E56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.43Å | 1.53Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N11 | sing | 1.40Å | 1.32Å | |
| C12 | N11 | sing | 1.35Å | 1.32Å | Aromatic |
| C12 | C08 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | N20 | trip | 1.14Å | 1.13Å | |
| N11 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| N06 | N05 | sing | 1.40Å | 1.36Å | Aromatic |
| N06 | C07 | doub | 1.31Å | 1.33Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.39Å | |
| C08 | C09 | sing | 1.41Å | 1.39Å | Aromatic |
| N05 | C04 | sing | 1.37Å | 1.36Å | Aromatic |
| C07 | C21 | sing | 1.47Å | 1.43Å | Aromatic |
| N10 | C09 | doub | 1.31Å | 1.32Å | Aromatic |
| C04 | C21 | doub | 1.41Å | 1.37Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C03 | C02 | doub | 1.37Å | 1.39Å | Aromatic |
| C29 | N28 | sing | 1.49Å | 1.63Å | |
| C29 | C25 | sing | 1.54Å | 1.36Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.78Å | |
| N28 | C27 | sing | 1.49Å | 1.34Å | |
| C23 | N24 | sing | 1.40Å | 1.46Å | |
| C25 | N24 | sing | 1.47Å | 1.52Å | |
| C25 | C26 | sing | 1.54Å | 1.55Å | |
| C27 | C26 | sing | 1.54Å | 1.59Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| N05 | H16 | sing | 0.97Å | 1.00Å | |
| N24 | H17 | sing | 0.97Å | 1.00Å | |
| N28 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.1° | 120.3° |
| C15 | C16 | C17 | 120.0° | 119.9° |
| C15 | C16 | H1 | 120.0° | 120.0° |
| C16 | C15 | H6 | 120.0° | 119.8° |
| C15 | C14 | C13 | 119.9° | 120.2° |
| C15 | C14 | H5 | 120.1° | 119.9° |
| C14 | C15 | H6 | 119.9° | 119.9° |
| C16 | C17 | C19 | 120.1° | 120.1° |
| C16 | C17 | C18 | 120.0° | 119.8° |
| C17 | C16 | H1 | 120.0° | 120.0° |
| C14 | C13 | C18 | 120.0° | 120.0° |
| C14 | C13 | N11 | 120.1° | 120.0° |
| C13 | C14 | H5 | 120.0° | 119.9° |
| C19 | C17 | C18 | 120.0° | 120.1° |
| C17 | C19 | N20 | 179.9° | 180.0° |
| C17 | C18 | C13 | 120.0° | 119.7° |
| C17 | C18 | H7 | 120.0° | 120.1° |
| C18 | C13 | N11 | 120.0° | 120.0° |
| C13 | C18 | H7 | 120.0° | 120.1° |
| C13 | N11 | C12 | 126.0° | 125.9° |
| C13 | N11 | N10 | 125.3° | 125.9° |
| N11 | C12 | C08 | 108.1° | 107.6° |
| C12 | N11 | N10 | 108.7° | 108.1° |
| N11 | C12 | H4 | 126.0° | 126.2° |
| C12 | C08 | C07 | 126.7° | 126.2° |
| C12 | C08 | C09 | 106.2° | 107.6° |
| C08 | C12 | H4 | 126.0° | 126.2° |
| N11 | N10 | C09 | 109.0° | 108.6° |
| N05 | N06 | C07 | 108.9° | 110.0° |
| N06 | N05 | C04 | 109.5° | 109.2° |
| N06 | N05 | H16 | 125.2° | 125.5° |
| N06 | C07 | C08 | 125.6° | 126.2° |
| N06 | C07 | C21 | 107.4° | 107.6° |
| C07 | C08 | C09 | 127.0° | 126.2° |
| C08 | C07 | C21 | 127.0° | 126.2° |
| C08 | C09 | N10 | 108.0° | 108.1° |
| C08 | C09 | H3 | 126.0° | 125.9° |
| N05 | C04 | C21 | 107.1° | 106.8° |
| N05 | C04 | C03 | 132.9° | 133.5° |
| C04 | N05 | H16 | 125.2° | 125.3° |
| C07 | C21 | C04 | 107.1° | 106.3° |
| C07 | C21 | C22 | 133.3° | 133.9° |
| N10 | C09 | H3 | 126.0° | 125.9° |
| C21 | C04 | C03 | 120.0° | 119.7° |
| C04 | C21 | C22 | 119.7° | 119.8° |
| C04 | C03 | C02 | 120.3° | 120.0° |
| C04 | C03 | H2 | 119.8° | 120.0° |
| C21 | C22 | C23 | 120.4° | 119.5° |
| C21 | C22 | H8 | 119.8° | 120.3° |
| C03 | C02 | C23 | 119.9° | 120.7° |
| C03 | C02 | CL1 | 119.9° | 119.6° |
| C02 | C03 | H2 | 119.9° | 120.0° |
| N28 | C29 | C25 | 106.2° | 104.6° |
| C29 | N28 | C27 | 106.3° | 104.2° |
| N28 | C29 | H14 | 110.3° | 110.4° |
| N28 | C29 | H15 | 110.3° | 110.4° |
| C29 | N28 | H18 | 110.2° | 111.0° |
| C29 | C25 | N24 | 110.3° | 110.3° |
| C29 | C25 | C26 | 105.9° | 105.0° |
| C29 | C25 | H9 | 111.9° | 110.4° |
| C25 | C29 | H14 | 110.2° | 110.3° |
| C25 | C29 | H15 | 110.3° | 110.4° |
| C22 | C23 | C02 | 119.8° | 120.3° |
| C22 | C23 | N24 | 120.2° | 119.9° |
| C23 | C22 | H8 | 119.8° | 120.2° |
| C23 | C02 | CL1 | 120.1° | 119.6° |
| C02 | C23 | N24 | 120.0° | 119.9° |
| N28 | C27 | C26 | 105.8° | 104.6° |
| N28 | C27 | H12 | 110.4° | 110.4° |
| N28 | C27 | H13 | 110.4° | 110.5° |
| C27 | N28 | H18 | 110.2° | 111.0° |
| C23 | N24 | C25 | 120.3° | 120.0° |
| C23 | N24 | H17 | 106.7° | 120.0° |
| N24 | C25 | C26 | 110.1° | 110.3° |
| N24 | C25 | H9 | 109.6° | 110.3° |
| C25 | N24 | H17 | 106.7° | 120.0° |
| C25 | C26 | C27 | 105.7° | 105.1° |
| C26 | C25 | H9 | 109.1° | 110.4° |
| C25 | C26 | H10 | 110.4° | 110.4° |
| C25 | C26 | H11 | 110.4° | 110.3° |
| C27 | C26 | H10 | 110.4° | 110.3° |
| C27 | C26 | H11 | 110.4° | 110.4° |
| C26 | C27 | H12 | 110.4° | 110.4° |
| C26 | C27 | H13 | 110.4° | 110.5° |
| H10 | C26 | H11 | 109.5° | 110.3° |
| H12 | C27 | H13 | 109.5° | 110.3° |
| H14 | C29 | H15 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H6 | 180.0° | 179.8° |
| C15 | C16 | C17 | H1 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.2° | 0.4° |
| C15 | C16 | C17 | C19 | 179.9° | 179.7° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C15 | C14 | H5 | 179.8° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C15 | C14 | C13 | H5 | 180.0° | 179.3° |
| C15 | C14 | C13 | C18 | 0.2° | 0.8° |
| C15 | C14 | C13 | N11 | 179.9° | 179.7° |
| C14 | C15 | C16 | H1 | 180.0° | 179.8° |
| C16 | C17 | C19 | C18 | 179.9° | 179.9° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C16 | C17 | C19 | N20 | 138.7° | 177.0° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | H7 | 179.9° | 179.4° |
| C14 | C13 | C18 | C17 | 0.1° | 0.5° |
| C14 | C13 | C18 | N11 | 179.7° | 179.5° |
| C14 | C13 | N11 | C12 | 26.6° | 0.5° |
| C14 | C13 | N11 | N10 | 153.1° | 179.3° |
| C13 | C14 | C15 | H6 | 179.8° | 179.4° |
| C14 | C13 | C18 | H7 | 179.9° | 179.9° |
| C19 | C17 | C18 | C13 | 179.9° | 179.9° |
| C19 | C17 | C16 | H1 | 0.1° | 0.1° |
| C19 | C17 | C18 | H7 | 0.1° | 0.6° |
| C17 | C18 | C13 | H7 | 180.0° | 179.4° |
| C17 | C18 | C13 | N11 | 179.8° | 180.0° |
| C18 | C17 | C19 | N20 | 41.5° | 3.0° |
| C18 | C17 | C16 | H1 | 179.9° | 180.0° |
| C18 | C13 | N11 | C12 | 153.7° | 180.0° |
| C18 | C13 | N11 | N10 | 26.7° | 0.2° |
| C18 | C13 | C14 | H5 | 179.8° | 179.9° |
| C13 | N11 | C12 | N10 | 179.7° | 179.8° |
| C13 | N11 | C12 | C08 | 179.8° | 180.0° |
| C13 | N11 | N10 | C09 | 179.9° | 179.8° |
| C13 | N11 | C12 | H4 | 0.2° | 0.2° |
| N11 | C13 | C14 | H5 | 0.1° | 0.4° |
| N11 | C13 | C18 | H7 | 0.2° | 0.6° |
| N11 | C12 | C08 | H4 | 180.0° | 179.8° |
| N11 | C12 | C08 | C07 | 179.7° | 180.0° |
| N11 | C12 | C08 | C09 | 0.1° | 0.3° |
| C12 | N11 | N10 | C09 | 0.2° | 0.0° |
| C08 | C12 | N11 | N10 | 0.1° | 0.2° |
| C12 | C08 | C07 | N06 | 22.0° | 35.3° |
| C12 | C08 | C07 | C09 | 179.6° | 179.7° |
| C12 | C08 | C07 | C21 | 158.1° | 144.7° |
| C12 | C08 | C09 | N10 | 0.2° | 0.3° |
| C12 | C08 | C09 | H3 | 179.8° | 179.7° |
| N11 | N10 | C09 | C08 | 0.3° | 0.2° |
| N11 | N10 | C09 | H3 | 179.7° | 179.8° |
| N10 | N11 | C12 | H4 | 179.9° | 180.0° |
| N05 | N06 | C07 | C08 | 180.0° | 180.0° |
| N06 | N05 | C04 | H16 | 180.0° | 179.9° |
| N05 | N06 | C07 | C21 | 0.0° | 0.0° |
| N06 | N05 | C04 | C21 | 0.1° | 0.0° |
| N06 | N05 | C04 | C03 | 179.9° | 180.0° |
| N06 | C07 | C08 | C21 | 179.9° | 180.0° |
| N06 | C07 | C08 | C09 | 157.6° | 145.0° |
| C07 | N06 | N05 | C04 | 0.1° | 0.0° |
| N06 | C07 | C21 | C04 | 0.0° | 0.0° |
| N06 | C07 | C21 | C22 | 180.0° | 180.0° |
| C07 | N06 | N05 | H16 | 179.9° | 179.9° |
| C07 | C08 | C09 | N10 | 179.9° | 180.0° |
| C08 | C07 | C21 | C04 | 179.9° | 180.0° |
| C08 | C07 | C21 | C22 | 0.1° | 0.0° |
| C07 | C08 | C09 | H3 | 0.1° | 0.0° |
| C07 | C08 | C12 | H4 | 0.3° | 0.2° |
| C09 | C08 | C07 | C21 | 22.3° | 35.0° |
| C08 | C09 | N10 | H3 | 180.0° | 180.0° |
| C09 | C08 | C12 | H4 | 179.9° | 179.9° |
| N05 | C04 | C21 | C07 | 0.1° | 0.0° |
| N05 | C04 | C21 | C03 | 180.0° | 179.9° |
| N05 | C04 | C21 | C22 | 180.0° | 180.0° |
| N05 | C04 | C03 | C02 | 179.9° | 180.0° |
| N05 | C04 | C03 | H2 | 0.1° | 0.0° |
| C07 | C21 | C04 | C22 | 180.0° | 180.0° |
| C07 | C21 | C04 | C03 | 179.9° | 180.0° |
| C07 | C21 | C22 | C23 | 180.0° | 180.0° |
| C07 | C21 | C22 | H8 | 0.1° | 0.0° |
| C21 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C04 | C03 | H2 | 179.9° | 180.0° |
| C04 | C21 | C22 | H8 | 180.0° | 180.0° |
| C21 | C04 | N05 | H16 | 179.9° | 180.0° |
| C03 | C04 | C21 | C22 | 0.0° | 0.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C23 | 0.1° | 0.0° |
| C04 | C03 | C02 | CL1 | 180.0° | 179.7° |
| C03 | C04 | N05 | H16 | 0.1° | 0.1° |
| C21 | C22 | C23 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | C02 | 0.1° | 0.0° |
| C21 | C22 | C23 | N24 | 180.0° | 179.7° |
| C03 | C02 | C23 | C22 | 0.1° | 0.0° |
| C03 | C02 | C23 | CL1 | 179.9° | 179.7° |
| C03 | C02 | C23 | N24 | 180.0° | 179.7° |
| N28 | C29 | C25 | H14 | 119.5° | 118.8° |
| N28 | C29 | C25 | H15 | 119.5° | 118.8° |
| C29 | N28 | C27 | H18 | 119.5° | 119.5° |
| N28 | C29 | C25 | N24 | 143.9° | 95.0° |
| N28 | C29 | C25 | C26 | 24.9° | 23.8° |
| C29 | N28 | C27 | C26 | 25.6° | 39.5° |
| N28 | C29 | C25 | H9 | 93.9° | 142.8° |
| C29 | N28 | C27 | H12 | 145.0° | 158.3° |
| C29 | N28 | C27 | H13 | 93.8° | 79.4° |
| N28 | C29 | H14 | H15 | 121.5° | 122.5° |
| C25 | C29 | N28 | C27 | 34.3° | 39.4° |
| C29 | C25 | N24 | C23 | 92.9° | 89.4° |
| C29 | C25 | N24 | C26 | 116.4° | 115.6° |
| C29 | C25 | N24 | H9 | 123.6° | 122.3° |
| C29 | C25 | C26 | H9 | 120.6° | 119.0° |
| C29 | C25 | C26 | C27 | 10.5° | 0.1° |
| C29 | C25 | C26 | H10 | 108.9° | 118.9° |
| C29 | C25 | C26 | H11 | 129.9° | 119.0° |
| C25 | C29 | H14 | H15 | 121.5° | 122.4° |
| C29 | C25 | N24 | H17 | 28.7° | 90.6° |
| C25 | C29 | N28 | H18 | 85.1° | 159.0° |
| C22 | C23 | C02 | N24 | 179.9° | 179.7° |
| C22 | C23 | C02 | CL1 | 180.0° | 179.7° |
| C22 | C23 | N24 | C25 | 5.6° | 0.3° |
| C22 | C23 | N24 | H17 | 127.1° | 179.7° |
| C02 | C23 | N24 | C25 | 174.3° | 180.0° |
| C23 | C02 | C03 | H2 | 179.9° | 180.0° |
| C02 | C23 | C22 | H8 | 179.9° | 180.0° |
| C02 | C23 | N24 | H17 | 52.8° | 0.0° |
| CL1 | C02 | C23 | N24 | 0.1° | 0.0° |
| CL1 | C02 | C03 | H2 | 0.0° | 0.3° |
| N28 | C27 | C26 | C25 | 11.6° | 23.9° |
| N28 | C27 | C26 | H12 | 119.4° | 118.8° |
| N28 | C27 | C26 | H13 | 119.4° | 118.9° |
| N28 | C27 | C26 | H10 | 131.0° | 95.1° |
| N28 | C27 | C26 | H11 | 107.8° | 142.8° |
| N28 | C27 | H12 | H13 | 121.8° | 122.4° |
| C27 | N28 | C29 | H14 | 85.1° | 79.3° |
| C27 | N28 | C29 | H15 | 153.8° | 158.2° |
| C23 | N24 | C25 | H17 | 121.6° | 180.0° |
| C23 | N24 | C25 | C26 | 150.7° | 155.0° |
| N24 | C23 | C22 | H8 | 0.0° | 0.3° |
| C23 | N24 | C25 | H9 | 30.8° | 32.9° |
| N24 | C25 | C26 | H9 | 120.3° | 122.1° |
| N24 | C25 | C26 | C27 | 129.6° | 118.9° |
| N24 | C25 | C26 | H10 | 10.2° | 0.0° |
| N24 | C25 | C26 | H11 | 110.9° | 122.2° |
| N24 | C25 | C29 | H14 | 24.4° | 146.2° |
| N24 | C25 | C29 | H15 | 96.6° | 23.8° |
| C25 | C26 | C27 | H10 | 119.4° | 119.0° |
| C25 | C26 | C27 | H11 | 119.4° | 118.9° |
| C25 | C26 | H10 | H11 | 121.7° | 122.1° |
| C25 | C26 | C27 | H12 | 131.0° | 142.7° |
| C25 | C26 | C27 | H13 | 107.8° | 95.0° |
| C26 | C25 | C29 | H14 | 94.6° | 95.0° |
| C26 | C25 | C29 | H15 | 144.3° | 142.6° |
| C26 | C25 | N24 | H17 | 87.7° | 25.0° |
| C27 | C26 | C25 | H9 | 110.1° | 119.0° |
| C27 | C26 | H10 | H11 | 121.7° | 122.2° |
| C26 | C27 | H12 | H13 | 121.7° | 122.4° |
| C26 | C27 | N28 | H18 | 93.8° | 159.0° |
| H1 | C16 | C15 | H6 | 0.0° | 0.4° |
| H5 | C14 | C15 | H6 | 0.2° | 0.1° |
| H9 | C25 | C26 | H10 | 130.5° | 122.1° |
| H9 | C25 | C26 | H11 | 9.3° | 0.0° |
| H9 | C25 | C29 | H14 | 146.6° | 24.0° |
| H9 | C25 | C29 | H15 | 25.6° | 98.4° |
| H9 | C25 | N24 | H17 | 152.3° | 147.2° |
| H10 | C26 | C27 | H12 | 109.6° | 23.7° |
| H10 | C26 | C27 | H13 | 11.6° | 146.1° |
| H11 | C26 | C27 | H12 | 11.6° | 98.4° |
| H11 | C26 | C27 | H13 | 132.8° | 23.9° |
| H12 | C27 | N28 | H18 | 25.6° | 82.2° |
| H13 | C27 | N28 | H18 | 146.8° | 40.1° |
| H14 | C29 | N28 | H18 | 155.4° | 40.3° |
| H15 | C29 | N28 | H18 | 34.4° | 82.2° |
