |
| N1 | C1 | O1 | 125.5° | 120.0° |
| C1 | N1 | H10 | 116.4° | 119.9° |
| N1 | C23 | C18 | 115.7° | 119.9° |
| N1 | C23 | C22 | 124.8° | 120.0° |
| C23 | N1 | H10 | 116.4° | 120.1° |
| C23 | C18 | C19 | 121.8° | 120.6° |
| C18 | C23 | C22 | 119.5° | 120.1° |
| C23 | C18 | H11 | 119.1° | 119.7° |
| C18 | C19 | C20 | 118.2° | 120.2° |
| C19 | C18 | H11 | 119.1° | 119.8° |
| C18 | C19 | H21 | 120.9° | 120.0° |
| C23 | C22 | C21 | 118.0° | 119.7° |
| C23 | C22 | H12 | 121.0° | 120.1° |
| C19 | C20 | C21 | 121.0° | 119.4° |
| C19 | C20 | O24 | 124.4° | 133.3° |
| C20 | C19 | H21 | 120.9° | 119.9° |
| C22 | C21 | C20 | 121.5° | 120.1° |
| C22 | C21 | C26 | 135.8° | 134.7° |
| C21 | C22 | H12 | 121.0° | 120.2° |
| C21 | C20 | O24 | 114.6° | 107.3° |
| C20 | C21 | C26 | 102.6° | 105.3° |
| C20 | O24 | C25 | 111.4° | 111.0° |
| C21 | C26 | C25 | 106.0° | 106.7° |
| C21 | C26 | C30 | 132.2° | 128.4° |
| O24 | C25 | C26 | 105.4° | 109.7° |
| O24 | C25 | C27 | 128.7° | 126.8° |
| C25 | C26 | C30 | 121.8° | 124.9° |
| C26 | C25 | C27 | 125.8° | 123.5° |
| C26 | C30 | C29 | 105.8° | 108.5° |
| C26 | C30 | H13 | 110.4° | 109.7° |
| C26 | C30 | H14 | 110.4° | 109.6° |
| C25 | C27 | C28 | 108.0° | 108.5° |
| C25 | C27 | H19 | 109.8° | 109.7° |
| C25 | C27 | H20 | 109.8° | 109.8° |
| C30 | C29 | C28 | 113.2° | 109.3° |
| C29 | C30 | H13 | 110.4° | 109.6° |
| C29 | C30 | H14 | 110.3° | 109.6° |
| C30 | C29 | H15 | 108.5° | 109.5° |
| C30 | C29 | H16 | 108.5° | 109.5° |
| C27 | C28 | C29 | 112.6° | 109.5° |
| C27 | C28 | H17 | 108.7° | 109.4° |
| C27 | C28 | H18 | 108.7° | 109.5° |
| C28 | C27 | H19 | 109.8° | 109.6° |
| C28 | C27 | H20 | 109.8° | 109.6° |
| C28 | C29 | H15 | 108.5° | 109.5° |
| C28 | C29 | H16 | 108.5° | 109.5° |
| C29 | C28 | H17 | 108.7° | 109.5° |
| C29 | C28 | H18 | 108.7° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.5° | 109.4° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H13 | C30 | H14 | 109.5° | 109.8° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H17 | C28 | H18 | 109.5° | 109.4° |
| H19 | C27 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N10 | C9 | O16 | 0.0° | 0.0° |
| C17 | N10 | C9 | N11 | 179.7° | 179.9° |
| C17 | N10 | C9 | C8 | 179.9° | 179.8° |
| C17 | N10 | N11 | C6 | 179.9° | 180.0° |
| N10 | C17 | H1 | H2 | 120.0° | 120.0° |
| N10 | C17 | H1 | H3 | 120.0° | 120.0° |
| N10 | C17 | H2 | H3 | 120.0° | 120.0° |
| O16 | C9 | N10 | C8 | 179.9° | 179.8° |
| O16 | C9 | N10 | N11 | 179.7° | 180.0° |
| O16 | C9 | C8 | C15 | 0.1° | 0.0° |
| O16 | C9 | C8 | C7 | 179.9° | 180.0° |
| C9 | N10 | N11 | C6 | 0.2° | 0.1° |
| N10 | C9 | C8 | C15 | 180.0° | 179.8° |
| N10 | C9 | C8 | C7 | 0.0° | 0.2° |
| C9 | N10 | C17 | H1 | 179.7° | 89.9° |
| C9 | N10 | C17 | H2 | 59.7° | 150.0° |
| C9 | N10 | C17 | H3 | 60.3° | 30.0° |
| N11 | N10 | C9 | C8 | 0.2° | 0.2° |
| N10 | N11 | C6 | C7 | 0.1° | 0.3° |
| N10 | N11 | C6 | C5 | 179.9° | 180.0° |
| N11 | N10 | C17 | H1 | 0.0° | 90.0° |
| N11 | N10 | C17 | H2 | 120.0° | 30.1° |
| N11 | N10 | C17 | H3 | 120.0° | 150.1° |
| C9 | C8 | C15 | C7 | 180.0° | 180.0° |
| C9 | C8 | C15 | C14 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | C12 | 179.8° | 180.0° |
| C9 | C8 | C15 | H4 | 0.0° | 0.1° |
| N11 | C6 | C7 | C8 | 0.0° | 0.2° |
| N11 | C6 | C7 | C5 | 179.7° | 179.7° |
| N11 | C6 | C7 | C12 | 179.8° | 179.7° |
| N11 | C6 | C5 | C1 | 83.8° | 0.1° |
| N11 | C6 | C5 | H8 | 36.0° | 120.0° |
| N11 | C6 | C5 | H9 | 156.4° | 120.0° |
| C8 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C8 | C7 | C6 | 179.9° | 180.0° |
| C15 | C8 | C7 | C12 | 0.2° | 0.0° |
| C8 | C15 | C14 | C13 | 0.0° | 0.0° |
| C8 | C15 | C14 | H5 | 180.0° | 179.9° |
| C7 | C8 | C15 | C14 | 0.0° | 0.0° |
| C8 | C7 | C6 | C12 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 179.7° | 180.0° |
| C8 | C7 | C12 | C13 | 0.3° | 0.1° |
| C7 | C8 | C15 | H4 | 180.0° | 180.0° |
| C8 | C7 | C12 | H7 | 179.7° | 180.0° |
| C15 | C14 | C13 | H5 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H6 | 179.9° | 179.9° |
| C7 | C6 | C5 | C1 | 95.9° | 179.8° |
| C6 | C7 | C12 | C13 | 180.0° | 180.0° |
| C6 | C7 | C12 | H7 | 0.0° | 0.0° |
| C7 | C6 | C5 | H8 | 144.3° | 59.8° |
| C7 | C6 | C5 | H9 | 23.8° | 60.3° |
| C5 | C6 | C7 | C12 | 0.0° | 0.0° |
| C6 | C5 | C1 | H8 | 119.8° | 120.1° |
| C6 | C5 | C1 | H9 | 119.8° | 119.9° |
| C6 | C5 | C1 | N1 | 114.4° | 180.0° |
| C6 | C5 | C1 | O1 | 65.5° | 0.0° |
| C6 | C5 | H8 | H9 | 120.6° | 120.0° |
| C7 | C12 | C13 | C14 | 0.2° | 0.0° |
| C7 | C12 | C13 | H7 | 180.0° | 180.0° |
| C7 | C12 | C13 | H6 | 179.8° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C12 | H7 | 179.8° | 180.0° |
| C5 | C1 | N1 | O1 | 179.8° | 179.9° |
| C5 | C1 | N1 | C23 | 179.5° | 174.7° |
| C1 | C5 | H8 | H9 | 120.6° | 119.9° |
| C5 | C1 | N1 | H10 | 0.5° | 5.2° |
| C12 | C13 | C14 | H5 | 179.9° | 179.9° |
| C1 | N1 | C23 | H10 | 180.0° | 179.9° |
| C1 | N1 | C23 | C18 | 179.5° | 146.9° |
| C1 | N1 | C23 | C22 | 0.6° | 33.3° |
| N1 | C1 | C5 | H8 | 5.4° | 59.9° |
| N1 | C1 | C5 | H9 | 125.8° | 60.1° |
| C23 | N1 | C1 | O1 | 0.3° | 5.3° |
| N1 | C23 | C18 | C22 | 179.9° | 179.8° |
| N1 | C23 | C18 | C19 | 179.6° | 180.0° |
| N1 | C23 | C22 | C21 | 179.6° | 180.0° |
| N1 | C23 | C18 | H11 | 0.4° | 0.0° |
| N1 | C23 | C22 | H12 | 0.4° | 0.0° |
| O1 | C1 | C5 | H8 | 174.7° | 120.0° |
| O1 | C1 | C5 | H9 | 54.3° | 120.0° |
| O1 | C1 | N1 | H10 | 179.7° | 174.7° |
| C23 | C18 | C19 | H11 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C23 | C22 | C21 | 0.3° | 0.2° |
| C18 | C23 | N1 | H10 | 0.5° | 33.2° |
| C18 | C23 | C22 | H12 | 179.7° | 179.7° |
| C23 | C18 | C19 | H21 | 179.8° | 179.9° |
| C19 | C18 | C23 | C22 | 0.3° | 0.3° |
| C18 | C19 | C20 | H21 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | O24 | 179.8° | 179.9° |
| C23 | C22 | C21 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | C26 | 180.0° | 180.0° |
| C22 | C23 | N1 | H10 | 179.4° | 146.6° |
| C22 | C23 | C18 | H11 | 179.7° | 179.7° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C19 | C20 | C21 | O24 | 179.8° | 179.7° |
| C19 | C20 | C21 | C26 | 180.0° | 179.7° |
| C19 | C20 | O24 | C25 | 179.9° | 179.6° |
| C20 | C19 | C18 | H11 | 179.9° | 180.0° |
| C22 | C21 | C20 | C26 | 179.8° | 180.0° |
| C22 | C21 | C20 | O24 | 179.9° | 180.0° |
| C22 | C21 | C26 | C25 | 179.9° | 180.0° |
| C22 | C21 | C26 | C30 | 0.4° | 0.0° |
| C21 | C20 | O24 | C25 | 0.3° | 0.1° |
| C20 | C21 | C26 | C25 | 0.1° | 0.1° |
| C20 | C21 | C26 | C30 | 179.8° | 180.0° |
| C20 | C21 | C22 | H12 | 179.8° | 180.0° |
| C21 | C20 | C19 | H21 | 179.9° | 179.8° |
| O24 | C20 | C21 | C26 | 0.3° | 0.0° |
| C20 | O24 | C25 | C26 | 0.2° | 0.1° |
| C20 | O24 | C25 | C27 | 179.8° | 180.0° |
| O24 | C20 | C19 | H21 | 0.2° | 0.2° |
| C21 | C26 | C25 | O24 | 0.0° | 0.1° |
| C21 | C26 | C25 | C30 | 179.7° | 180.0° |
| C21 | C26 | C25 | C27 | 180.0° | 180.0° |
| C21 | C26 | C30 | C29 | 158.2° | 163.8° |
| C26 | C21 | C22 | H12 | 0.0° | 0.0° |
| C21 | C26 | C30 | H13 | 38.8° | 76.5° |
| C21 | C26 | C30 | H14 | 82.4° | 44.1° |
| O24 | C25 | C26 | C27 | 180.0° | 179.9° |
| O24 | C25 | C26 | C30 | 179.7° | 179.9° |
| O24 | C25 | C27 | C28 | 171.4° | 163.0° |
| O24 | C25 | C27 | H19 | 51.6° | 43.3° |
| O24 | C25 | C27 | H20 | 68.9° | 77.2° |
| C25 | C26 | C30 | C29 | 21.4° | 16.2° |
| C26 | C25 | C27 | C28 | 8.7° | 17.1° |
| C25 | C26 | C30 | H13 | 140.8° | 103.5° |
| C25 | C26 | C30 | H14 | 98.0° | 135.9° |
| C26 | C25 | C27 | H19 | 128.5° | 136.8° |
| C26 | C25 | C27 | H20 | 111.1° | 102.7° |
| C30 | C26 | C25 | C27 | 0.3° | 0.0° |
| C26 | C30 | C29 | H13 | 119.4° | 119.7° |
| C26 | C30 | C29 | H14 | 119.4° | 119.7° |
| C26 | C30 | C29 | C28 | 54.2° | 49.3° |
| C26 | C30 | H13 | H14 | 121.7° | 120.5° |
| C26 | C30 | C29 | H15 | 66.4° | 169.2° |
| C26 | C30 | C29 | H16 | 174.8° | 70.7° |
| C25 | C27 | C28 | H19 | 119.8° | 119.7° |
| C25 | C27 | C28 | H20 | 119.8° | 119.9° |
| C25 | C27 | C28 | C29 | 40.3° | 50.3° |
| C25 | C27 | C28 | H17 | 80.2° | 69.7° |
| C25 | C27 | C28 | H18 | 160.7° | 170.4° |
| C25 | C27 | H19 | H20 | 120.6° | 120.6° |
| C30 | C29 | C28 | C27 | 68.9° | 69.8° |
| C30 | C29 | C28 | H15 | 120.5° | 120.0° |
| C30 | C29 | C28 | H16 | 120.6° | 120.0° |
| C29 | C30 | H13 | H14 | 121.7° | 120.5° |
| C30 | C29 | H15 | H16 | 118.3° | 120.1° |
| C30 | C29 | C28 | H17 | 51.6° | 50.2° |
| C30 | C29 | C28 | H18 | 170.6° | 170.1° |
| C27 | C28 | C29 | H17 | 120.5° | 120.0° |
| C27 | C28 | C29 | H18 | 120.5° | 120.0° |
| C27 | C28 | C29 | H15 | 51.6° | 170.2° |
| C27 | C28 | C29 | H16 | 170.5° | 50.1° |
| C27 | C28 | H17 | H18 | 118.6° | 120.0° |
| C28 | C27 | H19 | H20 | 120.7° | 120.3° |
| C28 | C29 | C30 | H13 | 173.6° | 70.4° |
| C28 | C29 | C30 | H14 | 65.2° | 168.9° |
| C28 | C29 | H15 | H16 | 118.3° | 120.1° |
| C29 | C28 | H17 | H18 | 118.5° | 120.0° |
| C29 | C28 | C27 | H19 | 160.0° | 170.1° |
| C29 | C28 | C27 | H20 | 79.5° | 69.6° |
| H1 | C17 | H2 | H3 | 120.0° | 120.0° |
| H4 | C15 | C14 | H5 | 0.1° | 0.1° |
| H5 | C14 | C13 | H6 | 0.1° | 0.0° |
| H6 | C13 | C12 | H7 | 0.2° | 0.1° |
| H11 | C18 | C19 | H21 | 0.2° | 0.1° |
| H13 | C30 | C29 | H15 | 53.1° | 49.5° |
| H13 | C30 | C29 | H16 | 65.8° | 169.6° |
| H14 | C30 | C29 | H15 | 174.2° | 71.1° |
| H14 | C30 | C29 | H16 | 55.3° | 49.0° |
| H15 | C29 | C28 | H17 | 172.1° | 69.8° |
| H15 | C29 | C28 | H18 | 68.8° | 50.1° |
| H16 | C29 | C28 | H17 | 69.0° | 170.1° |
| H16 | C29 | C28 | H18 | 50.0° | 69.9° |
| H17 | C28 | C27 | H19 | 39.6° | 50.1° |
| H17 | C28 | C27 | H20 | 160.0° | 170.4° |
| H18 | C28 | C27 | H19 | 79.5° | 69.8° |
| H18 | C28 | C27 | H20 | 41.0° | 50.5° |
