X20
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.35Å | 1.42Å | |
| C | O | doub | 1.21Å | 1.20Å | |
| C | O3 | sing | 1.35Å | 1.36Å | |
| N | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| N | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| CL | C12 | sing | 1.74Å | 1.72Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| N1 | C3 | sing | 1.39Å | 1.39Å | |
| N1 | C4 | sing | 1.39Å | 1.39Å | |
| O1 | C8 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| N2 | C8 | sing | 1.35Å | 1.38Å | |
| N2 | C9 | sing | 1.46Å | 1.47Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| O2 | C17 | sing | 1.35Å | 1.37Å | Aromatic |
| O2 | C19 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| O3 | C20 | sing | 1.45Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C18 | sing | 1.34Å | 1.40Å | Aromatic |
| N4 | C19 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.48Å | |
| C7 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.43Å | |
| C17 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | C23 | sing | 1.53Å | 1.51Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 124.2° | 120.1° |
| N | C | O3 | 113.2° | 120.0° |
| C | N | C1 | 126.3° | 125.2° |
| C | N | C16 | 126.4° | 125.3° |
| O | C | O3 | 122.6° | 120.0° |
| C | O3 | C20 | 117.6° | 117.0° |
| C1 | N | C16 | 107.4° | 109.6° |
| N | C1 | C2 | 131.3° | 134.3° |
| N | C1 | C14 | 107.5° | 107.5° |
| N | C16 | C15 | 109.1° | 109.5° |
| N | C16 | C17 | 125.2° | 125.2° |
| CL | C12 | C4 | 119.6° | 119.9° |
| CL | C12 | C11 | 117.2° | 120.0° |
| C2 | C1 | C14 | 121.2° | 118.2° |
| C1 | C2 | C3 | 115.2° | 118.9° |
| C1 | C2 | H2 | 122.4° | 120.6° |
| C1 | C14 | C13 | 118.6° | 119.2° |
| C1 | C14 | C15 | 108.2° | 106.3° |
| C3 | N1 | C4 | 128.8° | 120.0° |
| N1 | C3 | C2 | 118.2° | 119.4° |
| N1 | C3 | N3 | 117.3° | 119.3° |
| C3 | N1 | HN1 | 115.6° | 120.0° |
| N1 | C4 | C5 | 125.2° | 119.9° |
| N1 | C4 | C12 | 117.1° | 120.0° |
| C4 | N1 | HN1 | 115.6° | 120.0° |
| O1 | C8 | N2 | 120.9° | 120.0° |
| O1 | C8 | C7 | 121.6° | 120.0° |
| C2 | C3 | N3 | 124.6° | 121.3° |
| C3 | C2 | H2 | 122.4° | 120.5° |
| C8 | N2 | C9 | 120.4° | 120.0° |
| C8 | N2 | C10 | 120.4° | 120.0° |
| N2 | C8 | C7 | 117.5° | 120.0° |
| C9 | N2 | C10 | 114.3° | 120.0° |
| N2 | C9 | H9 | 109.5° | 109.5° |
| N2 | C9 | H9A | 109.5° | 109.5° |
| N2 | C9 | H9B | 109.5° | 109.5° |
| N2 | C10 | H10 | 109.5° | 109.5° |
| N2 | C10 | H10A | 109.4° | 109.4° |
| N2 | C10 | H10B | 109.5° | 109.5° |
| C17 | O2 | C19 | 105.7° | 107.7° |
| O2 | C17 | C16 | 117.4° | 126.6° |
| O2 | C17 | C18 | 108.3° | 106.8° |
| O2 | C19 | N4 | 112.8° | 109.1° |
| O2 | C19 | H19 | 123.6° | 125.4° |
| C3 | N3 | C13 | 117.8° | 122.1° |
| N3 | C13 | C14 | 122.6° | 120.3° |
| N3 | C13 | H13 | 118.7° | 119.9° |
| O3 | C20 | C21 | 106.9° | 109.4° |
| O3 | C20 | C22 | 107.5° | 109.5° |
| O3 | C20 | C23 | 108.1° | 109.5° |
| C5 | C4 | C12 | 117.7° | 120.1° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C12 | C11 | 123.2° | 120.1° |
| C18 | N4 | C19 | 105.1° | 109.0° |
| N4 | C18 | C17 | 108.1° | 107.5° |
| N4 | C18 | H18 | 126.0° | 126.2° |
| N4 | C19 | H19 | 123.6° | 125.5° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 118.7° | 120.1° |
| C6 | C7 | C11 | 120.8° | 119.8° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C8 | C7 | C11 | 120.5° | 120.1° |
| C7 | C11 | C12 | 117.9° | 119.9° |
| C7 | C11 | H11 | 121.0° | 120.1° |
| C12 | C11 | H11 | 121.0° | 120.1° |
| C13 | C14 | C15 | 133.2° | 134.4° |
| C14 | C13 | H13 | 118.7° | 119.9° |
| C14 | C15 | C16 | 107.8° | 107.1° |
| C14 | C15 | H15 | 126.1° | 126.5° |
| C15 | C16 | C17 | 125.7° | 125.3° |
| C16 | C15 | H15 | 126.1° | 126.4° |
| C16 | C17 | C18 | 134.2° | 126.6° |
| C17 | C18 | H18 | 126.0° | 126.3° |
| C21 | C20 | C22 | 111.3° | 109.5° |
| C21 | C20 | C23 | 111.3° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H21A | 109.4° | 109.4° |
| C20 | C21 | H21B | 109.5° | 109.4° |
| C22 | C20 | C23 | 111.3° | 109.5° |
| C20 | C22 | H22 | 109.5° | 109.5° |
| C20 | C22 | H22A | 109.5° | 109.4° |
| C20 | C22 | H22B | 109.5° | 109.5° |
| C20 | C23 | H23 | 109.5° | 109.4° |
| C20 | C23 | H23A | 109.5° | 109.5° |
| C20 | C23 | H23B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.4° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.4° | 109.5° |
| H23 | C23 | H23A | 109.4° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | O3 | 179.8° | 179.6° |
| C | N | C1 | C16 | 179.4° | 179.8° |
| C | N | C1 | C2 | 0.0° | 0.0° |
| C | N | C1 | C14 | 179.4° | 180.0° |
| N | C | O3 | C20 | 171.9° | 180.0° |
| C | N | C16 | C15 | 179.5° | 179.8° |
| C | N | C16 | C17 | 0.3° | 0.1° |
| O | C | N | C1 | 177.7° | 90.0° |
| O | C | N | C16 | 2.9° | 90.2° |
| O | C | O3 | C20 | 7.9° | 0.4° |
| O3 | C | N | C1 | 2.4° | 90.3° |
| O3 | C | N | C16 | 176.9° | 89.4° |
| C | O3 | C20 | C21 | 63.8° | 60.0° |
| C | O3 | C20 | C22 | 176.5° | 179.9° |
| C | O3 | C20 | C23 | 56.2° | 60.0° |
| N | C1 | C2 | C14 | 179.4° | 180.0° |
| N | C1 | C2 | C3 | 179.2° | 180.0° |
| N | C1 | C14 | C13 | 179.4° | 180.0° |
| N | C1 | C14 | C15 | 0.1° | 0.0° |
| C1 | N | C16 | C15 | 0.1° | 0.4° |
| C1 | N | C16 | C17 | 179.1° | 179.7° |
| N | C1 | C2 | H2 | 0.8° | 0.0° |
| C16 | N | C1 | C2 | 179.4° | 179.8° |
| C16 | N | C1 | C14 | 0.0° | 0.3° |
| N | C16 | C17 | O2 | 140.1° | 5.0° |
| N | C16 | C15 | C14 | 0.2° | 0.4° |
| N | C16 | C15 | C17 | 179.2° | 179.9° |
| N | C16 | C17 | C18 | 40.7° | 175.0° |
| N | C16 | C15 | H15 | 179.8° | 179.8° |
| CL | C12 | C4 | N1 | 1.9° | 0.1° |
| CL | C12 | C4 | C5 | 179.4° | 179.7° |
| CL | C12 | C4 | C11 | 179.9° | 179.7° |
| CL | C12 | C11 | C7 | 180.0° | 179.7° |
| CL | C12 | C11 | H11 | 0.0° | 0.1° |
| C1 | C2 | C3 | N1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N3 | 0.2° | 0.0° |
| C2 | C1 | C14 | C13 | 0.1° | 0.0° |
| C2 | C1 | C14 | C15 | 179.6° | 180.0° |
| C14 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C14 | C13 | N3 | 0.1° | 0.1° |
| C1 | C14 | C13 | C15 | 179.5° | 180.0° |
| C1 | C14 | C15 | C16 | 0.2° | 0.2° |
| C14 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C14 | C13 | H13 | 179.9° | 180.0° |
| C1 | C14 | C15 | H15 | 179.8° | 179.9° |
| C3 | N1 | C4 | HN1 | 180.0° | 179.9° |
| N1 | C3 | C2 | N3 | 179.8° | 180.0° |
| N1 | C3 | N3 | C13 | 179.7° | 180.0° |
| C3 | N1 | C4 | C5 | 40.0° | 24.4° |
| C3 | N1 | C4 | C12 | 141.3° | 155.2° |
| N1 | C3 | C2 | H2 | 0.5° | 0.0° |
| C4 | N1 | C3 | C2 | 4.3° | 173.8° |
| C4 | N1 | C3 | N3 | 175.5° | 6.2° |
| N1 | C4 | C5 | C12 | 178.7° | 179.6° |
| N1 | C4 | C5 | C6 | 178.0° | 180.0° |
| N1 | C4 | C12 | C11 | 178.1° | 179.8° |
| N1 | C4 | C5 | H5 | 2.0° | 0.1° |
| O1 | C8 | N2 | C7 | 179.9° | 180.0° |
| O1 | C8 | N2 | C9 | 161.8° | 4.5° |
| O1 | C8 | N2 | C10 | 7.9° | 175.5° |
| O1 | C8 | C7 | C6 | 124.5° | 141.0° |
| O1 | C8 | C7 | C11 | 54.4° | 39.1° |
| C2 | C3 | N3 | C13 | 0.1° | 0.1° |
| C2 | C3 | N1 | HN1 | 175.7° | 6.2° |
| C8 | N2 | C9 | C10 | 155.4° | 180.0° |
| N2 | C8 | C7 | C6 | 55.4° | 39.0° |
| N2 | C8 | C7 | C11 | 125.7° | 141.0° |
| C8 | N2 | C9 | H9 | 180.0° | 90.0° |
| C8 | N2 | C9 | H9A | 60.0° | 150.0° |
| C8 | N2 | C9 | H9B | 60.0° | 30.0° |
| C8 | N2 | C10 | H10 | 180.0° | 88.5° |
| C8 | N2 | C10 | H10A | 60.0° | 151.5° |
| C8 | N2 | C10 | H10B | 60.0° | 31.5° |
| C9 | N2 | C8 | C7 | 18.3° | 175.5° |
| N2 | C9 | H9 | H9A | 120.0° | 120.0° |
| N2 | C9 | H9 | H9B | 120.0° | 120.0° |
| N2 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | N2 | C10 | H10 | 24.6° | 91.4° |
| C9 | N2 | C10 | H10A | 95.4° | 28.6° |
| C9 | N2 | C10 | H10B | 144.6° | 148.5° |
| C10 | N2 | C8 | C7 | 172.2° | 4.5° |
| C10 | N2 | C9 | H9 | 24.6° | 90.0° |
| C10 | N2 | C9 | H9A | 144.6° | 30.0° |
| C10 | N2 | C9 | H9B | 95.4° | 150.0° |
| N2 | C10 | H10 | H10A | 120.0° | 120.0° |
| N2 | C10 | H10 | H10B | 120.0° | 120.0° |
| N2 | C10 | H10A | H10B | 120.0° | 120.0° |
| O2 | C17 | C18 | N4 | 0.0° | 0.0° |
| C17 | O2 | C19 | N4 | 0.0° | 0.0° |
| O2 | C17 | C16 | C15 | 39.0° | 174.9° |
| O2 | C17 | C16 | C18 | 179.2° | 180.0° |
| O2 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | O2 | C19 | H19 | 180.0° | 180.0° |
| O2 | C19 | N4 | C18 | 0.0° | 0.0° |
| O2 | C19 | N4 | H19 | 180.0° | 180.0° |
| C19 | O2 | C17 | C16 | 179.4° | 180.0° |
| C19 | O2 | C17 | C18 | 0.0° | 0.0° |
| C3 | N3 | C13 | C14 | 0.1° | 0.1° |
| N3 | C3 | N1 | HN1 | 4.5° | 173.9° |
| N3 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | N3 | C13 | H13 | 179.9° | 180.0° |
| N3 | C13 | C14 | H13 | 180.0° | 179.9° |
| N3 | C13 | C14 | C15 | 179.3° | 180.0° |
| O3 | C20 | C21 | C22 | 117.2° | 120.0° |
| O3 | C20 | C21 | C23 | 117.9° | 120.0° |
| O3 | C20 | C22 | C23 | 118.3° | 120.0° |
| O3 | C20 | C21 | H21 | 180.0° | 60.0° |
| O3 | C20 | C21 | H21A | 60.0° | 180.0° |
| O3 | C20 | C21 | H21B | 60.0° | 60.0° |
| O3 | C20 | C22 | H22 | 180.0° | 60.0° |
| O3 | C20 | C22 | H22A | 60.0° | 180.0° |
| O3 | C20 | C22 | H22B | 60.0° | 60.0° |
| O3 | C20 | C23 | H23 | 180.0° | 60.0° |
| O3 | C20 | C23 | H23A | 60.0° | 180.0° |
| O3 | C20 | C23 | H23B | 60.0° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C12 | C11 | 0.7° | 0.6° |
| C5 | C4 | N1 | HN1 | 140.0° | 155.5° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C12 | C4 | C5 | C6 | 0.6° | 0.3° |
| C4 | C12 | C11 | C7 | 0.0° | 0.5° |
| C12 | C4 | N1 | HN1 | 38.7° | 24.9° |
| C12 | C4 | C5 | H5 | 179.4° | 179.7° |
| C4 | C12 | C11 | H11 | 180.0° | 179.7° |
| N4 | C18 | C17 | C16 | 179.3° | 180.0° |
| N4 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | N4 | C19 | H19 | 180.0° | 180.0° |
| C19 | N4 | C18 | C17 | 0.0° | 0.0° |
| C19 | N4 | C18 | H18 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 178.2° | 180.0° |
| C5 | C6 | C7 | C11 | 0.7° | 0.0° |
| C6 | C7 | C8 | C11 | 178.9° | 180.0° |
| C6 | C7 | C11 | C12 | 0.7° | 0.3° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C11 | H11 | 179.3° | 180.0° |
| C8 | C7 | C11 | C12 | 178.2° | 179.7° |
| C8 | C7 | C6 | H6 | 1.8° | 0.1° |
| C8 | C7 | C11 | H11 | 1.8° | 0.0° |
| C7 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C7 | C6 | H6 | 179.3° | 179.9° |
| C13 | C14 | C15 | C16 | 179.3° | 179.8° |
| C13 | C14 | C15 | H15 | 0.7° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 179.0° | 179.7° |
| C15 | C14 | C13 | H13 | 0.7° | 0.0° |
| C15 | C16 | C17 | C18 | 140.2° | 5.1° |
| C17 | C16 | C15 | H15 | 1.0° | 0.2° |
| C16 | C17 | C18 | H18 | 0.7° | 0.1° |
| C21 | C20 | C22 | C23 | 124.9° | 120.1° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21B | 120.0° | 120.0° |
| C20 | C21 | H21A | H21B | 120.0° | 119.9° |
| C21 | C20 | C22 | H22 | 63.2° | 180.0° |
| C21 | C20 | C22 | H22A | 56.9° | 60.0° |
| C21 | C20 | C22 | H22B | 176.8° | 59.9° |
| C21 | C20 | C23 | H23 | 62.8° | 60.0° |
| C21 | C20 | C23 | H23A | 177.2° | 60.0° |
| C21 | C20 | C23 | H23B | 57.2° | 180.0° |
| C22 | C20 | C21 | H21 | 62.8° | 60.0° |
| C22 | C20 | C21 | H21A | 177.2° | 60.1° |
| C22 | C20 | C21 | H21B | 57.2° | 180.0° |
| C20 | C22 | H22 | H22A | 120.0° | 120.0° |
| C20 | C22 | H22 | H22B | 120.0° | 120.0° |
| C20 | C22 | H22A | H22B | 120.0° | 120.0° |
| C22 | C20 | C23 | H23 | 62.1° | 180.0° |
| C22 | C20 | C23 | H23A | 57.9° | 60.1° |
| C22 | C20 | C23 | H23B | 177.9° | 60.0° |
| C23 | C20 | C21 | H21 | 62.1° | 180.0° |
| C23 | C20 | C21 | H21A | 57.9° | 60.0° |
| C23 | C20 | C21 | H21B | 177.9° | 60.0° |
| C23 | C20 | C22 | H22 | 61.7° | 60.0° |
| C23 | C20 | C22 | H22A | 178.3° | 60.0° |
| C23 | C20 | C22 | H22B | 58.3° | 180.0° |
| C20 | C23 | H23 | H23A | 120.0° | 120.0° |
| C20 | C23 | H23 | H23B | 120.0° | 120.0° |
| C20 | C23 | H23A | H23B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.1° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
