6K1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N4 | sing | 1.46Å | 1.50Å | |
| N4 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | C32 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.43Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
| N11 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C32 | N31 | doub | 1.33Å | 1.33Å | Aromatic |
| C32 | C26 | sing | 1.40Å | 1.44Å | Aromatic |
| CL | C21 | sing | 1.74Å | 1.75Å | |
| O16 | C15 | doub | 1.21Å | 1.23Å | |
| N31 | C30 | sing | 1.32Å | 1.35Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.53Å | |
| C15 | N14 | sing | 1.35Å | 1.38Å | |
| C13 | N14 | sing | 1.40Å | 1.41Å | |
| C13 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C18 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C26 | sing | 1.47Å | 1.47Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C9 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.48Å | 1.46Å | |
| C26 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | O8 | doub | 1.22Å | 1.21Å | |
| C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C30 | N29 | doub | 1.32Å | 1.35Å | Aromatic |
| C27 | N29 | sing | 1.33Å | 1.38Å | Aromatic |
| C27 | N28 | sing | 1.38Å | 1.35Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å | |
| N28 | H20 | sing | 0.97Å | 1.00Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.9° | 109.5° |
| C1 | C2 | N4 | 108.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 106.9° | 109.5° |
| C3 | C2 | N4 | 112.4° | 109.4° |
| C3 | C2 | H10 | 106.8° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.4° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | N4 | C5 | 130.6° | 124.7° |
| C2 | N4 | C32 | 118.6° | 124.7° |
| N4 | C2 | H10 | 106.9° | 109.5° |
| C5 | N4 | C32 | 110.7° | 110.6° |
| N4 | C5 | C6 | 110.1° | 109.6° |
| N4 | C5 | H1 | 125.0° | 125.2° |
| N4 | C32 | N31 | 131.3° | 134.1° |
| N4 | C32 | C26 | 108.1° | 107.5° |
| C5 | C6 | C26 | 104.0° | 106.3° |
| C5 | C6 | C7 | 124.9° | 126.9° |
| C6 | C5 | H1 | 124.9° | 125.1° |
| C19 | C20 | C21 | 119.1° | 120.0° |
| C20 | C19 | C18 | 117.8° | 120.0° |
| C19 | C20 | H5 | 120.5° | 120.0° |
| C20 | C19 | H16 | 121.1° | 120.0° |
| C20 | C21 | CL | 119.0° | 120.0° |
| C20 | C21 | C23 | 123.6° | 120.0° |
| C21 | C20 | H5 | 120.4° | 120.0° |
| C12 | N11 | C10 | 121.3° | 122.0° |
| N11 | C12 | C13 | 118.6° | 121.0° |
| N11 | C12 | H14 | 120.7° | 119.6° |
| N11 | C10 | C9 | 122.1° | 120.7° |
| N11 | C10 | H2 | 119.0° | 119.7° |
| C19 | C18 | C17 | 115.0° | 120.0° |
| C19 | C18 | C24 | 123.3° | 120.1° |
| C18 | C19 | H16 | 121.1° | 120.0° |
| C12 | C13 | N14 | 116.2° | 120.5° |
| C12 | C13 | C25 | 119.4° | 119.2° |
| C13 | C12 | H14 | 120.7° | 119.5° |
| C10 | C9 | C25 | 115.6° | 118.9° |
| C10 | C9 | C7 | 124.6° | 120.6° |
| C9 | C10 | H2 | 118.9° | 119.6° |
| N31 | C32 | C26 | 120.6° | 118.5° |
| C32 | N31 | C30 | 119.3° | 120.7° |
| C32 | C26 | C6 | 106.8° | 106.1° |
| C32 | C26 | C27 | 118.5° | 118.8° |
| CL | C21 | C23 | 117.4° | 120.0° |
| O16 | C15 | C17 | 123.6° | 120.0° |
| O16 | C15 | N14 | 124.0° | 120.0° |
| N31 | C30 | N29 | 122.8° | 122.7° |
| N31 | C30 | H21 | 118.6° | 118.6° |
| C21 | C23 | C24 | 117.0° | 119.9° |
| C21 | C23 | H17 | 121.5° | 120.0° |
| C17 | C15 | N14 | 112.4° | 120.0° |
| C15 | C17 | C18 | 113.6° | 109.5° |
| C15 | C17 | H3 | 108.4° | 109.5° |
| C15 | C17 | H4 | 108.5° | 109.4° |
| C15 | N14 | C13 | 121.8° | 120.0° |
| C15 | N14 | H15 | 119.1° | 120.0° |
| N14 | C13 | C25 | 124.4° | 120.4° |
| C13 | N14 | H15 | 119.1° | 119.9° |
| C13 | C25 | C9 | 121.7° | 118.2° |
| C13 | C25 | H18 | 119.1° | 120.9° |
| C17 | C18 | C24 | 121.7° | 119.9° |
| C18 | C17 | H3 | 108.5° | 109.5° |
| C18 | C17 | H4 | 108.4° | 109.4° |
| C18 | C24 | C23 | 119.3° | 120.0° |
| C18 | C24 | H6 | 120.3° | 120.0° |
| C26 | C6 | C7 | 129.8° | 126.9° |
| C6 | C26 | C27 | 134.7° | 135.2° |
| C6 | C7 | C9 | 121.5° | 120.0° |
| C6 | C7 | O8 | 117.8° | 120.0° |
| C25 | C9 | C7 | 119.7° | 120.5° |
| C9 | C25 | H18 | 119.2° | 120.9° |
| C9 | C7 | O8 | 120.4° | 120.0° |
| C26 | C27 | N29 | 118.0° | 118.4° |
| C26 | C27 | N28 | 121.8° | 120.8° |
| C23 | C24 | H6 | 120.4° | 120.0° |
| C24 | C23 | H17 | 121.5° | 120.0° |
| C30 | N29 | C27 | 120.7° | 120.9° |
| N29 | C30 | H21 | 118.6° | 118.6° |
| N29 | C27 | N28 | 120.2° | 120.8° |
| C27 | N28 | H19 | 109.5° | 119.9° |
| C27 | N28 | H20 | 109.4° | 120.0° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.4° | 109.5° |
| H11 | C3 | H13 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H19 | N28 | H20 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N4 | 124.8° | 120.0° |
| C1 | C2 | C3 | H10 | 118.3° | 120.1° |
| C1 | C2 | N4 | H10 | 115.0° | 120.1° |
| C1 | C2 | N4 | C5 | 75.1° | 60.0° |
| C1 | C2 | N4 | C32 | 102.3° | 120.4° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 180.0° | 60.0° |
| C1 | C2 | C3 | H12 | 60.0° | 180.0° |
| C1 | C2 | C3 | H13 | 60.0° | 60.0° |
| C3 | C2 | N4 | H10 | 116.9° | 120.0° |
| C3 | C2 | N4 | C5 | 53.0° | 60.0° |
| C3 | C2 | N4 | C32 | 129.5° | 119.6° |
| C3 | C2 | C1 | H7 | 180.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C3 | C2 | C1 | H9 | 60.0° | 60.0° |
| C2 | C3 | H11 | H12 | 120.0° | 120.0° |
| C2 | C3 | H11 | H13 | 120.0° | 120.0° |
| C2 | C3 | H12 | H13 | 120.0° | 120.0° |
| C2 | N4 | C5 | C32 | 177.6° | 179.6° |
| C2 | N4 | C5 | C6 | 178.4° | 180.0° |
| C2 | N4 | C32 | N31 | 1.2° | 0.3° |
| C2 | N4 | C32 | C26 | 178.5° | 180.0° |
| C2 | N4 | C5 | H1 | 1.7° | 0.3° |
| N4 | C2 | C1 | H7 | 53.2° | 180.0° |
| N4 | C2 | C1 | H8 | 66.7° | 60.0° |
| N4 | C2 | C1 | H9 | 173.2° | 60.0° |
| N4 | C2 | C3 | H11 | 55.2° | 60.0° |
| N4 | C2 | C3 | H12 | 175.3° | 60.0° |
| N4 | C2 | C3 | H13 | 64.7° | 180.0° |
| N4 | C5 | C6 | H1 | 180.0° | 179.7° |
| C5 | N4 | C32 | N31 | 179.2° | 179.9° |
| C5 | N4 | C32 | C26 | 0.6° | 0.4° |
| N4 | C5 | C6 | C26 | 5.7° | 0.2° |
| N4 | C5 | C6 | C7 | 174.1° | 179.8° |
| C5 | N4 | C2 | H10 | 169.9° | 179.9° |
| C32 | N4 | C5 | C6 | 4.1° | 0.4° |
| N4 | C32 | N31 | C26 | 179.7° | 179.7° |
| N4 | C32 | N31 | C30 | 179.4° | 179.7° |
| N4 | C32 | C26 | C6 | 3.0° | 0.2° |
| N4 | C32 | C26 | C27 | 178.4° | 179.8° |
| C32 | N4 | C5 | H1 | 175.9° | 179.9° |
| C32 | N4 | C2 | H10 | 12.7° | 0.3° |
| C5 | C6 | C26 | C32 | 5.1° | 0.0° |
| C5 | C6 | C26 | C7 | 167.7° | 180.0° |
| C5 | C6 | C7 | C9 | 24.0° | 104.5° |
| C5 | C6 | C26 | C27 | 176.6° | 180.0° |
| C5 | C6 | C7 | O8 | 150.4° | 75.5° |
| C19 | C20 | C21 | H5 | 180.0° | 179.7° |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C19 | C20 | C21 | CL | 179.1° | 180.0° |
| C19 | C20 | C21 | C23 | 1.7° | 0.0° |
| C20 | C19 | C18 | C17 | 178.0° | 180.0° |
| C20 | C19 | C18 | C24 | 1.6° | 0.1° |
| C21 | C20 | C19 | C18 | 1.9° | 0.0° |
| C20 | C21 | CL | C23 | 177.5° | 179.9° |
| C20 | C21 | C23 | C24 | 1.0° | 0.1° |
| C21 | C20 | C19 | H16 | 178.1° | 180.0° |
| C20 | C21 | C23 | H17 | 179.0° | 180.0° |
| N11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C12 | N11 | C10 | C9 | 10.0° | 0.0° |
| N11 | C12 | C13 | N14 | 177.2° | 179.7° |
| N11 | C12 | C13 | C25 | 5.6° | 0.3° |
| C12 | N11 | C10 | H2 | 170.0° | 179.7° |
| C10 | N11 | C12 | C13 | 5.0° | 0.0° |
| N11 | C10 | C9 | H2 | 180.0° | 179.7° |
| N11 | C10 | C9 | C25 | 4.0° | 0.3° |
| N11 | C10 | C9 | C7 | 176.2° | 179.8° |
| C10 | N11 | C12 | H14 | 175.0° | 179.9° |
| C19 | C18 | C17 | C15 | 124.0° | 90.0° |
| C19 | C18 | C17 | C24 | 179.6° | 180.0° |
| C19 | C18 | C24 | C23 | 0.9° | 0.1° |
| C19 | C18 | C17 | H3 | 115.5° | 149.9° |
| C19 | C18 | C17 | H4 | 3.3° | 29.9° |
| C18 | C19 | C20 | H5 | 178.1° | 179.7° |
| C19 | C18 | C24 | H6 | 179.1° | 180.0° |
| C12 | C13 | N14 | C15 | 135.9° | 152.7° |
| C12 | C13 | N14 | C25 | 177.0° | 179.4° |
| C12 | C13 | C25 | C9 | 11.7° | 0.6° |
| C12 | C13 | N14 | H15 | 44.1° | 27.3° |
| C12 | C13 | C25 | H18 | 168.3° | 180.0° |
| C10 | C9 | C25 | C13 | 6.9° | 0.6° |
| C10 | C9 | C7 | C6 | 17.3° | 5.0° |
| C10 | C9 | C25 | C7 | 179.8° | 179.9° |
| C10 | C9 | C7 | O8 | 168.4° | 175.0° |
| C10 | C9 | C25 | H18 | 173.1° | 180.0° |
| N31 | C32 | C26 | C6 | 177.3° | 180.0° |
| N31 | C32 | C26 | C27 | 1.4° | 0.0° |
| C32 | N31 | C30 | N29 | 2.9° | 0.1° |
| C32 | N31 | C30 | H21 | 177.1° | 179.9° |
| C26 | C32 | N31 | C30 | 0.9° | 0.0° |
| C32 | C26 | C6 | C27 | 178.3° | 180.0° |
| C32 | C26 | C6 | C7 | 172.9° | 180.0° |
| C32 | C26 | C27 | N29 | 1.6° | 0.0° |
| C32 | C26 | C27 | N28 | 177.5° | 180.0° |
| CL | C21 | C23 | C24 | 178.4° | 180.0° |
| CL | C21 | C20 | H5 | 1.0° | 0.2° |
| CL | C21 | C23 | H17 | 1.6° | 0.1° |
| O16 | C15 | C17 | N14 | 179.8° | 180.0° |
| O16 | C15 | N14 | C13 | 2.5° | 5.2° |
| O16 | C15 | C17 | C18 | 6.1° | 0.1° |
| O16 | C15 | C17 | H3 | 126.7° | 120.0° |
| O16 | C15 | C17 | H4 | 114.5° | 120.0° |
| O16 | C15 | N14 | H15 | 177.5° | 174.8° |
| N31 | C30 | N29 | H21 | 180.0° | 180.0° |
| N31 | C30 | N29 | C27 | 2.7° | 0.0° |
| C21 | C23 | C24 | C18 | 0.5° | 0.1° |
| C21 | C23 | C24 | H17 | 180.0° | 179.9° |
| C23 | C21 | C20 | H5 | 178.3° | 179.7° |
| C21 | C23 | C24 | H6 | 179.5° | 180.0° |
| C17 | C15 | N14 | C13 | 177.7° | 174.7° |
| C15 | C17 | C18 | H3 | 120.6° | 120.1° |
| C15 | C17 | C18 | H4 | 120.6° | 119.9° |
| C15 | C17 | C18 | C24 | 55.7° | 90.0° |
| C15 | C17 | H3 | H4 | 118.1° | 119.9° |
| C17 | C15 | N14 | H15 | 2.3° | 5.3° |
| C15 | N14 | C13 | H15 | 180.0° | 180.0° |
| C15 | N14 | C13 | C25 | 47.0° | 26.7° |
| N14 | C15 | C17 | C18 | 173.7° | 180.0° |
| N14 | C15 | C17 | H3 | 53.0° | 59.9° |
| N14 | C15 | C17 | H4 | 65.7° | 60.0° |
| N14 | C13 | C25 | C9 | 171.4° | 180.0° |
| N14 | C13 | C12 | H14 | 2.8° | 0.4° |
| N14 | C13 | C25 | H18 | 8.6° | 0.6° |
| C13 | C25 | C9 | H18 | 180.0° | 179.4° |
| C13 | C25 | C9 | C7 | 173.0° | 179.5° |
| C25 | C13 | C12 | H14 | 174.4° | 179.7° |
| C25 | C13 | N14 | H15 | 132.9° | 153.3° |
| C17 | C18 | C24 | C23 | 178.7° | 180.0° |
| C18 | C17 | H3 | H4 | 118.1° | 120.0° |
| C17 | C18 | C24 | H6 | 1.3° | 0.0° |
| C17 | C18 | C19 | H16 | 2.0° | 0.0° |
| C18 | C24 | C23 | H6 | 180.0° | 179.9° |
| C24 | C18 | C17 | H3 | 64.9° | 30.0° |
| C24 | C18 | C17 | H4 | 176.3° | 150.0° |
| C24 | C18 | C19 | H16 | 178.4° | 179.9° |
| C18 | C24 | C23 | H17 | 179.4° | 180.0° |
| C26 | C6 | C7 | C9 | 170.6° | 75.5° |
| C26 | C6 | C7 | O8 | 15.0° | 104.5° |
| C6 | C26 | C27 | N29 | 176.5° | 180.0° |
| C6 | C26 | C27 | N28 | 4.3° | 0.0° |
| C26 | C6 | C5 | H1 | 174.3° | 180.0° |
| C6 | C7 | C9 | C25 | 162.5° | 175.1° |
| C6 | C7 | C9 | O8 | 174.3° | 180.0° |
| C7 | C6 | C26 | C27 | 8.8° | 0.0° |
| C7 | C6 | C5 | H1 | 5.8° | 0.0° |
| C25 | C9 | C7 | O8 | 11.8° | 4.9° |
| C25 | C9 | C10 | H2 | 176.0° | 180.0° |
| C7 | C9 | C10 | H2 | 3.8° | 0.1° |
| C7 | C9 | C25 | H18 | 7.0° | 0.1° |
| C26 | C27 | N29 | C30 | 0.3° | 0.0° |
| C26 | C27 | N29 | N28 | 179.1° | 180.0° |
| C26 | C27 | N28 | H19 | 179.1° | 5.0° |
| C26 | C27 | N28 | H20 | 60.9° | 174.9° |
| C30 | N29 | C27 | N28 | 179.4° | 180.0° |
| N29 | C27 | N28 | H19 | 0.0° | 175.0° |
| N29 | C27 | N28 | H20 | 120.0° | 5.1° |
| C27 | N29 | C30 | H21 | 177.3° | 179.9° |
| C27 | N28 | H19 | H20 | 120.0° | 179.9° |
| H5 | C20 | C19 | H16 | 1.9° | 0.3° |
| H6 | C24 | C23 | H17 | 0.5° | 0.1° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 61.7° | 60.0° |
| H8 | C1 | C2 | H10 | 178.3° | 60.0° |
| H9 | C1 | C2 | H10 | 58.2° | 180.0° |
| H10 | C2 | C3 | H11 | 61.7° | 179.9° |
| H10 | C2 | C3 | H12 | 58.3° | 59.9° |
| H10 | C2 | C3 | H13 | 178.3° | 60.0° |
| H11 | C3 | H12 | H13 | 120.0° | 120.0° |
