6EA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C11 | sing | 1.48Å | 1.50Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | N16 | doub | 1.32Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.42Å | 1.44Å | Aromatic |
| C14 | C19 | doub | 1.41Å | 1.43Å | Aromatic |
| C15 | N16 | sing | 1.33Å | 1.39Å | Aromatic |
| C15 | C22 | doub | 1.41Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | O25 | sing | 1.36Å | 1.41Å | |
| C20 | N21 | doub | 1.32Å | 1.36Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | C22 | sing | 1.31Å | 1.37Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O25 | C26 | sing | 1.43Å | 1.40Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | N30 | sing | 1.47Å | 1.45Å | |
| C27 | C31 | sing | 1.53Å | 1.55Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| N30 | H301 | sing | 1.01Å | 1.00Å | |
| N30 | H302 | sing | 1.01Å | 1.00Å | |
| C31 | C33 | sing | 1.51Å | 1.52Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C33 | C36 | doub | 1.34Å | 1.38Å | Aromatic |
| C33 | C39 | sing | 1.46Å | 1.44Å | Aromatic |
| C36 | N37 | sing | 1.37Å | 1.37Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| N37 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| N37 | H37 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | doub | 1.41Å | 1.42Å | Aromatic |
| C38 | C43 | sing | 1.39Å | 1.40Å | Aromatic |
| C39 | C46 | sing | 1.40Å | 1.46Å | Aromatic |
| C43 | C44 | doub | 1.38Å | 1.42Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | C45 | sing | 1.39Å | 1.43Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C45 | C46 | doub | 1.37Å | 1.42Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.6° | 122.0° |
| N1 | C2 | C3 | 122.9° | 120.9° |
| N1 | C2 | H2 | 118.5° | 119.6° |
| N1 | C6 | C5 | 122.9° | 120.9° |
| N1 | C6 | H6 | 118.6° | 119.5° |
| C3 | C2 | H2 | 118.6° | 119.5° |
| C2 | C3 | C4 | 119.7° | 119.0° |
| C2 | C3 | H3 | 120.2° | 120.4° |
| C4 | C3 | H3 | 120.1° | 120.6° |
| C3 | C4 | C5 | 117.5° | 118.2° |
| C3 | C4 | C11 | 118.8° | 120.9° |
| C5 | C4 | C11 | 123.7° | 120.9° |
| C4 | C5 | C6 | 119.5° | 119.0° |
| C4 | C5 | H5 | 120.3° | 120.5° |
| C4 | C11 | C12 | 124.7° | 119.2° |
| C4 | C11 | N16 | 116.7° | 119.2° |
| C6 | C5 | H5 | 120.3° | 120.5° |
| C5 | C6 | H6 | 118.5° | 119.5° |
| C12 | C11 | N16 | 118.6° | 121.6° |
| C11 | C12 | C13 | 119.6° | 119.8° |
| C11 | C12 | H12 | 120.2° | 120.1° |
| C11 | N16 | C15 | 124.2° | 121.2° |
| C13 | C12 | H12 | 120.2° | 120.1° |
| C12 | C13 | C14 | 121.1° | 118.1° |
| C12 | C13 | H13 | 119.5° | 121.0° |
| C14 | C13 | H13 | 119.5° | 120.9° |
| C13 | C14 | C15 | 118.8° | 119.4° |
| C13 | C14 | C19 | 120.9° | 122.2° |
| C15 | C14 | C19 | 120.3° | 118.4° |
| C14 | C15 | N16 | 117.8° | 119.9° |
| C14 | C15 | C22 | 119.0° | 118.4° |
| C14 | C19 | C20 | 116.1° | 118.5° |
| C14 | C19 | O25 | 117.5° | 120.7° |
| N16 | C15 | C22 | 123.2° | 121.7° |
| C15 | C22 | N21 | 120.5° | 120.2° |
| C15 | C22 | H22 | 119.7° | 119.9° |
| C20 | C19 | O25 | 126.4° | 120.7° |
| C19 | C20 | N21 | 123.8° | 121.5° |
| C19 | C20 | H20 | 118.1° | 119.3° |
| C19 | O25 | C26 | 119.5° | 106.8° |
| N21 | C20 | H20 | 118.1° | 119.2° |
| C20 | N21 | C22 | 120.3° | 122.9° |
| N21 | C22 | H22 | 119.8° | 119.9° |
| O25 | C26 | C27 | 104.3° | 109.5° |
| O25 | C26 | H261 | 112.3° | 109.4° |
| O25 | C26 | H262 | 111.2° | 109.5° |
| C27 | C26 | H261 | 112.3° | 109.5° |
| C27 | C26 | H262 | 111.2° | 109.5° |
| C26 | C27 | N30 | 107.8° | 109.5° |
| C26 | C27 | C31 | 114.9° | 109.4° |
| C26 | C27 | H27 | 106.9° | 109.5° |
| H261 | C26 | H262 | 105.6° | 109.4° |
| N30 | C27 | C31 | 109.2° | 109.5° |
| N30 | C27 | H27 | 112.8° | 109.5° |
| C27 | N30 | H301 | 109.5° | 106.7° |
| C27 | N30 | H302 | 109.5° | 106.7° |
| C31 | C27 | H27 | 105.4° | 109.4° |
| C27 | C31 | C33 | 117.5° | 109.4° |
| C27 | C31 | H311 | 105.0° | 109.4° |
| C27 | C31 | H312 | 106.9° | 109.5° |
| H301 | N30 | H302 | 109.5° | 106.7° |
| C33 | C31 | H311 | 105.0° | 109.5° |
| C33 | C31 | H312 | 106.9° | 109.5° |
| C31 | C33 | C36 | 124.0° | 126.5° |
| C31 | C33 | C39 | 128.9° | 126.5° |
| H311 | C31 | H312 | 116.0° | 109.5° |
| C36 | C33 | C39 | 107.1° | 107.0° |
| C33 | C36 | N37 | 109.8° | 109.9° |
| C33 | C36 | H36 | 125.1° | 125.0° |
| C33 | C39 | C38 | 106.0° | 106.0° |
| C33 | C39 | C46 | 136.0° | 134.0° |
| N37 | C36 | H36 | 125.1° | 125.0° |
| C36 | N37 | C38 | 108.8° | 109.9° |
| C36 | N37 | H37 | 125.6° | 125.1° |
| C38 | N37 | H37 | 125.6° | 125.0° |
| N37 | C38 | C39 | 108.4° | 107.1° |
| N37 | C38 | C43 | 128.7° | 133.5° |
| C39 | C38 | C43 | 123.0° | 119.4° |
| C38 | C39 | C46 | 118.0° | 119.9° |
| C38 | C43 | C44 | 119.0° | 119.7° |
| C38 | C43 | H43 | 120.5° | 120.1° |
| C39 | C46 | C45 | 119.1° | 119.8° |
| C39 | C46 | H46 | 120.4° | 120.1° |
| C44 | C43 | H43 | 120.5° | 120.2° |
| C43 | C44 | C45 | 120.5° | 120.7° |
| C43 | C44 | H44 | 119.8° | 119.6° |
| C45 | C44 | H44 | 119.7° | 119.6° |
| C44 | C45 | C46 | 120.3° | 120.5° |
| C44 | C45 | H45 | 119.9° | 119.8° |
| C46 | C45 | H45 | 119.9° | 119.7° |
| C45 | C46 | H46 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.3° | 0.0° |
| N1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.2° |
| C2 | N1 | C6 | H6 | 179.8° | 180.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.1° |
| C6 | N1 | C2 | H2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.5° |
| N1 | C6 | C5 | H6 | 180.0° | 179.8° |
| N1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | C11 | 179.3° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | C11 | 179.4° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C11 | C12 | 178.9° | 140.0° |
| C3 | C4 | C11 | N16 | 0.7° | 40.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.8° |
| H3 | C3 | C4 | C11 | 0.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| C5 | C4 | C11 | C12 | 0.6° | 39.7° |
| C5 | C4 | C11 | N16 | 179.8° | 140.3° |
| C11 | C4 | C5 | C6 | 179.5° | 179.7° |
| C11 | C4 | C5 | H5 | 0.5° | 0.2° |
| C4 | C11 | C12 | N16 | 179.6° | 180.0° |
| C4 | C11 | C12 | C13 | 179.1° | 180.0° |
| C4 | C11 | C12 | H12 | 0.9° | 0.0° |
| C4 | C11 | N16 | C15 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C11 | N16 | C15 | 0.1° | 0.0° |
| N16 | C11 | C12 | C13 | 0.5° | 0.0° |
| N16 | C11 | C12 | H12 | 179.5° | 180.0° |
| C11 | N16 | C15 | C14 | 0.4° | 0.2° |
| C11 | N16 | C15 | C22 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.2° | 0.6° |
| C12 | C13 | C14 | C19 | 179.4° | 179.7° |
| H12 | C12 | C13 | C14 | 179.7° | 179.7° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| C13 | C14 | C15 | C19 | 179.7° | 179.1° |
| C13 | C14 | C15 | N16 | 0.5° | 0.6° |
| C13 | C14 | C15 | C22 | 179.8° | 179.7° |
| C13 | C14 | C19 | C20 | 179.8° | 179.7° |
| C13 | C14 | C19 | O25 | 0.7° | 0.6° |
| H13 | C13 | C14 | C15 | 179.8° | 179.8° |
| H13 | C13 | C14 | C19 | 0.6° | 0.7° |
| C14 | C15 | N16 | C22 | 179.6° | 179.8° |
| C15 | C14 | C19 | C20 | 0.5° | 0.6° |
| C15 | C14 | C19 | O25 | 178.9° | 179.7° |
| C14 | C15 | C22 | N21 | 0.0° | 0.2° |
| C14 | C15 | C22 | H22 | 180.0° | 179.7° |
| C19 | C14 | C15 | N16 | 179.1° | 179.7° |
| C19 | C14 | C15 | C22 | 0.5° | 0.5° |
| C14 | C19 | C20 | O25 | 179.4° | 179.7° |
| C14 | C19 | C20 | N21 | 0.1° | 0.3° |
| C14 | C19 | C20 | H20 | 179.9° | 179.7° |
| C14 | C19 | O25 | C26 | 178.7° | 179.7° |
| N16 | C15 | C22 | N21 | 179.6° | 180.0° |
| N16 | C15 | C22 | H22 | 0.4° | 0.0° |
| C15 | C22 | N21 | C20 | 0.4° | 0.1° |
| C15 | C22 | N21 | H22 | 180.0° | 180.0° |
| C19 | C20 | N21 | H20 | 180.0° | 180.0° |
| C19 | C20 | N21 | C22 | 0.4° | 0.0° |
| C20 | C19 | O25 | C26 | 0.7° | 0.0° |
| O25 | C19 | C20 | N21 | 179.3° | 180.0° |
| O25 | C19 | C20 | H20 | 0.7° | 0.0° |
| C19 | O25 | C26 | C27 | 179.5° | 180.0° |
| C19 | O25 | C26 | H261 | 57.6° | 60.0° |
| C19 | O25 | C26 | H262 | 60.5° | 59.9° |
| C20 | N21 | C22 | H22 | 179.6° | 180.0° |
| H20 | C20 | N21 | C22 | 179.6° | 180.0° |
| O25 | C26 | C27 | H261 | 121.9° | 120.0° |
| O25 | C26 | C27 | H262 | 120.0° | 120.1° |
| O25 | C26 | H261 | H262 | 121.4° | 120.0° |
| O25 | C26 | C27 | N30 | 137.8° | 65.0° |
| O25 | C26 | C27 | C31 | 100.2° | 175.0° |
| O25 | C26 | C27 | H27 | 16.3° | 55.0° |
| C27 | C26 | H261 | H262 | 121.4° | 120.0° |
| C26 | C27 | N30 | C31 | 125.4° | 120.0° |
| C26 | C27 | N30 | H27 | 117.8° | 120.0° |
| C26 | C27 | C31 | H27 | 117.4° | 120.0° |
| C26 | C27 | N30 | H301 | 152.2° | 53.8° |
| C26 | C27 | N30 | H302 | 32.2° | 60.0° |
| C26 | C27 | C31 | C33 | 38.5° | 175.0° |
| C26 | C27 | C31 | H311 | 154.8° | 65.0° |
| C26 | C27 | C31 | H312 | 81.5° | 55.0° |
| H261 | C26 | C27 | N30 | 100.3° | 175.0° |
| H261 | C26 | C27 | C31 | 21.7° | 55.0° |
| H261 | C26 | C27 | H27 | 138.2° | 65.0° |
| H262 | C26 | C27 | N30 | 17.8° | 55.0° |
| H262 | C26 | C27 | C31 | 139.8° | 65.0° |
| H262 | C26 | C27 | H27 | 103.7° | 175.1° |
| N30 | C27 | C31 | H27 | 121.4° | 120.0° |
| C27 | N30 | H301 | H302 | 120.0° | 113.8° |
| N30 | C27 | C31 | C33 | 82.7° | 65.0° |
| N30 | C27 | C31 | H311 | 33.6° | 55.0° |
| N30 | C27 | C31 | H312 | 157.3° | 175.0° |
| C31 | C27 | N30 | H301 | 26.8° | 173.8° |
| C31 | C27 | N30 | H302 | 93.2° | 60.0° |
| C27 | C31 | C33 | H311 | 116.2° | 119.9° |
| C27 | C31 | C33 | H312 | 120.0° | 120.0° |
| C27 | C31 | H311 | H312 | 117.7° | 120.0° |
| C27 | C31 | C33 | C36 | 93.3° | 95.1° |
| C27 | C31 | C33 | C39 | 86.6° | 84.7° |
| H27 | C27 | N30 | H301 | 90.0° | 66.2° |
| H27 | C27 | N30 | H302 | 150.0° | 180.0° |
| H27 | C27 | C31 | C33 | 155.9° | 55.1° |
| H27 | C27 | C31 | H311 | 87.9° | 175.0° |
| H27 | C27 | C31 | H312 | 35.9° | 65.0° |
| C33 | C31 | H311 | H312 | 117.7° | 120.1° |
| C31 | C33 | C36 | C39 | 179.9° | 179.8° |
| C31 | C33 | C36 | N37 | 179.9° | 180.0° |
| C31 | C33 | C36 | H36 | 0.1° | 0.0° |
| C31 | C33 | C39 | C38 | 180.0° | 179.8° |
| C31 | C33 | C39 | C46 | 0.0° | 0.7° |
| H311 | C31 | C33 | C36 | 23.0° | 145.0° |
| H311 | C31 | C33 | C39 | 157.2° | 35.2° |
| H312 | C31 | C33 | C36 | 146.8° | 24.9° |
| H312 | C31 | C33 | C39 | 33.4° | 155.3° |
| C33 | C36 | N37 | H36 | 180.0° | 180.0° |
| C33 | C36 | N37 | C38 | 0.0° | 0.0° |
| C33 | C36 | N37 | H37 | 180.0° | 180.0° |
| C36 | C33 | C39 | C38 | 0.1° | 0.3° |
| C36 | C33 | C39 | C46 | 179.9° | 179.5° |
| C39 | C33 | C36 | N37 | 0.0° | 0.2° |
| C39 | C33 | C36 | H36 | 180.0° | 179.8° |
| C33 | C39 | C38 | N37 | 0.1° | 0.3° |
| C33 | C39 | C38 | C46 | 180.0° | 179.3° |
| C33 | C39 | C38 | C43 | 179.9° | 179.9° |
| C33 | C39 | C46 | C45 | 179.8° | 179.7° |
| C33 | C39 | C46 | H46 | 0.2° | 0.6° |
| C36 | N37 | C38 | H37 | 180.0° | 180.0° |
| C36 | N37 | C38 | C39 | 0.1° | 0.2° |
| C36 | N37 | C38 | C43 | 179.9° | 180.0° |
| H36 | C36 | N37 | C38 | 180.0° | 180.0° |
| H36 | C36 | N37 | H37 | 0.0° | 0.0° |
| N37 | C38 | C39 | C43 | 179.8° | 179.8° |
| N37 | C38 | C39 | C46 | 179.9° | 179.7° |
| N37 | C38 | C43 | C44 | 179.7° | 180.0° |
| N37 | C38 | C43 | H43 | 0.3° | 0.1° |
| H37 | N37 | C38 | C39 | 179.9° | 179.8° |
| H37 | N37 | C38 | C43 | 0.1° | 0.0° |
| C39 | C38 | C43 | C44 | 0.1° | 0.2° |
| C39 | C38 | C43 | H43 | 179.9° | 179.8° |
| C38 | C39 | C46 | C45 | 0.2° | 0.6° |
| C38 | C39 | C46 | H46 | 179.9° | 179.7° |
| C43 | C38 | C39 | C46 | 0.1° | 0.5° |
| C38 | C43 | C44 | H43 | 180.0° | 180.0° |
| C38 | C43 | C44 | C45 | 0.1° | 0.0° |
| C38 | C43 | C44 | H44 | 179.9° | 180.0° |
| C39 | C46 | C45 | C44 | 0.2° | 0.3° |
| C39 | C46 | C45 | H46 | 180.0° | 179.7° |
| C39 | C46 | C45 | H45 | 179.9° | 179.7° |
| C43 | C44 | C45 | H44 | 180.0° | 179.9° |
| C43 | C44 | C45 | C46 | 0.0° | 0.0° |
| C43 | C44 | C45 | H45 | 180.0° | 180.0° |
| H43 | C43 | C44 | C45 | 179.9° | 180.0° |
| H43 | C43 | C44 | H44 | 0.1° | 0.0° |
| C44 | C45 | C46 | H45 | 180.0° | 180.0° |
| C44 | C45 | C46 | H46 | 179.9° | 180.0° |
| H44 | C44 | C45 | C46 | 180.0° | 179.9° |
| H44 | C44 | C45 | H45 | 0.0° | 0.1° |
| H45 | C45 | C46 | H46 | 0.1° | 0.0° |
