3R1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| CL2 | C25 | sing | 1.74Å | 1.73Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| O23 | C22 | doub | 1.22Å | 1.23Å | |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C22 | sing | 1.48Å | 1.48Å | |
| C29 | CL1 | sing | 1.74Å | 1.73Å | |
| C22 | N21 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| N21 | C17 | sing | 1.40Å | 1.41Å | |
| C19 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| O13 | C12 | sing | 1.43Å | 1.44Å | |
| N20 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.40Å | |
| C12 | C9 | sing | 1.53Å | 1.54Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N8 | sing | 1.46Å | 1.47Å | |
| N14 | C4 | sing | 1.39Å | 1.40Å | |
| N5 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N8 | C6 | sing | 1.38Å | 1.39Å | |
| C6 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| N7 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N8 | H11 | sing | 0.97Å | 1.00Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C25 | 120.1° | 120.1° |
| C26 | C27 | C28 | 120.4° | 120.4° |
| C27 | C26 | H18 | 119.9° | 120.0° |
| C26 | C27 | H19 | 119.8° | 119.8° |
| C26 | C25 | CL2 | 120.6° | 120.0° |
| C26 | C25 | C24 | 120.2° | 119.8° |
| C25 | C26 | H18 | 119.9° | 119.9° |
| CL2 | C25 | C24 | 119.1° | 120.1° |
| C27 | C28 | C29 | 119.7° | 120.2° |
| C28 | C27 | H19 | 119.8° | 119.9° |
| C27 | C28 | H20 | 120.1° | 119.9° |
| C25 | C24 | C29 | 118.8° | 119.7° |
| C25 | C24 | C22 | 119.3° | 120.1° |
| O23 | C22 | C24 | 116.2° | 120.0° |
| O23 | C22 | N21 | 121.9° | 120.0° |
| C28 | C29 | C24 | 120.6° | 119.8° |
| C28 | C29 | CL1 | 118.5° | 120.1° |
| C29 | C28 | H20 | 120.1° | 119.9° |
| C29 | C24 | C22 | 121.0° | 120.1° |
| C24 | C29 | CL1 | 120.8° | 120.1° |
| C24 | C22 | N21 | 121.9° | 120.0° |
| C22 | N21 | C17 | 126.1° | 120.0° |
| C22 | N21 | H17 | 117.0° | 120.0° |
| C19 | C18 | C17 | 119.7° | 119.2° |
| C18 | C19 | N20 | 120.0° | 120.9° |
| C19 | C18 | H15 | 120.1° | 120.3° |
| C18 | C19 | H16 | 120.0° | 119.5° |
| C18 | C17 | N21 | 126.0° | 120.8° |
| C18 | C17 | C16 | 117.6° | 118.4° |
| C17 | C18 | H15 | 120.1° | 120.5° |
| N21 | C17 | C16 | 116.3° | 120.8° |
| C17 | N21 | H17 | 116.9° | 120.0° |
| C19 | N20 | C15 | 122.8° | 121.8° |
| N20 | C19 | H16 | 120.0° | 119.6° |
| C17 | C16 | C15 | 120.4° | 119.0° |
| C17 | C16 | H14 | 119.8° | 120.5° |
| O13 | C12 | C9 | 110.5° | 109.5° |
| O13 | C12 | H5 | 109.2° | 109.4° |
| O13 | C12 | H6 | 109.2° | 109.5° |
| C12 | O13 | H12 | 109.5° | 114.0° |
| N20 | C15 | C16 | 119.4° | 120.7° |
| N20 | C15 | N14 | 119.2° | 119.6° |
| C16 | C15 | N14 | 121.3° | 119.7° |
| C15 | C16 | H14 | 119.8° | 120.5° |
| C15 | N14 | C4 | 127.8° | 120.0° |
| C15 | N14 | H13 | 116.1° | 119.9° |
| C12 | C9 | C11 | 109.0° | 109.5° |
| C12 | C9 | N8 | 110.3° | 109.5° |
| C12 | C9 | H4 | 109.2° | 109.5° |
| C9 | C12 | H5 | 109.2° | 109.5° |
| C9 | C12 | H6 | 109.2° | 109.5° |
| C11 | C9 | N8 | 109.0° | 109.5° |
| C9 | C11 | H1 | 109.5° | 109.5° |
| C9 | C11 | H2 | 109.5° | 109.5° |
| C9 | C11 | H3 | 109.5° | 109.5° |
| C11 | C9 | H4 | 109.4° | 109.5° |
| C9 | N8 | C6 | 123.1° | 120.0° |
| N8 | C9 | H4 | 110.1° | 109.5° |
| C9 | N8 | H11 | 105.9° | 120.0° |
| N14 | C4 | N5 | 121.6° | 120.5° |
| N14 | C4 | C3 | 120.0° | 120.5° |
| C4 | N14 | H13 | 116.1° | 120.0° |
| C4 | N5 | C6 | 122.6° | 120.7° |
| N5 | C4 | C3 | 118.4° | 119.0° |
| N5 | C6 | N8 | 120.4° | 119.2° |
| N5 | C6 | N7 | 120.1° | 121.6° |
| C4 | C3 | C2 | 117.8° | 118.5° |
| C4 | C3 | H7 | 121.1° | 120.7° |
| N8 | C6 | N7 | 119.5° | 119.2° |
| C6 | N8 | H11 | 106.0° | 120.0° |
| C6 | N7 | C2 | 121.7° | 120.9° |
| C3 | C2 | N7 | 119.5° | 119.3° |
| C3 | C2 | C1 | 121.0° | 120.3° |
| C2 | C3 | H7 | 121.1° | 120.8° |
| N7 | C2 | C1 | 119.6° | 120.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.4° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.4° |
| H1 | C11 | H3 | 109.4° | 109.4° |
| H2 | C11 | H3 | 109.4° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C25 | H18 | 180.0° | 180.0° |
| C27 | C26 | C25 | CL2 | 179.0° | 180.0° |
| C26 | C27 | C28 | H19 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 1.8° | 0.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | H20 | 180.0° | 180.0° |
| C26 | C25 | CL2 | C24 | 177.3° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C26 | C25 | C24 | C29 | 3.3° | 0.1° |
| C26 | C25 | C24 | C22 | 172.5° | 179.7° |
| C25 | C26 | C27 | H19 | 179.9° | 180.0° |
| CL2 | C25 | C24 | C29 | 179.5° | 180.0° |
| CL2 | C25 | C24 | C22 | 10.2° | 0.4° |
| CL2 | C25 | C26 | H18 | 1.0° | 0.0° |
| C27 | C28 | C29 | H20 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 1.5° | 0.0° |
| C27 | C28 | C29 | CL1 | 179.2° | 179.7° |
| C28 | C27 | C26 | H18 | 179.9° | 180.0° |
| C25 | C24 | C22 | O23 | 77.7° | 89.7° |
| C25 | C24 | C29 | C28 | 3.2° | 0.1° |
| C25 | C24 | C29 | C22 | 169.0° | 179.6° |
| C25 | C24 | C29 | CL1 | 179.3° | 179.7° |
| C25 | C24 | C22 | N21 | 101.2° | 90.4° |
| C24 | C25 | C26 | H18 | 178.2° | 180.0° |
| O23 | C22 | C24 | C29 | 91.3° | 89.9° |
| O23 | C22 | C24 | N21 | 178.9° | 179.9° |
| O23 | C22 | N21 | C17 | 4.5° | 4.6° |
| O23 | C22 | N21 | H17 | 175.5° | 175.3° |
| C28 | C29 | C24 | CL1 | 177.6° | 179.7° |
| C28 | C29 | C24 | C22 | 172.2° | 179.7° |
| C29 | C28 | C27 | H19 | 180.0° | 180.0° |
| C29 | C24 | C22 | N21 | 89.8° | 90.0° |
| C24 | C29 | C28 | H20 | 178.5° | 179.9° |
| C22 | C24 | C29 | CL1 | 10.2° | 0.1° |
| C24 | C22 | N21 | C17 | 176.7° | 175.4° |
| C24 | C22 | N21 | H17 | 3.4° | 4.8° |
| CL1 | C29 | C28 | H20 | 0.8° | 0.3° |
| C22 | N21 | C17 | C18 | 11.8° | 34.9° |
| C22 | N21 | C17 | H17 | 180.0° | 179.9° |
| C22 | N21 | C17 | C16 | 164.5° | 145.1° |
| C19 | C18 | C17 | H15 | 180.0° | 179.7° |
| C19 | C18 | C17 | N21 | 175.8° | 179.9° |
| C18 | C19 | N20 | H16 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C18 | C19 | N20 | C15 | 2.0° | 0.5° |
| C18 | C17 | N21 | C16 | 176.4° | 179.9° |
| C17 | C18 | C19 | N20 | 2.5° | 0.2° |
| C18 | C17 | C16 | C15 | 2.0° | 0.0° |
| C18 | C17 | C16 | H14 | 178.0° | 179.9° |
| C17 | C18 | C19 | H16 | 177.5° | 180.0° |
| C18 | C17 | N21 | H17 | 168.2° | 145.0° |
| N21 | C17 | C16 | C15 | 178.7° | 179.9° |
| N21 | C17 | C16 | H14 | 1.3° | 0.0° |
| N21 | C17 | C18 | H15 | 4.1° | 0.2° |
| C19 | N20 | C15 | C16 | 0.6° | 0.5° |
| C19 | N20 | C15 | N14 | 177.0° | 179.8° |
| N20 | C19 | C18 | H15 | 177.5° | 180.0° |
| C17 | C16 | C15 | N20 | 2.6° | 0.2° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | N14 | 179.0° | 180.0° |
| C16 | C17 | C18 | H15 | 179.5° | 179.7° |
| C16 | C17 | N21 | H17 | 15.5° | 35.0° |
| O13 | C12 | C9 | H5 | 120.1° | 120.0° |
| O13 | C12 | C9 | H6 | 120.2° | 120.0° |
| O13 | C12 | C9 | C11 | 87.5° | 55.0° |
| O13 | C12 | C9 | N8 | 152.9° | 65.0° |
| O13 | C12 | C9 | H4 | 31.9° | 175.0° |
| O13 | C12 | H5 | H6 | 119.6° | 120.0° |
| N20 | C15 | C16 | N14 | 176.4° | 179.8° |
| N20 | C15 | N14 | C4 | 170.9° | 4.9° |
| N20 | C15 | N14 | H13 | 9.1° | 175.2° |
| N20 | C15 | C16 | H14 | 177.4° | 179.8° |
| C15 | N20 | C19 | H16 | 178.0° | 179.8° |
| C16 | C15 | N14 | C4 | 12.7° | 174.9° |
| C16 | C15 | N14 | H13 | 167.3° | 5.0° |
| C15 | N14 | C4 | H13 | 180.0° | 179.9° |
| C15 | N14 | C4 | N5 | 1.2° | 5.4° |
| C15 | N14 | C4 | C3 | 176.7° | 174.9° |
| N14 | C15 | C16 | H14 | 1.1° | 0.1° |
| C12 | C9 | C11 | N8 | 120.4° | 120.0° |
| C12 | C9 | C11 | H4 | 119.3° | 120.0° |
| C12 | C9 | N8 | H4 | 120.5° | 120.0° |
| C12 | C9 | N8 | C6 | 92.0° | 155.0° |
| C12 | C9 | C11 | H1 | 180.0° | 60.0° |
| C12 | C9 | C11 | H2 | 60.0° | 179.9° |
| C12 | C9 | C11 | H3 | 60.0° | 60.0° |
| C9 | C12 | H5 | H6 | 119.5° | 120.0° |
| C12 | C9 | N8 | H11 | 29.9° | 25.0° |
| C9 | C12 | O13 | H12 | 180.0° | 180.0° |
| C11 | C9 | N8 | H4 | 119.9° | 120.0° |
| C11 | C9 | N8 | C6 | 148.5° | 85.0° |
| C9 | C11 | H1 | H2 | 120.1° | 120.0° |
| C9 | C11 | H1 | H3 | 120.0° | 120.0° |
| C9 | C11 | H2 | H3 | 120.0° | 120.1° |
| C11 | C9 | C12 | H5 | 152.3° | 175.0° |
| C11 | C9 | C12 | H6 | 32.6° | 65.0° |
| C11 | C9 | N8 | H11 | 89.7° | 95.0° |
| C9 | N8 | C6 | N5 | 8.4° | 0.0° |
| C9 | N8 | C6 | H11 | 121.8° | 180.0° |
| C9 | N8 | C6 | N7 | 173.1° | 180.0° |
| N8 | C9 | C11 | H1 | 59.6° | 180.0° |
| N8 | C9 | C11 | H2 | 60.4° | 60.0° |
| N8 | C9 | C11 | H3 | 179.6° | 60.0° |
| N8 | C9 | C12 | H5 | 32.8° | 55.0° |
| N8 | C9 | C12 | H6 | 86.9° | 175.0° |
| N14 | C4 | N5 | C3 | 178.0° | 179.7° |
| N14 | C4 | N5 | C6 | 177.2° | 179.7° |
| N14 | C4 | C3 | C2 | 179.4° | 179.7° |
| N14 | C4 | C3 | H7 | 0.6° | 0.4° |
| C4 | N5 | C6 | N8 | 179.0° | 180.0° |
| C4 | N5 | C6 | N7 | 2.5° | 0.0° |
| N5 | C4 | C3 | C2 | 1.4° | 0.1° |
| N5 | C4 | C3 | H7 | 178.6° | 179.9° |
| N5 | C4 | N14 | H13 | 178.8° | 174.7° |
| C6 | N5 | C4 | C3 | 0.8° | 0.0° |
| N5 | C6 | N8 | N7 | 178.5° | 180.0° |
| N5 | C6 | N7 | C2 | 1.8° | 0.0° |
| N5 | C6 | N8 | H11 | 113.5° | 180.0° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C4 | C3 | C2 | N7 | 2.1° | 0.1° |
| C4 | C3 | C2 | C1 | 179.1° | 180.0° |
| C3 | C4 | N14 | H13 | 3.2° | 4.9° |
| N8 | C6 | N7 | C2 | 179.7° | 180.0° |
| C6 | N8 | C9 | H4 | 28.6° | 35.0° |
| C6 | N7 | C2 | C3 | 0.5° | 0.0° |
| C6 | N7 | C2 | C1 | 179.4° | 179.9° |
| N7 | C6 | N8 | H11 | 65.1° | 0.0° |
| C3 | C2 | N7 | C1 | 178.9° | 179.9° |
| C3 | C2 | C1 | H8 | 178.9° | 90.0° |
| C3 | C2 | C1 | H9 | 58.8° | 150.1° |
| C3 | C2 | C1 | H10 | 61.2° | 30.0° |
| N7 | C2 | C3 | H7 | 177.9° | 179.9° |
| N7 | C2 | C1 | H8 | 0.0° | 89.9° |
| N7 | C2 | C1 | H9 | 120.0° | 30.0° |
| N7 | C2 | C1 | H10 | 120.0° | 150.0° |
| C1 | C2 | C3 | H7 | 0.9° | 0.1° |
| C2 | C1 | H8 | H9 | 120.0° | 119.9° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| H1 | C11 | H2 | H3 | 119.9° | 119.9° |
| H1 | C11 | C9 | H4 | 60.7° | 60.0° |
| H2 | C11 | C9 | H4 | 179.2° | 60.0° |
| H3 | C11 | C9 | H4 | 59.2° | 180.0° |
| H4 | C9 | C12 | H5 | 88.3° | 65.0° |
| H4 | C9 | C12 | H6 | 152.0° | 55.0° |
| H4 | C9 | N8 | H11 | 150.4° | 145.0° |
| H5 | C12 | O13 | H12 | 59.9° | 60.0° |
| H6 | C12 | O13 | H12 | 59.8° | 60.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H15 | C18 | C19 | H16 | 2.5° | 0.3° |
| H18 | C26 | C27 | H19 | 0.1° | 0.0° |
| H19 | C27 | C28 | H20 | 0.0° | 0.0° |
