EAM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | N2 | doub | 1.29Å | 1.29Å | |
| C6 | C13 | sing | 1.47Å | 1.50Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C13 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | N3 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O2 | sing | 1.36Å | 1.39Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C16 | sing | 1.43Å | 1.43Å | |
| N3 | C22 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | C20 | sing | 1.36Å | 1.38Å | Aromatic |
| C22 | N5 | doub | 1.30Å | 1.31Å | Aromatic |
| C22 | C5 | sing | 1.51Å | 1.52Å | |
| N5 | N4 | sing | 1.29Å | 1.40Å | Aromatic |
| N4 | C20 | doub | 1.31Å | 1.31Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C10 | C9 | 119.1° | 119.9° |
| CL | C10 | C11 | 119.8° | 119.9° |
| C9 | C10 | C11 | 121.1° | 120.2° |
| C10 | C9 | C8 | 119.6° | 120.1° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C10 | C11 | C12 | 119.0° | 120.1° |
| C10 | C11 | H11 | 120.5° | 119.9° |
| C9 | C8 | C7 | 120.7° | 119.8° |
| C8 | C9 | H9 | 120.2° | 119.9° |
| C9 | C8 | H8 | 119.6° | 120.1° |
| C8 | C7 | C12 | 118.9° | 119.7° |
| C8 | C7 | C6 | 119.1° | 120.1° |
| C7 | C8 | H8 | 119.6° | 120.0° |
| C11 | C12 | C7 | 120.5° | 119.9° |
| C12 | C11 | H11 | 120.5° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C12 | C7 | C6 | 121.7° | 120.2° |
| C7 | C12 | H12 | 119.8° | 120.1° |
| C7 | C6 | N2 | 114.9° | 116.0° |
| C7 | C6 | C13 | 117.3° | 116.1° |
| N2 | C6 | C13 | 127.4° | 127.9° |
| C6 | N2 | C5 | 119.3° | 121.9° |
| C6 | C13 | C19 | 121.3° | 123.1° |
| C6 | C13 | C14 | 118.3° | 118.0° |
| N2 | C5 | C22 | 108.1° | 107.7° |
| N2 | C5 | C4 | 105.4° | 109.8° |
| N2 | C5 | H5 | 113.7° | 109.8° |
| C19 | C13 | C14 | 118.2° | 118.9° |
| C13 | C19 | C18 | 119.4° | 119.9° |
| C13 | C19 | N3 | 123.6° | 121.7° |
| C13 | C14 | C15 | 122.3° | 120.5° |
| C13 | C14 | H14 | 118.9° | 119.8° |
| C18 | C19 | N3 | 116.7° | 118.3° |
| C19 | C18 | C17 | 121.6° | 120.6° |
| C19 | C18 | H18 | 119.2° | 119.7° |
| C19 | N3 | C22 | 122.1° | 126.1° |
| C19 | N3 | C20 | 131.8° | 127.8° |
| C18 | C17 | C15 | 119.5° | 119.9° |
| C17 | C18 | H18 | 119.2° | 119.7° |
| C18 | C17 | H17 | 120.2° | 120.1° |
| C17 | C15 | O2 | 122.9° | 119.9° |
| C17 | C15 | C14 | 118.7° | 120.1° |
| C15 | C17 | H17 | 120.2° | 120.0° |
| O2 | C15 | C14 | 118.4° | 119.9° |
| C15 | O2 | C16 | 119.8° | 117.0° |
| C15 | C14 | H14 | 118.8° | 119.7° |
| O2 | C16 | H16 | 109.5° | 109.5° |
| O2 | C16 | H16A | 109.5° | 109.5° |
| O2 | C16 | H16B | 109.4° | 109.5° |
| C22 | N3 | C20 | 106.0° | 106.0° |
| N3 | C22 | N5 | 109.5° | 107.5° |
| N3 | C22 | C5 | 118.0° | 125.0° |
| N3 | C20 | N4 | 109.0° | 106.9° |
| N3 | C20 | C21 | 126.6° | 126.5° |
| N5 | C22 | C5 | 132.2° | 127.5° |
| C22 | N5 | N4 | 107.3° | 109.6° |
| C22 | C5 | C4 | 111.6° | 109.7° |
| C22 | C5 | H5 | 107.7° | 110.0° |
| N5 | N4 | C20 | 108.1° | 109.9° |
| N4 | C20 | C21 | 124.4° | 126.6° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H21A | 109.4° | 109.4° |
| C20 | C21 | H21B | 109.5° | 109.5° |
| C5 | C4 | C3 | 111.8° | 109.5° |
| C4 | C5 | H5 | 110.3° | 109.8° |
| C5 | C4 | H4 | 108.7° | 109.5° |
| C5 | C4 | H4A | 108.7° | 109.5° |
| C4 | C3 | O1 | 120.8° | 120.0° |
| C4 | C3 | N1 | 117.1° | 120.0° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| C3 | C4 | H4A | 108.7° | 109.4° |
| O1 | C3 | N1 | 122.1° | 120.0° |
| C3 | N1 | C2 | 121.1° | 120.0° |
| C3 | N1 | HN1 | 119.5° | 120.0° |
| N1 | C2 | C1 | 112.9° | 109.4° |
| C2 | N1 | HN1 | 119.5° | 120.0° |
| N1 | C2 | H2 | 108.4° | 109.4° |
| N1 | C2 | H2A | 108.4° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| C1 | C2 | H2A | 108.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.4° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.4° |
| H4 | C4 | H4A | 110.2° | 109.5° |
| H2 | C2 | H2A | 110.6° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C10 | C9 | C11 | 179.8° | 179.7° |
| CL | C10 | C9 | C8 | 179.0° | 180.0° |
| CL | C10 | C11 | C12 | 179.3° | 179.9° |
| CL | C10 | C9 | H9 | 1.0° | 0.0° |
| CL | C10 | C11 | H11 | 0.7° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 2.4° | 0.1° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C9 | C8 | H8 | 177.6° | 179.9° |
| C9 | C10 | C11 | H11 | 179.6° | 179.7° |
| C11 | C10 | C9 | C8 | 0.7° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 1.8° | 0.0° |
| C11 | C10 | C9 | H9 | 179.3° | 179.7° |
| C10 | C11 | C12 | H12 | 178.3° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 3.7° | 0.3° |
| C9 | C8 | C7 | C6 | 177.6° | 180.0° |
| C8 | C7 | C12 | C11 | 3.3° | 0.3° |
| C8 | C7 | C12 | C6 | 173.8° | 179.8° |
| C8 | C7 | C6 | N2 | 154.4° | 155.5° |
| C8 | C7 | C6 | C13 | 19.0° | 24.7° |
| C7 | C8 | C9 | H9 | 177.6° | 180.0° |
| C8 | C7 | C12 | H12 | 176.7° | 179.8° |
| C11 | C12 | C7 | H12 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 177.2° | 179.9° |
| C12 | C7 | C6 | N2 | 19.4° | 24.3° |
| C12 | C7 | C6 | C13 | 167.1° | 155.5° |
| C12 | C7 | C8 | H8 | 176.3° | 179.7° |
| C7 | C12 | C11 | H11 | 178.2° | 180.0° |
| C7 | C6 | N2 | C13 | 172.7° | 179.8° |
| C7 | C6 | N2 | C5 | 175.9° | 178.7° |
| C7 | C6 | C13 | C19 | 147.4° | 138.1° |
| C7 | C6 | C13 | C14 | 49.7° | 41.6° |
| C6 | C7 | C8 | H8 | 2.4° | 0.0° |
| C6 | C7 | C12 | H12 | 2.9° | 0.0° |
| N2 | C6 | C13 | C19 | 25.1° | 42.1° |
| N2 | C6 | C13 | C14 | 137.8° | 138.2° |
| C6 | N2 | C5 | C22 | 74.3° | 61.1° |
| C6 | N2 | C5 | C4 | 166.2° | 58.4° |
| C6 | N2 | C5 | H5 | 45.2° | 179.2° |
| C13 | C6 | N2 | C5 | 11.5° | 1.1° |
| C6 | C13 | C19 | C14 | 162.9° | 179.7° |
| C6 | C13 | C19 | C18 | 157.0° | 177.6° |
| C6 | C13 | C19 | N3 | 16.5° | 4.6° |
| C6 | C13 | C14 | C15 | 158.6° | 178.4° |
| C6 | C13 | C14 | H14 | 21.3° | 1.5° |
| N2 | C5 | C22 | N3 | 65.3° | 58.7° |
| N2 | C5 | C22 | N5 | 107.5° | 119.7° |
| N2 | C5 | C22 | C4 | 115.5° | 119.5° |
| N2 | C5 | C22 | H5 | 123.2° | 119.6° |
| N2 | C5 | C4 | H5 | 123.1° | 120.8° |
| N2 | C5 | C4 | C3 | 65.5° | 65.0° |
| N2 | C5 | C4 | H4 | 54.5° | 55.0° |
| N2 | C5 | C4 | H4A | 174.5° | 175.0° |
| C13 | C19 | C18 | N3 | 173.9° | 177.9° |
| C13 | C19 | C18 | C17 | 4.3° | 1.5° |
| C19 | C13 | C14 | C15 | 4.8° | 1.3° |
| C13 | C19 | N3 | C22 | 54.3° | 36.3° |
| C13 | C19 | N3 | C20 | 131.0° | 144.8° |
| C13 | C19 | C18 | H18 | 175.6° | 178.5° |
| C19 | C13 | C14 | H14 | 175.2° | 178.8° |
| C14 | C13 | C19 | C18 | 5.9° | 2.1° |
| C14 | C13 | C19 | N3 | 179.4° | 175.7° |
| C13 | C14 | C15 | C17 | 1.8° | 0.1° |
| C13 | C14 | C15 | O2 | 177.7° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C15 | 1.3° | 0.1° |
| C18 | C19 | N3 | C22 | 119.4° | 141.5° |
| C18 | C19 | N3 | C20 | 55.4° | 37.4° |
| C19 | C18 | C17 | H17 | 178.7° | 179.9° |
| N3 | C19 | C18 | C17 | 178.2° | 176.3° |
| C19 | N3 | C22 | C20 | 176.0° | 179.0° |
| C19 | N3 | C22 | N5 | 177.1° | 177.1° |
| C19 | N3 | C22 | C5 | 8.6° | 4.3° |
| C19 | N3 | C20 | N4 | 176.3° | 177.4° |
| C19 | N3 | C20 | C21 | 4.0° | 2.7° |
| N3 | C19 | C18 | H18 | 1.7° | 3.6° |
| C18 | C17 | C15 | H17 | 180.0° | 179.9° |
| C18 | C17 | C15 | O2 | 179.5° | 179.2° |
| C18 | C17 | C15 | C14 | 0.0° | 0.7° |
| C17 | C15 | O2 | C14 | 179.5° | 179.9° |
| C17 | C15 | O2 | C16 | 12.0° | 0.1° |
| C15 | C17 | C18 | H18 | 178.7° | 179.9° |
| C17 | C15 | C14 | H14 | 178.2° | 179.9° |
| O2 | C15 | C17 | H17 | 0.5° | 0.8° |
| C15 | O2 | C16 | H16 | 180.0° | 60.0° |
| C15 | O2 | C16 | H16A | 60.0° | 180.0° |
| C15 | O2 | C16 | H16B | 60.0° | 59.9° |
| O2 | C15 | C14 | H14 | 2.3° | 0.2° |
| C14 | C15 | O2 | C16 | 168.5° | 180.0° |
| C14 | C15 | C17 | H17 | 180.0° | 179.3° |
| O2 | C16 | H16 | H16A | 120.0° | 120.0° |
| O2 | C16 | H16 | H16B | 120.0° | 120.0° |
| O2 | C16 | H16A | H16B | 120.0° | 120.0° |
| N3 | C22 | N5 | C5 | 173.3° | 178.6° |
| N3 | C22 | N5 | N4 | 1.0° | 1.6° |
| C22 | N3 | C20 | N4 | 0.9° | 1.6° |
| C22 | N3 | C20 | C21 | 179.4° | 178.3° |
| N3 | C22 | C5 | C4 | 179.2° | 60.8° |
| N3 | C22 | C5 | H5 | 57.9° | 178.3° |
| C20 | N3 | C22 | N5 | 1.1° | 2.0° |
| C20 | N3 | C22 | C5 | 175.5° | 176.7° |
| N3 | C20 | N4 | N5 | 0.3° | 0.7° |
| N3 | C20 | N4 | C21 | 179.7° | 179.9° |
| N3 | C20 | C21 | H21 | 179.7° | 95.6° |
| N3 | C20 | C21 | H21A | 59.7° | 144.4° |
| N3 | C20 | C21 | H21B | 60.3° | 24.5° |
| C22 | N5 | N4 | C20 | 0.4° | 0.5° |
| N5 | C22 | C5 | C4 | 8.0° | 120.8° |
| N5 | C22 | C5 | H5 | 129.3° | 0.1° |
| C5 | C22 | N5 | N4 | 174.2° | 177.0° |
| C22 | C5 | C4 | H5 | 119.7° | 121.0° |
| C22 | C5 | C4 | C3 | 177.3° | 176.8° |
| C22 | C5 | C4 | H4 | 62.7° | 63.2° |
| C22 | C5 | C4 | H4A | 57.3° | 56.9° |
| N5 | N4 | C20 | C21 | 179.9° | 179.2° |
| N4 | C20 | C21 | H21 | 0.0° | 84.3° |
| N4 | C20 | C21 | H21A | 120.0° | 35.7° |
| N4 | C20 | C21 | H21B | 120.0° | 155.6° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21B | 120.0° | 120.0° |
| C20 | C21 | H21A | H21B | 120.0° | 120.0° |
| C5 | C4 | C3 | H4 | 120.0° | 120.0° |
| C5 | C4 | C3 | H4A | 120.0° | 120.0° |
| C5 | C4 | C3 | O1 | 21.2° | 0.0° |
| C5 | C4 | C3 | N1 | 159.2° | 180.0° |
| C5 | C4 | H4 | H4A | 119.0° | 120.0° |
| C4 | C3 | O1 | N1 | 179.6° | 180.0° |
| C4 | C3 | N1 | C2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 57.6° | 55.8° |
| C3 | C4 | H4 | H4A | 119.0° | 120.0° |
| C4 | C3 | N1 | HN1 | 0.0° | 0.0° |
| O1 | C3 | N1 | C2 | 0.4° | 0.0° |
| O1 | C3 | C4 | H4 | 141.2° | 120.0° |
| O1 | C3 | C4 | H4A | 98.8° | 120.0° |
| O1 | C3 | N1 | HN1 | 179.6° | 180.0° |
| C3 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C3 | N1 | C2 | C1 | 163.3° | 180.0° |
| N1 | C3 | C4 | H4 | 39.2° | 60.0° |
| N1 | C3 | C4 | H4A | 80.8° | 60.0° |
| C3 | N1 | C2 | H2 | 43.3° | 60.0° |
| C3 | N1 | C2 | H2A | 76.7° | 60.0° |
| N1 | C2 | C1 | H2 | 120.0° | 120.0° |
| N1 | C2 | C1 | H2A | 120.0° | 120.0° |
| N1 | C2 | H2 | H2A | 118.6° | 120.0° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H1A | 60.0° | 60.0° |
| N1 | C2 | C1 | H1B | 60.0° | 60.0° |
| C1 | C2 | N1 | HN1 | 16.6° | 0.0° |
| C1 | C2 | H2 | H2A | 118.6° | 120.1° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| H9 | C9 | C8 | H8 | 2.4° | 0.0° |
| H11 | C11 | C12 | H12 | 1.7° | 0.1° |
| H18 | C18 | C17 | H17 | 1.3° | 0.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H5 | C5 | C4 | H4 | 177.6° | 175.8° |
| H5 | C5 | C4 | H4A | 62.4° | 64.1° |
| HN1 | N1 | C2 | H2 | 136.6° | 120.0° |
| HN1 | N1 | C2 | H2A | 103.4° | 120.0° |
| H2 | C2 | C1 | H1 | 60.0° | 60.1° |
| H2 | C2 | C1 | H1A | 180.0° | 179.9° |
| H2 | C2 | C1 | H1B | 60.0° | 60.0° |
| H2A | C2 | C1 | H1 | 60.0° | 60.0° |
| H2A | C2 | C1 | H1A | 60.0° | 60.0° |
| H2A | C2 | C1 | H1B | 180.0° | 179.9° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
