2X6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C5 | C | sing | 1.53Å | 1.56Å | |
| N1 | C6 | sing | 1.39Å | 1.37Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C6 | N6 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| N6 | C12 | sing | 1.32Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | N4 | sing | 1.38Å | 1.38Å | |
| C12 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | N3 | sing | 1.35Å | 1.42Å | |
| C13 | N4 | sing | 1.40Å | 1.41Å | |
| C13 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C20 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.44Å | |
| N3 | C11 | doub | 1.30Å | 1.31Å | |
| C18 | N5 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.39Å | |
| C10 | N2 | sing | 1.35Å | 1.41Å | |
| C10 | O | doub | 1.22Å | 1.24Å | |
| N5 | C19 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| N | H20 | sing | 1.01Å | 1.00Å | |
| N | H21 | sing | 1.01Å | 1.00Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 111.4° | 109.5° |
| C3 | C4 | C5 | 111.6° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C3 | C4 | H17 | 108.9° | 109.5° |
| C3 | C4 | H18 | 108.9° | 109.5° |
| C3 | C2 | C1 | 111.4° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.4° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C2 | C3 | H6 | 109.0° | 109.4° |
| C4 | C5 | N1 | 109.5° | 109.4° |
| C4 | C5 | C | 109.8° | 109.5° |
| C4 | C5 | H16 | 109.0° | 109.5° |
| C5 | C4 | H17 | 109.0° | 109.4° |
| C5 | C4 | H18 | 108.9° | 109.4° |
| C2 | C1 | C | 112.0° | 109.5° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C2 | C1 | H2 | 108.8° | 109.4° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| N1 | C5 | C | 110.4° | 109.4° |
| C5 | N1 | C6 | 123.3° | 120.0° |
| C5 | N1 | H15 | 105.9° | 120.0° |
| N1 | C5 | H16 | 109.7° | 109.5° |
| C5 | C | C1 | 108.6° | 109.5° |
| C5 | C | N | 108.4° | 109.4° |
| C | C5 | H16 | 108.5° | 109.5° |
| C5 | C | H19 | 109.1° | 109.5° |
| N1 | C6 | N6 | 117.5° | 119.2° |
| N1 | C6 | C7 | 118.4° | 119.2° |
| C6 | N1 | H15 | 105.9° | 120.0° |
| C1 | C | N | 110.6° | 109.5° |
| C | C1 | H1 | 108.9° | 109.5° |
| C | C1 | H2 | 108.8° | 109.5° |
| C1 | C | H19 | 109.7° | 109.5° |
| N | C | H19 | 110.4° | 109.5° |
| C | N | H20 | 109.5° | 111.0° |
| C | N | H21 | 109.5° | 111.0° |
| N6 | C6 | C7 | 124.0° | 121.6° |
| C6 | N6 | C12 | 117.0° | 122.2° |
| C6 | C7 | C8 | 117.6° | 118.7° |
| C6 | C7 | H14 | 121.2° | 120.6° |
| C14 | C15 | C16 | 122.2° | 120.6° |
| C15 | C14 | C13 | 121.2° | 120.6° |
| C15 | C14 | H8 | 119.4° | 119.7° |
| C14 | C15 | H9 | 118.9° | 119.7° |
| C15 | C16 | C17 | 118.0° | 119.9° |
| C16 | C15 | H9 | 118.9° | 119.7° |
| C15 | C16 | H10 | 121.0° | 120.1° |
| N6 | C12 | N4 | 119.8° | 120.1° |
| N6 | C12 | C9 | 122.5° | 119.9° |
| C7 | C8 | C9 | 120.8° | 118.2° |
| C7 | C8 | N3 | 118.0° | 122.6° |
| C8 | C7 | H14 | 121.2° | 120.7° |
| C14 | C13 | N4 | 125.9° | 120.2° |
| C14 | C13 | C18 | 117.0° | 119.6° |
| C13 | C14 | H8 | 119.4° | 119.7° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | C20 | 132.2° | 134.0° |
| C17 | C16 | H10 | 121.0° | 120.0° |
| N4 | C12 | C9 | 117.7° | 120.1° |
| C12 | N4 | C13 | 128.2° | 120.0° |
| C12 | N4 | H23 | 115.9° | 120.0° |
| C12 | C9 | C8 | 118.0° | 119.3° |
| C12 | C9 | C10 | 122.5° | 122.7° |
| C9 | C8 | N3 | 121.2° | 119.2° |
| C8 | C9 | C10 | 119.5° | 118.0° |
| C8 | N3 | C11 | 117.6° | 121.3° |
| N4 | C13 | C18 | 117.1° | 120.2° |
| C13 | N4 | H23 | 115.9° | 120.1° |
| C13 | C18 | C17 | 121.2° | 119.3° |
| C13 | C18 | N5 | 131.2° | 133.5° |
| C18 | C17 | C20 | 107.5° | 106.0° |
| C17 | C18 | N5 | 107.6° | 107.2° |
| C17 | C20 | C19 | 107.3° | 107.0° |
| C17 | C20 | H12 | 126.4° | 126.5° |
| C9 | C10 | N2 | 116.8° | 117.3° |
| C9 | C10 | O | 125.7° | 121.3° |
| N3 | C11 | N2 | 125.2° | 123.3° |
| N3 | C11 | H7 | 117.4° | 118.4° |
| C18 | N5 | C19 | 108.3° | 109.8° |
| C18 | N5 | H24 | 125.8° | 125.1° |
| C20 | C19 | N5 | 109.4° | 109.9° |
| C20 | C19 | H11 | 125.3° | 125.0° |
| C19 | C20 | H12 | 126.4° | 126.5° |
| C11 | N2 | C10 | 119.7° | 120.8° |
| N2 | C11 | H7 | 117.4° | 118.3° |
| C11 | N2 | H13 | 120.1° | 119.7° |
| N2 | C10 | O | 117.5° | 121.3° |
| C10 | N2 | H13 | 120.1° | 119.5° |
| N5 | C19 | H11 | 125.3° | 125.1° |
| C19 | N5 | H24 | 125.9° | 125.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H17 | C4 | H18 | 109.5° | 109.4° |
| H20 | N | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H5 | 120.3° | 120.0° |
| C4 | C3 | C2 | H6 | 120.3° | 119.9° |
| C3 | C4 | C5 | H17 | 120.3° | 120.0° |
| C3 | C4 | C5 | H18 | 120.3° | 120.0° |
| C4 | C3 | C2 | C1 | 53.8° | 60.0° |
| C3 | C4 | C5 | N1 | 179.0° | 60.0° |
| C3 | C4 | C5 | C | 57.6° | 60.0° |
| C4 | C3 | C2 | H3 | 66.5° | 60.1° |
| C4 | C3 | C2 | H4 | 174.1° | 180.0° |
| C4 | C3 | H5 | H6 | 119.1° | 120.0° |
| C3 | C4 | C5 | H16 | 61.1° | 180.0° |
| C3 | C4 | H17 | H18 | 119.0° | 120.0° |
| C2 | C3 | C4 | C5 | 55.4° | 60.0° |
| C3 | C2 | C1 | H3 | 120.3° | 120.0° |
| C3 | C2 | C1 | H4 | 120.3° | 120.0° |
| C3 | C2 | C1 | C | 56.5° | 60.0° |
| C3 | C2 | C1 | H1 | 176.9° | 60.0° |
| C3 | C2 | C1 | H2 | 63.9° | 180.0° |
| C3 | C2 | H3 | H4 | 119.1° | 119.9° |
| C2 | C3 | H5 | H6 | 119.1° | 120.0° |
| C2 | C3 | C4 | H17 | 175.7° | 60.0° |
| C2 | C3 | C4 | H18 | 64.9° | 180.0° |
| C4 | C5 | N1 | C | 121.0° | 119.9° |
| C4 | C5 | N1 | H16 | 119.5° | 120.0° |
| C4 | C5 | C | H16 | 119.0° | 120.0° |
| C4 | C5 | N1 | C6 | 160.7° | 85.0° |
| C4 | C5 | C | C1 | 58.2° | 60.0° |
| C4 | C5 | C | N | 62.0° | 180.0° |
| C5 | C4 | C3 | H5 | 175.7° | 180.0° |
| C5 | C4 | C3 | H6 | 64.9° | 60.0° |
| C4 | C5 | N1 | H15 | 38.8° | 95.0° |
| C5 | C4 | H17 | H18 | 119.1° | 119.9° |
| C4 | C5 | C | H19 | 177.7° | 60.1° |
| C2 | C1 | C | C5 | 58.0° | 60.0° |
| C2 | C1 | C | H1 | 120.4° | 120.0° |
| C2 | C1 | C | H2 | 120.4° | 120.0° |
| C2 | C1 | C | N | 60.9° | 180.0° |
| C2 | C1 | H1 | H2 | 118.8° | 120.0° |
| C1 | C2 | H3 | H4 | 119.1° | 120.0° |
| C1 | C2 | C3 | H5 | 174.1° | 180.0° |
| C1 | C2 | C3 | H6 | 66.5° | 60.0° |
| C2 | C1 | C | H19 | 177.2° | 60.0° |
| N1 | C5 | C | H16 | 120.2° | 120.0° |
| C5 | N1 | C6 | H15 | 121.9° | 180.0° |
| N1 | C5 | C | C1 | 179.0° | 60.0° |
| N1 | C5 | C | N | 58.8° | 60.0° |
| C5 | N1 | C6 | N6 | 0.1° | 180.0° |
| C5 | N1 | C6 | C7 | 180.0° | 0.4° |
| N1 | C5 | C4 | H17 | 60.8° | 180.0° |
| N1 | C5 | C4 | H18 | 58.7° | 60.1° |
| N1 | C5 | C | H19 | 61.5° | 180.0° |
| C | C5 | N1 | C6 | 78.3° | 155.0° |
| C5 | C | C1 | N | 118.8° | 120.0° |
| C5 | C | C1 | H19 | 119.2° | 120.0° |
| C5 | C | N | H19 | 119.5° | 120.0° |
| C5 | C | C1 | H1 | 178.4° | 60.0° |
| C5 | C | C1 | H2 | 62.4° | 179.9° |
| C | C5 | N1 | H15 | 159.8° | 25.0° |
| C | C5 | C4 | H17 | 177.9° | 60.1° |
| C | C5 | C4 | H18 | 62.7° | 180.0° |
| C5 | C | N | H20 | 180.0° | 180.0° |
| C5 | C | N | H21 | 60.0° | 56.1° |
| N1 | C6 | N6 | C7 | 179.9° | 179.6° |
| N1 | C6 | N6 | C12 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 180.0° | 179.7° |
| N1 | C6 | C7 | H14 | 0.0° | 0.4° |
| C6 | N1 | C5 | H16 | 41.2° | 35.0° |
| C1 | C | N | H19 | 121.6° | 120.0° |
| C | C1 | H1 | H2 | 118.8° | 120.1° |
| C | C1 | C2 | H3 | 63.8° | 60.0° |
| C | C1 | C2 | H4 | 176.8° | 180.0° |
| C1 | C | C5 | H16 | 60.8° | 180.0° |
| C1 | C | N | H20 | 61.0° | 60.0° |
| C1 | C | N | H21 | 179.0° | 176.1° |
| N | C | C1 | H1 | 59.5° | 60.0° |
| N | C | C1 | H2 | 178.8° | 60.1° |
| N | C | C5 | H16 | 179.0° | 60.0° |
| C | N | H20 | H21 | 120.0° | 123.9° |
| N6 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | N6 | C12 | N4 | 180.0° | 180.0° |
| C6 | N6 | C12 | C9 | 0.0° | 0.6° |
| N6 | C6 | C7 | H14 | 179.9° | 180.0° |
| N6 | C6 | N1 | H15 | 122.0° | 0.0° |
| C7 | C6 | N6 | C12 | 0.0° | 0.3° |
| C6 | C7 | C8 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | N3 | 180.0° | 179.8° |
| C7 | C6 | N1 | H15 | 58.1° | 179.7° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | N4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.1° | 0.3° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | C20 | 180.0° | 180.0° |
| C16 | C15 | C14 | H8 | 179.9° | 179.9° |
| N6 | C12 | N4 | C9 | 180.0° | 179.5° |
| N6 | C12 | C9 | C8 | 0.0° | 0.5° |
| N6 | C12 | N4 | C13 | 0.0° | 7.0° |
| N6 | C12 | C9 | C10 | 180.0° | 179.7° |
| N6 | C12 | N4 | H23 | 180.0° | 173.0° |
| C7 | C8 | C9 | C12 | 0.0° | 0.2° |
| C7 | C8 | C9 | N3 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 180.0° | 180.0° |
| C7 | C8 | N3 | C11 | 180.0° | 179.8° |
| C14 | C13 | N4 | C12 | 0.0° | 19.0° |
| C14 | C13 | N4 | C18 | 180.0° | 179.6° |
| C14 | C13 | C18 | C17 | 0.0° | 0.7° |
| C14 | C13 | C18 | N5 | 180.0° | 179.8° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C14 | C13 | N4 | H23 | 180.0° | 161.0° |
| C16 | C17 | C18 | C13 | 0.0° | 0.7° |
| C16 | C17 | C18 | C20 | 180.0° | 179.8° |
| C16 | C17 | C18 | N5 | 180.0° | 179.7° |
| C16 | C17 | C20 | C19 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C20 | H12 | 0.0° | 0.0° |
| N4 | C12 | C9 | C8 | 180.0° | 180.0° |
| C12 | N4 | C13 | H23 | 180.0° | 180.0° |
| C12 | N4 | C13 | C18 | 180.0° | 161.4° |
| N4 | C12 | C9 | C10 | 0.0° | 0.3° |
| C12 | C9 | C8 | C10 | 180.0° | 179.8° |
| C12 | C9 | C8 | N3 | 180.0° | 180.0° |
| C9 | C12 | N4 | C13 | 180.0° | 173.5° |
| C12 | C9 | C10 | N2 | 180.0° | 179.8° |
| C12 | C9 | C10 | O | 0.0° | 0.2° |
| C9 | C12 | N4 | H23 | 0.0° | 6.5° |
| C9 | C8 | N3 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | N2 | 0.0° | 0.4° |
| C8 | C9 | C10 | O | 180.0° | 180.0° |
| C9 | C8 | C7 | H14 | 179.9° | 180.0° |
| N3 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | N3 | C11 | N2 | 0.1° | 0.0° |
| C8 | N3 | C11 | H7 | 179.9° | 179.7° |
| N3 | C8 | C7 | H14 | 0.0° | 0.2° |
| N4 | C13 | C18 | C17 | 180.0° | 179.7° |
| N4 | C13 | C18 | N5 | 0.0° | 0.2° |
| N4 | C13 | C14 | H8 | 0.1° | 0.1° |
| C13 | C18 | C17 | N5 | 180.0° | 179.6° |
| C13 | C18 | C17 | C20 | 180.0° | 179.6° |
| C13 | C18 | N5 | C19 | 180.0° | 179.2° |
| C18 | C13 | C14 | H8 | 179.9° | 179.7° |
| C18 | C13 | N4 | H23 | 0.0° | 18.6° |
| C13 | C18 | N5 | H24 | 0.0° | 0.2° |
| C18 | C17 | C20 | C19 | 0.0° | 0.3° |
| C17 | C18 | N5 | C19 | 0.0° | 0.4° |
| C18 | C17 | C16 | H10 | 179.9° | 179.7° |
| C18 | C17 | C20 | H12 | 180.0° | 179.7° |
| C17 | C18 | N5 | H24 | 180.0° | 179.7° |
| C20 | C17 | C18 | N5 | 0.0° | 0.0° |
| C17 | C20 | C19 | H12 | 180.0° | 180.0° |
| C17 | C20 | C19 | N5 | 0.0° | 0.5° |
| C20 | C17 | C16 | H10 | 0.0° | 0.0° |
| C17 | C20 | C19 | H11 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 0.1° | 0.5° |
| C9 | C10 | N2 | O | 180.0° | 179.5° |
| C9 | C10 | N2 | H13 | 179.9° | 179.5° |
| N3 | C11 | N2 | H7 | 180.0° | 179.7° |
| N3 | C11 | N2 | C10 | 0.1° | 0.3° |
| N3 | C11 | N2 | H13 | 179.9° | 179.7° |
| C18 | N5 | C19 | C20 | 0.0° | 0.5° |
| C18 | N5 | C19 | H24 | 180.0° | 179.4° |
| C18 | N5 | C19 | H11 | 180.0° | 179.9° |
| C20 | C19 | N5 | H11 | 180.0° | 179.5° |
| C20 | C19 | N5 | H24 | 180.0° | 179.9° |
| C11 | N2 | C10 | H13 | 180.0° | 180.0° |
| C11 | N2 | C10 | O | 180.0° | 180.0° |
| C10 | N2 | C11 | H7 | 179.9° | 180.0° |
| O | C10 | N2 | H13 | 0.0° | 0.1° |
| N5 | C19 | C20 | H12 | 180.0° | 179.5° |
| H1 | C1 | C2 | H3 | 56.6° | 180.0° |
| H1 | C1 | C2 | H4 | 62.8° | 60.0° |
| H1 | C1 | C | H19 | 62.5° | 180.0° |
| H2 | C1 | C2 | H3 | 175.9° | 60.0° |
| H2 | C1 | C2 | H4 | 56.4° | 60.0° |
| H2 | C1 | C | H19 | 56.8° | 59.9° |
| H3 | C2 | C3 | H5 | 53.8° | 60.0° |
| H3 | C2 | C3 | H6 | 173.3° | 180.0° |
| H4 | C2 | C3 | H5 | 65.6° | 59.9° |
| H4 | C2 | C3 | H6 | 53.8° | 60.1° |
| H5 | C3 | C4 | H17 | 64.0° | 60.0° |
| H5 | C3 | C4 | H18 | 55.4° | 60.0° |
| H6 | C3 | C4 | H17 | 55.5° | 180.0° |
| H6 | C3 | C4 | H18 | 174.8° | 60.0° |
| H7 | C11 | N2 | H13 | 0.1° | 0.0° |
| H8 | C14 | C15 | H9 | 0.1° | 0.0° |
| H9 | C15 | C16 | H10 | 0.0° | 0.0° |
| H11 | C19 | C20 | H12 | 0.0° | 0.1° |
| H11 | C19 | N5 | H24 | 0.0° | 0.6° |
| H15 | N1 | C5 | H16 | 80.7° | 145.0° |
| H16 | C5 | C4 | H17 | 59.2° | 60.0° |
| H16 | C5 | C4 | H18 | 178.6° | 59.9° |
| H16 | C5 | C | H19 | 58.7° | 60.0° |
| H19 | C | N | H20 | 60.5° | 60.0° |
| H19 | C | N | H21 | 59.5° | 63.9° |
