X25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C13 | sing | 1.46Å | 1.37Å | Aromatic |
| C2 | O | sing | 1.35Å | 1.19Å | Aromatic |
| C2 | C14 | sing | 1.47Å | 1.32Å | |
| O | C3 | sing | 1.35Å | 1.29Å | Aromatic |
| C14 | N1 | doub | 1.32Å | 1.30Å | Aromatic |
| C14 | O2 | sing | 1.34Å | 1.18Å | Aromatic |
| N1 | C15 | sing | 1.34Å | 1.29Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.57Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | O2 | sing | 1.21Å | 1.29Å | Aromatic |
| C3 | C13 | sing | 1.41Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.35Å | Aromatic |
| C13 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.35Å | |
| O1 | C8 | sing | 1.43Å | 1.40Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C8 | C12 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | N | sing | 1.47Å | 1.44Å | |
| N | C11 | sing | 1.47Å | 1.41Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 132.6° | 126.9° |
| C | C1 | C13 | 122.4° | 127.0° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.4° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C2 | C1 | C13 | 104.9° | 106.1° |
| C1 | C2 | O | 114.9° | 109.7° |
| C1 | C2 | C14 | 122.2° | 125.2° |
| C1 | C13 | C3 | 100.6° | 105.8° |
| C1 | C13 | C7 | 138.3° | 134.1° |
| O | C2 | C14 | 122.8° | 125.1° |
| C2 | O | C3 | 105.4° | 110.8° |
| C2 | C14 | N1 | 120.5° | 126.7° |
| C2 | C14 | O2 | 123.5° | 126.7° |
| O | C3 | C13 | 114.1° | 107.6° |
| O | C3 | C4 | 123.1° | 133.1° |
| N1 | C14 | O2 | 115.7° | 106.6° |
| C14 | N1 | C15 | 104.7° | 105.5° |
| C14 | O2 | N2 | 105.1° | 109.7° |
| N1 | C15 | C16 | 125.0° | 126.1° |
| N1 | C15 | N2 | 104.9° | 107.7° |
| C16 | C15 | N2 | 129.6° | 126.2° |
| C15 | C16 | C17 | 101.8° | 109.5° |
| C15 | C16 | H161 | 111.4° | 109.5° |
| C15 | C16 | H162 | 111.4° | 109.4° |
| C15 | N2 | O2 | 109.3° | 110.5° |
| C16 | C17 | C18 | 119.2° | 120.0° |
| C16 | C17 | C22 | 125.2° | 120.0° |
| C17 | C16 | H161 | 111.3° | 109.5° |
| C17 | C16 | H162 | 111.3° | 109.5° |
| C18 | C17 | C22 | 115.5° | 120.0° |
| C17 | C18 | C19 | 122.7° | 120.0° |
| C17 | C18 | H18 | 118.6° | 120.0° |
| C17 | C22 | C21 | 122.7° | 120.0° |
| C17 | C22 | H22 | 118.6° | 120.0° |
| C18 | C19 | C20 | 121.4° | 120.0° |
| C19 | C18 | H18 | 118.6° | 120.0° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C19 | C20 | C21 | 116.2° | 120.0° |
| C20 | C19 | H19 | 119.3° | 120.0° |
| C19 | C20 | H20 | 121.9° | 120.0° |
| C20 | C21 | C22 | 121.5° | 120.0° |
| C21 | C20 | H20 | 121.9° | 120.0° |
| C20 | C21 | H21 | 119.2° | 120.0° |
| C21 | C22 | H22 | 118.7° | 120.0° |
| C22 | C21 | H21 | 119.2° | 120.0° |
| C13 | C3 | C4 | 122.8° | 119.3° |
| C3 | C13 | C7 | 121.1° | 120.0° |
| C3 | C4 | C5 | 116.5° | 120.1° |
| C3 | C4 | H4 | 121.7° | 119.9° |
| C13 | C7 | C6 | 116.1° | 119.5° |
| C13 | C7 | O1 | 123.1° | 120.2° |
| C4 | C5 | C6 | 121.5° | 120.9° |
| C5 | C4 | H4 | 121.8° | 120.0° |
| C4 | C5 | H5 | 119.2° | 119.6° |
| C5 | C6 | C7 | 121.9° | 120.2° |
| C6 | C5 | H5 | 119.3° | 119.5° |
| C5 | C6 | H6 | 119.0° | 120.0° |
| C6 | C7 | O1 | 120.8° | 120.3° |
| C7 | C6 | H6 | 119.1° | 119.8° |
| C7 | O1 | C8 | 116.2° | 117.0° |
| O1 | C8 | C9 | 112.2° | 109.5° |
| O1 | C8 | C12 | 115.3° | 109.5° |
| O1 | C8 | H8 | 107.7° | 109.5° |
| C9 | C8 | C12 | 108.3° | 109.2° |
| C8 | C9 | C10 | 105.1° | 109.2° |
| C9 | C8 | H8 | 106.6° | 109.6° |
| C8 | C9 | H91C | 110.6° | 109.5° |
| C8 | C9 | H92C | 110.6° | 109.5° |
| C8 | C12 | C11 | 111.9° | 109.3° |
| C12 | C8 | H8 | 106.3° | 109.6° |
| C8 | C12 | H121 | 108.8° | 109.5° |
| C8 | C12 | H122 | 108.9° | 109.5° |
| C9 | C10 | N | 111.6° | 109.5° |
| C10 | C9 | H91C | 110.6° | 109.5° |
| C10 | C9 | H92C | 110.5° | 109.5° |
| C9 | C10 | H101 | 108.9° | 109.5° |
| C9 | C10 | H102 | 108.9° | 109.4° |
| C10 | N | C11 | 121.4° | 111.2° |
| N | C10 | H101 | 108.9° | 109.5° |
| N | C10 | H102 | 108.9° | 109.4° |
| C10 | N | H | 106.4° | 111.0° |
| N | C11 | C12 | 117.0° | 109.5° |
| C11 | N | H | 106.4° | 111.0° |
| N | C11 | H111 | 107.5° | 109.4° |
| N | C11 | H112 | 107.6° | 109.5° |
| C11 | C12 | H121 | 108.9° | 109.5° |
| C11 | C12 | H122 | 108.9° | 109.5° |
| C12 | C11 | H111 | 107.5° | 109.5° |
| C12 | C11 | H112 | 107.5° | 109.5° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C13 | 177.2° | 179.8° |
| C | C1 | C2 | O | 175.3° | 180.0° |
| C | C1 | C2 | C14 | 1.1° | 0.0° |
| C | C1 | C13 | C3 | 178.2° | 179.9° |
| C | C1 | C13 | C7 | 2.4° | 0.1° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C1 | C2 | O | C14 | 176.4° | 180.0° |
| C1 | C2 | O | C3 | 3.6° | 0.0° |
| C1 | C2 | C14 | N1 | 2.7° | 180.0° |
| C1 | C2 | C14 | O2 | 175.6° | 0.4° |
| C2 | C1 | C13 | C3 | 0.6° | 0.4° |
| C2 | C1 | C13 | C7 | 180.0° | 179.7° |
| C2 | C1 | C | HC1 | 91.9° | 90.0° |
| C2 | C1 | C | HC2 | 148.1° | 150.0° |
| C2 | C1 | C | HC3 | 28.1° | 30.0° |
| C13 | C1 | C2 | O | 1.9° | 0.2° |
| C13 | C1 | C2 | C14 | 178.3° | 179.8° |
| C1 | C13 | C3 | O | 2.9° | 0.4° |
| C1 | C13 | C3 | C7 | 179.5° | 179.9° |
| C1 | C13 | C3 | C4 | 178.4° | 179.9° |
| C1 | C13 | C7 | C6 | 179.3° | 179.2° |
| C1 | C13 | C7 | O1 | 0.3° | 0.0° |
| C13 | C1 | C | HC1 | 91.3° | 90.3° |
| C13 | C1 | C | HC2 | 28.7° | 29.7° |
| C13 | C1 | C | HC3 | 148.7° | 149.8° |
| O | C2 | C14 | N1 | 178.9° | 0.0° |
| O | C2 | C14 | O2 | 8.2° | 179.6° |
| C2 | O | C3 | C13 | 4.1° | 0.2° |
| C2 | O | C3 | C4 | 177.2° | 180.0° |
| C14 | C2 | O | C3 | 180.0° | 180.0° |
| C2 | C14 | N1 | O2 | 173.5° | 179.7° |
| C2 | C14 | N1 | C15 | 179.0° | 179.9° |
| C2 | C14 | O2 | N2 | 177.7° | 179.9° |
| O | C3 | C13 | C4 | 178.8° | 179.8° |
| O | C3 | C13 | C7 | 177.6° | 179.7° |
| O | C3 | C4 | C5 | 175.8° | 180.0° |
| O | C3 | C4 | H4 | 4.2° | 0.0° |
| C14 | N1 | C15 | C16 | 176.5° | 180.0° |
| C14 | N1 | C15 | N2 | 3.9° | 0.0° |
| N1 | C14 | O2 | N2 | 4.4° | 0.4° |
| O2 | C14 | N1 | C15 | 5.5° | 0.2° |
| C14 | O2 | N2 | C15 | 1.6° | 0.4° |
| N1 | C15 | C16 | N2 | 170.7° | 180.0° |
| N1 | C15 | C16 | C17 | 69.9° | 90.0° |
| N1 | C15 | N2 | O2 | 1.6° | 0.3° |
| N1 | C15 | C16 | H161 | 48.9° | 149.9° |
| N1 | C15 | C16 | H162 | 171.4° | 30.0° |
| C15 | C16 | C17 | H161 | 118.8° | 120.0° |
| C15 | C16 | C17 | H162 | 118.7° | 120.0° |
| C15 | C16 | C17 | C18 | 49.2° | 90.0° |
| C15 | C16 | C17 | C22 | 125.4° | 90.3° |
| C16 | C15 | N2 | O2 | 173.7° | 179.7° |
| C15 | C16 | H161 | H162 | 123.6° | 119.9° |
| N2 | C15 | C16 | C17 | 100.8° | 90.0° |
| N2 | C15 | C16 | H161 | 140.4° | 30.1° |
| N2 | C15 | C16 | H162 | 17.9° | 150.0° |
| C16 | C17 | C18 | C22 | 175.1° | 179.7° |
| C16 | C17 | C18 | C19 | 178.0° | 180.0° |
| C16 | C17 | C22 | C21 | 177.6° | 179.8° |
| C17 | C16 | H161 | H162 | 123.6° | 120.0° |
| C16 | C17 | C18 | H18 | 2.0° | 0.1° |
| C16 | C17 | C22 | H22 | 2.4° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.7° | 0.0° |
| C18 | C17 | C22 | C21 | 2.8° | 0.5° |
| C18 | C17 | C16 | H161 | 167.9° | 30.0° |
| C18 | C17 | C16 | H162 | 69.6° | 150.0° |
| C18 | C17 | C22 | H22 | 177.2° | 179.8° |
| C17 | C18 | C19 | H19 | 178.3° | 179.9° |
| C22 | C17 | C18 | C19 | 2.9° | 0.3° |
| C17 | C22 | C21 | C20 | 1.6° | 0.4° |
| C17 | C22 | C21 | H22 | 180.0° | 179.8° |
| C22 | C17 | C16 | H161 | 6.7° | 149.7° |
| C22 | C17 | C16 | H162 | 115.8° | 29.7° |
| C22 | C17 | C18 | H18 | 177.1° | 179.8° |
| C17 | C22 | C21 | H21 | 178.4° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H20 | 179.8° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | H18 | 178.3° | 179.9° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 178.4° | 179.8° |
| C21 | C20 | C19 | H19 | 179.7° | 180.0° |
| C22 | C21 | C20 | H20 | 179.8° | 179.8° |
| C13 | C3 | C4 | C5 | 2.9° | 0.3° |
| C3 | C13 | C7 | C6 | 0.1° | 0.7° |
| C3 | C13 | C7 | O1 | 179.6° | 179.9° |
| C13 | C3 | C4 | H4 | 177.1° | 179.7° |
| C4 | C3 | C13 | C7 | 1.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.6° | 0.0° |
| C3 | C4 | C5 | H5 | 176.4° | 180.0° |
| C13 | C7 | C6 | C5 | 0.7° | 1.0° |
| C13 | C7 | C6 | O1 | 179.6° | 179.2° |
| C13 | C7 | O1 | C8 | 130.2° | 175.4° |
| C13 | C7 | C6 | H6 | 179.3° | 179.6° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.7° | 0.6° |
| C4 | C5 | C6 | H6 | 177.3° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.4° |
| C5 | C6 | C7 | O1 | 179.7° | 179.8° |
| C6 | C5 | C4 | H4 | 176.4° | 180.0° |
| C6 | C7 | O1 | C8 | 49.4° | 5.4° |
| C7 | C6 | C5 | H5 | 177.3° | 179.3° |
| C7 | O1 | C8 | C9 | 124.7° | 155.2° |
| C7 | O1 | C8 | C12 | 110.7° | 85.1° |
| O1 | C7 | C6 | H6 | 0.4° | 0.4° |
| C7 | O1 | C8 | H8 | 7.7° | 35.1° |
| O1 | C8 | C9 | C12 | 128.4° | 119.9° |
| O1 | C8 | C9 | H8 | 117.6° | 120.1° |
| O1 | C8 | C12 | H8 | 119.2° | 120.1° |
| O1 | C8 | C9 | C10 | 58.5° | 177.6° |
| O1 | C8 | C12 | C11 | 72.1° | 177.6° |
| O1 | C8 | C9 | H91C | 177.8° | 62.5° |
| O1 | C8 | C9 | H92C | 60.8° | 57.6° |
| O1 | C8 | C12 | H121 | 48.3° | 57.6° |
| O1 | C8 | C12 | H122 | 167.5° | 62.5° |
| C9 | C8 | C12 | H8 | 114.2° | 120.0° |
| C8 | C9 | C10 | H91C | 119.3° | 119.9° |
| C8 | C9 | C10 | H92C | 119.3° | 120.0° |
| C8 | C9 | C10 | N | 60.4° | 59.2° |
| C9 | C8 | C12 | C11 | 54.5° | 57.7° |
| C8 | C9 | H91C | H92C | 122.0° | 120.1° |
| C9 | C8 | C12 | H121 | 174.9° | 62.3° |
| C9 | C8 | C12 | H122 | 65.8° | 177.7° |
| C8 | C9 | C10 | H101 | 179.3° | 60.8° |
| C8 | C9 | C10 | H102 | 60.0° | 179.2° |
| C12 | C8 | C9 | C10 | 69.9° | 57.7° |
| C8 | C12 | C11 | N | 28.9° | 59.2° |
| C8 | C12 | C11 | H121 | 120.3° | 119.9° |
| C8 | C12 | C11 | H122 | 120.4° | 120.0° |
| C12 | C8 | C9 | H91C | 49.4° | 177.6° |
| C12 | C8 | C9 | H92C | 170.8° | 62.3° |
| C8 | C12 | H121 | H122 | 118.9° | 120.1° |
| C8 | C12 | C11 | H111 | 150.0° | 60.8° |
| C8 | C12 | C11 | H112 | 92.2° | 179.2° |
| C9 | C10 | N | H101 | 120.3° | 120.1° |
| C9 | C10 | N | H102 | 120.3° | 119.9° |
| C9 | C10 | N | C11 | 37.3° | 61.8° |
| C10 | C9 | C8 | H8 | 176.1° | 62.3° |
| C10 | C9 | H91C | H92C | 122.0° | 120.1° |
| C9 | C10 | H101 | H102 | 119.0° | 119.9° |
| C9 | C10 | N | H | 84.3° | 174.2° |
| C10 | N | C11 | H | 121.7° | 124.0° |
| C10 | N | C11 | C12 | 21.0° | 61.8° |
| N | C10 | C9 | H91C | 59.0° | 179.1° |
| N | C10 | C9 | H92C | 179.7° | 60.7° |
| N | C10 | H101 | H102 | 119.0° | 120.0° |
| C10 | N | C11 | H111 | 142.1° | 58.3° |
| C10 | N | C11 | H112 | 100.1° | 178.2° |
| N | C11 | C12 | H111 | 121.1° | 120.0° |
| N | C11 | C12 | H112 | 121.1° | 120.0° |
| N | C11 | C12 | H121 | 149.2° | 60.8° |
| N | C11 | C12 | H122 | 91.5° | 179.1° |
| C11 | N | C10 | H101 | 157.7° | 58.3° |
| C11 | N | C10 | H102 | 83.0° | 178.3° |
| N | C11 | H111 | H112 | 116.6° | 119.9° |
| C11 | C12 | C8 | H8 | 168.7° | 62.3° |
| C11 | C12 | H121 | H122 | 118.9° | 120.1° |
| C12 | C11 | N | H | 100.7° | 174.2° |
| C12 | C11 | H111 | H112 | 116.6° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 1.7° | 0.0° |
| H22 | C22 | C21 | H21 | 1.6° | 0.0° |
| H19 | C19 | C20 | H20 | 0.3° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 3.6° | 0.0° |
| H5 | C5 | C6 | H6 | 2.7° | 0.1° |
| H8 | C8 | C9 | H91C | 64.6° | 57.6° |
| H8 | C8 | C9 | H92C | 56.8° | 177.7° |
| H8 | C8 | C12 | H121 | 70.9° | 177.7° |
| H8 | C8 | C12 | H122 | 48.3° | 57.7° |
| H91C | C9 | C10 | H101 | 61.4° | 59.1° |
| H91C | C9 | C10 | H102 | 179.3° | 60.9° |
| H92C | C9 | C10 | H101 | 60.0° | 179.2° |
| H92C | C9 | C10 | H102 | 59.3° | 59.2° |
| H121 | C12 | C11 | H111 | 89.7° | 179.2° |
| H121 | C12 | C11 | H112 | 28.1° | 59.2° |
| H122 | C12 | C11 | H111 | 29.6° | 59.1° |
| H122 | C12 | C11 | H112 | 147.4° | 60.9° |
| H101 | C10 | N | H | 36.0° | 65.8° |
| H102 | C10 | N | H | 155.4° | 54.2° |
| H | N | C11 | H111 | 20.4° | 65.8° |
| H | N | C11 | H112 | 138.2° | 54.1° |
