4M1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C7 | sing | 1.51Å | 1.53Å | |
| O | C9 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C8 | N2 | sing | 1.46Å | 1.45Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| CL | C15 | sing | 1.74Å | 1.73Å | |
| C6 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | N | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C11 | sing | 1.74Å | 1.73Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.40Å | 1.43Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | N4 | doub | 1.31Å | 1.30Å | Aromatic |
| N3 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.39Å | Aromatic |
| C5 | C | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | N5 | doub | 1.30Å | 1.30Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C24 | sing | 1.51Å | 1.50Å | |
| C | C25 | sing | 1.51Å | 1.51Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 120.3° | 120.0° |
| C22 | C21 | C20 | 119.6° | 120.0° |
| C22 | C21 | H1 | 120.2° | 120.0° |
| C21 | C22 | H2 | 119.9° | 120.0° |
| C22 | C23 | C18 | 120.8° | 120.0° |
| C23 | C22 | H2 | 119.8° | 120.0° |
| C22 | C23 | H4 | 119.6° | 120.0° |
| C21 | C20 | C19 | 120.3° | 119.9° |
| C20 | C21 | H1 | 120.2° | 119.9° |
| C21 | C20 | H3 | 119.9° | 120.0° |
| C23 | C18 | C19 | 118.4° | 120.0° |
| C23 | C18 | C7 | 120.0° | 120.0° |
| C18 | C23 | H4 | 119.6° | 120.0° |
| C20 | C19 | C18 | 120.7° | 120.0° |
| C19 | C20 | H3 | 119.9° | 120.0° |
| C20 | C19 | H5 | 119.7° | 120.0° |
| C19 | C18 | C7 | 121.7° | 120.0° |
| C18 | C19 | H5 | 119.6° | 120.0° |
| C18 | C7 | C8 | 110.6° | 109.5° |
| C18 | C7 | C6 | 111.5° | 109.5° |
| C18 | C7 | H20 | 108.1° | 109.5° |
| O | C9 | N2 | 122.9° | 120.0° |
| O | C9 | C10 | 120.8° | 120.0° |
| C8 | C7 | C6 | 110.4° | 109.5° |
| C7 | C8 | N2 | 108.9° | 109.5° |
| C7 | C8 | H19 | 109.6° | 109.5° |
| C7 | C8 | H18 | 109.6° | 109.5° |
| C8 | C7 | H20 | 107.8° | 109.5° |
| C7 | C6 | N1 | 125.4° | 125.0° |
| C7 | C6 | N | 127.9° | 125.0° |
| C6 | C7 | H20 | 108.3° | 109.4° |
| C8 | N2 | C9 | 122.5° | 120.0° |
| N2 | C8 | H19 | 109.6° | 109.4° |
| N2 | C8 | H18 | 109.6° | 109.5° |
| C8 | N2 | H23 | 118.8° | 120.0° |
| N2 | C9 | C10 | 116.3° | 120.0° |
| C9 | N2 | H23 | 118.7° | 120.0° |
| C9 | C10 | C15 | 121.2° | 120.1° |
| C9 | C10 | C11 | 121.5° | 120.1° |
| CL | C15 | C10 | 119.5° | 120.0° |
| CL | C15 | C14 | 118.4° | 120.0° |
| N1 | C6 | N | 106.8° | 110.1° |
| C6 | N1 | C3 | 109.9° | 107.3° |
| C6 | N1 | H21 | 125.1° | 126.3° |
| C6 | N | C4 | 110.5° | 109.6° |
| C15 | C10 | C11 | 117.1° | 119.8° |
| C10 | C15 | C14 | 122.1° | 119.9° |
| C10 | C11 | CL1 | 119.5° | 120.0° |
| C10 | C11 | C12 | 122.0° | 119.9° |
| C15 | C14 | C13 | 119.7° | 120.1° |
| C15 | C14 | H9 | 120.1° | 119.9° |
| N1 | C3 | C4 | 106.3° | 106.0° |
| N1 | C3 | C2 | 135.9° | 134.1° |
| C3 | N1 | H21 | 125.1° | 126.4° |
| CL1 | C11 | C12 | 118.4° | 120.1° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C11 | C12 | H8 | 120.2° | 119.9° |
| C14 | C13 | C12 | 119.5° | 120.2° |
| C14 | C13 | N3 | 119.2° | 119.8° |
| C13 | C14 | H9 | 120.2° | 120.0° |
| N | C4 | C3 | 106.5° | 106.9° |
| N | C4 | C5 | 131.7° | 133.6° |
| C12 | C13 | N3 | 121.3° | 119.9° |
| C13 | C12 | H8 | 120.2° | 120.0° |
| C13 | N3 | C16 | 127.9° | 127.2° |
| C13 | N3 | C17 | 127.9° | 127.1° |
| C4 | C3 | C2 | 117.8° | 119.8° |
| C3 | C4 | C5 | 121.7° | 119.5° |
| C3 | C2 | C1 | 122.0° | 119.7° |
| C3 | C2 | H6 | 119.0° | 120.1° |
| C4 | C5 | C | 120.0° | 119.9° |
| C4 | C5 | H7 | 120.0° | 120.1° |
| N3 | C16 | N4 | 110.9° | 107.2° |
| C16 | N3 | C17 | 104.3° | 105.7° |
| N3 | C16 | H11 | 124.6° | 126.4° |
| C16 | N4 | N5 | 107.0° | 109.9° |
| N4 | C16 | H11 | 124.6° | 126.3° |
| N3 | C17 | N5 | 111.0° | 107.2° |
| N3 | C17 | H10 | 124.5° | 126.4° |
| C2 | C1 | C | 119.4° | 120.5° |
| C2 | C1 | C24 | 119.4° | 119.8° |
| C1 | C2 | H6 | 119.0° | 120.2° |
| N4 | N5 | C17 | 106.8° | 109.9° |
| C5 | C | C1 | 119.1° | 120.7° |
| C5 | C | C25 | 119.6° | 119.7° |
| C | C5 | H7 | 120.0° | 120.1° |
| N5 | C17 | H10 | 124.5° | 126.4° |
| C | C1 | C24 | 121.1° | 119.8° |
| C1 | C | C25 | 121.0° | 119.7° |
| C1 | C24 | H14 | 109.5° | 109.5° |
| C1 | C24 | H12 | 109.5° | 109.5° |
| C1 | C24 | H13 | 109.5° | 109.5° |
| C | C25 | H17 | 109.5° | 109.4° |
| C | C25 | H16 | 109.4° | 109.5° |
| C | C25 | H15 | 109.4° | 109.5° |
| H14 | C24 | H12 | 109.5° | 109.5° |
| H14 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H17 | C25 | H16 | 109.5° | 109.5° |
| H17 | C25 | H15 | 109.5° | 109.4° |
| H16 | C25 | H15 | 109.5° | 109.5° |
| H19 | C8 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H2 | 180.0° | 179.9° |
| C22 | C21 | C20 | H1 | 180.0° | 179.8° |
| C21 | C22 | C23 | C18 | 0.5° | 0.0° |
| C22 | C21 | C20 | C19 | 1.0° | 0.3° |
| C22 | C21 | C20 | H3 | 179.0° | 179.7° |
| C21 | C22 | C23 | H4 | 179.5° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C18 | H4 | 180.0° | 180.0° |
| C22 | C23 | C18 | C19 | 0.3° | 0.3° |
| C22 | C23 | C18 | C7 | 179.9° | 180.0° |
| C23 | C22 | C21 | H1 | 179.9° | 179.7° |
| C21 | C20 | C19 | H3 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 1.8° | 0.6° |
| C20 | C21 | C22 | H2 | 179.9° | 180.0° |
| C21 | C20 | C19 | H5 | 178.2° | 180.0° |
| C23 | C18 | C19 | C20 | 1.5° | 0.6° |
| C23 | C18 | C19 | C7 | 179.8° | 179.7° |
| C23 | C18 | C7 | C8 | 93.6° | 120.0° |
| C23 | C18 | C7 | C6 | 143.1° | 120.0° |
| C18 | C23 | C22 | H2 | 179.6° | 180.0° |
| C23 | C18 | C19 | H5 | 178.5° | 180.0° |
| C23 | C18 | C7 | H20 | 24.1° | 0.0° |
| C20 | C19 | C18 | H5 | 180.0° | 179.4° |
| C20 | C19 | C18 | C7 | 178.8° | 179.7° |
| C19 | C20 | C21 | H1 | 179.0° | 180.0° |
| C19 | C18 | C7 | C8 | 86.1° | 59.7° |
| C19 | C18 | C7 | C6 | 37.2° | 60.4° |
| C18 | C19 | C20 | H3 | 178.2° | 179.4° |
| C19 | C18 | C23 | H4 | 179.7° | 179.7° |
| C19 | C18 | C7 | H20 | 156.1° | 179.7° |
| C18 | C7 | C8 | C6 | 123.9° | 120.0° |
| C18 | C7 | C8 | H20 | 118.0° | 120.0° |
| C18 | C7 | C6 | H20 | 118.8° | 120.0° |
| C18 | C7 | C8 | N2 | 175.3° | 65.0° |
| C18 | C7 | C6 | N1 | 95.7° | 35.1° |
| C18 | C7 | C6 | N | 83.8° | 144.4° |
| C7 | C18 | C23 | H4 | 0.1° | 0.0° |
| C7 | C18 | C19 | H5 | 1.2° | 0.4° |
| C18 | C7 | C8 | H19 | 64.7° | 175.0° |
| C18 | C7 | C8 | H18 | 55.4° | 55.0° |
| O | C9 | N2 | C8 | 1.0° | 0.1° |
| O | C9 | N2 | C10 | 178.2° | 179.9° |
| O | C9 | C10 | C15 | 72.3° | 90.0° |
| O | C9 | C10 | C11 | 102.9° | 90.8° |
| O | C9 | N2 | H23 | 179.0° | 180.0° |
| C8 | C7 | C6 | H20 | 117.8° | 120.0° |
| C7 | C8 | N2 | H19 | 119.9° | 120.1° |
| C7 | C8 | N2 | H18 | 119.9° | 120.1° |
| C7 | C8 | N2 | C9 | 92.3° | 179.9° |
| C8 | C7 | C6 | N1 | 140.9° | 85.0° |
| C8 | C7 | C6 | N | 39.6° | 95.5° |
| C7 | C8 | H19 | H18 | 120.3° | 120.0° |
| C7 | C8 | N2 | H23 | 87.7° | 0.0° |
| C6 | C7 | C8 | N2 | 60.8° | 175.0° |
| C7 | C6 | N1 | N | 179.6° | 179.6° |
| C7 | C6 | N1 | C3 | 179.6° | 179.9° |
| C7 | C6 | N | C4 | 179.8° | 179.6° |
| C6 | C7 | C8 | H19 | 59.2° | 55.0° |
| C6 | C7 | C8 | H18 | 179.3° | 65.0° |
| C7 | C6 | N1 | H21 | 0.4° | 0.4° |
| C8 | N2 | C9 | H23 | 180.0° | 179.9° |
| C8 | N2 | C9 | C10 | 177.2° | 180.0° |
| N2 | C8 | H19 | H18 | 120.3° | 119.9° |
| N2 | C8 | C7 | H20 | 57.3° | 55.0° |
| N2 | C9 | C10 | C15 | 106.0° | 90.1° |
| N2 | C9 | C10 | C11 | 78.8° | 89.1° |
| C9 | N2 | C8 | H19 | 147.8° | 60.0° |
| C9 | N2 | C8 | H18 | 27.6° | 59.9° |
| C9 | C10 | C15 | CL | 9.7° | 0.8° |
| C9 | C10 | C15 | C11 | 175.4° | 179.2° |
| C9 | C10 | C15 | C14 | 172.9° | 180.0° |
| C9 | C10 | C11 | CL1 | 2.9° | 0.3° |
| C9 | C10 | C11 | C12 | 174.6° | 179.7° |
| C10 | C9 | N2 | H23 | 2.8° | 0.1° |
| CL | C15 | C10 | C14 | 177.4° | 179.2° |
| CL | C15 | C10 | C11 | 174.9° | 180.0° |
| CL | C15 | C14 | C13 | 175.0° | 179.8° |
| CL | C15 | C14 | H9 | 5.0° | 0.3° |
| C6 | N1 | C3 | H21 | 180.0° | 179.5° |
| N1 | C6 | N | C4 | 0.3° | 0.8° |
| C6 | N1 | C3 | C4 | 1.1° | 0.0° |
| C6 | N1 | C3 | C2 | 179.2° | 179.4° |
| N1 | C6 | C7 | H20 | 23.2° | 155.1° |
| N | C6 | N1 | C3 | 0.8° | 0.5° |
| C6 | N | C4 | C3 | 0.4° | 0.8° |
| C6 | N | C4 | C5 | 179.7° | 179.8° |
| N | C6 | C7 | H20 | 157.3° | 24.4° |
| N | C6 | N1 | H21 | 179.2° | 180.0° |
| C15 | C10 | C11 | CL1 | 178.3° | 179.5° |
| C15 | C10 | C11 | C12 | 0.8° | 0.5° |
| C10 | C15 | C14 | C13 | 2.4° | 0.6° |
| C10 | C15 | C14 | H9 | 177.6° | 179.5° |
| C11 | C10 | C15 | C14 | 2.5° | 0.8° |
| C10 | C11 | CL1 | C12 | 177.6° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C10 | C11 | C12 | H8 | 179.1° | 179.7° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | N3 | 179.0° | 179.9° |
| N1 | C3 | C4 | N | 0.9° | 0.5° |
| N1 | C3 | C4 | C2 | 179.8° | 179.5° |
| N1 | C3 | C4 | C5 | 179.2° | 180.0° |
| N1 | C3 | C2 | C1 | 179.5° | 179.3° |
| N1 | C3 | C2 | H6 | 0.5° | 0.4° |
| CL1 | C11 | C12 | C13 | 176.6° | 179.9° |
| CL1 | C11 | C12 | H8 | 3.4° | 0.2° |
| C11 | C12 | C13 | C14 | 1.1° | 0.3° |
| C11 | C12 | C13 | H8 | 180.0° | 179.7° |
| C11 | C12 | C13 | N3 | 179.4° | 179.8° |
| C14 | C13 | C12 | N3 | 179.5° | 180.0° |
| C14 | C13 | N3 | C16 | 38.6° | 0.0° |
| C14 | C13 | N3 | C17 | 140.8° | 179.6° |
| C14 | C13 | C12 | H8 | 178.9° | 180.0° |
| N | C4 | C3 | C5 | 179.9° | 179.5° |
| N | C4 | C3 | C2 | 179.4° | 180.0° |
| N | C4 | C5 | C | 179.2° | 179.9° |
| N | C4 | C5 | H7 | 0.8° | 0.4° |
| C12 | C13 | N3 | C16 | 141.9° | 180.0° |
| C12 | C13 | N3 | C17 | 38.8° | 0.4° |
| C12 | C13 | C14 | H9 | 179.5° | 179.9° |
| C13 | N3 | C16 | C17 | 179.5° | 179.7° |
| C13 | N3 | C16 | N4 | 179.3° | 180.0° |
| C13 | N3 | C17 | N5 | 178.6° | 180.0° |
| N3 | C13 | C12 | H8 | 0.6° | 0.1° |
| N3 | C13 | C14 | H9 | 1.0° | 0.1° |
| C13 | N3 | C17 | H10 | 1.4° | 0.2° |
| C13 | N3 | C16 | H11 | 0.7° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | C | 0.7° | 0.8° |
| C4 | C3 | C2 | H6 | 179.8° | 179.7° |
| C3 | C4 | C5 | H7 | 179.3° | 179.8° |
| C4 | C3 | N1 | H21 | 178.9° | 179.5° |
| C2 | C3 | C4 | C5 | 0.6° | 0.5° |
| C3 | C2 | C1 | H6 | 180.0° | 179.7° |
| C3 | C2 | C1 | C | 0.0° | 0.3° |
| C3 | C2 | C1 | C24 | 176.1° | 179.7° |
| C2 | C3 | N1 | H21 | 0.8° | 0.1° |
| C4 | C5 | C | H7 | 180.0° | 179.4° |
| C4 | C5 | C | C1 | 0.6° | 0.5° |
| C4 | C5 | C | C25 | 172.9° | 179.5° |
| N3 | C16 | N4 | H11 | 180.0° | 180.0° |
| N3 | C16 | N4 | N5 | 0.6° | 0.2° |
| C16 | N3 | C17 | N5 | 0.9° | 0.3° |
| C16 | N3 | C17 | H10 | 179.2° | 179.9° |
| N4 | C16 | N3 | C17 | 0.2° | 0.3° |
| C16 | N4 | N5 | C17 | 1.1° | 0.0° |
| N3 | C17 | N5 | N4 | 1.2° | 0.2° |
| N3 | C17 | N5 | H10 | 180.0° | 179.8° |
| C17 | N3 | C16 | H11 | 179.8° | 179.6° |
| C2 | C1 | C | C5 | 0.2° | 0.0° |
| C2 | C1 | C | C24 | 176.0° | 180.0° |
| C2 | C1 | C | C25 | 173.2° | 180.0° |
| C2 | C1 | C24 | H14 | 91.9° | 90.0° |
| C2 | C1 | C24 | H12 | 148.1° | 150.0° |
| C2 | C1 | C24 | H13 | 28.1° | 30.0° |
| N4 | N5 | C17 | H10 | 178.8° | 180.0° |
| N5 | N4 | C16 | H11 | 179.5° | 179.7° |
| C5 | C | C1 | C25 | 173.4° | 180.0° |
| C5 | C | C1 | C24 | 176.2° | 180.0° |
| C5 | C | C25 | H17 | 86.7° | 90.0° |
| C5 | C | C25 | H16 | 153.2° | 150.0° |
| C5 | C | C25 | H15 | 33.2° | 30.0° |
| C | C1 | C2 | H6 | 180.0° | 180.0° |
| C1 | C | C5 | H7 | 179.5° | 180.0° |
| C | C1 | C24 | H14 | 92.1° | 90.0° |
| C | C1 | C24 | H12 | 27.9° | 30.0° |
| C | C1 | C24 | H13 | 147.9° | 150.0° |
| C1 | C | C25 | H17 | 86.6° | 90.1° |
| C1 | C | C25 | H16 | 33.4° | 29.9° |
| C1 | C | C25 | H15 | 153.4° | 150.0° |
| C24 | C1 | C | C25 | 2.8° | 0.1° |
| C24 | C1 | C2 | H6 | 3.9° | 0.0° |
| C1 | C24 | H14 | H12 | 120.0° | 120.0° |
| C1 | C24 | H14 | H13 | 120.0° | 120.0° |
| C1 | C24 | H12 | H13 | 120.0° | 120.0° |
| C25 | C | C5 | H7 | 7.1° | 0.0° |
| C | C25 | H17 | H16 | 120.0° | 120.0° |
| C | C25 | H17 | H15 | 120.0° | 119.9° |
| C | C25 | H16 | H15 | 120.0° | 120.0° |
| H1 | C21 | C22 | H2 | 0.1° | 0.2° |
| H1 | C21 | C20 | H3 | 1.0° | 0.0° |
| H2 | C22 | C23 | H4 | 0.5° | 0.1° |
| H3 | C20 | C19 | H5 | 1.8° | 0.0° |
| H14 | C24 | H12 | H13 | 120.0° | 120.0° |
| H17 | C25 | H16 | H15 | 120.0° | 120.0° |
| H19 | C8 | C7 | H20 | 177.2° | 65.0° |
| H19 | C8 | N2 | H23 | 32.2° | 120.1° |
| H18 | C8 | C7 | H20 | 62.6° | 175.1° |
| H18 | C8 | N2 | H23 | 152.4° | 120.0° |
