7X7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.73Å | 1.73Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.37Å | 1.37Å | |
| C4 | C6 | doub | 1.37Å | 1.37Å | Aromatic |
| O1 | C5 | sing | 1.44Å | 1.44Å | |
| C5 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C6 | sing | 1.37Å | 1.37Å | |
| C6 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C8 | sing | 1.41Å | 1.41Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N5 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | N3 | sing | 1.42Å | 1.42Å | |
| C11 | N5 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | C12 | sing | 1.40Å | 1.40Å | |
| C12 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N4 | sing | 1.41Å | 1.41Å | |
| N4 | C18 | sing | 1.44Å | 1.44Å | |
| N4 | C21 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5C1 | sing | 1.10Å | 1.10Å | |
| C5 | H5C2 | sing | 1.10Å | 1.10Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | HA | sing | 1.00Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 120.2° | 120.2° |
| CL1 | C1 | C7 | 118.3° | 118.3° |
| C2 | C1 | C7 | 121.4° | 121.4° |
| C1 | C2 | C3 | 120.6° | 120.6° |
| C1 | C2 | H2 | 119.7° | 119.7° |
| C1 | C7 | C6 | 116.9° | 116.9° |
| C1 | C7 | N1 | 123.4° | 123.4° |
| C2 | C3 | C4 | 116.9° | 116.9° |
| C3 | C2 | H2 | 119.7° | 119.7° |
| C2 | C3 | H3 | 121.5° | 121.6° |
| C3 | C4 | O1 | 127.6° | 127.6° |
| C3 | C4 | C6 | 121.9° | 121.9° |
| C4 | C3 | H3 | 121.6° | 121.5° |
| O1 | C4 | C6 | 110.5° | 110.5° |
| C4 | O1 | C5 | 102.2° | 102.2° |
| C4 | C6 | O2 | 113.5° | 113.5° |
| C4 | C6 | C7 | 122.2° | 122.2° |
| O1 | C5 | O2 | 112.9° | 112.9° |
| O1 | C5 | H5C1 | 108.4° | 108.4° |
| O1 | C5 | H5C2 | 107.6° | 107.6° |
| C5 | O2 | C6 | 100.6° | 100.6° |
| O2 | C5 | H5C1 | 108.3° | 108.3° |
| O2 | C5 | H5C2 | 107.6° | 107.6° |
| O2 | C6 | C7 | 124.3° | 124.3° |
| C6 | C7 | N1 | 119.7° | 119.7° |
| C7 | N1 | C8 | 123.1° | 123.1° |
| C7 | N1 | H1 | 118.5° | 118.5° |
| N1 | C8 | C9 | 119.3° | 119.3° |
| N1 | C8 | N5 | 117.2° | 117.2° |
| C8 | N1 | H1 | 118.5° | 118.5° |
| C9 | C8 | N5 | 123.4° | 123.4° |
| C8 | C9 | C10 | 116.2° | 116.2° |
| C8 | C9 | H9 | 121.9° | 121.9° |
| C8 | N5 | C11 | 115.4° | 115.4° |
| C9 | C10 | N2 | 122.1° | 122.1° |
| C10 | C9 | H9 | 121.9° | 121.9° |
| C9 | C10 | H10 | 119.0° | 119.0° |
| C10 | N2 | C11 | 118.0° | 118.0° |
| N2 | C10 | H10 | 119.0° | 119.0° |
| N2 | C11 | N3 | 113.8° | 113.8° |
| N2 | C11 | N5 | 124.9° | 124.9° |
| N3 | C11 | N5 | 121.3° | 121.3° |
| C11 | N3 | C12 | 126.3° | 126.3° |
| C11 | N3 | HA | 116.9° | 116.9° |
| N3 | C12 | C13 | 122.7° | 122.7° |
| N3 | C12 | C17 | 118.4° | 118.4° |
| C12 | N3 | HA | 116.9° | 116.9° |
| C13 | C12 | C17 | 118.9° | 118.9° |
| C12 | C13 | C14 | 120.3° | 120.3° |
| C12 | C13 | H13 | 119.8° | 119.8° |
| C12 | C17 | C16 | 121.6° | 121.6° |
| C12 | C17 | H17 | 119.2° | 119.2° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.4° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.8° | 119.8° |
| C15 | C16 | C17 | 118.9° | 118.9° |
| C15 | C16 | N4 | 118.8° | 118.8° |
| C16 | C15 | H15 | 119.8° | 119.8° |
| C17 | C16 | N4 | 122.3° | 122.3° |
| C16 | C17 | H17 | 119.2° | 119.2° |
| C16 | N4 | C18 | 117.0° | 117.0° |
| C16 | N4 | C21 | 112.2° | 112.2° |
| C18 | N4 | C21 | 113.1° | 113.1° |
| N4 | C18 | C19 | 108.2° | 108.2° |
| N4 | C18 | H181 | 109.9° | 109.9° |
| N4 | C18 | H182 | 110.2° | 110.2° |
| N4 | C21 | C20 | 106.5° | 106.5° |
| N4 | C21 | H211 | 110.5° | 110.5° |
| N4 | C21 | H212 | 111.1° | 111.1° |
| C18 | C19 | O3 | 110.9° | 110.9° |
| C19 | C18 | H181 | 109.9° | 109.9° |
| C19 | C18 | H182 | 110.2° | 110.2° |
| C18 | C19 | H191 | 109.0° | 109.0° |
| C18 | C19 | H192 | 108.7° | 108.7° |
| C19 | O3 | C20 | 108.7° | 108.7° |
| O3 | C19 | H191 | 109.0° | 109.0° |
| O3 | C19 | H192 | 108.7° | 108.7° |
| O3 | C20 | C21 | 107.5° | 107.5° |
| O3 | C20 | H201 | 110.1° | 110.1° |
| O3 | C20 | H202 | 110.6° | 110.6° |
| C20 | C21 | H211 | 110.5° | 110.5° |
| C20 | C21 | H212 | 111.1° | 111.1° |
| C21 | C20 | H201 | 110.1° | 110.2° |
| C21 | C20 | H202 | 110.6° | 110.6° |
| H5C1 | C5 | H5C2 | 112.1° | 112.1° |
| H181 | C18 | H182 | 108.5° | 108.5° |
| H211 | C21 | H212 | 107.2° | 107.1° |
| H191 | C19 | H192 | 110.6° | 110.6° |
| H201 | C20 | H202 | 108.0° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C7 | 179.3° | 179.3° |
| CL1 | C1 | C2 | C3 | 179.7° | 179.7° |
| CL1 | C1 | C7 | C6 | 179.5° | 179.5° |
| CL1 | C1 | C7 | N1 | 0.5° | 0.5° |
| CL1 | C1 | C2 | H2 | 0.4° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 1.0° |
| C2 | C1 | C7 | C6 | 1.2° | 1.2° |
| C2 | C1 | C7 | N1 | 179.8° | 179.8° |
| C1 | C2 | C3 | H3 | 179.0° | 179.0° |
| C7 | C1 | C2 | C3 | 0.4° | 0.4° |
| C1 | C7 | C6 | C4 | 0.8° | 0.8° |
| C1 | C7 | C6 | O2 | 177.8° | 177.8° |
| C1 | C7 | C6 | N1 | 179.0° | 179.0° |
| C1 | C7 | N1 | C8 | 109.4° | 109.4° |
| C7 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C7 | N1 | H1 | 70.6° | 70.6° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 179.2° | 179.2° |
| C2 | C3 | C4 | C6 | 1.4° | 1.4° |
| C3 | C4 | O1 | C6 | 179.4° | 179.4° |
| C3 | C4 | O1 | C5 | 176.1° | 176.1° |
| C3 | C4 | C6 | O2 | 179.3° | 179.3° |
| C3 | C4 | C6 | C7 | 0.6° | 0.6° |
| C4 | C3 | C2 | H2 | 179.0° | 179.0° |
| C4 | O1 | C5 | O2 | 6.4° | 6.4° |
| O1 | C4 | C6 | O2 | 1.3° | 1.3° |
| O1 | C4 | C6 | C7 | 180.0° | 180.0° |
| O1 | C4 | C3 | H3 | 0.7° | 0.8° |
| C4 | O1 | C5 | H5C1 | 126.4° | 126.4° |
| C4 | O1 | C5 | H5C2 | 112.2° | 112.2° |
| C6 | C4 | O1 | C5 | 4.5° | 4.5° |
| C4 | C6 | O2 | C5 | 2.6° | 2.6° |
| C4 | C6 | O2 | C7 | 178.7° | 178.7° |
| C4 | C6 | C7 | N1 | 179.8° | 179.8° |
| C6 | C4 | C3 | H3 | 178.6° | 178.6° |
| O1 | C5 | O2 | H5C1 | 120.0° | 120.0° |
| O1 | C5 | O2 | H5C2 | 118.5° | 118.5° |
| O1 | C5 | O2 | C6 | 5.6° | 5.6° |
| O1 | C5 | H5C1 | H5C2 | 118.6° | 118.6° |
| C5 | O2 | C6 | C7 | 176.1° | 176.1° |
| O2 | C5 | H5C1 | H5C2 | 118.6° | 118.6° |
| O2 | C6 | C7 | N1 | 1.2° | 1.2° |
| C6 | O2 | C5 | H5C1 | 125.6° | 125.6° |
| C6 | O2 | C5 | H5C2 | 113.0° | 113.0° |
| C6 | C7 | N1 | C8 | 69.5° | 69.5° |
| C6 | C7 | N1 | H1 | 110.5° | 110.5° |
| C7 | N1 | C8 | H1 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 0.4° | 0.4° |
| C7 | N1 | C8 | N5 | 179.9° | 179.9° |
| N1 | C8 | C9 | N5 | 179.5° | 179.5° |
| N1 | C8 | C9 | C10 | 179.8° | 179.8° |
| N1 | C8 | N5 | C11 | 179.2° | 179.2° |
| N1 | C8 | C9 | H9 | 0.2° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N2 | 1.0° | 1.0° |
| C9 | C8 | N5 | C11 | 1.3° | 1.3° |
| C9 | C8 | N1 | H1 | 179.6° | 179.6° |
| C8 | C9 | C10 | H10 | 178.9° | 178.9° |
| N5 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | N5 | C11 | N2 | 1.1° | 1.1° |
| C8 | N5 | C11 | N3 | 178.5° | 178.5° |
| N5 | C8 | N1 | H1 | 0.1° | 0.1° |
| N5 | C8 | C9 | H9 | 179.6° | 179.6° |
| C9 | C10 | N2 | H10 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 1.3° | 1.3° |
| C10 | N2 | C11 | N3 | 179.8° | 179.8° |
| C10 | N2 | C11 | N5 | 0.2° | 0.2° |
| N2 | C10 | C9 | H9 | 179.0° | 179.0° |
| N2 | C11 | N3 | N5 | 179.6° | 179.6° |
| N2 | C11 | N3 | C12 | 168.9° | 168.9° |
| C11 | N2 | C10 | H10 | 178.7° | 178.7° |
| N2 | C11 | N3 | HA | 11.1° | 11.1° |
| C11 | N3 | C12 | HA | 180.0° | 180.0° |
| C11 | N3 | C12 | C13 | 0.8° | 0.8° |
| C11 | N3 | C12 | C17 | 178.4° | 178.4° |
| N5 | C11 | N3 | C12 | 11.4° | 11.4° |
| N5 | C11 | N3 | HA | 168.5° | 168.5° |
| N3 | C12 | C13 | C17 | 179.2° | 179.2° |
| N3 | C12 | C13 | C14 | 179.1° | 179.1° |
| N3 | C12 | C17 | C16 | 179.7° | 179.7° |
| N3 | C12 | C13 | H13 | 0.9° | 0.9° |
| N3 | C12 | C17 | H17 | 0.2° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.4° |
| C13 | C12 | C17 | C16 | 0.5° | 0.5° |
| C13 | C12 | N3 | HA | 179.2° | 179.2° |
| C13 | C12 | C17 | H17 | 179.5° | 179.5° |
| C12 | C13 | C14 | H14 | 179.6° | 179.6° |
| C17 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C17 | C16 | C15 | 0.8° | 0.8° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C12 | C17 | C16 | N4 | 180.0° | 180.0° |
| C17 | C12 | N3 | HA | 1.6° | 1.6° |
| C17 | C12 | C13 | H13 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.5° |
| C14 | C15 | C16 | N4 | 179.7° | 179.7° |
| C15 | C14 | C13 | H13 | 179.6° | 179.6° |
| C15 | C16 | C17 | N4 | 179.2° | 179.2° |
| C15 | C16 | N4 | C18 | 170.2° | 170.2° |
| C15 | C16 | N4 | C21 | 37.1° | 37.1° |
| C15 | C16 | C17 | H17 | 179.1° | 179.2° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C17 | C16 | N4 | C18 | 10.6° | 10.6° |
| C17 | C16 | N4 | C21 | 143.7° | 143.7° |
| C17 | C16 | C15 | H15 | 179.5° | 179.5° |
| C16 | N4 | C18 | C21 | 132.7° | 132.7° |
| C16 | N4 | C18 | C19 | 172.1° | 172.1° |
| C16 | N4 | C21 | C20 | 165.1° | 165.1° |
| N4 | C16 | C17 | H17 | 0.0° | 0.0° |
| N4 | C16 | C15 | H15 | 0.3° | 0.3° |
| C16 | N4 | C18 | H181 | 52.2° | 52.2° |
| C16 | N4 | C18 | H182 | 67.3° | 67.3° |
| C16 | N4 | C21 | H211 | 75.0° | 74.9° |
| C16 | N4 | C21 | H212 | 43.9° | 43.9° |
| N4 | C18 | C19 | H181 | 120.0° | 120.0° |
| N4 | C18 | C19 | H182 | 120.5° | 120.5° |
| N4 | C18 | C19 | O3 | 55.2° | 55.2° |
| C18 | N4 | C21 | C20 | 60.0° | 60.0° |
| N4 | C18 | H181 | H182 | 120.5° | 120.5° |
| C18 | N4 | C21 | H211 | 60.0° | 60.1° |
| C18 | N4 | C21 | H212 | 178.9° | 178.9° |
| N4 | C18 | C19 | H191 | 64.8° | 64.8° |
| N4 | C18 | C19 | H192 | 174.6° | 174.6° |
| C21 | N4 | C18 | C19 | 55.2° | 55.2° |
| N4 | C21 | C20 | O3 | 63.8° | 63.8° |
| N4 | C21 | C20 | H211 | 120.0° | 120.0° |
| N4 | C21 | C20 | H212 | 121.2° | 121.2° |
| C21 | N4 | C18 | H181 | 175.1° | 175.1° |
| C21 | N4 | C18 | H182 | 65.4° | 65.4° |
| N4 | C21 | H211 | H212 | 121.2° | 121.2° |
| N4 | C21 | C20 | H201 | 56.2° | 56.2° |
| N4 | C21 | C20 | H202 | 175.4° | 175.4° |
| C18 | C19 | O3 | H191 | 120.0° | 120.0° |
| C18 | C19 | O3 | H192 | 119.4° | 119.4° |
| C18 | C19 | O3 | C20 | 62.6° | 62.6° |
| C19 | C18 | H181 | H182 | 120.6° | 120.6° |
| C18 | C19 | H191 | H192 | 119.5° | 119.5° |
| C19 | O3 | C20 | C21 | 66.6° | 66.6° |
| O3 | C19 | C18 | H181 | 175.2° | 175.2° |
| O3 | C19 | C18 | H182 | 65.3° | 65.3° |
| O3 | C19 | H191 | H192 | 119.4° | 119.4° |
| C19 | O3 | C20 | H201 | 53.3° | 53.4° |
| C19 | O3 | C20 | H202 | 172.6° | 172.6° |
| O3 | C20 | C21 | H201 | 120.0° | 120.0° |
| O3 | C20 | C21 | H202 | 120.8° | 120.8° |
| O3 | C20 | C21 | H211 | 56.2° | 56.2° |
| O3 | C20 | C21 | H212 | 175.0° | 175.0° |
| C20 | O3 | C19 | H191 | 57.4° | 57.4° |
| C20 | O3 | C19 | H192 | 178.0° | 178.0° |
| O3 | C20 | H201 | H202 | 120.8° | 120.8° |
| C20 | C21 | H211 | H212 | 121.2° | 121.2° |
| C21 | C20 | H201 | H202 | 120.8° | 120.8° |
| H2 | C2 | C3 | H3 | 1.0° | 1.0° |
| H9 | C9 | C10 | H10 | 1.0° | 1.0° |
| H13 | C13 | C14 | H14 | 0.4° | 0.4° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H181 | C18 | C19 | H191 | 55.2° | 55.2° |
| H181 | C18 | C19 | H192 | 65.4° | 65.4° |
| H182 | C18 | C19 | H191 | 174.7° | 174.7° |
| H182 | C18 | C19 | H192 | 54.1° | 54.1° |
| H211 | C21 | C20 | H201 | 176.2° | 176.2° |
| H211 | C21 | C20 | H202 | 64.6° | 64.6° |
| H212 | C21 | C20 | H201 | 65.0° | 65.0° |
| H212 | C21 | C20 | H202 | 54.3° | 54.3° |
