3FE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C17 | trip | 1.14Å | 1.15Å | |
| C17 | C3 | sing | 1.43Å | 1.40Å | |
| C3 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | O1 | sing | 1.43Å | 1.42Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.45Å | |
| O1 | C15 | sing | 1.43Å | 1.42Å | |
| C13 | N4 | sing | 1.47Å | 1.51Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| N4 | C16 | sing | 1.47Å | 1.53Å | |
| N4 | C11 | sing | 1.38Å | 1.44Å | |
| C10 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C12 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C17 | C3 | 175.5° | 180.0° |
| C17 | C3 | C2 | 120.8° | 120.1° |
| C17 | C3 | C4 | 117.2° | 120.1° |
| C2 | C3 | C4 | 121.8° | 119.9° |
| C3 | C2 | C1 | 119.6° | 120.1° |
| C3 | C2 | H9 | 120.2° | 120.0° |
| C3 | C4 | C5 | 118.3° | 119.7° |
| C3 | C4 | H1 | 120.8° | 120.2° |
| C2 | C1 | C6 | 120.1° | 120.3° |
| C2 | C1 | H8 | 119.9° | 119.8° |
| C1 | C2 | H9 | 120.2° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | C7 | 119.6° | 120.0° |
| C5 | C4 | H1 | 120.8° | 120.2° |
| C1 | C6 | C5 | 120.3° | 120.2° |
| C1 | C6 | H2 | 119.8° | 119.9° |
| C6 | C1 | H8 | 119.9° | 119.9° |
| O1 | C14 | C13 | 108.2° | 109.3° |
| C14 | O1 | C15 | 117.0° | 113.7° |
| O1 | C14 | H12 | 109.8° | 109.5° |
| O1 | C14 | H13 | 109.8° | 109.5° |
| C14 | C13 | N4 | 105.3° | 109.3° |
| C14 | C13 | H3 | 110.5° | 109.6° |
| C14 | C13 | H4 | 110.5° | 109.5° |
| C13 | C14 | H12 | 109.8° | 109.5° |
| C13 | C14 | H13 | 109.8° | 109.5° |
| C6 | C5 | C7 | 120.6° | 120.1° |
| C5 | C6 | H2 | 119.8° | 119.9° |
| C5 | C7 | C8 | 122.5° | 126.8° |
| C5 | C7 | C10 | 130.3° | 126.7° |
| O1 | C15 | C16 | 110.9° | 109.2° |
| O1 | C15 | H14 | 109.1° | 109.5° |
| O1 | C15 | H15 | 109.1° | 109.5° |
| C13 | N4 | C16 | 111.8° | 110.8° |
| C13 | N4 | C11 | 118.0° | 111.0° |
| N4 | C13 | H3 | 110.5° | 109.5° |
| N4 | C13 | H4 | 110.5° | 109.5° |
| C8 | C7 | C10 | 107.1° | 106.5° |
| C7 | C8 | N1 | 109.3° | 109.6° |
| C7 | C8 | H5 | 125.3° | 125.2° |
| C7 | C10 | C11 | 140.2° | 135.1° |
| C7 | C10 | C9 | 106.0° | 106.2° |
| C8 | N1 | C9 | 109.0° | 110.3° |
| N1 | C8 | H5 | 125.3° | 125.2° |
| C8 | N1 | H10 | 125.5° | 124.9° |
| C15 | C16 | N4 | 106.5° | 109.3° |
| C15 | C16 | H6 | 110.2° | 109.5° |
| C15 | C16 | H7 | 110.2° | 109.6° |
| C16 | C15 | H14 | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.5° |
| C16 | N4 | C11 | 112.4° | 111.0° |
| N4 | C16 | H6 | 110.2° | 109.5° |
| N4 | C16 | H7 | 110.2° | 109.5° |
| N4 | C11 | C10 | 120.6° | 120.8° |
| N4 | C11 | N2 | 118.2° | 120.8° |
| C11 | C10 | C9 | 113.7° | 118.7° |
| C10 | C11 | N2 | 121.1° | 118.4° |
| C10 | C9 | N1 | 108.6° | 107.4° |
| C10 | C9 | N3 | 126.2° | 118.5° |
| N1 | C9 | N3 | 125.0° | 134.1° |
| C9 | N1 | H10 | 125.5° | 124.8° |
| C11 | N2 | C12 | 118.2° | 120.9° |
| C9 | N3 | C12 | 114.2° | 120.8° |
| N2 | C12 | N3 | 126.5° | 122.7° |
| N2 | C12 | H11 | 116.7° | 118.6° |
| N3 | C12 | H11 | 116.8° | 118.7° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C17 | C3 | C2 | 176.7° | 42.4° |
| N5 | C17 | C3 | C4 | 0.4° | 137.6° |
| C17 | C3 | C2 | C4 | 176.2° | 180.0° |
| C17 | C3 | C2 | C1 | 174.1° | 179.5° |
| C17 | C3 | C4 | C5 | 174.6° | 180.0° |
| C17 | C3 | C4 | H1 | 5.4° | 0.2° |
| C17 | C3 | C2 | H9 | 5.9° | 0.2° |
| C3 | C2 | C1 | H9 | 180.0° | 179.2° |
| C2 | C3 | C4 | C5 | 1.7° | 0.1° |
| C3 | C2 | C1 | C6 | 0.5° | 0.8° |
| C2 | C3 | C4 | H1 | 178.3° | 179.8° |
| C3 | C2 | C1 | H8 | 179.5° | 179.8° |
| C4 | C3 | C2 | C1 | 2.1° | 0.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | C7 | 179.5° | 179.8° |
| C4 | C3 | C2 | H9 | 178.0° | 179.8° |
| C2 | C1 | C6 | H8 | 180.0° | 179.4° |
| C2 | C1 | C6 | C5 | 1.4° | 0.6° |
| C2 | C1 | C6 | H2 | 178.6° | 179.5° |
| C4 | C5 | C6 | C1 | 1.8° | 0.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C7 | C8 | 51.2° | 50.0° |
| C4 | C5 | C7 | C10 | 133.7° | 130.1° |
| C4 | C5 | C6 | H2 | 178.3° | 180.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 178.0° | 180.0° |
| C6 | C1 | C2 | H9 | 179.5° | 179.9° |
| O1 | C14 | C13 | H12 | 119.8° | 120.0° |
| O1 | C14 | C13 | H13 | 119.8° | 120.0° |
| O1 | C14 | C13 | N4 | 59.2° | 56.8° |
| C14 | O1 | C15 | C16 | 57.9° | 58.7° |
| O1 | C14 | C13 | H3 | 60.2° | 176.8° |
| O1 | C14 | C13 | H4 | 178.5° | 63.1° |
| O1 | C14 | H12 | H13 | 120.6° | 120.1° |
| C14 | O1 | C15 | H14 | 62.3° | 178.6° |
| C14 | O1 | C15 | H15 | 178.1° | 61.2° |
| C13 | C14 | O1 | C15 | 60.4° | 58.7° |
| C14 | C13 | N4 | H3 | 119.4° | 120.0° |
| C14 | C13 | N4 | H4 | 119.3° | 119.9° |
| C14 | C13 | N4 | C16 | 62.7° | 58.6° |
| C14 | C13 | N4 | C11 | 164.6° | 177.6° |
| C14 | C13 | H3 | H4 | 121.9° | 120.1° |
| C13 | C14 | H12 | H13 | 120.6° | 120.1° |
| C6 | C5 | C7 | C8 | 129.0° | 130.0° |
| C6 | C5 | C7 | C10 | 46.0° | 50.0° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C5 | C6 | C1 | H8 | 178.6° | 180.0° |
| C5 | C7 | C8 | C10 | 176.1° | 180.0° |
| C5 | C7 | C8 | N1 | 175.2° | 180.0° |
| C5 | C7 | C10 | C11 | 0.9° | 0.0° |
| C5 | C7 | C10 | C9 | 174.5° | 180.0° |
| C7 | C5 | C4 | H1 | 0.5° | 0.0° |
| C7 | C5 | C6 | H2 | 2.0° | 0.0° |
| C5 | C7 | C8 | H5 | 4.7° | 0.0° |
| O1 | C15 | C16 | H14 | 120.2° | 119.9° |
| O1 | C15 | C16 | H15 | 120.2° | 119.9° |
| O1 | C15 | C16 | N4 | 52.9° | 56.8° |
| O1 | C15 | C16 | H6 | 172.4° | 63.1° |
| O1 | C15 | C16 | H7 | 66.7° | 176.8° |
| C15 | O1 | C14 | H12 | 179.9° | 61.3° |
| C15 | O1 | C14 | H13 | 59.4° | 178.7° |
| O1 | C15 | H14 | H15 | 119.4° | 120.1° |
| C13 | N4 | C16 | C15 | 59.6° | 58.6° |
| C13 | N4 | C16 | C11 | 135.5° | 123.8° |
| C13 | N4 | C11 | C10 | 55.2° | 125.6° |
| C13 | N4 | C11 | N2 | 120.9° | 54.5° |
| N4 | C13 | H3 | H4 | 121.9° | 120.1° |
| C13 | N4 | C16 | H6 | 179.1° | 61.3° |
| C13 | N4 | C16 | H7 | 60.0° | 178.6° |
| N4 | C13 | C14 | H12 | 179.0° | 63.1° |
| N4 | C13 | C14 | H13 | 60.6° | 176.8° |
| C7 | C8 | N1 | H5 | 180.0° | 180.0° |
| C8 | C7 | C10 | C11 | 176.5° | 180.0° |
| C8 | C7 | C10 | C9 | 1.2° | 0.0° |
| C7 | C8 | N1 | C9 | 0.2° | 0.0° |
| C7 | C8 | N1 | H10 | 179.8° | 180.0° |
| C10 | C7 | C8 | N1 | 0.8° | 0.0° |
| C7 | C10 | C11 | N4 | 12.2° | 0.0° |
| C7 | C10 | C11 | C9 | 175.1° | 180.0° |
| C7 | C10 | C9 | N1 | 1.1° | 0.0° |
| C7 | C10 | C11 | N2 | 171.8° | 180.0° |
| C7 | C10 | C9 | N3 | 174.5° | 180.0° |
| C10 | C7 | C8 | H5 | 179.2° | 180.0° |
| C8 | N1 | C9 | C10 | 0.6° | 0.0° |
| C8 | N1 | C9 | H10 | 180.0° | 180.0° |
| C8 | N1 | C9 | N3 | 175.1° | 180.0° |
| C15 | C16 | N4 | H6 | 119.5° | 119.9° |
| C15 | C16 | N4 | H7 | 119.5° | 120.0° |
| C15 | C16 | N4 | C11 | 164.9° | 177.6° |
| C15 | C16 | H6 | H7 | 121.4° | 120.2° |
| C16 | C15 | H14 | H15 | 119.3° | 120.1° |
| C16 | N4 | C11 | C10 | 172.3° | 110.8° |
| C16 | N4 | C11 | N2 | 11.6° | 69.2° |
| C16 | N4 | C13 | H3 | 56.7° | 178.5° |
| C16 | N4 | C13 | H4 | 178.0° | 61.4° |
| N4 | C16 | H6 | H7 | 121.4° | 120.1° |
| N4 | C16 | C15 | H14 | 67.3° | 176.8° |
| N4 | C16 | C15 | H15 | 173.1° | 63.1° |
| N4 | C11 | C10 | N2 | 176.1° | 180.0° |
| N4 | C11 | C10 | C9 | 172.7° | 180.0° |
| N4 | C11 | N2 | C12 | 173.7° | 179.9° |
| C11 | N4 | C13 | H3 | 76.1° | 57.6° |
| C11 | N4 | C13 | H4 | 45.2° | 62.4° |
| C11 | N4 | C16 | H6 | 45.4° | 62.5° |
| C11 | N4 | C16 | H7 | 75.5° | 57.7° |
| C11 | C10 | C9 | N1 | 177.8° | 180.0° |
| C11 | C10 | C9 | N3 | 2.2° | 0.0° |
| C10 | C11 | N2 | C12 | 2.4° | 0.0° |
| C10 | C9 | N1 | N3 | 175.7° | 180.0° |
| C9 | C10 | C11 | N2 | 3.4° | 0.0° |
| C10 | C9 | N3 | C12 | 0.0° | 0.1° |
| C10 | C9 | N1 | H10 | 179.4° | 180.0° |
| N1 | C9 | N3 | C12 | 174.9° | 180.0° |
| C9 | N1 | C8 | H5 | 179.9° | 180.0° |
| C11 | N2 | C12 | N3 | 0.1° | 0.1° |
| C11 | N2 | C12 | H11 | 179.9° | 179.9° |
| C9 | N3 | C12 | N2 | 1.3° | 0.1° |
| N3 | C9 | N1 | H10 | 4.9° | 0.0° |
| C9 | N3 | C12 | H11 | 178.7° | 180.0° |
| N2 | C12 | N3 | H11 | 180.0° | 179.9° |
| H2 | C6 | C1 | H8 | 1.4° | 0.1° |
| H3 | C13 | C14 | H12 | 59.6° | 56.8° |
| H3 | C13 | C14 | H13 | 180.0° | 63.3° |
| H4 | C13 | C14 | H12 | 61.7° | 176.9° |
| H4 | C13 | C14 | H13 | 58.7° | 56.9° |
| H5 | C8 | N1 | H10 | 0.2° | 0.0° |
| H6 | C16 | C15 | H14 | 52.2° | 56.8° |
| H6 | C16 | C15 | H15 | 67.4° | 177.0° |
| H7 | C16 | C15 | H14 | 173.1° | 63.3° |
| H7 | C16 | C15 | H15 | 53.6° | 56.9° |
| H8 | C1 | C2 | H9 | 0.4° | 0.6° |
