EFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.40Å | 1.35Å | |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | FE3 | sing | 1.90Å | 1.94Å | |
| N1 | C12 | doub | 1.28Å | 1.29Å | |
| N1 | C14 | sing | 1.43Å | 1.42Å | |
| O1 | FE3 | sing | 1.74Å | 1.94Å | |
| S1 | C12 | sing | 1.74Å | 1.76Å | |
| S1 | C13 | sing | 1.84Å | 1.80Å | |
| C2 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | FE3 | sing | 1.91Å | 2.00Å | |
| N2 | C15 | sing | 1.52Å | 1.46Å | |
| N2 | C17 | sing | 1.49Å | 1.49Å | |
| N2 | C18 | sing | 1.47Å | 1.47Å | |
| S2 | C15 | sing | 1.83Å | 1.82Å | |
| S2 | C16 | sing | 1.83Å | 1.81Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | |
| FE3 | O21 | sing | 1.76Å | 1.96Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.39Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | |
| C6 | C12 | sing | 1.48Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.50Å | 1.47Å | |
| C19 | O20 | doub | 1.21Å | 1.33Å | |
| C19 | O21 | sing | 1.38Å | 1.43Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 117.3° | 111.4° |
| O1 | C1 | C6 | 121.6° | 130.7° |
| C1 | O1 | FE3 | 123.3° | 111.5° |
| C2 | C1 | C6 | 121.1° | 117.9° |
| C1 | C2 | C3 | 119.9° | 122.0° |
| C1 | C2 | H2 | 120.0° | 119.0° |
| C1 | C6 | C5 | 118.5° | 119.1° |
| C1 | C6 | C12 | 126.1° | 124.8° |
| FE3 | N1 | C12 | 122.5° | 128.7° |
| FE3 | N1 | C14 | 123.9° | 102.2° |
| N1 | FE3 | O1 | 94.1° | 101.6° |
| N1 | FE3 | N2 | 71.4° | 95.8° |
| N1 | FE3 | O21 | 81.6° | 114.1° |
| C12 | N1 | C14 | 113.3° | 128.1° |
| N1 | C12 | S1 | 114.4° | 104.6° |
| N1 | C12 | C6 | 125.8° | 114.0° |
| N1 | C14 | C13 | 113.0° | 105.4° |
| N1 | C14 | C15 | 100.1° | 110.9° |
| N1 | C14 | H14 | 116.5° | 107.1° |
| O1 | FE3 | N2 | 158.8° | 119.5° |
| O1 | FE3 | O21 | 85.9° | 121.6° |
| C12 | S1 | C13 | 92.2° | 96.5° |
| S1 | C12 | C6 | 119.7° | 140.9° |
| S1 | C13 | C14 | 104.2° | 104.4° |
| S1 | C13 | H13 | 111.3° | 110.4° |
| S1 | C13 | H13A | 111.2° | 110.5° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C3 | C2 | H2 | 120.1° | 119.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| FE3 | N2 | C15 | 119.0° | 101.1° |
| FE3 | N2 | C17 | 116.3° | 96.4° |
| FE3 | N2 | C18 | 85.8° | 115.8° |
| N2 | FE3 | O21 | 76.8° | 101.6° |
| C15 | N2 | C17 | 110.7° | 110.7° |
| C15 | N2 | C18 | 112.4° | 115.0° |
| N2 | C15 | S2 | 110.6° | 104.0° |
| N2 | C15 | C14 | 97.4° | 115.4° |
| N2 | C15 | H15 | 116.3° | 110.0° |
| C17 | N2 | C18 | 109.9° | 115.6° |
| N2 | C17 | C16 | 111.6° | 109.3° |
| N2 | C17 | C19 | 102.6° | 113.1° |
| N2 | C17 | H17 | 111.4° | 107.4° |
| N2 | C18 | H18 | 109.5° | 109.4° |
| N2 | C18 | H18A | 109.5° | 109.4° |
| N2 | C18 | H18B | 109.4° | 109.5° |
| C15 | S2 | C16 | 91.3° | 97.4° |
| S2 | C15 | C14 | 109.3° | 107.5° |
| S2 | C15 | H15 | 105.7° | 110.0° |
| S2 | C16 | C17 | 108.9° | 102.8° |
| S2 | C16 | H16 | 109.7° | 110.8° |
| S2 | C16 | H16A | 109.7° | 110.7° |
| C3 | C4 | C5 | 120.5° | 119.4° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.3° |
| FE3 | O21 | C19 | 119.1° | 100.9° |
| C4 | C5 | C6 | 120.4° | 121.5° |
| C5 | C4 | H4 | 119.8° | 120.3° |
| C4 | C5 | H5 | 119.8° | 119.2° |
| C5 | C6 | C12 | 115.4° | 116.0° |
| C6 | C5 | H5 | 119.8° | 119.3° |
| C13 | C14 | C15 | 117.5° | 118.3° |
| C14 | C13 | H13 | 111.2° | 110.4° |
| C14 | C13 | H13A | 111.3° | 110.4° |
| C13 | C14 | H14 | 98.7° | 107.5° |
| C15 | C14 | H14 | 111.9° | 107.1° |
| C14 | C15 | H15 | 117.5° | 109.7° |
| C16 | C17 | C19 | 105.8° | 112.5° |
| C17 | C16 | H16 | 109.7° | 110.7° |
| C17 | C16 | H16A | 109.7° | 110.7° |
| C16 | C17 | H17 | 108.6° | 107.3° |
| C17 | C19 | O20 | 123.3° | 121.9° |
| C17 | C19 | O21 | 112.3° | 116.2° |
| C19 | C17 | H17 | 116.8° | 106.9° |
| O20 | C19 | O21 | 124.3° | 121.9° |
| H13 | C13 | H13A | 107.6° | 110.5° |
| H16 | C16 | H16A | 109.3° | 110.8° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 178.4° | 179.6° |
| C1 | O1 | FE3 | N1 | 27.6° | 29.7° |
| O1 | C1 | C2 | C3 | 178.6° | 178.5° |
| C1 | O1 | FE3 | N2 | 73.5° | 133.3° |
| C1 | O1 | FE3 | O21 | 108.9° | 98.4° |
| O1 | C1 | C6 | C5 | 178.3° | 177.7° |
| O1 | C1 | C6 | C12 | 1.0° | 4.2° |
| O1 | C1 | C2 | H2 | 1.4° | 1.5° |
| C2 | C1 | O1 | FE3 | 158.4° | 151.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.2° |
| C2 | C1 | C6 | C5 | 0.0° | 1.9° |
| C2 | C1 | C6 | C12 | 179.3° | 176.2° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C1 | C6 | C12 | N1 | 6.3° | 12.6° |
| C6 | C1 | O1 | FE3 | 20.0° | 28.7° |
| C1 | C6 | C12 | S1 | 175.9° | 157.9° |
| C6 | C1 | C2 | C3 | 0.2° | 1.1° |
| C1 | C6 | C5 | C4 | 0.3° | 1.4° |
| C1 | C6 | C5 | C12 | 179.4° | 178.3° |
| C6 | C1 | C2 | H2 | 179.8° | 178.8° |
| C1 | C6 | C5 | H5 | 179.7° | 178.6° |
| FE3 | N1 | C12 | C14 | 174.1° | 166.4° |
| N1 | FE3 | O1 | N2 | 45.8° | 103.6° |
| N1 | FE3 | O1 | O21 | 81.3° | 128.1° |
| FE3 | N1 | C12 | S1 | 167.5° | 172.6° |
| N1 | FE3 | N2 | O21 | 85.4° | 116.1° |
| N1 | FE3 | N2 | C15 | 24.4° | 8.3° |
| N1 | FE3 | N2 | C17 | 112.1° | 120.9° |
| N1 | FE3 | N2 | C18 | 137.8° | 116.7° |
| FE3 | N1 | C12 | C6 | 10.4° | 1.2° |
| FE3 | N1 | C14 | C13 | 168.4° | 168.6° |
| FE3 | N1 | C14 | C15 | 42.5° | 39.4° |
| N1 | FE3 | O21 | C19 | 79.3° | 87.1° |
| FE3 | N1 | C14 | H14 | 78.3° | 77.1° |
| C12 | N1 | FE3 | O1 | 22.6° | 19.3° |
| N1 | C12 | S1 | C6 | 178.0° | 171.0° |
| N1 | C12 | S1 | C13 | 11.2° | 8.5° |
| C12 | N1 | FE3 | N2 | 173.3° | 141.1° |
| C12 | N1 | FE3 | O21 | 107.9° | 113.4° |
| N1 | C12 | C6 | C5 | 173.0° | 165.6° |
| C12 | N1 | C14 | C13 | 17.7° | 0.6° |
| C12 | N1 | C14 | C15 | 143.5° | 129.8° |
| C12 | N1 | C14 | H14 | 95.6° | 113.7° |
| C14 | N1 | FE3 | O1 | 150.8° | 149.8° |
| C14 | N1 | C12 | S1 | 18.5° | 6.2° |
| N1 | C14 | C13 | S1 | 8.6° | 6.7° |
| C14 | N1 | FE3 | N2 | 13.3° | 28.0° |
| N1 | C14 | C15 | N2 | 50.0° | 37.8° |
| N1 | C14 | C15 | S2 | 164.9° | 153.2° |
| C14 | N1 | FE3 | O21 | 65.5° | 77.5° |
| C14 | N1 | C12 | C6 | 163.6° | 167.6° |
| N1 | C14 | C13 | C15 | 115.8° | 124.7° |
| N1 | C14 | C13 | H14 | 123.8° | 114.0° |
| N1 | C14 | C15 | H14 | 124.1° | 116.6° |
| N1 | C14 | C13 | H13 | 128.6° | 125.3° |
| N1 | C14 | C13 | H13A | 111.4° | 112.1° |
| N1 | C14 | C15 | H15 | 74.8° | 87.2° |
| O1 | FE3 | N2 | O21 | 36.4° | 136.9° |
| O1 | FE3 | N2 | C15 | 73.4° | 115.2° |
| O1 | FE3 | N2 | C17 | 63.1° | 132.2° |
| O1 | FE3 | N2 | C18 | 173.2° | 9.7° |
| O1 | FE3 | O21 | C19 | 174.0° | 150.6° |
| S1 | C12 | C6 | C5 | 4.7° | 23.9° |
| C12 | S1 | C13 | C14 | 0.8° | 8.9° |
| C12 | S1 | C13 | H13 | 119.2° | 127.6° |
| C12 | S1 | C13 | H13A | 120.8° | 109.8° |
| C13 | S1 | C12 | C6 | 170.8° | 162.6° |
| S1 | C13 | C14 | H13 | 120.0° | 118.7° |
| S1 | C13 | C14 | H13A | 120.0° | 118.8° |
| S1 | C13 | C14 | C15 | 124.4° | 131.3° |
| S1 | C13 | H13 | H13A | 122.1° | 122.6° |
| S1 | C13 | C14 | H14 | 115.2° | 107.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.7° |
| C2 | C3 | C4 | H4 | 179.7° | 179.3° |
| FE3 | N2 | C15 | C17 | 138.7° | 101.3° |
| FE3 | N2 | C15 | C18 | 98.0° | 125.5° |
| FE3 | N2 | C17 | C18 | 95.3° | 122.6° |
| FE3 | N2 | C15 | S2 | 164.1° | 130.6° |
| FE3 | N2 | C15 | C14 | 50.3° | 13.2° |
| FE3 | N2 | C17 | C16 | 152.0° | 148.7° |
| FE3 | N2 | C17 | C19 | 39.2° | 22.6° |
| N2 | FE3 | O21 | C19 | 6.5° | 14.8° |
| FE3 | N2 | C15 | H15 | 75.3° | 111.6° |
| FE3 | N2 | C17 | H17 | 86.5° | 95.2° |
| FE3 | N2 | C18 | H18 | 180.0° | 60.0° |
| FE3 | N2 | C18 | H18A | 60.0° | 180.0° |
| FE3 | N2 | C18 | H18B | 60.0° | 60.0° |
| C15 | N2 | C17 | C18 | 124.8° | 132.9° |
| N2 | C15 | S2 | C14 | 106.1° | 122.8° |
| N2 | C15 | S2 | H15 | 126.7° | 117.8° |
| N2 | C15 | S2 | C16 | 25.2° | 6.7° |
| C15 | N2 | FE3 | O21 | 109.8° | 107.9° |
| N2 | C15 | C14 | C13 | 172.7° | 159.7° |
| N2 | C15 | C14 | H15 | 124.8° | 124.9° |
| C15 | N2 | C17 | C16 | 12.1° | 44.2° |
| C15 | N2 | C17 | C19 | 100.7° | 81.9° |
| N2 | C15 | C14 | H14 | 74.1° | 78.8° |
| C15 | N2 | C17 | H17 | 133.6° | 160.4° |
| C15 | N2 | C18 | H18 | 60.3° | 177.4° |
| C15 | N2 | C18 | H18A | 59.7° | 62.6° |
| C15 | N2 | C18 | H18B | 179.7° | 57.4° |
| C17 | N2 | C15 | S2 | 25.4° | 29.3° |
| N2 | C17 | C16 | S2 | 6.4° | 35.5° |
| C17 | N2 | FE3 | O21 | 26.7° | 4.7° |
| C17 | N2 | C15 | C14 | 88.4° | 88.1° |
| N2 | C17 | C16 | C19 | 110.8° | 126.5° |
| N2 | C17 | C16 | H17 | 123.1° | 116.2° |
| N2 | C17 | C19 | H17 | 122.1° | 118.0° |
| N2 | C17 | C19 | O20 | 145.7° | 139.4° |
| N2 | C17 | C19 | O21 | 31.9° | 40.6° |
| C17 | N2 | C15 | H15 | 146.0° | 147.1° |
| N2 | C17 | C16 | H16 | 113.6° | 153.9° |
| N2 | C17 | C16 | H16A | 126.4° | 82.8° |
| C17 | N2 | C18 | H18 | 63.5° | 51.7° |
| C17 | N2 | C18 | H18A | 176.5° | 68.3° |
| C17 | N2 | C18 | H18B | 56.5° | 171.7° |
| C18 | N2 | C15 | S2 | 97.9° | 103.9° |
| C18 | N2 | FE3 | O21 | 136.8° | 127.2° |
| C18 | N2 | C15 | C14 | 148.3° | 138.7° |
| C18 | N2 | C17 | C16 | 112.7° | 88.7° |
| C18 | N2 | C17 | C19 | 134.5° | 145.2° |
| C18 | N2 | C15 | H15 | 22.7° | 13.9° |
| C18 | N2 | C17 | H17 | 8.9° | 27.5° |
| N2 | C18 | H18 | H18A | 120.0° | 120.0° |
| N2 | C18 | H18 | H18B | 119.9° | 120.0° |
| N2 | C18 | H18A | H18B | 120.0° | 120.0° |
| S2 | C15 | C14 | C13 | 72.4° | 84.9° |
| S2 | C15 | C14 | H15 | 120.3° | 119.6° |
| C15 | S2 | C16 | C17 | 17.4° | 16.0° |
| S2 | C15 | C14 | H14 | 40.8° | 36.6° |
| C15 | S2 | C16 | H16 | 102.6° | 134.3° |
| C15 | S2 | C16 | H16A | 137.4° | 102.3° |
| C16 | S2 | C15 | C14 | 80.9° | 116.0° |
| S2 | C16 | C17 | H16 | 120.0° | 118.4° |
| S2 | C16 | C17 | H16A | 120.0° | 118.3° |
| S2 | C16 | C17 | C19 | 117.2° | 91.0° |
| C16 | S2 | C15 | H15 | 151.9° | 124.5° |
| S2 | C16 | H16 | H16A | 120.2° | 123.3° |
| S2 | C16 | C17 | H17 | 116.8° | 151.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | C3 | C2 | H2 | 179.9° | 179.8° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| FE3 | O21 | C19 | C17 | 14.3° | 32.0° |
| FE3 | O21 | C19 | O20 | 163.3° | 148.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C12 | 179.7° | 176.8° |
| C5 | C4 | C3 | H3 | 179.8° | 179.2° |
| C6 | C5 | C4 | H4 | 179.6° | 179.9° |
| C12 | C6 | C5 | H5 | 0.3° | 3.1° |
| C13 | C14 | C15 | H14 | 113.2° | 121.5° |
| C14 | C13 | H13 | H13A | 122.1° | 122.5° |
| C13 | C14 | C15 | H15 | 47.9° | 34.7° |
| C15 | C14 | C13 | H13 | 115.6° | 110.0° |
| C15 | C14 | C13 | H13A | 4.4° | 12.6° |
| C16 | C17 | C19 | H17 | 120.8° | 117.6° |
| C16 | C17 | C19 | O20 | 28.7° | 14.9° |
| C16 | C17 | C19 | O21 | 148.9° | 165.1° |
| C17 | C16 | H16 | H16A | 120.2° | 123.3° |
| C17 | C19 | O20 | O21 | 177.3° | 180.0° |
| C19 | C17 | C16 | H16 | 2.8° | 27.4° |
| C19 | C17 | C16 | H16A | 122.8° | 150.7° |
| O20 | C19 | C17 | H17 | 92.2° | 102.6° |
| O21 | C19 | C17 | H17 | 90.3° | 77.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.2° |
| H3 | C3 | C4 | H4 | 0.2° | 0.8° |
| H4 | C4 | C5 | H5 | 0.4° | 0.1° |
| H13 | C13 | C14 | H14 | 4.8° | 11.3° |
| H13A | C13 | C14 | H14 | 124.8° | 133.9° |
| H14 | C14 | C15 | H15 | 161.1° | 156.2° |
| H16 | C16 | C17 | H17 | 123.2° | 89.9° |
| H16A | C16 | C17 | H17 | 3.2° | 33.4° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
