RKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | O1 | sing | 1.43Å | 1.46Å | |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C16 | O1 | sing | 1.36Å | 1.38Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| N4 | C13 | sing | 1.39Å | 1.31Å | |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.48Å | |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| N5 | C14 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N6 | sing | 1.39Å | 1.32Å | |
| 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 | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 121.3° | 120.1° |
| C20 | C21 | C16 | 119.3° | 119.9° |
| C21 | C20 | H21 | 119.3° | 120.0° |
| C20 | C21 | H22 | 120.3° | 120.0° |
| C20 | C19 | C18 | 119.2° | 120.1° |
| C20 | C19 | H20 | 120.4° | 119.9° |
| C19 | C20 | H21 | 119.4° | 120.0° |
| C21 | C16 | O1 | 120.9° | 120.1° |
| C21 | C16 | C17 | 119.8° | 119.9° |
| C16 | C21 | H22 | 120.4° | 120.0° |
| C19 | C18 | C17 | 120.7° | 120.1° |
| C19 | C18 | H19 | 119.6° | 120.0° |
| C18 | C19 | H20 | 120.4° | 119.9° |
| C2 | C3 | N1 | 117.9° | 109.5° |
| C3 | C2 | C1 | 112.1° | 109.4° |
| C3 | C2 | O1 | 115.0° | 109.5° |
| C3 | C2 | H4 | 106.1° | 109.5° |
| C2 | C3 | H5 | 107.3° | 109.4° |
| C2 | C3 | H6 | 107.3° | 109.5° |
| C3 | N1 | C4 | 125.8° | 126.3° |
| C3 | N1 | C10 | 127.6° | 126.4° |
| N1 | C3 | H5 | 107.4° | 109.4° |
| N1 | C3 | H6 | 107.3° | 109.5° |
| C1 | C2 | O1 | 110.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 106.2° | 109.4° |
| C2 | O1 | C16 | 117.4° | 117.0° |
| O1 | C2 | H4 | 106.7° | 109.5° |
| C5 | C4 | N1 | 122.6° | 124.9° |
| C5 | C4 | N2 | 124.8° | 124.9° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.4° |
| C4 | C5 | H11 | 109.5° | 109.5° |
| O1 | C16 | C17 | 119.3° | 120.0° |
| C16 | C17 | C18 | 119.7° | 119.9° |
| C16 | C17 | H18 | 120.2° | 120.0° |
| C4 | N1 | C10 | 106.1° | 107.4° |
| N1 | C4 | N2 | 112.6° | 110.1° |
| N1 | C10 | N3 | 128.1° | 133.7° |
| N1 | C10 | C6 | 106.8° | 105.8° |
| N4 | C13 | C12 | 121.3° | 119.6° |
| N4 | C13 | N5 | 116.2° | 119.6° |
| C13 | N4 | H7 | 109.5° | 120.0° |
| C13 | N4 | H8 | 109.5° | 119.9° |
| C18 | C17 | H18 | 120.1° | 120.1° |
| C17 | C18 | H19 | 119.6° | 119.9° |
| C4 | N2 | C6 | 104.6° | 109.5° |
| C10 | N3 | C9 | 116.3° | 121.3° |
| N3 | C10 | C6 | 125.1° | 120.5° |
| N3 | C9 | C11 | 116.2° | 119.4° |
| N3 | C9 | C8 | 121.7° | 121.1° |
| C10 | C6 | N2 | 109.9° | 107.1° |
| C10 | C6 | C7 | 118.8° | 119.1° |
| C13 | C12 | C11 | 119.1° | 119.1° |
| C12 | C13 | N5 | 122.4° | 120.8° |
| C13 | C12 | H16 | 120.4° | 120.4° |
| C12 | C11 | C9 | 121.3° | 120.8° |
| C12 | C11 | C15 | 118.0° | 118.4° |
| C11 | C12 | H16 | 120.4° | 120.5° |
| C13 | N5 | C14 | 118.1° | 121.9° |
| N2 | C6 | C7 | 131.3° | 133.8° |
| C6 | C7 | C8 | 117.5° | 118.4° |
| C6 | C7 | H14 | 121.2° | 120.8° |
| C11 | C9 | C8 | 122.0° | 119.4° |
| C9 | C11 | C15 | 120.5° | 120.8° |
| C9 | C8 | C7 | 120.6° | 119.6° |
| C9 | C8 | H15 | 119.7° | 120.1° |
| C11 | C15 | C14 | 119.7° | 119.1° |
| C11 | C15 | H17 | 120.2° | 120.5° |
| N5 | C14 | C15 | 122.7° | 120.8° |
| N5 | C14 | N6 | 117.0° | 119.6° |
| C8 | C7 | H14 | 121.3° | 120.9° |
| C7 | C8 | H15 | 119.7° | 120.2° |
| C15 | C14 | N6 | 120.4° | 119.6° |
| C14 | C15 | H17 | 120.1° | 120.4° |
| C14 | N6 | H12 | 109.5° | 120.0° |
| C14 | N6 | H13 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | N4 | H8 | 109.4° | 120.1° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H9 | C5 | H11 | 109.4° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | N6 | H13 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H21 | 180.0° | 179.4° |
| C20 | C21 | C16 | H22 | 180.0° | 179.4° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C20 | C21 | C16 | O1 | 179.8° | 179.7° |
| C20 | C21 | C16 | C17 | 1.0° | 0.5° |
| C21 | C20 | C19 | H20 | 179.9° | 179.7° |
| C19 | C20 | C21 | C16 | 0.5° | 0.6° |
| C20 | C19 | C18 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H19 | 179.8° | 179.9° |
| C19 | C20 | C21 | H22 | 179.5° | 180.0° |
| C21 | C16 | O1 | C2 | 12.8° | 5.0° |
| C21 | C16 | O1 | C17 | 178.8° | 179.7° |
| C21 | C16 | C17 | C18 | 1.0° | 0.2° |
| C21 | C16 | C17 | H18 | 179.0° | 179.7° |
| C16 | C21 | C20 | H21 | 179.5° | 180.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.1° |
| C19 | C18 | C17 | H19 | 180.0° | 179.9° |
| C19 | C18 | C17 | H18 | 179.4° | 180.0° |
| C18 | C19 | C20 | H21 | 179.9° | 179.7° |
| C2 | C3 | N1 | H5 | 121.2° | 119.9° |
| C2 | C3 | N1 | H6 | 121.2° | 120.1° |
| C3 | C2 | C1 | O1 | 129.4° | 120.0° |
| C3 | C2 | C1 | H4 | 115.5° | 120.0° |
| C3 | C2 | O1 | H4 | 117.5° | 120.1° |
| C3 | C2 | O1 | C16 | 98.2° | 155.4° |
| C2 | C3 | N1 | C4 | 103.2° | 90.0° |
| C2 | C3 | N1 | C10 | 85.8° | 90.2° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 116.2° | 120.0° |
| N1 | C3 | C2 | C1 | 72.0° | 175.0° |
| N1 | C3 | C2 | O1 | 54.7° | 65.1° |
| C3 | N1 | C4 | C5 | 5.8° | 0.2° |
| C3 | N1 | C4 | C10 | 172.6° | 179.8° |
| C3 | N1 | C4 | N2 | 174.8° | 179.7° |
| C3 | N1 | C10 | N3 | 7.6° | 0.3° |
| C3 | N1 | C10 | C6 | 175.0° | 179.7° |
| N1 | C3 | C2 | H4 | 172.5° | 55.0° |
| N1 | C3 | H5 | H6 | 116.2° | 120.0° |
| C1 | C2 | O1 | H4 | 114.8° | 120.0° |
| C1 | C2 | O1 | C16 | 134.1° | 84.7° |
| 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 | C3 | H5 | 49.2° | 55.0° |
| C1 | C2 | C3 | H6 | 166.8° | 65.0° |
| C2 | O1 | C16 | C17 | 168.4° | 174.7° |
| O1 | C2 | C1 | H1 | 50.6° | 60.0° |
| O1 | C2 | C1 | H2 | 170.6° | 60.0° |
| O1 | C2 | C1 | H3 | 69.3° | 180.0° |
| O1 | C2 | C3 | H5 | 175.9° | 175.0° |
| O1 | C2 | C3 | H6 | 66.5° | 55.0° |
| C5 | C4 | N1 | N2 | 179.4° | 179.9° |
| C5 | C4 | N1 | C10 | 178.4° | 180.0° |
| C5 | C4 | N2 | C6 | 179.7° | 180.0° |
| C4 | C5 | H9 | H10 | 120.0° | 119.9° |
| C4 | C5 | H9 | H11 | 120.0° | 120.0° |
| C4 | C5 | H10 | H11 | 120.0° | 120.0° |
| O1 | C16 | C17 | C18 | 179.9° | 179.9° |
| C16 | O1 | C2 | H4 | 19.3° | 35.3° |
| O1 | C16 | C17 | H18 | 0.1° | 0.0° |
| O1 | C16 | C21 | H22 | 0.2° | 0.3° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C16 | C17 | C18 | H19 | 179.4° | 180.0° |
| C17 | C16 | C21 | H22 | 179.1° | 180.0° |
| C4 | N1 | C10 | N3 | 180.0° | 180.0° |
| C4 | N1 | C10 | C6 | 2.6° | 0.0° |
| N1 | C4 | N2 | C6 | 0.9° | 0.0° |
| C4 | N1 | C3 | H5 | 18.0° | 150.0° |
| C4 | N1 | C3 | H6 | 135.6° | 30.1° |
| N1 | C4 | C5 | H9 | 179.3° | 90.0° |
| N1 | C4 | C5 | H10 | 59.3° | 150.1° |
| N1 | C4 | C5 | H11 | 60.7° | 30.0° |
| C10 | N1 | C4 | N2 | 2.2° | 0.0° |
| N1 | C10 | N3 | C6 | 177.1° | 180.0° |
| N1 | C10 | N3 | C9 | 177.6° | 180.0° |
| N1 | C10 | C6 | N2 | 2.1° | 0.0° |
| N1 | C10 | C6 | C7 | 177.2° | 180.0° |
| C10 | N1 | C3 | H5 | 153.0° | 29.7° |
| C10 | N1 | C3 | H6 | 35.4° | 149.7° |
| N4 | C13 | C12 | N5 | 179.9° | 180.0° |
| N4 | C13 | C12 | C11 | 178.0° | 179.9° |
| N4 | C13 | N5 | C14 | 179.5° | 180.0° |
| C13 | N4 | H7 | H8 | 120.0° | 180.0° |
| N4 | C13 | C12 | H16 | 2.0° | 0.0° |
| C17 | C18 | C19 | H20 | 179.8° | 179.9° |
| C4 | N2 | C6 | C10 | 0.8° | 0.0° |
| C4 | N2 | C6 | C7 | 178.5° | 179.9° |
| N2 | C4 | C5 | H9 | 0.0° | 89.9° |
| N2 | C4 | C5 | H10 | 120.0° | 30.0° |
| N2 | C4 | C5 | H11 | 120.0° | 150.0° |
| N3 | C10 | C6 | N2 | 179.7° | 180.0° |
| N3 | C10 | C6 | C7 | 0.3° | 0.0° |
| C10 | N3 | C9 | C11 | 177.4° | 180.0° |
| C10 | N3 | C9 | C8 | 1.3° | 0.1° |
| C9 | N3 | C10 | C6 | 0.5° | 0.0° |
| N3 | C9 | C11 | C12 | 1.5° | 180.0° |
| N3 | C9 | C11 | C8 | 176.1° | 180.0° |
| N3 | C9 | C11 | C15 | 175.4° | 0.0° |
| N3 | C9 | C8 | C7 | 1.3° | 0.1° |
| N3 | C9 | C8 | H15 | 178.7° | 180.0° |
| C10 | C6 | N2 | C7 | 179.3° | 179.9° |
| C10 | C6 | C7 | C8 | 0.4° | 0.0° |
| C10 | C6 | C7 | H14 | 179.6° | 180.0° |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C13 | C12 | C11 | C9 | 176.8° | 180.0° |
| C13 | C12 | C11 | C15 | 2.8° | 0.1° |
| C12 | C13 | N5 | C14 | 0.4° | 0.1° |
| C12 | C13 | N4 | H7 | 179.9° | 0.0° |
| C12 | C13 | N4 | H8 | 59.9° | 180.0° |
| C11 | C12 | C13 | N5 | 2.0° | 0.0° |
| C12 | C11 | C9 | C15 | 173.9° | 179.9° |
| C12 | C11 | C9 | C8 | 174.6° | 0.0° |
| C12 | C11 | C15 | C14 | 2.1° | 0.1° |
| C12 | C11 | C15 | H17 | 177.8° | 180.0° |
| C13 | N5 | C14 | C15 | 0.2° | 0.1° |
| C13 | N5 | C14 | N6 | 179.3° | 180.0° |
| N5 | C13 | N4 | H7 | 0.0° | 180.0° |
| N5 | C13 | N4 | H8 | 120.0° | 0.1° |
| N5 | C13 | C12 | H16 | 178.0° | 180.0° |
| N2 | C6 | C7 | C8 | 179.6° | 179.9° |
| N2 | C6 | C7 | H14 | 0.4° | 0.1° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C6 | C7 | C8 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | H15 | 179.6° | 180.0° |
| C11 | C9 | C8 | C7 | 177.2° | 179.9° |
| C9 | C11 | C15 | C14 | 176.2° | 180.0° |
| C11 | C9 | C8 | H15 | 2.8° | 0.0° |
| C9 | C11 | C12 | H16 | 3.2° | 0.0° |
| C9 | C11 | C15 | H17 | 3.8° | 0.1° |
| C8 | C9 | C11 | C15 | 0.7° | 179.9° |
| C9 | C8 | C7 | H15 | 180.0° | 179.9° |
| C9 | C8 | C7 | H14 | 179.6° | 179.9° |
| C11 | C15 | C14 | N5 | 0.7° | 0.0° |
| C11 | C15 | C14 | H17 | 180.0° | 179.9° |
| C11 | C15 | C14 | N6 | 179.9° | 179.9° |
| C15 | C11 | C12 | H16 | 177.3° | 180.0° |
| N5 | C14 | C15 | N6 | 179.5° | 179.9° |
| N5 | C14 | N6 | H12 | 0.0° | 0.0° |
| N5 | C14 | N6 | H13 | 120.0° | 180.0° |
| N5 | C14 | C15 | H17 | 179.3° | 179.9° |
| C15 | C14 | N6 | H12 | 179.5° | 179.9° |
| C15 | C14 | N6 | H13 | 59.5° | 0.0° |
| C14 | N6 | H12 | H13 | 120.0° | 179.9° |
| N6 | C14 | C15 | H17 | 0.1° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 64.5° | 180.0° |
| H2 | C1 | C2 | H4 | 55.5° | 60.0° |
| H3 | C1 | C2 | H4 | 175.5° | 60.0° |
| H4 | C2 | C3 | H5 | 66.3° | 65.0° |
| H4 | C2 | C3 | H6 | 51.3° | 175.0° |
| H9 | C5 | H10 | H11 | 120.0° | 120.1° |
| H14 | C7 | C8 | H15 | 0.3° | 0.0° |
| H18 | C17 | C18 | H19 | 0.7° | 0.1° |
| H19 | C18 | C19 | H20 | 0.2° | 0.0° |
| H20 | C19 | C20 | H21 | 0.1° | 0.3° |
| H21 | C20 | C21 | H22 | 0.5° | 0.6° |
