XND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL29 | C22 | sing | 1.74Å | 1.71Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | CL28 | sing | 1.74Å | 1.72Å | |
| C20 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.51Å | 1.55Å | |
| C11 | C5 | sing | 1.51Å | 1.54Å | |
| C11 | N10 | sing | 1.45Å | 1.48Å | |
| C5 | C6 | sing | 1.42Å | 1.48Å | |
| C5 | C4 | doub | 1.34Å | 1.36Å | |
| C6 | O25 | doub | 1.22Å | 1.22Å | |
| C6 | C1 | sing | 1.50Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| N10 | C17 | sing | 1.35Å | 1.43Å | |
| N10 | C9 | sing | 1.40Å | 1.44Å | |
| C17 | C19 | sing | 1.51Å | 1.51Å | |
| C17 | O18 | doub | 1.21Å | 1.23Å | |
| C9 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O30 | sing | 1.36Å | 1.35Å | |
| C12 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.39Å | 1.41Å | |
| N7 | C4 | sing | 1.36Å | 1.38Å | |
| C4 | C3 | sing | 1.52Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C27 | sing | 1.53Å | 1.55Å | |
| C2 | C26 | sing | 1.53Å | 1.55Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O30 | HO30 | sing | 0.97Å | 0.95Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL29 | C22 | C21 | 120.5° | 120.0° |
| CL29 | C22 | C23 | 118.9° | 120.0° |
| C21 | C22 | C23 | 120.6° | 120.0° |
| C22 | C21 | C20 | 118.7° | 119.9° |
| C22 | C21 | H21 | 120.6° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C21 | C20 | CL28 | 119.9° | 120.0° |
| C21 | C20 | C16 | 121.4° | 120.0° |
| C20 | C21 | H21 | 120.6° | 120.1° |
| CL28 | C20 | C16 | 118.7° | 120.0° |
| C20 | C16 | C24 | 118.8° | 120.0° |
| C20 | C16 | C11 | 118.0° | 120.0° |
| C23 | C24 | C16 | 120.1° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C24 | C16 | C11 | 123.2° | 120.0° |
| C16 | C24 | H24 | 120.0° | 119.9° |
| C16 | C11 | C5 | 113.6° | 108.5° |
| C16 | C11 | N10 | 109.9° | 108.5° |
| C16 | C11 | H11 | 107.6° | 108.4° |
| C5 | C11 | N10 | 113.0° | 114.4° |
| C11 | C5 | C6 | 116.5° | 113.8° |
| C11 | C5 | C4 | 124.5° | 126.0° |
| C5 | C11 | H11 | 104.1° | 108.5° |
| C11 | N10 | C17 | 116.4° | 119.4° |
| C11 | N10 | C9 | 113.4° | 121.1° |
| N10 | C11 | H11 | 108.3° | 108.4° |
| C6 | C5 | C4 | 118.7° | 120.2° |
| C5 | C6 | O25 | 119.4° | 118.8° |
| C5 | C6 | C1 | 118.1° | 122.4° |
| C5 | C4 | N7 | 124.9° | 124.9° |
| C5 | C4 | C3 | 122.7° | 120.4° |
| O25 | C6 | C1 | 122.4° | 118.8° |
| C6 | C1 | C2 | 109.8° | 108.6° |
| C6 | C1 | H1 | 109.4° | 109.7° |
| C6 | C1 | H1A | 109.3° | 109.6° |
| C1 | C2 | C3 | 108.4° | 107.7° |
| C1 | C2 | C27 | 109.4° | 109.8° |
| C1 | C2 | C26 | 111.0° | 109.8° |
| C2 | C1 | H1 | 109.3° | 109.6° |
| C2 | C1 | H1A | 109.3° | 109.6° |
| C17 | N10 | C9 | 124.7° | 119.4° |
| N10 | C17 | C19 | 123.1° | 120.0° |
| N10 | C17 | O18 | 120.9° | 120.0° |
| N10 | C9 | C15 | 119.0° | 121.5° |
| N10 | C9 | C8 | 122.7° | 118.5° |
| C19 | C17 | O18 | 116.0° | 120.0° |
| C17 | C19 | H19 | 109.5° | 109.4° |
| C17 | C19 | H19A | 109.5° | 109.5° |
| C17 | C19 | H19B | 109.5° | 109.5° |
| C15 | C9 | C8 | 118.3° | 120.0° |
| C9 | C15 | C14 | 121.5° | 119.6° |
| C9 | C15 | H15 | 119.2° | 120.3° |
| C9 | C8 | C12 | 119.8° | 120.4° |
| C9 | C8 | N7 | 126.0° | 117.2° |
| C15 | C14 | C13 | 119.8° | 120.4° |
| C14 | C15 | H15 | 119.3° | 120.2° |
| C15 | C14 | H14 | 120.1° | 119.8° |
| C14 | C13 | C12 | 119.9° | 120.2° |
| C13 | C14 | H14 | 120.1° | 119.7° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C13 | C12 | O30 | 120.7° | 120.4° |
| C13 | C12 | C8 | 120.8° | 119.3° |
| C12 | C13 | H13 | 120.1° | 119.9° |
| O30 | C12 | C8 | 118.5° | 120.4° |
| C12 | O30 | HO30 | 109.5° | 114.0° |
| C12 | C8 | N7 | 114.3° | 122.3° |
| C8 | N7 | C4 | 133.3° | 124.8° |
| C8 | N7 | HN7 | 113.3° | 117.6° |
| N7 | C4 | C3 | 112.4° | 114.7° |
| C4 | N7 | HN7 | 113.3° | 117.6° |
| C4 | C3 | C2 | 114.9° | 109.9° |
| C4 | C3 | H3 | 107.7° | 109.4° |
| C4 | C3 | H3A | 106.5° | 109.4° |
| C3 | C2 | C27 | 109.9° | 109.8° |
| C3 | C2 | C26 | 107.0° | 109.8° |
| C2 | C3 | H3 | 107.7° | 109.4° |
| C2 | C3 | H3A | 106.5° | 109.4° |
| C27 | C2 | C26 | 111.0° | 109.8° |
| C2 | C27 | H27 | 109.5° | 109.4° |
| C2 | C27 | H27A | 109.5° | 109.5° |
| C2 | C27 | H27B | 109.5° | 109.4° |
| C2 | C26 | H26 | 109.5° | 109.5° |
| C2 | C26 | H26A | 109.5° | 109.4° |
| C2 | C26 | H26B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.8° | 109.7° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.4° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H3 | C3 | H3A | 113.8° | 109.3° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.4° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL29 | C22 | C21 | C23 | 179.9° | 179.8° |
| CL29 | C22 | C21 | C20 | 179.8° | 180.0° |
| CL29 | C22 | C23 | C24 | 179.9° | 180.0° |
| CL29 | C22 | C21 | H21 | 0.2° | 0.0° |
| CL29 | C22 | C23 | H23 | 0.1° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | CL28 | 179.9° | 179.9° |
| C22 | C21 | C20 | C16 | 0.2° | 0.1° |
| C21 | C22 | C23 | C24 | 0.2° | 0.2° |
| C21 | C22 | C23 | H23 | 179.8° | 179.8° |
| C23 | C22 | C21 | C20 | 0.2° | 0.2° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C16 | 0.1° | 0.1° |
| C23 | C22 | C21 | H21 | 179.7° | 179.8° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C21 | C20 | CL28 | C16 | 179.7° | 180.0° |
| C21 | C20 | C16 | C24 | 0.2° | 0.4° |
| C21 | C20 | C16 | C11 | 179.9° | 180.0° |
| CL28 | C20 | C16 | C24 | 179.8° | 179.7° |
| CL28 | C20 | C16 | C11 | 0.3° | 0.0° |
| CL28 | C20 | C21 | H21 | 0.1° | 0.0° |
| C20 | C16 | C24 | C23 | 0.1° | 0.3° |
| C20 | C16 | C24 | C11 | 179.9° | 179.7° |
| C20 | C16 | C11 | C5 | 176.9° | 162.1° |
| C20 | C16 | C11 | N10 | 55.4° | 73.1° |
| C16 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C16 | C24 | H24 | 179.9° | 179.8° |
| C20 | C16 | C11 | H11 | 62.2° | 44.4° |
| C23 | C24 | C16 | H24 | 180.0° | 179.9° |
| C23 | C24 | C16 | C11 | 180.0° | 180.0° |
| C24 | C16 | C11 | C5 | 3.0° | 17.6° |
| C24 | C16 | C11 | N10 | 124.7° | 107.2° |
| C16 | C24 | C23 | H23 | 179.9° | 179.9° |
| C24 | C16 | C11 | H11 | 117.7° | 135.3° |
| C16 | C11 | C5 | N10 | 126.1° | 121.3° |
| C16 | C11 | C5 | H11 | 116.7° | 117.6° |
| C16 | C11 | N10 | H11 | 117.2° | 117.6° |
| C16 | C11 | C5 | C6 | 101.4° | 70.6° |
| C16 | C11 | C5 | C4 | 73.4° | 109.6° |
| C16 | C11 | N10 | C17 | 157.5° | 123.4° |
| C16 | C11 | N10 | C9 | 47.3° | 56.7° |
| C11 | C16 | C24 | H24 | 0.0° | 0.1° |
| C5 | C11 | N10 | H11 | 114.7° | 121.2° |
| C11 | C5 | C6 | C4 | 175.1° | 179.8° |
| C11 | C5 | C6 | O25 | 12.0° | 0.9° |
| C11 | C5 | C6 | C1 | 171.3° | 179.1° |
| C5 | C11 | N10 | C17 | 74.5° | 115.4° |
| C5 | C11 | N10 | C9 | 80.7° | 64.5° |
| C11 | C5 | C4 | N7 | 9.4° | 1.0° |
| C11 | C5 | C4 | C3 | 171.2° | 178.2° |
| N10 | C11 | C5 | C6 | 132.5° | 168.1° |
| N10 | C11 | C5 | C4 | 52.7° | 11.7° |
| C11 | N10 | C17 | C9 | 152.1° | 179.9° |
| C11 | N10 | C17 | C19 | 158.6° | 180.0° |
| C11 | N10 | C17 | O18 | 19.6° | 0.0° |
| C11 | N10 | C9 | C15 | 124.2° | 114.8° |
| C11 | N10 | C9 | C8 | 52.9° | 64.7° |
| C5 | C6 | O25 | C1 | 176.5° | 180.0° |
| C5 | C6 | C1 | C2 | 45.7° | 27.7° |
| C6 | C5 | C4 | N7 | 175.9° | 178.8° |
| C6 | C5 | C4 | C3 | 3.5° | 2.0° |
| C6 | C5 | C11 | H11 | 15.3° | 47.0° |
| C5 | C6 | C1 | H1 | 74.3° | 147.4° |
| C5 | C6 | C1 | H1A | 165.5° | 92.0° |
| C4 | C5 | C6 | O25 | 163.2° | 179.3° |
| C4 | C5 | C6 | C1 | 13.5° | 0.7° |
| C5 | C4 | N7 | C8 | 2.7° | 46.9° |
| C5 | C4 | N7 | C3 | 179.5° | 179.3° |
| C5 | C4 | C3 | C2 | 13.3° | 33.2° |
| C4 | C5 | C11 | H11 | 169.9° | 132.8° |
| C5 | C4 | N7 | HN7 | 177.3° | 133.2° |
| C5 | C4 | C3 | H3 | 133.3° | 87.0° |
| C5 | C4 | C3 | H3A | 104.3° | 153.3° |
| O25 | C6 | C1 | C2 | 130.9° | 152.4° |
| O25 | C6 | C1 | H1 | 109.1° | 32.6° |
| O25 | C6 | C1 | H1A | 11.0° | 87.9° |
| C6 | C1 | C2 | H1 | 120.0° | 119.8° |
| C6 | C1 | C2 | H1A | 119.9° | 119.7° |
| C6 | C1 | C2 | C3 | 59.2° | 56.4° |
| C6 | C1 | C2 | C27 | 179.1° | 63.1° |
| C6 | C1 | C2 | C26 | 58.1° | 176.0° |
| C6 | C1 | H1 | H1A | 119.9° | 120.5° |
| C1 | C2 | C3 | C4 | 44.2° | 59.9° |
| C1 | C2 | C3 | C27 | 119.6° | 119.6° |
| C1 | C2 | C3 | C26 | 119.8° | 119.5° |
| C1 | C2 | C27 | C26 | 122.9° | 120.8° |
| C2 | C1 | H1 | H1A | 119.9° | 120.4° |
| C1 | C2 | C3 | H3 | 164.2° | 60.2° |
| C1 | C2 | C3 | H3A | 73.4° | 180.0° |
| C1 | C2 | C27 | H27 | 50.5° | 60.0° |
| C1 | C2 | C27 | H27A | 69.5° | 180.0° |
| C1 | C2 | C27 | H27B | 170.5° | 60.0° |
| C1 | C2 | C26 | H26 | 142.0° | 60.1° |
| C1 | C2 | C26 | H26A | 22.0° | 179.9° |
| C1 | C2 | C26 | H26B | 98.0° | 60.0° |
| N10 | C17 | C19 | O18 | 178.3° | 179.9° |
| C17 | N10 | C9 | C15 | 83.1° | 65.3° |
| C17 | N10 | C9 | C8 | 99.9° | 115.2° |
| C17 | N10 | C11 | H11 | 40.3° | 5.8° |
| N10 | C17 | C19 | H19 | 5.2° | 90.0° |
| N10 | C17 | C19 | H19A | 114.8° | 150.0° |
| N10 | C17 | C19 | H19B | 125.2° | 30.0° |
| C9 | N10 | C17 | C19 | 6.5° | 0.0° |
| C9 | N10 | C17 | O18 | 171.7° | 179.9° |
| N10 | C9 | C15 | C8 | 177.2° | 179.5° |
| N10 | C9 | C15 | C14 | 179.1° | 177.8° |
| N10 | C9 | C8 | C12 | 179.3° | 176.8° |
| N10 | C9 | C8 | N7 | 0.2° | 6.3° |
| C9 | N10 | C11 | H11 | 164.5° | 174.3° |
| N10 | C9 | C15 | H15 | 0.9° | 2.1° |
| C17 | C19 | H19 | H19A | 120.0° | 119.9° |
| C17 | C19 | H19 | H19B | 120.0° | 120.0° |
| C17 | C19 | H19A | H19B | 120.0° | 120.0° |
| O18 | C17 | C19 | H19 | 173.1° | 90.0° |
| O18 | C17 | C19 | H19A | 66.9° | 29.9° |
| O18 | C17 | C19 | H19B | 53.1° | 150.0° |
| C9 | C15 | C14 | H15 | 180.0° | 179.9° |
| C9 | C15 | C14 | C13 | 0.7° | 0.1° |
| C15 | C9 | C8 | C12 | 2.2° | 2.7° |
| C15 | C9 | C8 | N7 | 176.8° | 174.2° |
| C9 | C15 | C14 | H14 | 179.4° | 179.8° |
| C8 | C9 | C15 | C14 | 1.9° | 1.7° |
| C9 | C8 | C12 | C13 | 1.3° | 1.9° |
| C9 | C8 | C12 | O30 | 179.3° | 178.1° |
| C9 | C8 | C12 | N7 | 179.2° | 176.8° |
| C9 | C8 | N7 | C4 | 19.8° | 65.1° |
| C8 | C9 | C15 | H15 | 178.1° | 178.4° |
| C9 | C8 | N7 | HN7 | 160.2° | 114.9° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.9° |
| C15 | C14 | C13 | H13 | 179.6° | 179.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | O30 | 179.3° | 179.9° |
| C14 | C13 | C12 | C8 | 0.0° | 0.1° |
| C13 | C14 | C15 | H15 | 179.4° | 179.8° |
| C13 | C12 | O30 | C8 | 179.4° | 179.9° |
| C13 | C12 | C8 | N7 | 177.9° | 174.8° |
| C12 | C13 | C14 | H14 | 179.6° | 179.0° |
| C13 | C12 | O30 | HO30 | 99.6° | 90.0° |
| O30 | C12 | C8 | N7 | 1.5° | 5.1° |
| O30 | C12 | C13 | H13 | 0.7° | 0.0° |
| C12 | C8 | N7 | C4 | 159.3° | 118.0° |
| C8 | C12 | C13 | H13 | 180.0° | 180.0° |
| C8 | C12 | O30 | HO30 | 81.0° | 90.0° |
| C12 | C8 | N7 | HN7 | 20.7° | 61.9° |
| C8 | N7 | C4 | HN7 | 180.0° | 180.0° |
| C8 | N7 | C4 | C3 | 177.8° | 132.4° |
| N7 | C4 | C3 | C2 | 167.2° | 147.5° |
| N7 | C4 | C3 | H3 | 47.2° | 92.3° |
| N7 | C4 | C3 | H3A | 75.2° | 27.4° |
| C4 | C3 | C2 | H3 | 120.0° | 120.1° |
| C4 | C3 | C2 | H3A | 117.6° | 120.1° |
| C4 | C3 | C2 | C27 | 163.8° | 59.6° |
| C4 | C3 | C2 | C26 | 75.6° | 179.5° |
| C3 | C4 | N7 | HN7 | 2.2° | 47.6° |
| C4 | C3 | H3 | H3A | 117.8° | 119.8° |
| C3 | C2 | C27 | C26 | 118.2° | 120.9° |
| C3 | C2 | C1 | H1 | 60.8° | 176.2° |
| C3 | C2 | C1 | H1A | 179.1° | 63.3° |
| C2 | C3 | H3 | H3A | 117.8° | 119.8° |
| C3 | C2 | C27 | H27 | 68.5° | 178.3° |
| C3 | C2 | C27 | H27A | 171.6° | 61.7° |
| C3 | C2 | C27 | H27B | 51.5° | 58.3° |
| C3 | C2 | C26 | H26 | 99.8° | 58.2° |
| C3 | C2 | C26 | H26A | 140.2° | 61.8° |
| C3 | C2 | C26 | H26B | 20.2° | 178.3° |
| C27 | C2 | C1 | H1 | 59.1° | 56.7° |
| C27 | C2 | C1 | H1A | 61.1° | 177.1° |
| C27 | C2 | C3 | H3 | 76.2° | 179.8° |
| C27 | C2 | C3 | H3A | 46.2° | 60.4° |
| C2 | C27 | H27 | H27A | 120.0° | 120.0° |
| C2 | C27 | H27 | H27B | 120.0° | 119.9° |
| C2 | C27 | H27A | H27B | 120.0° | 120.0° |
| C27 | C2 | C26 | H26 | 20.1° | 179.1° |
| C27 | C2 | C26 | H26A | 99.9° | 59.1° |
| C27 | C2 | C26 | H26B | 140.1° | 60.8° |
| C26 | C2 | C1 | H1 | 178.1° | 64.2° |
| C26 | C2 | C1 | H1A | 61.7° | 56.3° |
| C26 | C2 | C3 | H3 | 44.4° | 59.3° |
| C26 | C2 | C3 | H3A | 166.8° | 60.4° |
| C26 | C2 | C27 | H27 | 173.3° | 60.9° |
| C26 | C2 | C27 | H27A | 53.4° | 59.2° |
| C26 | C2 | C27 | H27B | 66.7° | 179.2° |
| C2 | C26 | H26 | H26A | 120.0° | 120.0° |
| C2 | C26 | H26 | H26B | 120.0° | 120.0° |
| C2 | C26 | H26A | H26B | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| H19 | C19 | H19A | H19B | 119.9° | 120.1° |
| H15 | C15 | C14 | H14 | 0.6° | 0.3° |
| H14 | C14 | C13 | H13 | 0.4° | 1.1° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
