6FE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.50Å | 1.39Å | |
| C3 | C39 | sing | 1.50Å | 1.38Å | |
| C4 | C5 | doub | 1.33Å | 1.39Å | |
| C5 | C6 | sing | 1.48Å | 1.39Å | |
| C6 | C7 | doub | 1.38Å | 1.52Å | |
| C6 | C38 | sing | 1.48Å | 1.38Å | |
| C7 | C8 | sing | 1.48Å | 1.53Å | |
| C7 | C30 | sing | 1.48Å | 1.52Å | |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.40Å | |
| C11 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C12 | sing | 1.43Å | 1.40Å | |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.40Å | 1.38Å | Aromatic |
| C30 | C37 | doub | 1.40Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.38Å | Aromatic |
| C33 | N6 | sing | 1.39Å | 1.44Å | |
| C33 | C36 | doub | 1.39Å | 1.38Å | Aromatic |
| N6 | C34 | sing | 1.47Å | 1.45Å | |
| N6 | C35 | sing | 1.46Å | 1.45Å | |
| C36 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C38 | C39 | doub | 1.33Å | 1.38Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 120.3° | 111.0° |
| C1 | N1 | C3 | 119.9° | 111.0° |
| N1 | C1 | H11C | 109.5° | 109.4° |
| N1 | C1 | H12C | 109.5° | 109.5° |
| N1 | C1 | H13C | 109.5° | 109.4° |
| C2 | N1 | C3 | 119.8° | 111.0° |
| N1 | C2 | H21C | 109.5° | 109.5° |
| N1 | C2 | H22C | 109.5° | 109.5° |
| N1 | C2 | H23C | 109.4° | 109.5° |
| N1 | C3 | C4 | 120.2° | 108.8° |
| N1 | C3 | C39 | 119.5° | 108.8° |
| N1 | C3 | H3 | 90.1° | 108.7° |
| C4 | C3 | C39 | 120.3° | 113.0° |
| C3 | C4 | C5 | 120.0° | 123.0° |
| C4 | C3 | H3 | 90.1° | 108.8° |
| C3 | C4 | H4 | 120.0° | 118.5° |
| C3 | C39 | C38 | 119.7° | 123.0° |
| C39 | C3 | H3 | 90.0° | 108.7° |
| C3 | C39 | H39 | 120.1° | 118.5° |
| C4 | C5 | C6 | 119.6° | 119.4° |
| C5 | C4 | H4 | 120.0° | 118.5° |
| C4 | C5 | H5 | 120.2° | 120.3° |
| C5 | C6 | C7 | 121.1° | 121.1° |
| C5 | C6 | C38 | 120.2° | 117.7° |
| C6 | C5 | H5 | 120.2° | 120.3° |
| C7 | C6 | C38 | 118.7° | 121.2° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | C30 | 119.7° | 120.0° |
| C6 | C38 | C39 | 120.2° | 119.5° |
| C6 | C38 | H38 | 119.9° | 120.3° |
| C8 | C7 | C30 | 118.5° | 120.0° |
| C7 | C8 | C9 | 118.6° | 120.0° |
| C7 | C8 | C29 | 121.2° | 120.1° |
| C7 | C30 | C31 | 120.2° | 120.1° |
| C7 | C30 | C37 | 119.7° | 120.0° |
| C9 | C8 | C29 | 120.1° | 119.8° |
| C8 | C9 | C10 | 120.3° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.1° |
| C8 | C29 | C28 | 119.6° | 119.9° |
| C8 | C29 | H29 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | O1 | 120.2° | 119.9° |
| C10 | C11 | C28 | 120.3° | 120.2° |
| C11 | C10 | H10 | 120.2° | 119.9° |
| O1 | C11 | C28 | 119.5° | 119.9° |
| C11 | O1 | C12 | 113.9° | 117.0° |
| C11 | C28 | C29 | 120.1° | 120.1° |
| C11 | C28 | H28 | 120.0° | 119.9° |
| O1 | C12 | H121 | 109.5° | 109.4° |
| O1 | C12 | H122 | 109.5° | 109.5° |
| O1 | C12 | H123 | 109.5° | 109.5° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C31 | C30 | C37 | 120.1° | 119.8° |
| C30 | C31 | C32 | 120.0° | 120.0° |
| C30 | C31 | H31 | 120.0° | 120.0° |
| C30 | C37 | C36 | 119.9° | 119.9° |
| C30 | C37 | H37 | 120.0° | 120.1° |
| C31 | C32 | C33 | 119.8° | 120.0° |
| C32 | C31 | H31 | 120.0° | 120.1° |
| C31 | C32 | H32 | 120.1° | 120.0° |
| C32 | C33 | N6 | 120.0° | 119.9° |
| C32 | C33 | C36 | 120.4° | 120.2° |
| C33 | C32 | H32 | 120.1° | 120.0° |
| N6 | C33 | C36 | 119.6° | 119.9° |
| C33 | N6 | C34 | 119.9° | 120.0° |
| C33 | N6 | C35 | 119.4° | 120.0° |
| C33 | C36 | C37 | 119.8° | 120.1° |
| C33 | C36 | H36 | 120.1° | 120.0° |
| C34 | N6 | C35 | 120.6° | 120.0° |
| N6 | C34 | H341 | 109.5° | 109.5° |
| N6 | C34 | H342 | 109.4° | 109.5° |
| N6 | C34 | H343 | 109.5° | 109.5° |
| N6 | C35 | H351 | 109.5° | 109.5° |
| N6 | C35 | H352 | 109.4° | 109.5° |
| N6 | C35 | H353 | 109.4° | 109.5° |
| C36 | C37 | H37 | 120.1° | 120.0° |
| C37 | C36 | H36 | 120.1° | 119.9° |
| C38 | C39 | H39 | 120.2° | 118.5° |
| C39 | C38 | H38 | 119.9° | 120.3° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H21C | C2 | H23C | 109.5° | 109.4° |
| H22C | C2 | H23C | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.4° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H341 | C34 | H343 | 109.5° | 109.4° |
| H342 | C34 | H343 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.5° | 109.5° |
| H352 | C35 | H353 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 179.9° | 124.0° |
| C1 | N1 | C3 | C4 | 14.7° | 180.0° |
| C1 | N1 | C3 | C39 | 165.5° | 56.5° |
| N1 | C1 | H11C | H12C | 120.0° | 120.0° |
| N1 | C1 | H11C | H13C | 120.0° | 119.9° |
| N1 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | N1 | C2 | H21C | 180.0° | 60.0° |
| C1 | N1 | C2 | H22C | 60.0° | 180.0° |
| C1 | N1 | C2 | H23C | 60.0° | 60.0° |
| C1 | N1 | C3 | H3 | 75.4° | 61.7° |
| C2 | N1 | C3 | C4 | 165.4° | 56.0° |
| C2 | N1 | C3 | C39 | 14.4° | 179.5° |
| C2 | N1 | C1 | H11C | 180.0° | 56.0° |
| C2 | N1 | C1 | H12C | 60.0° | 176.0° |
| C2 | N1 | C1 | H13C | 60.0° | 63.9° |
| N1 | C2 | H21C | H22C | 120.0° | 120.0° |
| N1 | C2 | H21C | H23C | 120.0° | 120.0° |
| N1 | C2 | H22C | H23C | 120.0° | 120.0° |
| C2 | N1 | C3 | H3 | 104.4° | 62.3° |
| N1 | C3 | C4 | C39 | 179.8° | 120.9° |
| N1 | C3 | C4 | H3 | 90.1° | 118.3° |
| N1 | C3 | C39 | H3 | 90.1° | 118.2° |
| N1 | C3 | C4 | C5 | 179.9° | 104.3° |
| N1 | C3 | C39 | C38 | 180.0° | 104.3° |
| C3 | N1 | C1 | H11C | 0.2° | 180.0° |
| C3 | N1 | C1 | H12C | 120.1° | 60.0° |
| C3 | N1 | C1 | H13C | 119.9° | 60.0° |
| C3 | N1 | C2 | H21C | 0.1° | 64.0° |
| C3 | N1 | C2 | H22C | 119.9° | 56.0° |
| C3 | N1 | C2 | H23C | 120.2° | 176.0° |
| N1 | C3 | C4 | H4 | 0.1° | 75.7° |
| N1 | C3 | C39 | H39 | 0.0° | 75.8° |
| C4 | C3 | C39 | H3 | 90.1° | 120.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C4 | C3 | C39 | C38 | 0.2° | 16.7° |
| C4 | C3 | C39 | H39 | 179.8° | 163.3° |
| C3 | C4 | C5 | H5 | 179.9° | 179.3° |
| C39 | C3 | C4 | C5 | 0.1° | 16.7° |
| C3 | C39 | C38 | C6 | 0.3° | 0.6° |
| C3 | C39 | C38 | H39 | 180.0° | 180.0° |
| C39 | C3 | C4 | H4 | 179.9° | 163.3° |
| C3 | C39 | C38 | H38 | 179.7° | 179.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.7° | 163.5° |
| C4 | C5 | C6 | C38 | 0.2° | 16.7° |
| C5 | C4 | C3 | H3 | 90.0° | 137.4° |
| C5 | C6 | C7 | C38 | 179.5° | 179.9° |
| C5 | C6 | C7 | C8 | 117.6° | 0.1° |
| C5 | C6 | C7 | C30 | 46.7° | 180.0° |
| C5 | C6 | C38 | C39 | 0.3° | 16.6° |
| C6 | C5 | C4 | H4 | 179.9° | 179.4° |
| C5 | C6 | C38 | H38 | 179.7° | 163.4° |
| C6 | C7 | C8 | C30 | 164.5° | 179.9° |
| C6 | C7 | C8 | C9 | 131.9° | 115.1° |
| C6 | C7 | C8 | C29 | 48.2° | 65.2° |
| C6 | C7 | C30 | C31 | 140.6° | 114.9° |
| C6 | C7 | C30 | C37 | 40.2° | 65.3° |
| C7 | C6 | C38 | C39 | 179.8° | 163.5° |
| C7 | C6 | C5 | H5 | 0.3° | 16.4° |
| C7 | C6 | C38 | H38 | 0.2° | 16.4° |
| C38 | C6 | C7 | C8 | 63.0° | 180.0° |
| C38 | C6 | C7 | C30 | 132.8° | 0.1° |
| C6 | C38 | C39 | H38 | 180.0° | 179.9° |
| C6 | C38 | C39 | H39 | 179.7° | 179.4° |
| C38 | C6 | C5 | H5 | 179.8° | 163.4° |
| C7 | C8 | C9 | C29 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C29 | C28 | 180.0° | 179.7° |
| C8 | C7 | C30 | C31 | 23.9° | 65.0° |
| C8 | C7 | C30 | C37 | 155.3° | 114.8° |
| C7 | C8 | C9 | H9 | 0.1° | 0.1° |
| C7 | C8 | C29 | H29 | 0.0° | 0.0° |
| C30 | C7 | C8 | C9 | 63.7° | 65.0° |
| C30 | C7 | C8 | C29 | 116.3° | 114.7° |
| C7 | C30 | C31 | C37 | 179.1° | 179.8° |
| C7 | C30 | C31 | C32 | 179.4° | 180.0° |
| C7 | C30 | C37 | C36 | 179.6° | 179.8° |
| C7 | C30 | C31 | H31 | 0.6° | 0.0° |
| C7 | C30 | C37 | H37 | 0.4° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C29 | C28 | 0.0° | 0.6° |
| C9 | C8 | C29 | H29 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C29 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C29 | C28 | C11 | 0.2° | 0.5° |
| C8 | C29 | C28 | H29 | 180.0° | 179.8° |
| C29 | C8 | C9 | H9 | 179.9° | 179.8° |
| C8 | C29 | C28 | H28 | 179.9° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | O1 | 180.0° | 180.0° |
| C9 | C10 | C11 | C28 | 0.1° | 0.0° |
| C10 | C11 | O1 | C28 | 179.9° | 179.9° |
| C10 | C11 | O1 | C12 | 29.8° | 180.0° |
| C10 | C11 | C28 | C29 | 0.2° | 0.2° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C28 | H28 | 179.8° | 180.0° |
| O1 | C11 | C28 | C29 | 179.9° | 179.7° |
| O1 | C11 | C10 | H10 | 0.0° | 0.0° |
| O1 | C11 | C28 | H28 | 0.1° | 0.1° |
| C11 | O1 | C12 | H121 | 180.0° | 179.9° |
| C11 | O1 | C12 | H122 | 60.0° | 60.0° |
| C11 | O1 | C12 | H123 | 60.0° | 60.0° |
| C28 | C11 | O1 | C12 | 150.1° | 0.0° |
| C11 | C28 | C29 | H28 | 180.0° | 179.8° |
| C11 | C28 | C29 | H29 | 179.8° | 179.7° |
| C28 | C11 | C10 | H10 | 179.9° | 180.0° |
| O1 | C12 | H121 | H122 | 120.0° | 120.0° |
| O1 | C12 | H121 | H123 | 120.0° | 120.0° |
| O1 | C12 | H122 | H123 | 120.0° | 120.0° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.1° | 0.1° |
| C31 | C30 | C37 | C36 | 0.5° | 0.5° |
| C31 | C30 | C37 | H37 | 179.5° | 179.8° |
| C30 | C31 | C32 | H32 | 179.9° | 180.0° |
| C37 | C30 | C31 | C32 | 0.3° | 0.2° |
| C30 | C37 | C36 | C33 | 0.2° | 0.5° |
| C30 | C37 | C36 | H37 | 180.0° | 179.8° |
| C37 | C30 | C31 | H31 | 179.7° | 179.8° |
| C30 | C37 | C36 | H36 | 179.7° | 179.7° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | N6 | 179.6° | 180.0° |
| C31 | C32 | C33 | C36 | 0.4° | 0.1° |
| C32 | C33 | N6 | C36 | 179.2° | 179.9° |
| C32 | C33 | N6 | C34 | 161.3° | 5.8° |
| C32 | C33 | N6 | C35 | 20.0° | 174.3° |
| C32 | C33 | C36 | C37 | 0.2° | 0.2° |
| C33 | C32 | C31 | H31 | 179.8° | 179.9° |
| C32 | C33 | C36 | H36 | 179.8° | 180.0° |
| C33 | N6 | C34 | C35 | 178.8° | 179.9° |
| N6 | C33 | C36 | C37 | 179.4° | 179.7° |
| N6 | C33 | C32 | H32 | 0.5° | 0.0° |
| N6 | C33 | C36 | H36 | 0.6° | 0.1° |
| C33 | N6 | C34 | H341 | 180.0° | 90.0° |
| C33 | N6 | C34 | H342 | 60.0° | 150.0° |
| C33 | N6 | C34 | H343 | 60.0° | 29.9° |
| C33 | N6 | C35 | H351 | 180.0° | 5.0° |
| C33 | N6 | C35 | H352 | 60.0° | 125.1° |
| C33 | N6 | C35 | H353 | 60.0° | 115.0° |
| C36 | C33 | N6 | C34 | 19.6° | 174.3° |
| C36 | C33 | N6 | C35 | 159.2° | 5.7° |
| C33 | C36 | C37 | H36 | 180.0° | 179.8° |
| C33 | C36 | C37 | H37 | 179.8° | 179.7° |
| C36 | C33 | C32 | H32 | 179.6° | 180.0° |
| N6 | C34 | H341 | H342 | 120.0° | 120.0° |
| N6 | C34 | H341 | H343 | 120.0° | 119.9° |
| N6 | C34 | H342 | H343 | 120.0° | 120.0° |
| C34 | N6 | C35 | H351 | 1.2° | 174.9° |
| C34 | N6 | C35 | H352 | 118.8° | 54.9° |
| C34 | N6 | C35 | H353 | 121.2° | 65.1° |
| C35 | N6 | C34 | H341 | 1.2° | 90.1° |
| C35 | N6 | C34 | H342 | 121.2° | 29.9° |
| C35 | N6 | C34 | H343 | 118.8° | 150.0° |
| N6 | C35 | H351 | H352 | 120.0° | 120.0° |
| N6 | C35 | H351 | H353 | 120.0° | 120.0° |
| N6 | C35 | H352 | H353 | 120.0° | 120.0° |
| C38 | C39 | C3 | H3 | 89.9° | 137.5° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H21C | C2 | H22C | H23C | 120.0° | 119.9° |
| H3 | C3 | C4 | H4 | 90.0° | 42.6° |
| H3 | C3 | C39 | H39 | 90.1° | 42.5° |
| H4 | C4 | C5 | H5 | 0.1° | 0.7° |
| H39 | C39 | C38 | H38 | 0.3° | 0.7° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| H29 | C29 | C28 | H28 | 0.2° | 0.1° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H31 | C31 | C32 | H32 | 0.2° | 0.0° |
| H37 | C37 | C36 | H36 | 0.2° | 0.1° |
| H341 | C34 | H342 | H343 | 120.0° | 119.9° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
