K5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.44Å | |
| C1 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | N6 | sing | 1.35Å | 1.36Å | |
| C3 | O16 | doub | 1.22Å | 1.24Å | |
| C4 | C8 | doub | 1.41Å | 1.47Å | Aromatic |
| C4 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.56Å | |
| C5 | O15 | doub | 1.22Å | 1.29Å | |
| C5 | N14 | sing | 1.35Å | 1.46Å | |
| N6 | C8 | sing | 1.39Å | 1.41Å | |
| C7 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | N11 | sing | 1.39Å | 1.42Å | |
| C8 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C13 | sing | 1.53Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.57Å | |
| N11 | C20 | sing | 1.40Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| N14 | C29 | sing | 1.47Å | 1.51Å | |
| N14 | C30 | sing | 1.47Å | 1.49Å | |
| N17 | C26 | doub | 1.32Å | 1.35Å | Aromatic |
| N17 | C23 | sing | 1.32Å | 1.34Å | Aromatic |
| N18 | C23 | doub | 1.32Å | 1.36Å | Aromatic |
| N18 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C20 | C26 | sing | 1.39Å | 1.46Å | Aromatic |
| C20 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| N21 | C28 | sing | 1.32Å | 1.32Å | Aromatic |
| N21 | C24 | doub | 1.32Å | 1.31Å | Aromatic |
| C25 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C3 | 120.3° | 119.8° |
| C7 | C1 | N2 | 124.2° | 120.4° |
| C1 | C7 | C19 | 114.3° | 118.8° |
| C1 | C7 | N11 | 119.2° | 120.5° |
| C3 | C1 | N2 | 115.2° | 119.8° |
| C1 | C3 | N6 | 109.3° | 120.0° |
| C1 | C3 | O16 | 122.0° | 120.0° |
| C1 | N2 | C9 | 123.9° | 121.7° |
| N2 | C9 | C10 | 117.7° | 119.4° |
| N2 | C9 | C22 | 116.6° | 121.2° |
| N6 | C3 | O16 | 128.5° | 120.0° |
| C3 | N6 | C8 | 125.0° | 120.0° |
| C3 | N6 | H8 | 117.5° | 120.0° |
| C8 | C4 | C25 | 113.3° | 118.1° |
| C8 | C4 | C5 | 128.8° | 121.0° |
| C4 | C8 | N6 | 124.7° | 120.6° |
| C4 | C8 | C24 | 120.7° | 118.8° |
| C25 | C4 | C5 | 117.8° | 121.0° |
| C4 | C25 | C28 | 121.3° | 119.1° |
| C4 | C25 | H14 | 119.4° | 120.4° |
| C4 | C5 | O15 | 114.7° | 120.0° |
| C4 | C5 | N14 | 121.2° | 120.0° |
| O15 | C5 | N14 | 124.0° | 120.0° |
| C5 | N14 | C29 | 125.3° | 120.0° |
| C5 | N14 | C30 | 121.0° | 120.0° |
| N6 | C8 | C24 | 114.4° | 120.6° |
| C8 | N6 | H8 | 117.5° | 119.9° |
| C19 | C7 | N11 | 126.5° | 120.6° |
| C7 | C19 | C22 | 120.2° | 118.5° |
| C7 | C19 | H12 | 119.9° | 120.7° |
| C7 | N11 | C20 | 124.2° | 120.0° |
| C7 | N11 | H9 | 117.9° | 120.0° |
| C8 | C24 | N21 | 120.9° | 120.8° |
| C8 | C24 | H5 | 119.5° | 119.6° |
| C10 | C9 | C22 | 125.8° | 119.4° |
| C9 | C10 | C13 | 121.0° | 117.5° |
| C9 | C10 | C12 | 118.3° | 117.5° |
| C9 | C10 | H1 | 115.7° | 115.5° |
| C9 | C22 | C19 | 120.8° | 119.4° |
| C9 | C22 | H4 | 119.6° | 120.3° |
| C13 | C10 | C12 | 59.0° | 60.0° |
| C10 | C13 | C12 | 61.3° | 60.0° |
| C13 | C10 | H1 | 115.7° | 117.5° |
| C10 | C13 | H2 | 119.8° | 117.5° |
| C10 | C13 | H3 | 119.8° | 117.5° |
| C10 | C12 | C13 | 59.6° | 60.0° |
| C12 | C10 | H1 | 115.2° | 117.5° |
| C10 | C12 | H10 | 120.1° | 117.5° |
| C10 | C12 | H11 | 120.1° | 117.5° |
| N11 | C20 | C26 | 123.4° | 120.8° |
| N11 | C20 | C27 | 118.8° | 120.9° |
| C20 | N11 | H9 | 117.9° | 120.0° |
| C12 | C13 | H2 | 119.8° | 117.5° |
| C12 | C13 | H3 | 119.7° | 117.5° |
| C13 | C12 | H10 | 120.1° | 117.5° |
| C13 | C12 | H11 | 120.1° | 117.5° |
| C29 | N14 | C30 | 113.6° | 120.0° |
| N14 | C29 | H16 | 109.5° | 109.5° |
| N14 | C29 | H17 | 109.5° | 109.5° |
| N14 | C29 | H18 | 109.5° | 109.5° |
| N14 | C30 | H19 | 109.5° | 109.4° |
| N14 | C30 | H20 | 109.5° | 109.4° |
| N14 | C30 | H21 | 109.5° | 109.5° |
| C26 | N17 | C23 | 115.9° | 120.9° |
| N17 | C26 | C20 | 122.7° | 119.0° |
| N17 | C26 | H6 | 118.7° | 120.5° |
| N17 | C23 | N18 | 123.3° | 121.9° |
| N17 | C23 | H13 | 118.4° | 119.1° |
| C23 | N18 | C27 | 124.3° | 120.9° |
| N18 | C23 | H13 | 118.4° | 119.0° |
| N18 | C27 | C20 | 116.1° | 119.0° |
| N18 | C27 | H15 | 121.9° | 120.5° |
| C19 | C22 | H4 | 119.6° | 120.2° |
| C22 | C19 | H12 | 119.9° | 120.8° |
| C26 | C20 | C27 | 117.9° | 118.3° |
| C20 | C26 | H6 | 118.7° | 120.5° |
| C20 | C27 | H15 | 122.0° | 120.5° |
| C28 | N21 | C24 | 121.7° | 122.2° |
| N21 | C28 | C25 | 122.0° | 121.1° |
| N21 | C28 | H7 | 119.0° | 119.4° |
| N21 | C24 | H5 | 119.5° | 119.6° |
| C25 | C28 | H7 | 119.0° | 119.5° |
| C28 | C25 | H14 | 119.3° | 120.5° |
| H2 | C13 | H3 | 109.5° | 115.5° |
| H10 | C12 | H11 | 109.5° | 115.6° |
| H16 | C29 | H17 | 109.4° | 109.4° |
| H16 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.5° | 109.5° |
| H19 | C30 | H21 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C3 | N2 | 174.5° | 180.0° |
| C7 | C1 | N2 | C9 | 3.0° | 0.0° |
| C7 | C1 | C3 | N6 | 168.3° | 173.9° |
| C7 | C1 | C3 | O16 | 7.4° | 6.1° |
| C1 | C7 | C19 | N11 | 178.0° | 179.7° |
| C1 | C7 | N11 | C20 | 160.2° | 76.1° |
| C1 | C7 | C19 | C22 | 0.1° | 0.0° |
| C1 | C7 | N11 | H9 | 19.9° | 103.9° |
| C1 | C7 | C19 | H12 | 179.9° | 179.8° |
| C3 | C1 | N2 | C9 | 177.3° | 180.0° |
| C1 | C3 | N6 | O16 | 175.4° | 180.0° |
| C1 | C3 | N6 | C8 | 174.9° | 176.2° |
| C3 | C1 | C7 | C19 | 176.1° | 180.0° |
| C3 | C1 | C7 | N11 | 5.7° | 0.3° |
| C1 | C3 | N6 | H8 | 5.1° | 3.8° |
| N2 | C1 | C3 | N6 | 6.2° | 6.1° |
| N2 | C1 | C3 | O16 | 178.1° | 173.9° |
| N2 | C1 | C7 | C19 | 2.1° | 0.0° |
| N2 | C1 | C7 | N11 | 179.7° | 179.7° |
| C1 | N2 | C9 | C10 | 179.3° | 180.0° |
| C1 | N2 | C9 | C22 | 1.3° | 0.0° |
| N2 | C9 | C10 | C22 | 179.3° | 180.0° |
| N2 | C9 | C10 | C13 | 59.3° | 95.0° |
| N2 | C9 | C10 | C12 | 9.8° | 163.6° |
| N2 | C9 | C22 | C19 | 0.9° | 0.0° |
| N2 | C9 | C10 | H1 | 152.6° | 50.7° |
| N2 | C9 | C22 | H4 | 179.1° | 180.0° |
| C3 | N6 | C8 | C4 | 155.6° | 145.9° |
| C3 | N6 | C8 | H8 | 180.0° | 180.0° |
| C3 | N6 | C8 | C24 | 18.8° | 34.1° |
| O16 | C3 | N6 | C8 | 0.5° | 3.8° |
| O16 | C3 | N6 | H8 | 179.5° | 176.2° |
| C8 | C4 | C25 | C5 | 177.2° | 179.8° |
| C8 | C4 | C5 | O15 | 30.6° | 61.6° |
| C8 | C4 | C5 | N14 | 152.8° | 118.4° |
| C4 | C8 | N6 | C24 | 174.4° | 180.0° |
| C4 | C8 | C24 | N21 | 3.3° | 0.0° |
| C8 | C4 | C25 | C28 | 0.9° | 0.0° |
| C4 | C8 | C24 | H5 | 176.7° | 180.0° |
| C4 | C8 | N6 | H8 | 24.4° | 34.1° |
| C8 | C4 | C25 | H14 | 179.1° | 180.0° |
| C25 | C4 | C5 | O15 | 146.2° | 118.2° |
| C25 | C4 | C5 | N14 | 30.5° | 61.8° |
| C25 | C4 | C8 | N6 | 176.8° | 180.0° |
| C25 | C4 | C8 | C24 | 2.7° | 0.0° |
| C4 | C25 | C28 | N21 | 0.7° | 0.0° |
| C4 | C25 | C28 | H14 | 180.0° | 180.0° |
| C4 | C25 | C28 | H7 | 179.4° | 180.0° |
| C4 | C5 | O15 | N14 | 176.5° | 180.0° |
| C5 | C4 | C8 | N6 | 6.3° | 0.2° |
| C5 | C4 | C8 | C24 | 179.6° | 179.7° |
| C4 | C5 | N14 | C29 | 179.7° | 176.2° |
| C4 | C5 | N14 | C30 | 2.7° | 3.8° |
| C5 | C4 | C25 | C28 | 178.1° | 179.8° |
| C5 | C4 | C25 | H14 | 1.9° | 0.2° |
| O15 | C5 | N14 | C29 | 3.4° | 3.8° |
| O15 | C5 | N14 | C30 | 179.0° | 176.2° |
| C5 | N14 | C29 | C30 | 177.8° | 180.0° |
| C5 | N14 | C29 | H16 | 180.0° | 90.0° |
| C5 | N14 | C29 | H17 | 60.0° | 150.0° |
| C5 | N14 | C29 | H18 | 60.0° | 30.0° |
| C5 | N14 | C30 | H19 | 180.0° | 4.7° |
| C5 | N14 | C30 | H20 | 60.0° | 124.6° |
| C5 | N14 | C30 | H21 | 60.0° | 115.4° |
| N6 | C8 | C24 | N21 | 178.0° | 180.0° |
| N6 | C8 | C24 | H5 | 2.1° | 0.1° |
| C7 | C19 | C22 | C9 | 1.6° | 0.0° |
| C19 | C7 | N11 | C20 | 17.7° | 103.6° |
| C7 | C19 | C22 | H12 | 180.0° | 179.8° |
| C7 | C19 | C22 | H4 | 178.4° | 180.0° |
| C19 | C7 | N11 | H9 | 162.3° | 76.4° |
| C7 | N11 | C20 | H9 | 180.0° | 180.0° |
| N11 | C7 | C19 | C22 | 177.8° | 179.7° |
| C7 | N11 | C20 | C26 | 170.9° | 174.6° |
| C7 | N11 | C20 | C27 | 7.6° | 5.7° |
| N11 | C7 | C19 | H12 | 2.2° | 0.0° |
| C8 | C24 | N21 | C28 | 1.7° | 0.0° |
| C8 | C24 | N21 | H5 | 180.0° | 179.9° |
| C24 | C8 | N6 | H8 | 161.2° | 145.9° |
| C9 | C10 | C13 | C12 | 106.6° | 107.5° |
| C9 | C10 | C13 | H1 | 148.2° | 145.0° |
| C9 | C10 | C12 | H1 | 142.9° | 145.0° |
| C10 | C9 | C22 | C19 | 178.4° | 180.0° |
| C9 | C10 | C13 | H2 | 3.2° | 0.0° |
| C9 | C10 | C13 | H3 | 143.6° | 145.0° |
| C10 | C9 | C22 | H4 | 1.6° | 0.0° |
| C9 | C10 | C12 | H10 | 139.6° | 145.0° |
| C9 | C10 | C12 | H11 | 1.7° | 0.1° |
| C22 | C9 | C10 | C13 | 121.4° | 85.0° |
| C22 | C9 | C10 | C12 | 169.6° | 16.4° |
| C9 | C22 | C19 | H4 | 180.0° | 180.0° |
| C22 | C9 | C10 | H1 | 26.8° | 129.3° |
| C9 | C22 | C19 | H12 | 178.4° | 179.8° |
| C13 | C10 | C12 | H1 | 106.0° | 107.5° |
| C10 | C13 | C12 | H2 | 109.8° | 107.5° |
| C10 | C13 | C12 | H3 | 109.8° | 107.5° |
| C10 | C13 | H2 | H3 | 144.0° | 145.7° |
| C13 | C10 | C12 | H10 | 109.4° | 107.4° |
| C13 | C10 | C12 | H11 | 109.4° | 107.5° |
| C10 | C12 | H10 | H11 | 144.9° | 145.7° |
| N11 | C20 | C26 | N17 | 179.6° | 179.7° |
| N11 | C20 | C27 | N18 | 178.2° | 179.7° |
| N11 | C20 | C26 | C27 | 178.6° | 179.7° |
| N11 | C20 | C26 | H6 | 0.4° | 0.3° |
| N11 | C20 | C27 | H15 | 1.8° | 0.3° |
| C12 | C13 | H2 | H3 | 144.0° | 145.6° |
| C13 | C12 | H10 | H11 | 144.9° | 145.7° |
| N14 | C29 | H16 | H17 | 120.0° | 120.0° |
| N14 | C29 | H16 | H18 | 120.0° | 120.0° |
| N14 | C29 | H17 | H18 | 120.0° | 120.0° |
| C29 | N14 | C30 | H19 | 2.1° | 175.3° |
| C29 | N14 | C30 | H20 | 117.9° | 55.4° |
| C29 | N14 | C30 | H21 | 122.1° | 64.6° |
| C30 | N14 | C29 | H16 | 2.2° | 90.0° |
| C30 | N14 | C29 | H17 | 122.2° | 30.0° |
| C30 | N14 | C29 | H18 | 117.8° | 150.0° |
| N14 | C30 | H19 | H20 | 120.0° | 119.9° |
| N14 | C30 | H19 | H21 | 120.0° | 120.0° |
| N14 | C30 | H20 | H21 | 120.0° | 120.0° |
| C26 | N17 | C23 | N18 | 0.9° | 0.1° |
| N17 | C26 | C20 | H6 | 180.0° | 180.0° |
| N17 | C26 | C20 | C27 | 1.0° | 0.1° |
| C26 | N17 | C23 | H13 | 179.1° | 180.0° |
| N17 | C23 | N18 | H13 | 180.0° | 179.9° |
| N17 | C23 | N18 | C27 | 0.6° | 0.1° |
| C23 | N17 | C26 | C20 | 1.7° | 0.0° |
| C23 | N17 | C26 | H6 | 178.3° | 180.0° |
| C23 | N18 | C27 | C20 | 1.2° | 0.1° |
| C23 | N18 | C27 | H15 | 178.8° | 179.9° |
| N18 | C27 | C20 | C26 | 0.4° | 0.0° |
| N18 | C27 | C20 | H15 | 180.0° | 180.0° |
| C27 | N18 | C23 | H13 | 179.4° | 180.0° |
| C26 | C20 | N11 | H9 | 9.0° | 5.4° |
| C26 | C20 | C27 | H15 | 179.6° | 180.0° |
| C27 | C20 | C26 | H6 | 179.0° | 180.0° |
| C27 | C20 | N11 | H9 | 172.4° | 174.2° |
| N21 | C28 | C25 | H7 | 180.0° | 180.0° |
| C28 | N21 | C24 | H5 | 178.3° | 179.9° |
| N21 | C28 | C25 | H14 | 179.3° | 180.0° |
| C24 | N21 | C28 | C25 | 0.3° | 0.0° |
| C24 | N21 | C28 | H7 | 179.7° | 180.0° |
| H1 | C10 | C13 | H2 | 144.9° | 145.1° |
| H1 | C10 | C13 | H3 | 4.6° | 0.0° |
| H1 | C10 | C12 | H10 | 3.4° | 0.1° |
| H1 | C10 | C12 | H11 | 144.6° | 145.0° |
| H2 | C13 | C12 | H10 | 140.8° | 145.0° |
| H2 | C13 | C12 | H11 | 0.4° | 0.1° |
| H3 | C13 | C12 | H10 | 0.4° | 0.1° |
| H3 | C13 | C12 | H11 | 140.8° | 145.0° |
| H4 | C22 | C19 | H12 | 1.6° | 0.2° |
| H7 | C28 | C25 | H14 | 0.6° | 0.0° |
| H16 | C29 | H17 | H18 | 120.0° | 120.0° |
| H19 | C30 | H20 | H21 | 120.0° | 120.1° |
