988
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.42Å | 1.47Å | Aromatic |
| C2 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C19 | sing | 1.42Å | 1.47Å | Aromatic |
| N4 | C5 | sing | 1.31Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C35 | sing | 1.51Å | 1.52Å | |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C22 | sing | 1.48Å | 1.47Å | Aromatic |
| C22 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | N50 | sing | 1.48Å | 1.40Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C35 | C37 | sing | 1.51Å | 1.50Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C37 | C39 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | C43 | sing | 1.39Å | 1.38Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | N41 | doub | 1.32Å | 1.33Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| N41 | C42 | sing | 1.32Å | 1.34Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| N50 | O52 | sing | 1.22Å | 1.23Å | |
| N50 | O54 | doub | 1.22Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.1° | 118.2° |
| C2 | C1 | H1 | 120.4° | 120.9° |
| C1 | C2 | C3 | 118.6° | 118.9° |
| C1 | C2 | C13 | 121.9° | 121.3° |
| C6 | C1 | H1 | 120.4° | 121.0° |
| C1 | C6 | C5 | 120.2° | 119.9° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | C13 | 119.6° | 119.8° |
| C2 | C3 | N4 | 120.1° | 119.9° |
| C2 | C3 | C19 | 117.4° | 119.0° |
| C2 | C13 | C15 | 121.6° | 120.0° |
| C2 | C13 | H13 | 119.2° | 120.0° |
| N4 | C3 | C19 | 122.5° | 121.1° |
| C3 | N4 | C5 | 119.8° | 121.4° |
| C3 | C19 | C17 | 119.7° | 119.4° |
| C3 | C19 | C22 | 118.4° | 120.3° |
| N4 | C5 | C6 | 122.1° | 121.7° |
| N4 | C5 | H5 | 118.9° | 119.1° |
| C6 | C5 | H5 | 118.9° | 119.2° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| C15 | C13 | H13 | 119.2° | 120.0° |
| C13 | C15 | C17 | 121.0° | 121.0° |
| C13 | C15 | C35 | 118.5° | 119.5° |
| C17 | C15 | C35 | 120.5° | 119.5° |
| C15 | C17 | C19 | 120.8° | 120.8° |
| C15 | C17 | H17 | 119.6° | 119.6° |
| C15 | C35 | C37 | 111.8° | 109.5° |
| C15 | C35 | H35 | 108.7° | 109.5° |
| C15 | C35 | H35A | 108.7° | 109.5° |
| C19 | C17 | H17 | 119.6° | 119.6° |
| C17 | C19 | C22 | 121.9° | 120.3° |
| C19 | C22 | C24 | 118.0° | 120.1° |
| C19 | C22 | C28 | 122.2° | 120.1° |
| C24 | C22 | C28 | 119.7° | 119.7° |
| C22 | C24 | C25 | 121.0° | 119.8° |
| C22 | C24 | H24 | 119.5° | 120.1° |
| C22 | C28 | C27 | 119.6° | 119.9° |
| C22 | C28 | H28 | 120.2° | 120.1° |
| C25 | C24 | H24 | 119.5° | 120.1° |
| C24 | C25 | C26 | 119.5° | 120.2° |
| C24 | C25 | N50 | 120.3° | 119.9° |
| C26 | C25 | N50 | 120.1° | 120.0° |
| C25 | C26 | C27 | 119.6° | 120.3° |
| C25 | C26 | H26 | 120.2° | 119.9° |
| C25 | N50 | O52 | 121.0° | 120.0° |
| C25 | N50 | O54 | 118.8° | 120.0° |
| C27 | C26 | H26 | 120.2° | 119.9° |
| C26 | C27 | C28 | 120.5° | 120.1° |
| C26 | C27 | H27 | 119.8° | 119.9° |
| C28 | C27 | H27 | 119.7° | 119.9° |
| C27 | C28 | H28 | 120.2° | 120.1° |
| C37 | C35 | H35 | 108.7° | 109.5° |
| C37 | C35 | H35A | 108.7° | 109.4° |
| C35 | C37 | C39 | 120.7° | 120.8° |
| C35 | C37 | C43 | 120.3° | 120.8° |
| H35 | C35 | H35A | 110.2° | 109.5° |
| C39 | C37 | C43 | 119.0° | 118.4° |
| C37 | C39 | C40 | 119.0° | 119.1° |
| C37 | C39 | H39 | 120.5° | 120.4° |
| C37 | C43 | C42 | 119.1° | 119.2° |
| C37 | C43 | H43 | 120.5° | 120.4° |
| C40 | C39 | H39 | 120.5° | 120.4° |
| C39 | C40 | N41 | 121.2° | 120.8° |
| C39 | C40 | H40 | 119.4° | 119.6° |
| N41 | C40 | H40 | 119.4° | 119.6° |
| C40 | N41 | C42 | 120.7° | 121.7° |
| N41 | C42 | C43 | 120.9° | 120.7° |
| N41 | C42 | H42 | 119.5° | 119.6° |
| C43 | C42 | H42 | 119.5° | 119.6° |
| C42 | C43 | H43 | 120.5° | 120.4° |
| O52 | N50 | O54 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C13 | 179.5° | 180.0° |
| C1 | C2 | C3 | N4 | 0.6° | 0.0° |
| C1 | C2 | C3 | C19 | 178.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | C13 | C15 | 179.1° | 180.0° |
| C1 | C2 | C13 | H13 | 0.9° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | C13 | 179.9° | 180.0° |
| C1 | C6 | C5 | N4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 179.9° |
| H1 | C1 | C2 | C3 | 179.6° | 179.8° |
| H1 | C1 | C2 | C13 | 0.1° | 0.2° |
| H1 | C1 | C6 | C5 | 179.9° | 179.8° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| C2 | C3 | N4 | C19 | 179.2° | 180.0° |
| C2 | C3 | N4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C13 | C15 | 0.4° | 0.1° |
| C3 | C2 | C13 | H13 | 179.6° | 180.0° |
| C2 | C3 | C19 | C17 | 1.2° | 0.1° |
| C2 | C3 | C19 | C22 | 178.9° | 180.0° |
| C13 | C2 | C3 | N4 | 179.9° | 180.0° |
| C13 | C2 | C3 | C19 | 0.8° | 0.0° |
| C2 | C13 | C15 | H13 | 180.0° | 179.9° |
| C2 | C13 | C15 | C17 | 0.4° | 0.1° |
| C2 | C13 | C15 | C35 | 178.8° | 179.9° |
| C3 | N4 | C5 | C6 | 0.2° | 0.1° |
| C3 | N4 | C5 | H5 | 179.8° | 179.9° |
| N4 | C3 | C19 | C17 | 179.5° | 179.9° |
| N4 | C3 | C19 | C22 | 1.9° | 0.0° |
| C19 | C3 | N4 | C5 | 178.9° | 180.0° |
| C3 | C19 | C17 | C15 | 1.2° | 0.1° |
| C3 | C19 | C17 | C22 | 177.6° | 179.9° |
| C3 | C19 | C17 | H17 | 178.8° | 179.9° |
| C3 | C19 | C22 | C24 | 126.2° | 129.9° |
| C3 | C19 | C22 | C28 | 52.3° | 50.3° |
| N4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| C13 | C15 | C17 | C35 | 178.5° | 180.0° |
| C13 | C15 | C17 | C19 | 0.7° | 0.0° |
| C13 | C15 | C17 | H17 | 179.3° | 180.0° |
| C13 | C15 | C35 | C37 | 116.5° | 90.0° |
| C13 | C15 | C35 | H35 | 3.5° | 150.0° |
| C13 | C15 | C35 | H35A | 123.5° | 30.0° |
| H13 | C13 | C15 | C17 | 179.6° | 180.0° |
| H13 | C13 | C15 | C35 | 1.2° | 0.0° |
| C15 | C17 | C19 | H17 | 180.0° | 179.9° |
| C15 | C17 | C19 | C22 | 178.7° | 180.0° |
| C17 | C15 | C35 | C37 | 65.0° | 90.0° |
| C17 | C15 | C35 | H35 | 175.0° | 30.0° |
| C17 | C15 | C35 | H35A | 55.0° | 150.0° |
| C35 | C15 | C17 | C19 | 179.2° | 180.0° |
| C35 | C15 | C17 | H17 | 0.8° | 0.1° |
| C15 | C35 | C37 | H35 | 120.0° | 120.0° |
| C15 | C35 | C37 | H35A | 120.0° | 120.0° |
| C15 | C35 | H35 | H35A | 119.1° | 120.1° |
| C15 | C35 | C37 | C39 | 80.1° | 90.0° |
| C15 | C35 | C37 | C43 | 100.8° | 90.3° |
| C17 | C19 | C22 | C24 | 51.4° | 50.0° |
| C17 | C19 | C22 | C28 | 130.1° | 129.8° |
| H17 | C17 | C19 | C22 | 1.3° | 0.1° |
| C19 | C22 | C24 | C28 | 178.6° | 179.8° |
| C19 | C22 | C24 | C25 | 179.7° | 179.9° |
| C19 | C22 | C24 | H24 | 0.3° | 0.0° |
| C19 | C22 | C28 | C27 | 179.2° | 179.8° |
| C19 | C22 | C28 | H28 | 0.8° | 0.0° |
| C22 | C24 | C25 | H24 | 180.0° | 179.9° |
| C22 | C24 | C25 | C26 | 1.0° | 0.1° |
| C22 | C24 | C25 | N50 | 179.2° | 180.0° |
| C24 | C22 | C28 | C27 | 0.6° | 0.4° |
| C24 | C22 | C28 | H28 | 179.4° | 179.8° |
| C28 | C22 | C24 | C25 | 1.1° | 0.1° |
| C28 | C22 | C24 | H24 | 178.9° | 179.8° |
| C22 | C28 | C27 | C26 | 0.1° | 0.4° |
| C22 | C28 | C27 | H28 | 180.0° | 179.8° |
| C22 | C28 | C27 | H27 | 179.9° | 179.8° |
| C24 | C25 | C26 | N50 | 179.9° | 179.9° |
| C24 | C25 | C26 | C27 | 0.4° | 0.1° |
| C24 | C25 | C26 | H26 | 179.7° | 179.9° |
| C24 | C25 | N50 | O52 | 1.0° | 0.0° |
| C24 | C25 | N50 | O54 | 179.0° | 179.9° |
| H24 | C24 | C25 | C26 | 179.0° | 180.0° |
| H24 | C24 | C25 | N50 | 0.8° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.2° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C25 | N50 | O52 | 179.1° | 179.9° |
| C26 | C25 | N50 | O54 | 0.9° | 0.0° |
| N50 | C25 | C26 | C27 | 179.8° | 180.0° |
| N50 | C25 | C26 | H26 | 0.2° | 0.0° |
| C25 | N50 | O52 | O54 | 180.0° | 179.9° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | H28 | 179.9° | 179.7° |
| H26 | C26 | C27 | C28 | 179.9° | 179.8° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| C37 | C35 | H35 | H35A | 119.0° | 119.9° |
| C35 | C37 | C39 | C43 | 179.1° | 179.8° |
| C35 | C37 | C39 | C40 | 179.3° | 180.0° |
| C35 | C37 | C39 | H39 | 0.8° | 0.0° |
| C35 | C37 | C43 | C42 | 179.4° | 179.8° |
| C35 | C37 | C43 | H43 | 0.6° | 0.0° |
| H35 | C35 | C37 | C39 | 39.9° | 30.0° |
| H35 | C35 | C37 | C43 | 139.2° | 149.7° |
| H35A | C35 | C37 | C39 | 159.9° | 150.0° |
| H35A | C35 | C37 | C43 | 19.2° | 29.8° |
| C37 | C39 | C40 | H39 | 180.0° | 179.9° |
| C37 | C39 | C40 | N41 | 0.5° | 0.0° |
| C37 | C39 | C40 | H40 | 179.5° | 180.0° |
| C39 | C37 | C43 | C42 | 1.5° | 0.5° |
| C39 | C37 | C43 | H43 | 178.5° | 179.7° |
| C43 | C37 | C39 | C40 | 1.6° | 0.3° |
| C43 | C37 | C39 | H39 | 178.4° | 179.8° |
| C37 | C43 | C42 | N41 | 0.3° | 0.5° |
| C37 | C43 | C42 | H43 | 180.0° | 179.8° |
| C37 | C43 | C42 | H42 | 179.7° | 179.7° |
| C39 | C40 | N41 | H40 | 180.0° | 180.0° |
| C39 | C40 | N41 | C42 | 0.7° | 0.0° |
| H39 | C39 | C40 | N41 | 179.5° | 180.0° |
| H39 | C39 | C40 | H40 | 0.5° | 0.1° |
| C40 | N41 | C42 | C43 | 0.9° | 0.2° |
| C40 | N41 | C42 | H42 | 179.2° | 179.9° |
| H40 | C40 | N41 | C42 | 179.3° | 180.0° |
| N41 | C42 | C43 | H42 | 180.0° | 179.8° |
| N41 | C42 | C43 | H43 | 179.7° | 179.7° |
| H42 | C42 | C43 | H43 | 0.3° | 0.1° |
