RKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.49Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| N4 | C17 | sing | 1.39Å | 1.32Å | |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| N1 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.48Å | |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| N5 | C18 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N6 | sing | 1.39Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.2° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| C2 | C3 | C4 | 112.1° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C2 | C3 | H7 | 108.8° | 109.5° |
| C3 | C4 | N1 | 112.6° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C4 | C3 | H7 | 108.8° | 109.4° |
| C3 | C4 | H8 | 108.7° | 109.4° |
| C3 | C4 | H9 | 108.7° | 109.5° |
| C9 | C8 | C7 | 112.6° | 109.5° |
| C9 | C8 | H18 | 108.7° | 109.5° |
| C9 | C8 | H19 | 108.7° | 109.5° |
| C8 | C9 | H20 | 109.5° | 109.5° |
| C8 | C9 | H21 | 109.5° | 109.5° |
| C8 | C9 | H22 | 109.5° | 109.5° |
| C8 | C7 | C6 | 112.9° | 109.5° |
| C8 | C7 | H16 | 108.6° | 109.5° |
| C8 | C7 | H17 | 108.6° | 109.5° |
| C7 | C8 | H18 | 108.7° | 109.5° |
| C7 | C8 | H19 | 108.7° | 109.4° |
| C7 | C6 | C5 | 114.5° | 109.5° |
| C7 | C6 | H12 | 108.2° | 109.4° |
| C7 | C6 | H13 | 108.2° | 109.4° |
| C6 | C7 | H16 | 108.6° | 109.4° |
| C6 | C7 | H17 | 108.6° | 109.4° |
| C4 | N1 | C5 | 127.7° | 126.3° |
| C4 | N1 | C14 | 126.0° | 126.3° |
| N1 | C4 | H8 | 108.7° | 109.5° |
| N1 | C4 | H9 | 108.7° | 109.5° |
| N4 | C17 | C16 | 120.8° | 119.6° |
| N4 | C17 | N5 | 116.8° | 119.6° |
| C17 | N4 | H10 | 109.5° | 120.0° |
| C17 | N4 | H11 | 109.5° | 120.0° |
| C6 | C5 | N1 | 123.3° | 124.9° |
| C6 | C5 | N2 | 124.7° | 124.9° |
| C5 | C6 | H12 | 108.2° | 109.5° |
| C5 | C6 | H13 | 108.2° | 109.5° |
| C5 | N1 | C14 | 106.2° | 107.4° |
| N1 | C5 | N2 | 112.0° | 110.1° |
| N1 | C14 | N3 | 128.1° | 133.8° |
| N1 | C14 | C10 | 106.4° | 105.8° |
| C17 | C16 | C15 | 119.2° | 119.1° |
| C16 | C17 | N5 | 122.3° | 120.8° |
| C17 | C16 | H25 | 120.4° | 120.5° |
| C16 | C15 | C13 | 120.8° | 120.9° |
| C16 | C15 | C19 | 118.1° | 118.3° |
| C15 | C16 | H25 | 120.4° | 120.4° |
| C5 | N2 | C10 | 105.2° | 109.5° |
| C17 | N5 | C18 | 118.6° | 121.8° |
| C14 | N3 | C13 | 116.3° | 121.4° |
| N3 | C14 | C10 | 125.5° | 120.4° |
| N3 | C13 | C15 | 115.7° | 119.5° |
| N3 | C13 | C12 | 121.5° | 121.1° |
| C14 | C10 | N2 | 110.1° | 107.1° |
| C14 | C10 | C11 | 118.5° | 119.1° |
| N2 | C10 | C11 | 131.4° | 133.8° |
| C15 | C13 | C12 | 122.5° | 119.4° |
| C13 | C15 | C19 | 120.8° | 120.8° |
| C13 | C12 | C11 | 120.8° | 119.6° |
| C13 | C12 | H24 | 119.6° | 120.2° |
| C15 | C19 | C18 | 119.5° | 119.2° |
| C15 | C19 | H26 | 120.3° | 120.4° |
| C10 | C11 | C12 | 117.3° | 118.4° |
| C10 | C11 | H23 | 121.4° | 120.8° |
| N5 | C18 | C19 | 122.3° | 120.8° |
| N5 | C18 | N6 | 116.9° | 119.6° |
| C12 | C11 | H23 | 121.3° | 120.8° |
| C11 | C12 | H24 | 119.6° | 120.2° |
| C19 | C18 | N6 | 120.8° | 119.6° |
| C18 | C19 | H26 | 120.3° | 120.4° |
| C18 | N6 | H14 | 109.5° | 120.0° |
| C18 | N6 | H15 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | N4 | H11 | 109.5° | 120.0° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | N6 | H15 | 109.5° | 120.0° |
| H16 | C7 | H17 | 109.5° | 109.4° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.4° |
| H20 | C9 | H22 | 109.4° | 109.5° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 110.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.2° | 120.0° |
| C1 | C2 | C3 | H6 | 9.6° | 60.0° |
| C1 | C2 | C3 | H7 | 128.8° | 60.0° |
| C2 | C3 | C4 | H6 | 120.4° | 120.1° |
| C2 | C3 | C4 | H7 | 120.4° | 120.0° |
| C2 | C3 | C4 | N1 | 116.9° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.2° | 120.0° |
| C2 | C3 | H6 | H7 | 118.8° | 120.0° |
| C2 | C3 | C4 | H8 | 3.6° | 60.0° |
| C2 | C3 | C4 | H9 | 122.7° | 59.9° |
| C3 | C4 | N1 | H8 | 120.5° | 120.0° |
| C3 | C4 | N1 | H9 | 120.5° | 120.1° |
| C3 | C4 | N1 | C5 | 91.1° | 90.1° |
| C3 | C4 | N1 | C14 | 93.5° | 90.3° |
| C4 | C3 | C2 | H4 | 128.9° | 60.0° |
| C4 | C3 | C2 | H5 | 9.4° | 60.1° |
| C4 | C3 | H6 | H7 | 118.8° | 119.9° |
| C3 | C4 | H8 | H9 | 118.6° | 120.0° |
| C9 | C8 | C7 | H18 | 120.4° | 120.0° |
| C9 | C8 | C7 | H19 | 120.5° | 120.0° |
| C9 | C8 | C7 | C6 | 76.0° | 180.0° |
| C9 | C8 | C7 | H16 | 44.5° | 60.0° |
| C9 | C8 | C7 | H17 | 163.5° | 60.0° |
| C9 | C8 | H18 | H19 | 118.6° | 120.0° |
| C8 | C9 | H20 | H21 | 120.0° | 120.0° |
| C8 | C9 | H20 | H22 | 120.0° | 120.0° |
| C8 | C9 | H21 | H22 | 120.0° | 120.0° |
| C8 | C7 | C6 | H16 | 120.5° | 120.0° |
| C8 | C7 | C6 | H17 | 120.5° | 120.0° |
| C8 | C7 | C6 | C5 | 177.9° | 180.0° |
| C8 | C7 | C6 | H12 | 57.2° | 60.0° |
| C8 | C7 | C6 | H13 | 61.4° | 60.0° |
| C8 | C7 | H16 | H17 | 118.4° | 120.0° |
| C7 | C8 | H18 | H19 | 118.6° | 120.0° |
| C7 | C8 | C9 | H20 | 180.0° | 180.0° |
| C7 | C8 | C9 | H21 | 60.0° | 60.0° |
| C7 | C8 | C9 | H22 | 60.0° | 60.0° |
| C7 | C6 | C5 | H12 | 120.7° | 120.0° |
| C7 | C6 | C5 | H13 | 120.7° | 120.0° |
| C7 | C6 | C5 | N1 | 66.1° | 90.0° |
| C7 | C6 | C5 | N2 | 115.4° | 90.1° |
| C7 | C6 | H12 | H13 | 117.7° | 120.0° |
| C6 | C7 | H16 | H17 | 118.4° | 119.9° |
| C6 | C7 | C8 | H18 | 163.6° | 60.0° |
| C6 | C7 | C8 | H19 | 44.5° | 60.0° |
| C4 | N1 | C5 | C6 | 1.2° | 0.3° |
| C4 | N1 | C5 | C14 | 176.2° | 179.7° |
| C4 | N1 | C5 | N2 | 177.4° | 179.8° |
| C4 | N1 | C14 | N3 | 3.8° | 0.3° |
| C4 | N1 | C14 | C10 | 177.1° | 179.7° |
| N1 | C4 | C3 | H6 | 122.7° | 59.9° |
| N1 | C4 | C3 | H7 | 3.5° | 60.0° |
| N1 | C4 | H8 | H9 | 118.6° | 120.0° |
| N4 | C17 | C16 | N5 | 177.2° | 179.9° |
| N4 | C17 | C16 | C15 | 179.8° | 180.0° |
| N4 | C17 | N5 | C18 | 177.3° | 180.0° |
| C17 | N4 | H10 | H11 | 120.0° | 180.0° |
| N4 | C17 | C16 | H25 | 0.2° | 0.0° |
| C6 | C5 | N1 | N2 | 178.7° | 179.9° |
| C6 | C5 | N1 | C14 | 177.4° | 180.0° |
| C6 | C5 | N2 | C10 | 177.5° | 180.0° |
| C5 | C6 | H12 | H13 | 117.7° | 120.0° |
| C5 | C6 | C7 | H16 | 61.6° | 60.0° |
| C5 | C6 | C7 | H17 | 57.4° | 60.0° |
| C5 | N1 | C14 | N3 | 179.9° | 180.0° |
| C5 | N1 | C14 | C10 | 0.8° | 0.0° |
| N1 | C5 | N2 | C10 | 1.1° | 0.1° |
| C5 | N1 | C4 | H8 | 148.5° | 150.0° |
| C5 | N1 | C4 | H9 | 29.4° | 30.0° |
| N1 | C5 | C6 | H12 | 54.7° | 150.0° |
| N1 | C5 | C6 | H13 | 173.2° | 30.0° |
| C14 | N1 | C5 | N2 | 1.3° | 0.1° |
| N1 | C14 | N3 | C10 | 178.9° | 180.0° |
| N1 | C14 | N3 | C13 | 178.7° | 180.0° |
| N1 | C14 | C10 | N2 | 0.2° | 0.0° |
| N1 | C14 | C10 | C11 | 179.4° | 180.0° |
| C14 | N1 | C4 | H8 | 27.0° | 29.7° |
| C14 | N1 | C4 | H9 | 146.1° | 149.7° |
| C17 | C16 | C15 | H25 | 180.0° | 180.0° |
| C17 | C16 | C15 | C13 | 177.7° | 180.0° |
| C17 | C16 | C15 | C19 | 3.8° | 0.0° |
| C16 | C17 | N5 | C18 | 0.0° | 0.1° |
| C16 | C17 | N4 | H10 | 177.4° | 0.0° |
| C16 | C17 | N4 | H11 | 62.6° | 180.0° |
| C15 | C16 | C17 | N5 | 3.0° | 0.1° |
| C16 | C15 | C13 | N3 | 15.8° | 180.0° |
| C16 | C15 | C13 | C19 | 173.7° | 180.0° |
| C16 | C15 | C13 | C12 | 170.5° | 0.1° |
| C16 | C15 | C19 | C18 | 2.0° | 0.0° |
| C16 | C15 | C19 | H26 | 178.0° | 180.0° |
| C5 | N2 | C10 | C14 | 0.6° | 0.1° |
| C5 | N2 | C10 | C11 | 178.5° | 180.0° |
| N2 | C5 | C6 | H12 | 123.8° | 29.9° |
| N2 | C5 | C6 | H13 | 5.3° | 149.9° |
| C17 | N5 | C18 | C19 | 2.0° | 0.1° |
| C17 | N5 | C18 | N6 | 179.9° | 180.0° |
| N5 | C17 | N4 | H10 | 0.0° | 179.9° |
| N5 | C17 | N4 | H11 | 120.0° | 0.1° |
| N5 | C17 | C16 | H25 | 177.0° | 179.9° |
| N3 | C14 | C10 | N2 | 179.3° | 180.0° |
| C14 | N3 | C13 | C15 | 176.2° | 180.0° |
| C14 | N3 | C13 | C12 | 2.3° | 0.1° |
| N3 | C14 | C10 | C11 | 1.5° | 0.0° |
| C13 | N3 | C14 | C10 | 0.2° | 0.1° |
| N3 | C13 | C15 | C12 | 173.8° | 179.9° |
| N3 | C13 | C15 | C19 | 157.9° | 0.0° |
| N3 | C13 | C12 | C11 | 2.9° | 0.1° |
| N3 | C13 | C12 | H24 | 177.2° | 180.0° |
| C14 | C10 | N2 | C11 | 179.1° | 179.9° |
| C14 | C10 | C11 | C12 | 1.0° | 0.0° |
| C14 | C10 | C11 | H23 | 179.0° | 179.9° |
| N2 | C10 | C11 | C12 | 180.0° | 180.0° |
| N2 | C10 | C11 | H23 | 0.0° | 0.0° |
| C15 | C13 | C12 | C11 | 176.3° | 180.0° |
| C13 | C15 | C19 | C18 | 175.8° | 180.0° |
| C15 | C13 | C12 | H24 | 3.8° | 0.0° |
| C13 | C15 | C16 | H25 | 2.3° | 0.0° |
| C13 | C15 | C19 | H26 | 4.2° | 0.0° |
| C12 | C13 | C15 | C19 | 15.8° | 179.9° |
| C13 | C12 | C11 | C10 | 1.1° | 0.1° |
| C13 | C12 | C11 | H24 | 180.0° | 179.9° |
| C13 | C12 | C11 | H23 | 178.9° | 179.9° |
| C15 | C19 | C18 | N5 | 1.0° | 0.1° |
| C15 | C19 | C18 | H26 | 180.0° | 180.0° |
| C15 | C19 | C18 | N6 | 179.0° | 180.0° |
| C19 | C15 | C16 | H25 | 176.2° | 179.9° |
| C10 | C11 | C12 | H23 | 180.0° | 179.9° |
| C10 | C11 | C12 | H24 | 178.9° | 180.0° |
| N5 | C18 | C19 | N6 | 178.1° | 179.9° |
| N5 | C18 | N6 | H14 | 0.0° | 0.1° |
| N5 | C18 | N6 | H15 | 120.0° | 180.0° |
| N5 | C18 | C19 | H26 | 179.0° | 179.9° |
| C19 | C18 | N6 | H14 | 178.1° | 180.0° |
| C19 | C18 | N6 | H15 | 61.8° | 0.1° |
| C18 | N6 | H14 | H15 | 120.0° | 179.9° |
| N6 | C18 | C19 | H26 | 1.0° | 0.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | C2 | H4 | 59.8° | 60.0° |
| H1 | C1 | C2 | H5 | 59.8° | 60.0° |
| H2 | C1 | C2 | H4 | 60.3° | 60.0° |
| H2 | C1 | C2 | H5 | 179.8° | NaN° |
| H3 | C1 | C2 | H4 | 179.7° | 180.0° |
| H3 | C1 | C2 | H5 | 60.2° | 60.0° |
| H4 | C2 | C3 | H6 | 110.7° | 180.0° |
| H4 | C2 | C3 | H7 | 8.5° | 60.0° |
| H5 | C2 | C3 | H6 | 129.8° | 60.0° |
| H5 | C2 | C3 | H7 | 111.0° | 180.0° |
| H6 | C3 | C4 | H8 | 116.8° | 60.1° |
| H6 | C3 | C4 | H9 | 2.3° | 180.0° |
| H7 | C3 | C4 | H8 | 124.0° | 180.0° |
| H7 | C3 | C4 | H9 | 117.0° | 60.0° |
| H12 | C6 | C7 | H16 | 177.7° | 180.0° |
| H12 | C6 | C7 | H17 | 63.4° | 60.0° |
| H13 | C6 | C7 | H16 | 59.1° | 60.1° |
| H13 | C6 | C7 | H17 | 178.1° | NaN° |
| H16 | C7 | C8 | H18 | 75.9° | 180.0° |
| H16 | C7 | C8 | H19 | 165.0° | 60.0° |
| H17 | C7 | C8 | H18 | 43.1° | 60.0° |
| H17 | C7 | C8 | H19 | 76.0° | 180.0° |
| H18 | C8 | C9 | H20 | 59.6° | 60.0° |
| H18 | C8 | C9 | H21 | 60.5° | 180.0° |
| H18 | C8 | C9 | H22 | 179.5° | 60.0° |
| H19 | C8 | C9 | H20 | 59.5° | 60.0° |
| H19 | C8 | C9 | H21 | 179.5° | 59.9° |
| H19 | C8 | C9 | H22 | 60.5° | 180.0° |
| H20 | C9 | H21 | H22 | 120.0° | 120.0° |
| H23 | C11 | C12 | H24 | 1.0° | 0.0° |
