2WL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.80Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | N4 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C21 | doub | 1.22Å | 1.22Å | |
| N1 | C1 | sing | 1.40Å | 1.42Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| N4 | C21 | sing | 1.35Å | 1.34Å | |
| N4 | C8 | sing | 1.47Å | 1.46Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C11 | sing | 1.47Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| N2 | C12 | doub | 1.30Å | 1.35Å | Aromatic |
| C20 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C12 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | C13 | sing | 1.46Å | 1.46Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 119.3° | 120.1° |
| CL1 | C2 | C1 | 120.0° | 120.1° |
| C10 | C9 | N4 | 107.5° | 108.5° |
| C9 | C10 | N1 | 109.3° | 109.4° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C10 | C9 | H7 | 109.9° | 109.6° |
| C10 | C9 | H8 | 110.0° | 109.6° |
| C9 | N4 | C21 | 121.7° | 120.9° |
| C9 | N4 | C8 | 113.3° | 118.2° |
| N4 | C9 | H7 | 109.9° | 109.6° |
| N4 | C9 | H8 | 110.0° | 109.6° |
| C3 | C2 | C1 | 120.6° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H1 | 120.0° | 120.0° |
| C2 | C1 | N1 | 118.0° | 120.1° |
| C2 | C1 | C6 | 119.0° | 119.9° |
| C10 | N1 | C1 | 109.3° | 111.0° |
| C10 | N1 | C7 | 108.1° | 111.2° |
| N1 | C10 | H5 | 109.5° | 109.5° |
| N1 | C10 | H6 | 109.5° | 109.5° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C4 | C3 | H1 | 120.0° | 119.9° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| O1 | C21 | N4 | 120.8° | 120.0° |
| O1 | C21 | C11 | 117.2° | 120.0° |
| C1 | N1 | C7 | 114.5° | 111.0° |
| N1 | C1 | C6 | 122.9° | 120.1° |
| N1 | C7 | C8 | 108.7° | 109.4° |
| N1 | C7 | H9 | 109.7° | 109.5° |
| N1 | C7 | H10 | 109.7° | 109.5° |
| C21 | N4 | C8 | 125.0° | 120.9° |
| N4 | C21 | C11 | 121.9° | 120.0° |
| N4 | C8 | C7 | 105.3° | 108.5° |
| N4 | C8 | H11 | 110.5° | 109.6° |
| N4 | C8 | H12 | 110.5° | 109.8° |
| C1 | C6 | C5 | 120.3° | 119.9° |
| C1 | C6 | H4 | 119.9° | 120.0° |
| C21 | C11 | N2 | 124.9° | 126.2° |
| C21 | C11 | C20 | 128.2° | 126.2° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | H2 | 120.1° | 119.9° |
| C4 | C5 | H3 | 119.9° | 119.9° |
| C8 | C7 | H9 | 109.7° | 109.5° |
| C8 | C7 | H10 | 109.7° | 109.5° |
| C7 | C8 | H11 | 110.5° | 109.6° |
| C7 | C8 | H12 | 110.5° | 109.7° |
| C6 | C5 | H3 | 119.9° | 120.0° |
| C5 | C6 | H4 | 119.8° | 120.1° |
| N2 | C11 | C20 | 106.8° | 107.5° |
| C11 | N2 | C12 | 108.4° | 108.9° |
| C11 | C20 | N3 | 107.4° | 106.9° |
| C11 | C20 | H13 | 126.3° | 126.5° |
| N2 | C12 | N3 | 108.7° | 109.0° |
| N2 | C12 | H14 | 125.7° | 125.5° |
| C20 | N3 | C12 | 108.7° | 107.7° |
| C20 | N3 | C13 | 127.2° | 126.1° |
| N3 | C20 | H13 | 126.3° | 126.6° |
| C12 | N3 | C13 | 124.1° | 126.2° |
| N3 | C12 | H14 | 125.7° | 125.5° |
| N3 | C13 | C14 | 110.2° | 109.5° |
| N3 | C13 | H15 | 109.3° | 109.5° |
| N3 | C13 | H16 | 109.2° | 109.5° |
| C13 | C14 | C19 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H15 | 109.3° | 109.5° |
| C14 | C13 | H16 | 109.3° | 109.5° |
| C19 | C14 | C15 | 119.7° | 120.0° |
| C14 | C19 | C18 | 120.2° | 120.0° |
| C14 | C19 | H18 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H17 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C18 | C19 | H18 | 119.9° | 120.0° |
| C19 | C18 | H19 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C16 | C15 | H17 | 119.9° | 120.0° |
| C15 | C16 | H21 | 119.9° | 120.0° |
| C18 | C17 | C16 | 119.9° | 119.9° |
| C17 | C18 | H19 | 120.0° | 119.9° |
| C18 | C17 | H20 | 120.1° | 120.0° |
| C16 | C17 | H20 | 120.1° | 120.0° |
| C17 | C16 | H21 | 119.9° | 120.0° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.8° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.6° |
| H15 | C13 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C1 | 179.8° | 179.7° |
| CL1 | C2 | C3 | C4 | 179.8° | 180.0° |
| CL1 | C2 | C1 | N1 | 0.8° | 0.0° |
| CL1 | C2 | C1 | C6 | 179.9° | 179.7° |
| CL1 | C2 | C3 | H1 | 0.2° | 0.0° |
| C10 | C9 | N4 | H7 | 119.7° | 119.7° |
| C10 | C9 | N4 | H8 | 119.7° | 119.7° |
| C9 | C10 | N1 | H5 | 120.0° | 120.0° |
| C9 | C10 | N1 | H6 | 120.0° | 120.0° |
| C9 | C10 | N1 | C1 | 172.3° | 172.7° |
| C9 | C10 | N1 | C7 | 62.5° | 63.1° |
| C10 | C9 | N4 | C21 | 119.7° | 128.8° |
| C10 | C9 | N4 | C8 | 60.1° | 51.2° |
| C9 | C10 | H5 | H6 | 120.1° | 120.1° |
| C10 | C9 | H7 | H8 | 120.9° | 120.5° |
| N4 | C9 | C10 | N1 | 58.3° | 53.9° |
| C9 | N4 | C21 | O1 | 0.4° | 6.6° |
| C9 | N4 | C21 | C8 | 179.8° | 180.0° |
| C9 | N4 | C21 | C11 | 178.7° | 173.3° |
| C9 | N4 | C8 | C7 | 61.8° | 51.1° |
| N4 | C9 | C10 | H5 | 178.3° | 66.1° |
| N4 | C9 | C10 | H6 | 61.7° | 173.8° |
| N4 | C9 | H7 | H8 | 120.9° | 120.4° |
| C9 | N4 | C8 | H11 | 178.9° | 68.5° |
| C9 | N4 | C8 | H12 | 57.5° | 171.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 179.5° | 179.7° |
| C3 | C2 | C1 | C6 | 0.3° | 0.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | N1 | C10 | 90.7° | 115.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C2 | C1 | N1 | C6 | 179.1° | 179.7° |
| C2 | C1 | N1 | C7 | 147.9° | 120.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H4 | 179.5° | 179.7° |
| C10 | N1 | C1 | C7 | 121.4° | 124.3° |
| C10 | N1 | C1 | C6 | 88.4° | 64.6° |
| C10 | N1 | C7 | C8 | 65.3° | 63.1° |
| N1 | C10 | H5 | H6 | 120.1° | 120.0° |
| N1 | C10 | C9 | H7 | 178.0° | 173.5° |
| N1 | C10 | C9 | H8 | 61.4° | 65.9° |
| C10 | N1 | C7 | H9 | 174.8° | 176.9° |
| C10 | N1 | C7 | H10 | 54.6° | 56.9° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| O1 | C21 | N4 | C11 | 178.3° | 179.9° |
| O1 | C21 | N4 | C8 | 179.8° | 173.4° |
| O1 | C21 | C11 | N2 | 121.4° | 172.5° |
| O1 | C21 | C11 | C20 | 56.5° | 7.2° |
| C1 | N1 | C7 | C8 | 172.7° | 172.8° |
| N1 | C1 | C6 | C5 | 179.6° | 179.8° |
| N1 | C1 | C6 | H4 | 0.4° | 0.1° |
| C1 | N1 | C10 | H5 | 52.4° | 67.3° |
| C1 | N1 | C10 | H6 | 67.7° | 52.7° |
| C1 | N1 | C7 | H9 | 52.8° | 52.8° |
| C1 | N1 | C7 | H10 | 67.5° | 67.3° |
| N1 | C7 | C8 | N4 | 62.7° | 53.8° |
| C7 | N1 | C1 | C6 | 33.0° | 59.7° |
| N1 | C7 | C8 | H9 | 119.9° | 120.0° |
| N1 | C7 | C8 | H10 | 119.9° | 120.0° |
| C7 | N1 | C10 | H5 | 177.6° | 56.9° |
| C7 | N1 | C10 | H6 | 57.5° | 176.9° |
| N1 | C7 | H9 | H10 | 120.4° | 120.1° |
| N1 | C7 | C8 | H11 | 178.0° | 65.9° |
| N1 | C7 | C8 | H12 | 56.6° | 173.8° |
| C21 | N4 | C8 | C7 | 118.0° | 128.8° |
| N4 | C21 | C11 | N2 | 57.0° | 7.5° |
| N4 | C21 | C11 | C20 | 125.1° | 172.9° |
| C21 | N4 | C9 | H7 | 0.1° | 9.1° |
| C21 | N4 | C9 | H8 | 120.5° | 111.5° |
| C21 | N4 | C8 | H11 | 1.3° | 111.5° |
| C21 | N4 | C8 | H12 | 122.7° | 9.0° |
| C8 | N4 | C21 | C11 | 1.5° | 6.7° |
| N4 | C8 | C7 | H11 | 119.3° | 119.7° |
| N4 | C8 | C7 | H12 | 119.3° | 119.9° |
| C8 | N4 | C9 | H7 | 179.7° | 170.9° |
| C8 | N4 | C9 | H8 | 59.6° | 68.6° |
| N4 | C8 | C7 | H9 | 177.4° | 173.8° |
| N4 | C8 | C7 | H10 | 57.2° | 66.2° |
| N4 | C8 | H11 | H12 | 121.9° | 120.6° |
| C1 | C6 | C5 | C4 | 0.4° | 0.2° |
| C1 | C6 | C5 | H4 | 180.0° | 179.8° |
| C1 | C6 | C5 | H3 | 179.5° | 179.7° |
| C21 | C11 | N2 | C20 | 178.3° | 179.7° |
| C21 | C11 | N2 | C12 | 179.3° | 180.0° |
| C21 | C11 | C20 | N3 | 179.1° | 180.0° |
| C21 | C11 | C20 | H13 | 0.9° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 179.9° | 179.9° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| C8 | C7 | H9 | H10 | 120.4° | 120.0° |
| C7 | C8 | H11 | H12 | 121.9° | 120.4° |
| C6 | C5 | C4 | H2 | 179.8° | 179.9° |
| N2 | C11 | C20 | N3 | 0.9° | 0.2° |
| C11 | N2 | C12 | N3 | 0.7° | 0.2° |
| N2 | C11 | C20 | H13 | 179.1° | 179.7° |
| C11 | N2 | C12 | H14 | 179.3° | 179.9° |
| C20 | C11 | N2 | C12 | 1.0° | 0.3° |
| C11 | C20 | N3 | H13 | 180.0° | 180.0° |
| C11 | C20 | N3 | C12 | 0.5° | 0.1° |
| C11 | C20 | N3 | C13 | 179.3° | 180.0° |
| N2 | C12 | N3 | C20 | 0.1° | 0.1° |
| N2 | C12 | N3 | H14 | 180.0° | 179.7° |
| N2 | C12 | N3 | C13 | 179.9° | 179.8° |
| C20 | N3 | C12 | C13 | 179.8° | 179.9° |
| C20 | N3 | C13 | C14 | 90.2° | 90.0° |
| C20 | N3 | C12 | H14 | 179.9° | 179.8° |
| C20 | N3 | C13 | H15 | 29.9° | 150.0° |
| C20 | N3 | C13 | H16 | 149.7° | 30.0° |
| C12 | N3 | C13 | C14 | 89.5° | 89.9° |
| C12 | N3 | C20 | H13 | 179.5° | 179.9° |
| C12 | N3 | C13 | H15 | 150.3° | 30.1° |
| C12 | N3 | C13 | H16 | 30.6° | 150.1° |
| N3 | C13 | C14 | H15 | 120.1° | 120.0° |
| N3 | C13 | C14 | H16 | 120.1° | 120.1° |
| N3 | C13 | C14 | C19 | 81.7° | 90.0° |
| N3 | C13 | C14 | C15 | 98.3° | 89.7° |
| C13 | N3 | C20 | H13 | 0.7° | 0.0° |
| C13 | N3 | C12 | H14 | 0.1° | 0.1° |
| N3 | C13 | H15 | H16 | 119.6° | 120.0° |
| C13 | C14 | C19 | C15 | 180.0° | 179.7° |
| C13 | C14 | C19 | C18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | C13 | H15 | H16 | 119.7° | 120.0° |
| C13 | C14 | C15 | H17 | 0.2° | 0.1° |
| C13 | C14 | C19 | H18 | 0.0° | 0.0° |
| C14 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C14 | C13 | H15 | 38.4° | 30.0° |
| C19 | C14 | C13 | H16 | 158.2° | 150.0° |
| C19 | C14 | C15 | H17 | 179.8° | 179.8° |
| C14 | C19 | C18 | H19 | 179.8° | 179.9° |
| C15 | C14 | C19 | C18 | 0.0° | 0.3° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C13 | H15 | 141.6° | 150.3° |
| C15 | C14 | C13 | H16 | 21.8° | 30.3° |
| C15 | C14 | C19 | H18 | 180.0° | 179.7° |
| C14 | C15 | C16 | H21 | 179.7° | 180.0° |
| C19 | C18 | C17 | H19 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.3° |
| C19 | C18 | C17 | H20 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C15 | C16 | C17 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | H20 | 179.9° | 180.0° |
| C18 | C17 | C16 | H20 | 180.0° | 179.7° |
| C17 | C18 | C19 | H18 | 179.8° | 180.0° |
| C18 | C17 | C16 | H21 | 179.9° | 179.7° |
| C17 | C16 | C15 | H17 | 179.7° | 180.0° |
| C16 | C17 | C18 | H19 | 179.9° | 179.6° |
| H1 | C3 | C4 | H2 | 0.0° | 0.0° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H3 | C5 | C6 | H4 | 0.4° | 0.1° |
| H5 | C10 | C9 | H7 | 62.1° | 53.6° |
| H5 | C10 | C9 | H8 | 58.6° | 174.2° |
| H6 | C10 | C9 | H7 | 58.0° | 66.5° |
| H6 | C10 | C9 | H8 | 178.6° | 54.1° |
| H9 | C7 | C8 | H11 | 58.1° | 54.1° |
| H9 | C7 | C8 | H12 | 63.2° | 66.2° |
| H10 | C7 | C8 | H11 | 62.2° | 174.1° |
| H10 | C7 | C8 | H12 | 176.5° | 53.8° |
| H17 | C15 | C16 | H21 | 0.3° | 0.1° |
| H18 | C19 | C18 | H19 | 0.2° | 0.1° |
| H19 | C18 | C17 | H20 | 0.1° | 0.1° |
| H20 | C17 | C16 | H21 | 0.1° | 0.0° |
