5EA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I1 | C23 | sing | 2.09Å | 2.09Å | |
| C23 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C16 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C19 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C15 | F20 | sing | 1.35Å | 1.34Å | |
| C15 | C10 | sing | 1.39Å | 1.49Å | Aromatic |
| C10 | N5 | sing | 1.40Å | 1.36Å | |
| N5 | C2 | sing | 1.40Å | 1.36Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C2 | C6 | doub | 1.39Å | 1.49Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.49Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.34Å | |
| C6 | C11 | sing | 1.38Å | 1.48Å | Aromatic |
| C11 | F17 | sing | 1.35Å | 1.34Å | |
| C11 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C4 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C1 | C3 | sing | 1.48Å | 1.50Å | Aromatic |
| C3 | O7 | sing | 1.35Å | 1.45Å | Aromatic |
| C3 | N8 | doub | 1.31Å | 1.34Å | Aromatic |
| O7 | C13 | sing | 1.35Å | 1.45Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | N18 | sing | 1.38Å | 1.33Å | |
| N14 | N8 | sing | 1.29Å | 1.31Å | Aromatic |
| N18 | C22 | sing | 1.46Å | 1.45Å | |
| N18 | H18 | sing | 0.97Å | 1.02Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C24 | N26 | sing | 1.47Å | 1.46Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| N26 | C27 | sing | 1.47Å | 1.46Å | |
| N26 | C28 | sing | 1.47Å | 1.46Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C29 | O31 | sing | 1.43Å | 1.43Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| O31 | C30 | sing | 1.43Å | 1.43Å | |
| C30 | C28 | sing | 1.53Å | 1.53Å | |
| C30 | H301 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I1 | C23 | C21 | 119.8° | 119.9° |
| I1 | C23 | C19 | 119.3° | 119.9° |
| C21 | C23 | C19 | 120.9° | 120.2° |
| C23 | C21 | C16 | 121.3° | 120.1° |
| C23 | C21 | H21 | 119.3° | 119.9° |
| C23 | C19 | C15 | 119.7° | 120.0° |
| C23 | C19 | H19 | 120.2° | 120.0° |
| C16 | C21 | H21 | 119.3° | 120.0° |
| C21 | C16 | C10 | 120.2° | 120.0° |
| C21 | C16 | H16 | 119.8° | 120.0° |
| C10 | C16 | H16 | 119.9° | 120.0° |
| C16 | C10 | C15 | 118.0° | 119.8° |
| C16 | C10 | N5 | 123.9° | 120.1° |
| C15 | C19 | H19 | 120.0° | 120.0° |
| C19 | C15 | F20 | 120.3° | 120.0° |
| C19 | C15 | C10 | 119.9° | 119.9° |
| F20 | C15 | C10 | 119.8° | 120.1° |
| C15 | C10 | N5 | 118.1° | 120.1° |
| C10 | N5 | C2 | 127.5° | 120.0° |
| C10 | N5 | HN5 | 105.9° | 120.0° |
| C2 | N5 | HN5 | 105.9° | 120.0° |
| N5 | C2 | C6 | 122.6° | 120.2° |
| N5 | C2 | C1 | 120.6° | 120.1° |
| C6 | C2 | C1 | 116.7° | 119.7° |
| C2 | C6 | F1 | 121.6° | 120.0° |
| C2 | C6 | C11 | 119.0° | 120.1° |
| C2 | C1 | C4 | 119.8° | 119.7° |
| C2 | C1 | C3 | 122.9° | 120.1° |
| F1 | C6 | C11 | 119.4° | 119.9° |
| C6 | C11 | F17 | 120.3° | 119.9° |
| C6 | C11 | C9 | 120.0° | 120.2° |
| F17 | C11 | C9 | 119.8° | 119.8° |
| C11 | C9 | C4 | 121.5° | 120.3° |
| C11 | C9 | H9 | 119.1° | 119.8° |
| C4 | C9 | H9 | 119.4° | 119.9° |
| C9 | C4 | C1 | 123.0° | 120.0° |
| C9 | C4 | H4 | 118.5° | 120.0° |
| C1 | C4 | H4 | 118.6° | 120.0° |
| C4 | C1 | C3 | 117.3° | 120.2° |
| C1 | C3 | O7 | 122.4° | 126.3° |
| C1 | C3 | N8 | 126.1° | 126.4° |
| O7 | C3 | N8 | 111.6° | 107.3° |
| C3 | O7 | C13 | 97.9° | 106.3° |
| C3 | N8 | N14 | 109.4° | 109.5° |
| O7 | C13 | N14 | 111.9° | 107.4° |
| O7 | C13 | N18 | 122.7° | 126.3° |
| N14 | C13 | N18 | 125.4° | 126.3° |
| C13 | N14 | N8 | 109.2° | 109.5° |
| C13 | N18 | C22 | 122.1° | 119.9° |
| C13 | N18 | H18 | 107.7° | 120.0° |
| C22 | N18 | H18 | 107.7° | 120.0° |
| N18 | C22 | C24 | 113.2° | 109.5° |
| N18 | C22 | H221 | 110.8° | 109.5° |
| N18 | C22 | H222 | 110.8° | 109.5° |
| C24 | C22 | H221 | 110.8° | 109.5° |
| C24 | C22 | H222 | 110.8° | 109.5° |
| C22 | C24 | N26 | 106.9° | 109.5° |
| C22 | C24 | H241 | 113.2° | 109.5° |
| C22 | C24 | H242 | 113.2° | 109.5° |
| H221 | C22 | H222 | 99.5° | 109.5° |
| N26 | C24 | H241 | 113.2° | 109.5° |
| N26 | C24 | H242 | 113.1° | 109.5° |
| C24 | N26 | C27 | 117.1° | 106.7° |
| C24 | N26 | C28 | 116.4° | 106.7° |
| H241 | C24 | H242 | 97.3° | 109.5° |
| C27 | N26 | C28 | 126.5° | 106.7° |
| N26 | C27 | C29 | 115.2° | 109.5° |
| N26 | C27 | H271 | 110.1° | 109.5° |
| N26 | C27 | H272 | 110.1° | 109.5° |
| N26 | C28 | C30 | 115.1° | 109.5° |
| N26 | C28 | H281 | 110.2° | 109.5° |
| N26 | C28 | H282 | 110.1° | 109.4° |
| C29 | C27 | H271 | 110.1° | 109.4° |
| C29 | C27 | H272 | 110.1° | 109.4° |
| C27 | C29 | O31 | 119.8° | 109.8° |
| C27 | C29 | H291 | 108.5° | 109.5° |
| C27 | C29 | H292 | 108.5° | 109.4° |
| H271 | C27 | H272 | 100.1° | 109.5° |
| O31 | C29 | H291 | 108.5° | 109.4° |
| O31 | C29 | H292 | 108.5° | 109.4° |
| C29 | O31 | C30 | 123.6° | 107.2° |
| H291 | C29 | H292 | 101.5° | 109.3° |
| O31 | C30 | C28 | 119.9° | 109.8° |
| O31 | C30 | H301 | 108.5° | 109.4° |
| O31 | C30 | H302 | 108.5° | 109.4° |
| C28 | C30 | H301 | 108.5° | 109.4° |
| C28 | C30 | H302 | 108.5° | 109.5° |
| C30 | C28 | H281 | 110.2° | 109.4° |
| C30 | C28 | H282 | 110.2° | 109.5° |
| H301 | C30 | H302 | 101.5° | 109.3° |
| H281 | C28 | H282 | 100.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I1 | C23 | C21 | C19 | 179.9° | 179.9° |
| I1 | C23 | C21 | C16 | 179.6° | 180.0° |
| I1 | C23 | C21 | H21 | 0.4° | 0.1° |
| I1 | C23 | C19 | C15 | 179.9° | 179.7° |
| I1 | C23 | C19 | H19 | 0.1° | 0.1° |
| C23 | C21 | C16 | H21 | 180.0° | 179.9° |
| C23 | C21 | C16 | C10 | 0.6° | 0.1° |
| C23 | C21 | C16 | H16 | 179.4° | 179.9° |
| C21 | C23 | C19 | C15 | 0.0° | 0.2° |
| C21 | C23 | C19 | H19 | 180.0° | 180.0° |
| C19 | C23 | C21 | C16 | 0.3° | 0.1° |
| C19 | C23 | C21 | H21 | 179.7° | 180.0° |
| C23 | C19 | C15 | H19 | 180.0° | 179.8° |
| C23 | C19 | C15 | F20 | 179.9° | 180.0° |
| C23 | C19 | C15 | C10 | 0.1° | 0.5° |
| C21 | C16 | C10 | H16 | 180.0° | 180.0° |
| C21 | C16 | C10 | C15 | 0.7° | 0.2° |
| C21 | C16 | C10 | N5 | 179.8° | 180.0° |
| H21 | C21 | C16 | C10 | 179.3° | 180.0° |
| H21 | C21 | C16 | H16 | 0.6° | 0.0° |
| C16 | C10 | C15 | C19 | 0.4° | 0.5° |
| C16 | C10 | C15 | F20 | 179.8° | 180.0° |
| C16 | C10 | C15 | N5 | 179.6° | 179.8° |
| C16 | C10 | N5 | C2 | 9.8° | 0.1° |
| C16 | C10 | N5 | HN5 | 115.5° | 180.0° |
| H16 | C16 | C10 | C15 | 179.4° | 179.7° |
| H16 | C16 | C10 | N5 | 0.2° | 0.0° |
| C19 | C15 | F20 | C10 | 179.8° | 179.5° |
| C19 | C15 | C10 | N5 | 180.0° | 179.7° |
| H19 | C19 | C15 | F20 | 0.1° | 0.2° |
| H19 | C19 | C15 | C10 | 179.9° | 179.7° |
| F20 | C15 | C10 | N5 | 0.2° | 0.2° |
| C15 | C10 | N5 | C2 | 170.6° | 179.7° |
| C15 | C10 | N5 | HN5 | 64.1° | 0.2° |
| C10 | N5 | C2 | HN5 | 125.2° | 179.9° |
| C10 | N5 | C2 | C6 | 42.8° | 59.7° |
| C10 | N5 | C2 | C1 | 138.5° | 120.1° |
| N5 | C2 | C6 | C1 | 178.7° | 179.7° |
| N5 | C2 | C6 | F1 | 1.1° | 0.3° |
| N5 | C2 | C6 | C11 | 179.5° | 179.7° |
| N5 | C2 | C1 | C4 | 179.4° | 180.0° |
| N5 | C2 | C1 | C3 | 0.5° | 0.0° |
| HN5 | N5 | C2 | C6 | 168.1° | 120.2° |
| HN5 | N5 | C2 | C1 | 13.3° | 60.0° |
| C2 | C6 | F1 | C11 | 179.4° | 179.4° |
| C2 | C6 | C11 | F17 | 179.6° | 179.8° |
| C2 | C6 | C11 | C9 | 0.5° | 0.6° |
| C6 | C2 | C1 | C4 | 0.7° | 0.2° |
| C6 | C2 | C1 | C3 | 179.2° | 179.8° |
| C1 | C2 | C6 | F1 | 179.7° | 180.0° |
| C1 | C2 | C6 | C11 | 0.8° | 0.6° |
| C2 | C1 | C4 | C9 | 0.2° | 0.0° |
| C2 | C1 | C4 | C3 | 179.9° | 180.0° |
| C2 | C1 | C4 | H4 | 179.8° | 180.0° |
| C2 | C1 | C3 | O7 | 173.1° | 180.0° |
| C2 | C1 | C3 | N8 | 7.8° | 0.4° |
| F1 | C6 | C11 | F17 | 0.1° | 0.4° |
| F1 | C6 | C11 | C9 | 180.0° | 180.0° |
| C6 | C11 | F17 | C9 | 179.9° | 179.6° |
| C6 | C11 | C9 | C4 | 0.0° | 0.3° |
| C6 | C11 | C9 | H9 | 180.0° | 179.7° |
| F17 | C11 | C9 | C4 | 179.9° | 179.9° |
| F17 | C11 | C9 | H9 | 0.1° | 0.1° |
| C11 | C9 | C4 | H9 | 180.0° | 180.0° |
| C11 | C9 | C4 | C1 | 0.2° | 0.0° |
| C11 | C9 | C4 | H4 | 179.8° | 180.0° |
| C9 | C4 | C1 | H4 | 180.0° | 179.9° |
| C9 | C4 | C1 | C3 | 179.7° | 179.9° |
| H9 | C9 | C4 | C1 | 179.8° | 180.0° |
| H9 | C9 | C4 | H4 | 0.2° | 0.0° |
| C4 | C1 | C3 | O7 | 7.0° | 0.0° |
| C4 | C1 | C3 | N8 | 172.1° | 179.6° |
| H4 | C4 | C1 | C3 | 0.3° | 0.0° |
| C1 | C3 | O7 | N8 | 179.2° | 179.7° |
| C1 | C3 | O7 | C13 | 179.5° | 180.0° |
| C1 | C3 | N8 | N14 | 179.5° | 179.8° |
| C3 | O7 | C13 | N14 | 0.2° | 0.0° |
| C3 | O7 | C13 | N18 | 179.9° | 180.0° |
| O7 | C3 | N8 | N14 | 0.4° | 0.5° |
| N8 | C3 | O7 | C13 | 0.4° | 0.3° |
| C3 | N8 | N14 | C13 | 0.3° | 0.5° |
| O7 | C13 | N14 | N18 | 179.7° | 180.0° |
| O7 | C13 | N14 | N8 | 0.0° | 0.3° |
| O7 | C13 | N18 | C22 | 38.8° | 180.0° |
| O7 | C13 | N18 | H18 | 164.1° | 0.1° |
| N14 | C13 | N18 | C22 | 141.5° | 0.0° |
| N14 | C13 | N18 | H18 | 16.2° | 180.0° |
| N18 | C13 | N14 | N8 | 179.7° | 179.7° |
| C13 | N18 | C22 | H18 | 125.3° | 179.9° |
| C13 | N18 | C22 | C24 | 90.7° | 180.0° |
| C13 | N18 | C22 | H221 | 34.6° | 60.1° |
| C13 | N18 | C22 | H222 | 144.0° | 60.0° |
| N18 | C22 | C24 | H221 | 125.3° | 120.0° |
| N18 | C22 | C24 | H222 | 125.3° | 120.0° |
| N18 | C22 | H221 | H222 | 116.7° | 120.0° |
| N18 | C22 | C24 | N26 | 162.8° | 180.0° |
| N18 | C22 | C24 | H241 | 71.9° | 60.0° |
| N18 | C22 | C24 | H242 | 37.5° | 60.0° |
| H18 | N18 | C22 | C24 | 144.0° | 0.0° |
| H18 | N18 | C22 | H221 | 90.7° | 120.0° |
| H18 | N18 | C22 | H222 | 18.7° | 120.0° |
| C24 | C22 | H221 | H222 | 116.7° | 120.0° |
| C22 | C24 | N26 | H241 | 125.3° | 120.0° |
| C22 | C24 | N26 | H242 | 125.3° | 120.0° |
| C22 | C24 | H241 | H242 | 119.1° | 120.0° |
| C22 | C24 | N26 | C27 | 75.6° | 66.3° |
| C22 | C24 | N26 | C28 | 104.7° | 180.0° |
| H221 | C22 | C24 | N26 | 37.5° | 60.0° |
| H221 | C22 | C24 | H241 | 162.8° | 179.9° |
| H221 | C22 | C24 | H242 | 87.7° | 59.9° |
| H222 | C22 | C24 | N26 | 71.9° | 60.0° |
| H222 | C22 | C24 | H241 | 53.3° | 60.0° |
| H222 | C22 | C24 | H242 | 162.8° | 180.0° |
| N26 | C24 | H241 | H242 | 119.1° | 120.0° |
| C24 | N26 | C27 | C28 | 179.7° | 113.7° |
| C24 | N26 | C27 | C29 | 179.9° | 173.0° |
| C24 | N26 | C27 | H271 | 54.6° | 67.0° |
| C24 | N26 | C27 | H272 | 54.9° | 53.0° |
| C24 | N26 | C28 | C30 | 179.8° | 173.0° |
| C24 | N26 | C28 | H281 | 54.9° | 53.1° |
| C24 | N26 | C28 | H282 | 54.5° | 67.0° |
| H241 | C24 | N26 | C27 | 49.7° | 173.7° |
| H241 | C24 | N26 | C28 | 130.1° | 60.0° |
| H242 | C24 | N26 | C27 | 159.1° | 53.7° |
| H242 | C24 | N26 | C28 | 20.6° | 60.0° |
| N26 | C27 | C29 | H271 | 125.2° | 120.0° |
| N26 | C27 | C29 | H272 | 125.2° | 120.0° |
| N26 | C27 | H271 | H272 | 115.9° | 120.0° |
| N26 | C27 | C29 | O31 | 0.0° | 62.9° |
| N26 | C27 | C29 | H291 | 125.2° | 177.0° |
| N26 | C27 | C29 | H292 | 125.3° | 57.2° |
| C27 | N26 | C28 | C30 | 0.5° | 59.3° |
| C27 | N26 | C28 | H281 | 124.8° | 60.7° |
| C27 | N26 | C28 | H282 | 125.8° | 179.3° |
| C28 | N26 | C27 | C29 | 0.4° | 59.3° |
| C28 | N26 | C27 | H271 | 125.7° | 179.3° |
| C28 | N26 | C27 | H272 | 124.9° | 60.7° |
| N26 | C28 | C30 | O31 | 0.2° | 62.9° |
| N26 | C28 | C30 | H281 | 125.3° | 120.0° |
| N26 | C28 | C30 | H282 | 125.2° | 120.0° |
| N26 | C28 | C30 | H301 | 125.1° | 177.0° |
| N26 | C28 | C30 | H302 | 125.5° | 57.2° |
| N26 | C28 | H281 | H282 | 116.0° | 120.0° |
| C29 | C27 | H271 | H272 | 116.0° | 119.9° |
| C27 | C29 | O31 | H291 | 125.3° | 120.2° |
| C27 | C29 | O31 | H292 | 125.3° | 120.1° |
| C27 | C29 | H291 | H292 | 114.2° | 119.9° |
| C27 | C29 | O31 | C30 | 0.2° | 63.1° |
| H271 | C27 | C29 | O31 | 125.3° | 177.1° |
| H271 | C27 | C29 | H291 | 0.0° | 57.0° |
| H271 | C27 | C29 | H292 | 109.5° | 62.9° |
| H272 | C27 | C29 | O31 | 125.2° | 57.2° |
| H272 | C27 | C29 | H291 | 109.5° | 62.9° |
| H272 | C27 | C29 | H292 | 0.0° | 177.2° |
| O31 | C29 | H291 | H292 | 114.2° | 119.8° |
| C29 | O31 | C30 | C28 | 0.1° | 63.1° |
| C29 | O31 | C30 | H301 | 125.4° | 176.8° |
| C29 | O31 | C30 | H302 | 125.1° | 57.0° |
| H291 | C29 | O31 | C30 | 125.5° | 176.7° |
| H292 | C29 | O31 | C30 | 125.0° | 57.0° |
| O31 | C30 | C28 | H301 | 125.3° | 120.1° |
| O31 | C30 | C28 | H302 | 125.3° | 120.1° |
| O31 | C30 | H301 | H302 | 114.1° | 119.8° |
| O31 | C30 | C28 | H281 | 125.1° | 57.1° |
| O31 | C30 | C28 | H282 | 125.4° | 177.1° |
| C28 | C30 | H301 | H302 | 114.1° | 119.9° |
| C30 | C28 | H281 | H282 | 116.0° | 120.0° |
| H301 | C30 | C28 | H281 | 109.6° | 63.0° |
| H301 | C30 | C28 | H282 | 0.2° | 57.1° |
| H302 | C30 | C28 | H281 | 0.2° | 177.2° |
| H302 | C30 | C28 | H282 | 109.3° | 62.7° |
