1EQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.50Å | |
| C22 | C20 | sing | 1.53Å | 1.48Å | |
| C21 | C20 | sing | 1.53Å | 1.49Å | |
| C6 | C1 | sing | 1.41Å | 1.49Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.34Å | Aromatic |
| C20 | C5 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.46Å | Aromatic |
| CL19 | C16 | sing | 1.74Å | 1.73Å | |
| C2 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N9 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | N8 | sing | 1.29Å | 1.44Å | Aromatic |
| C18 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C13 | sing | 1.53Å | 1.50Å | |
| C10 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C20 | 60.0° | 60.0° |
| C22 | C21 | C20 | 59.3° | 60.0° |
| C22 | C21 | H13 | 120.1° | 117.5° |
| C22 | C21 | H14 | 120.1° | 117.5° |
| C21 | C22 | H15 | 120.0° | 117.5° |
| C21 | C22 | H16 | 120.0° | 117.5° |
| C22 | C20 | C21 | 60.7° | 60.0° |
| C22 | C20 | C5 | 117.5° | 117.5° |
| C22 | C20 | H12 | 116.6° | 117.4° |
| C20 | C22 | H15 | 120.0° | 117.5° |
| C20 | C22 | H16 | 120.0° | 117.5° |
| C21 | C20 | C5 | 118.1° | 117.5° |
| C21 | C20 | H12 | 116.4° | 117.5° |
| C20 | C21 | H13 | 120.1° | 117.5° |
| C20 | C21 | H14 | 120.1° | 117.5° |
| C1 | C6 | C5 | 119.2° | 119.7° |
| C6 | C1 | C2 | 119.1° | 120.4° |
| C6 | C1 | H1 | 120.4° | 119.8° |
| C1 | C6 | H3 | 120.4° | 120.1° |
| C6 | C5 | C20 | 121.8° | 120.3° |
| C6 | C5 | C4 | 119.6° | 119.3° |
| C5 | C6 | H3 | 120.4° | 120.2° |
| C20 | C5 | C4 | 118.6° | 120.4° |
| C5 | C20 | H12 | 116.2° | 115.6° |
| C1 | C2 | N3 | 121.2° | 120.5° |
| C2 | C1 | H1 | 120.4° | 119.9° |
| C1 | C2 | H2 | 119.4° | 119.8° |
| C5 | C4 | N3 | 119.2° | 119.7° |
| C5 | C4 | N9 | 131.2° | 133.5° |
| CL19 | C16 | C17 | 119.6° | 120.0° |
| CL19 | C16 | C15 | 119.6° | 120.0° |
| C2 | N3 | C4 | 121.6° | 120.4° |
| C2 | N3 | C7 | 130.8° | 133.7° |
| N3 | C2 | H2 | 119.4° | 119.7° |
| N3 | C4 | N9 | 109.6° | 106.8° |
| C4 | N3 | C7 | 107.6° | 105.9° |
| C4 | N9 | N8 | 106.8° | 109.5° |
| C16 | C17 | C18 | 117.7° | 119.9° |
| C17 | C16 | C15 | 120.8° | 120.0° |
| C16 | C17 | H10 | 121.1° | 120.0° |
| C17 | C18 | C11 | 122.1° | 120.0° |
| C18 | C17 | H10 | 121.2° | 120.0° |
| C17 | C18 | H11 | 118.9° | 120.0° |
| C16 | C15 | C14 | 121.5° | 119.9° |
| C16 | C15 | H9 | 119.2° | 120.1° |
| N3 | C7 | N8 | 109.0° | 107.5° |
| N3 | C7 | C10 | 125.7° | 126.3° |
| N9 | N8 | C7 | 107.0° | 110.3° |
| C18 | C11 | C14 | 119.4° | 120.0° |
| C18 | C11 | C10 | 120.2° | 120.0° |
| C11 | C18 | H11 | 118.9° | 120.0° |
| C15 | C14 | C11 | 118.5° | 120.0° |
| C15 | C14 | H8 | 120.8° | 120.0° |
| C14 | C15 | H9 | 119.3° | 120.0° |
| N8 | C7 | C10 | 125.3° | 126.2° |
| C7 | C10 | C11 | 113.1° | 115.5° |
| C7 | C10 | C13 | 118.6° | 117.5° |
| C7 | C10 | C12 | 117.8° | 117.5° |
| C14 | C11 | C10 | 120.3° | 120.0° |
| C11 | C14 | H8 | 120.8° | 120.0° |
| C11 | C10 | C13 | 119.1° | 117.5° |
| C11 | C10 | C12 | 118.9° | 117.5° |
| C13 | C10 | C12 | 59.4° | 60.0° |
| C10 | C13 | C12 | 60.2° | 60.0° |
| C10 | C13 | H6 | 120.0° | 117.5° |
| C10 | C13 | H7 | 120.0° | 117.5° |
| C10 | C12 | C13 | 60.3° | 60.0° |
| C10 | C12 | H4 | 120.0° | 117.5° |
| C10 | C12 | H5 | 119.9° | 117.5° |
| C13 | C12 | H4 | 120.0° | 117.5° |
| C13 | C12 | H5 | 120.0° | 117.5° |
| C12 | C13 | H6 | 120.0° | 117.5° |
| C12 | C13 | H7 | 120.0° | 117.5° |
| H4 | C12 | H5 | 109.4° | 115.5° |
| H6 | C13 | H7 | 109.4° | 115.6° |
| H13 | C21 | H14 | 109.5° | 115.5° |
| H15 | C22 | H16 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C20 | H15 | 109.5° | 107.5° |
| C21 | C22 | C20 | H16 | 109.5° | 107.5° |
| C22 | C21 | C20 | H13 | 109.3° | 107.5° |
| C22 | C21 | C20 | H14 | 109.3° | 107.5° |
| C21 | C22 | C20 | C5 | 108.4° | 107.5° |
| C21 | C22 | C20 | H12 | 106.8° | 107.5° |
| C22 | C21 | H13 | H14 | 145.1° | 145.7° |
| C21 | C22 | H15 | H16 | 144.7° | 145.7° |
| C22 | C20 | C5 | C6 | 26.7° | 171.5° |
| C22 | C20 | C5 | H12 | 144.9° | 145.7° |
| C22 | C20 | C5 | C4 | 152.5° | 8.7° |
| C20 | C22 | H15 | H16 | 144.7° | 145.6° |
| C21 | C20 | C5 | C6 | 43.0° | 119.8° |
| C21 | C20 | C5 | H12 | 145.4° | 145.7° |
| C21 | C20 | C5 | C4 | 137.8° | 59.9° |
| C20 | C21 | H13 | H14 | 145.1° | 145.6° |
| C1 | C6 | C5 | H3 | 180.0° | 179.4° |
| C1 | C6 | C5 | C20 | 178.9° | 179.7° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 1.9° | 0.5° |
| C6 | C1 | C2 | N3 | 0.6° | 0.3° |
| C6 | C1 | C2 | H2 | 179.4° | 179.8° |
| C6 | C5 | C20 | C4 | 179.2° | 179.8° |
| C5 | C6 | C1 | C2 | 1.8° | 0.6° |
| C6 | C5 | C4 | N3 | 1.0° | 0.2° |
| C6 | C5 | C4 | N9 | 178.8° | 179.7° |
| C5 | C6 | C1 | H1 | 178.3° | 179.7° |
| C6 | C5 | C20 | H12 | 171.6° | 25.9° |
| C20 | C5 | C4 | N3 | 179.8° | 180.0° |
| C20 | C5 | C4 | N9 | 0.4° | 0.1° |
| C20 | C5 | C6 | H3 | 1.1° | 0.3° |
| C5 | C20 | C21 | H13 | 143.2° | 0.0° |
| C5 | C20 | C21 | H14 | 1.8° | 145.0° |
| C5 | C20 | C22 | H15 | 1.1° | 145.0° |
| C5 | C20 | C22 | H16 | 142.1° | 0.0° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C1 | C2 | N3 | C7 | 178.9° | 180.0° |
| C2 | C1 | C6 | H3 | 178.2° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.0° |
| C5 | C4 | N3 | N9 | 179.8° | 179.9° |
| C5 | C4 | N3 | C7 | 179.1° | 179.9° |
| C5 | C4 | N9 | N8 | 179.2° | 179.9° |
| C4 | C5 | C6 | H3 | 178.1° | 180.0° |
| C4 | C5 | C20 | H12 | 7.6° | 154.4° |
| CL19 | C16 | C17 | C15 | 179.8° | 180.0° |
| CL19 | C16 | C17 | C18 | 179.3° | 179.7° |
| CL19 | C16 | C15 | C14 | 179.8° | 180.0° |
| CL19 | C16 | C15 | H9 | 0.2° | 0.0° |
| CL19 | C16 | C17 | H10 | 0.7° | 0.0° |
| C2 | N3 | C4 | C7 | 178.9° | 180.0° |
| C2 | N3 | C4 | N9 | 180.0° | 180.0° |
| C2 | N3 | C7 | N8 | 179.4° | 179.9° |
| C2 | N3 | C7 | C10 | 1.3° | 0.1° |
| N3 | C2 | C1 | H1 | 179.4° | 180.0° |
| N3 | C4 | N9 | N8 | 1.0° | 0.0° |
| C4 | N3 | C7 | N8 | 0.7° | 0.0° |
| C4 | N3 | C7 | C10 | 179.9° | 179.9° |
| C4 | N3 | C2 | H2 | 179.7° | 179.9° |
| N9 | C4 | N3 | C7 | 1.1° | 0.0° |
| C4 | N9 | N8 | C7 | 0.6° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.7° |
| C16 | C17 | C18 | C11 | 0.5° | 0.6° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H9 | 179.6° | 180.0° |
| C16 | C17 | C18 | H11 | 179.5° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.3° |
| C17 | C18 | C11 | H11 | 180.0° | 179.4° |
| C17 | C18 | C11 | C14 | 0.5° | 0.6° |
| C17 | C18 | C11 | C10 | 179.7° | 179.7° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C11 | 1.3° | 0.1° |
| C16 | C15 | C14 | H8 | 178.6° | 180.0° |
| C15 | C16 | C17 | H10 | 179.5° | 180.0° |
| N3 | C7 | N8 | N9 | 0.1° | 0.0° |
| N3 | C7 | N8 | C10 | 179.2° | 180.0° |
| N3 | C7 | C10 | C11 | 58.5° | 80.7° |
| N3 | C7 | C10 | C13 | 88.0° | 65.0° |
| N3 | C7 | C10 | C12 | 156.5° | 133.7° |
| C7 | N3 | C2 | H2 | 1.0° | 0.1° |
| N9 | N8 | C7 | C10 | 179.3° | 179.9° |
| C18 | C11 | C14 | C15 | 1.4° | 0.3° |
| C18 | C11 | C10 | C7 | 40.2° | 114.4° |
| C18 | C11 | C14 | C10 | 179.8° | 179.7° |
| C18 | C11 | C10 | C13 | 173.5° | 31.2° |
| C18 | C11 | C10 | C12 | 104.4° | 99.9° |
| C18 | C11 | C14 | H8 | 178.6° | 179.7° |
| C11 | C18 | C17 | H10 | 179.6° | 179.7° |
| C15 | C14 | C11 | H8 | 180.0° | 180.0° |
| C15 | C14 | C11 | C10 | 178.8° | 180.0° |
| N8 | C7 | C10 | C11 | 120.6° | 99.4° |
| N8 | C7 | C10 | C13 | 92.9° | 115.0° |
| N8 | C7 | C10 | C12 | 24.4° | 46.3° |
| C7 | C10 | C11 | C14 | 139.6° | 65.9° |
| C7 | C10 | C11 | C13 | 146.3° | 145.7° |
| C7 | C10 | C11 | C12 | 144.6° | 145.7° |
| C7 | C10 | C13 | C12 | 107.2° | 107.5° |
| C7 | C10 | C12 | H4 | 142.0° | 145.0° |
| C7 | C10 | C12 | H5 | 1.1° | 0.0° |
| C7 | C10 | C13 | H6 | 2.4° | 0.1° |
| C7 | C10 | C13 | H7 | 143.3° | 145.0° |
| C14 | C11 | C10 | C13 | 6.7° | 148.5° |
| C14 | C11 | C10 | C12 | 75.7° | 79.8° |
| C11 | C14 | C15 | H9 | 178.7° | 180.0° |
| C14 | C11 | C18 | H11 | 179.5° | 180.0° |
| C11 | C10 | C13 | C12 | 108.3° | 107.5° |
| C11 | C10 | C12 | H4 | 1.0° | 0.0° |
| C11 | C10 | C12 | H5 | 141.9° | 145.0° |
| C11 | C10 | C13 | H6 | 142.1° | 145.0° |
| C11 | C10 | C13 | H7 | 1.2° | 0.1° |
| C10 | C11 | C14 | H8 | 1.2° | 0.0° |
| C10 | C11 | C18 | H11 | 0.3° | 0.3° |
| C10 | C13 | C12 | H6 | 109.5° | 107.5° |
| C10 | C13 | C12 | H7 | 109.5° | 107.5° |
| C13 | C10 | C12 | H4 | 109.6° | 107.5° |
| C13 | C10 | C12 | H5 | 109.6° | 107.5° |
| C10 | C13 | H6 | H7 | 144.6° | 145.8° |
| C10 | C12 | H4 | H5 | 144.5° | 145.6° |
| C13 | C12 | H4 | H5 | 144.6° | 145.7° |
| C12 | C13 | H6 | H7 | 144.6° | 145.6° |
| H1 | C1 | C2 | H2 | 0.6° | 0.0° |
| H1 | C1 | C6 | H3 | 1.8° | 0.3° |
| H4 | C12 | C13 | H6 | 140.9° | 145.0° |
| H4 | C12 | C13 | H7 | 0.0° | 0.0° |
| H5 | C12 | C13 | H6 | 0.0° | 0.0° |
| H5 | C12 | C13 | H7 | 140.9° | 145.0° |
| H8 | C14 | C15 | H9 | 1.3° | 0.0° |
| H10 | C17 | C18 | H11 | 0.5° | 0.3° |
| H12 | C20 | C21 | H13 | 2.1° | 145.0° |
| H12 | C20 | C21 | H14 | 143.6° | 0.1° |
| H12 | C20 | C22 | H15 | 143.7° | 0.1° |
| H12 | C20 | C22 | H16 | 2.7° | 145.0° |
| H13 | C21 | C22 | H15 | 141.2° | 145.0° |
| H13 | C21 | C22 | H16 | 0.2° | 0.1° |
| H14 | C21 | C22 | H15 | 0.2° | 0.0° |
| H14 | C21 | C22 | H16 | 141.2° | 145.0° |
