EFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.26Å | 1.35Å | |
| C1 | C2 | doub | 1.42Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| N1 | FE3 | sing | 2.06Å | 1.94Å | |
| N1 | C12 | doub | 1.27Å | 1.29Å | |
| N1 | C14 | sing | 1.48Å | 1.42Å | |
| O1 | FE3 | sing | 1.98Å | 1.94Å | |
| S1 | C12 | sing | 1.77Å | 1.76Å | |
| S1 | C13 | sing | 1.81Å | 1.80Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | FE3 | sing | 2.21Å | 2.00Å | |
| N2 | C15 | sing | 1.50Å | 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 | 1.80Å | 1.81Å | |
| C3 | C4 | doub | 1.37Å | 1.38Å | |
| FE3 | O21 | sing | 2.02Å | 1.96Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | |
| C6 | C12 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | Aromatic |
| C16 | C17 | sing | 1.55Å | 1.55Å | |
| C17 | C19 | sing | 1.54Å | 1.47Å | |
| C19 | O20 | doub | 1.25Å | 1.33Å | |
| C19 | O21 | sing | 1.25Å | 1.43Å | |
| C2 | H2 | sing | 0.94Å | 1.08Å | |
| C3 | H3 | sing | 0.94Å | 1.08Å | |
| C4 | H4 | sing | 0.94Å | 1.08Å | |
| C5 | H5 | sing | 0.94Å | 1.08Å | |
| C13 | H13 | sing | 0.97Å | 1.10Å | |
| C13 | H13A | sing | 0.97Å | 1.10Å | |
| C14 | H14 | sing | 0.99Å | 1.10Å | |
| C15 | H15 | sing | 1.00Å | 1.10Å | |
| C16 | H16 | sing | 0.98Å | 1.10Å | |
| C16 | H16A | sing | 0.98Å | 1.10Å | |
| C17 | H17 | sing | 0.99Å | 1.10Å | |
| C18 | H18 | sing | 0.97Å | 1.10Å | |
| C18 | H18A | sing | 0.97Å | 1.10Å | |
| C18 | H18B | sing | 0.97Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 117.3° | 117.2° |
| O1 | C1 | C6 | 121.6° | 122.8° |
| C1 | O1 | FE3 | 123.3° | 117.7° |
| C2 | C1 | C6 | 121.1° | 119.9° |
| C1 | C2 | C3 | 119.9° | 120.3° |
| C1 | C2 | H2 | 120.0° | 119.4° |
| C1 | C6 | C5 | 118.5° | 117.2° |
| C1 | C6 | C12 | 126.1° | 120.0° |
| FE3 | N1 | C12 | 122.5° | 122.9° |
| FE3 | N1 | C14 | 123.9° | 120.9° |
| N1 | FE3 | O1 | 94.1° | 82.5° |
| N1 | FE3 | N2 | 71.4° | 76.4° |
| N1 | FE3 | O21 | 81.6° | 106.4° |
| C12 | N1 | C14 | 113.3° | 115.7° |
| N1 | C12 | S1 | 114.4° | 116.7° |
| N1 | C12 | C6 | 125.8° | 122.6° |
| N1 | C14 | C13 | 113.0° | 108.3° |
| N1 | C14 | C15 | 100.1° | 105.3° |
| N1 | C14 | H14 | 116.5° | 108.0° |
| O1 | FE3 | N2 | 158.8° | 156.4° |
| O1 | FE3 | O21 | 85.9° | 95.5° |
| C12 | S1 | C13 | 92.2° | 90.0° |
| S1 | C12 | C6 | 119.7° | 120.6° |
| S1 | C13 | C14 | 104.2° | 108.4° |
| S1 | C13 | H13 | 111.3° | 109.8° |
| S1 | C13 | H13A | 111.2° | 109.9° |
| C2 | C3 | C4 | 119.6° | 120.2° |
| C3 | C2 | H2 | 120.1° | 120.3° |
| C2 | C3 | H3 | 120.2° | 119.8° |
| FE3 | N2 | C15 | 119.0° | 113.1° |
| FE3 | N2 | C17 | 116.3° | 105.0° |
| FE3 | N2 | C18 | 85.8° | 94.6° |
| N2 | FE3 | O21 | 76.8° | 80.7° |
| C15 | N2 | C17 | 110.7° | 112.9° |
| C15 | N2 | C18 | 112.4° | 115.8° |
| N2 | C15 | S2 | 110.6° | 106.3° |
| N2 | C15 | C14 | 97.4° | 114.1° |
| N2 | C15 | H15 | 116.3° | 110.5° |
| C17 | N2 | C18 | 109.9° | 113.6° |
| N2 | C17 | C16 | 111.6° | 110.5° |
| N2 | C17 | C19 | 102.6° | 109.4° |
| N2 | C17 | H17 | 111.4° | 110.3° |
| N2 | C18 | H18 | 109.5° | 110.0° |
| N2 | C18 | H18A | 109.5° | 110.0° |
| N2 | C18 | H18B | 109.4° | 109.7° |
| C15 | S2 | C16 | 91.3° | 92.5° |
| S2 | C15 | C14 | 109.3° | 110.8° |
| S2 | C15 | H15 | 105.7° | 106.5° |
| S2 | C16 | C17 | 108.9° | 105.2° |
| S2 | C16 | H16 | 109.7° | 110.1° |
| S2 | C16 | H16A | 109.7° | 109.9° |
| C3 | C4 | C5 | 120.5° | 120.4° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| FE3 | O21 | C19 | 119.1° | 106.6° |
| C4 | C5 | C6 | 120.4° | 121.9° |
| C5 | C4 | H4 | 119.8° | 119.7° |
| C4 | C5 | H5 | 119.8° | 118.8° |
| C5 | C6 | C12 | 115.4° | 122.7° |
| C6 | C5 | H5 | 119.8° | 119.3° |
| C13 | C14 | C15 | 117.5° | 118.0° |
| C14 | C13 | H13 | 111.2° | 110.9° |
| C14 | C13 | H13A | 111.3° | 109.9° |
| C13 | C14 | H14 | 98.7° | 108.6° |
| C15 | C14 | H14 | 111.9° | 108.2° |
| C14 | C15 | H15 | 117.5° | 108.4° |
| C16 | C17 | C19 | 105.8° | 110.2° |
| C17 | C16 | H16 | 109.7° | 110.7° |
| C17 | C16 | H16A | 109.7° | 111.8° |
| C16 | C17 | H17 | 108.6° | 107.1° |
| C17 | C19 | O20 | 123.3° | 117.3° |
| C17 | C19 | O21 | 112.3° | 117.1° |
| C19 | C17 | H17 | 116.8° | 109.3° |
| O20 | C19 | O21 | 124.3° | 125.7° |
| H13 | C13 | H13A | 107.6° | 107.9° |
| H16 | C16 | H16A | 109.3° | 109.1° |
| H18 | C18 | H18A | 109.5° | 109.3° |
| H18 | C18 | H18B | 109.5° | 109.1° |
| H18A | C18 | H18B | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 178.4° | 176.9° |
| C1 | O1 | FE3 | N1 | 27.6° | 58.8° |
| O1 | C1 | C2 | C3 | 178.6° | 179.1° |
| C1 | O1 | FE3 | N2 | 73.5° | 85.2° |
| C1 | O1 | FE3 | O21 | 108.9° | 164.6° |
| O1 | C1 | C6 | C5 | 178.3° | 179.8° |
| O1 | C1 | C6 | C12 | 1.0° | 3.8° |
| O1 | C1 | C2 | H2 | 1.4° | 1.5° |
| C2 | C1 | O1 | FE3 | 158.4° | 132.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.0° | 0.6° |
| C2 | C1 | C6 | C5 | 0.0° | 3.1° |
| C2 | C1 | C6 | C12 | 179.3° | 179.5° |
| C1 | C2 | C3 | H3 | 179.9° | 179.3° |
| C1 | C6 | C12 | N1 | 6.3° | 14.8° |
| C6 | C1 | O1 | FE3 | 20.0° | 50.4° |
| C1 | C6 | C12 | S1 | 175.9° | 161.9° |
| C6 | C1 | C2 | C3 | 0.2° | 2.2° |
| C1 | C6 | C5 | C4 | 0.3° | 2.5° |
| C1 | C6 | C5 | C12 | 179.4° | 176.3° |
| C6 | C1 | C2 | H2 | 179.8° | 178.4° |
| C1 | C6 | C5 | H5 | 179.7° | 178.5° |
| FE3 | N1 | C12 | C14 | 174.1° | 171.4° |
| N1 | FE3 | O1 | N2 | 45.8° | 26.4° |
| N1 | FE3 | O1 | O21 | 81.3° | 105.8° |
| FE3 | N1 | C12 | S1 | 167.5° | 167.9° |
| N1 | FE3 | N2 | O21 | 85.4° | 109.5° |
| N1 | FE3 | N2 | C15 | 24.4° | 2.6° |
| N1 | FE3 | N2 | C17 | 112.1° | 126.1° |
| N1 | FE3 | N2 | C18 | 137.8° | 118.0° |
| FE3 | N1 | C12 | C6 | 10.4° | 15.2° |
| FE3 | N1 | C14 | C13 | 168.4° | 163.0° |
| FE3 | N1 | C14 | C15 | 42.5° | 35.9° |
| N1 | FE3 | O21 | C19 | 79.3° | 110.0° |
| FE3 | N1 | C14 | H14 | 78.3° | 79.5° |
| C12 | N1 | FE3 | O1 | 22.6° | 42.3° |
| N1 | C12 | S1 | C6 | 178.0° | 177.0° |
| N1 | C12 | S1 | C13 | 11.2° | 2.2° |
| C12 | N1 | FE3 | N2 | 173.3° | 148.3° |
| C12 | N1 | FE3 | O21 | 107.9° | 135.9° |
| N1 | C12 | C6 | C5 | 173.0° | 161.4° |
| C12 | N1 | C14 | C13 | 17.7° | 8.7° |
| C12 | N1 | C14 | C15 | 143.5° | 135.7° |
| C12 | N1 | C14 | H14 | 95.6° | 108.8° |
| C14 | N1 | FE3 | O1 | 150.8° | 146.7° |
| C14 | N1 | C12 | S1 | 18.5° | 3.6° |
| N1 | C14 | C13 | S1 | 8.6° | 9.6° |
| C14 | N1 | FE3 | N2 | 13.3° | 22.7° |
| N1 | C14 | C15 | N2 | 50.0° | 30.7° |
| N1 | C14 | C15 | S2 | 164.9° | 150.6° |
| C14 | N1 | FE3 | O21 | 65.5° | 53.1° |
| C14 | N1 | C12 | C6 | 163.6° | 173.3° |
| N1 | C14 | C13 | C15 | 115.8° | 119.4° |
| N1 | C14 | C13 | H14 | 123.8° | 117.1° |
| N1 | C14 | C15 | H14 | 124.1° | 115.3° |
| N1 | C14 | C13 | H13 | 128.6° | 111.1° |
| N1 | C14 | C13 | H13A | 111.4° | 129.7° |
| N1 | C14 | C15 | H15 | 74.8° | 92.9° |
| O1 | FE3 | N2 | O21 | 36.4° | 82.5° |
| O1 | FE3 | N2 | C15 | 73.4° | 24.4° |
| O1 | FE3 | N2 | C17 | 63.1° | 99.1° |
| O1 | FE3 | N2 | C18 | 173.2° | 145.0° |
| O1 | FE3 | O21 | C19 | 174.0° | 166.3° |
| S1 | C12 | C6 | C5 | 4.7° | 21.9° |
| C12 | S1 | C13 | C14 | 0.8° | 6.8° |
| C12 | S1 | C13 | H13 | 119.2° | 114.5° |
| C12 | S1 | C13 | H13A | 120.8° | 126.9° |
| C13 | S1 | C12 | C6 | 170.8° | 179.2° |
| S1 | C13 | C14 | H13 | 120.0° | 120.6° |
| S1 | C13 | C14 | H13A | 120.0° | 120.1° |
| S1 | C13 | C14 | C15 | 124.4° | 129.0° |
| S1 | C13 | H13 | H13A | 122.1° | 119.8° |
| S1 | C13 | C14 | H14 | 115.2° | 107.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| FE3 | N2 | C15 | C17 | 138.7° | 119.1° |
| FE3 | N2 | C15 | C18 | 98.0° | 107.6° |
| FE3 | N2 | C17 | C18 | 95.3° | 102.0° |
| FE3 | N2 | C15 | S2 | 164.1° | 138.1° |
| FE3 | N2 | C15 | C14 | 50.3° | 15.7° |
| FE3 | N2 | C17 | C16 | 152.0° | 118.8° |
| FE3 | N2 | C17 | C19 | 39.2° | 2.8° |
| N2 | FE3 | O21 | C19 | 6.5° | 37.2° |
| FE3 | N2 | C15 | H15 | 75.3° | 106.8° |
| FE3 | N2 | C17 | H17 | 86.5° | 123.0° |
| FE3 | N2 | C18 | H18 | 180.0° | 178.0° |
| FE3 | N2 | C18 | H18A | 60.0° | 57.5° |
| FE3 | N2 | C18 | H18B | 60.0° | 62.0° |
| C15 | N2 | C17 | C18 | 124.8° | 134.4° |
| N2 | C15 | S2 | C14 | 106.1° | 124.5° |
| N2 | C15 | S2 | H15 | 126.7° | 117.8° |
| N2 | C15 | S2 | C16 | 25.2° | 30.4° |
| C15 | N2 | FE3 | O21 | 109.8° | 106.9° |
| N2 | C15 | C14 | C13 | 172.7° | 151.6° |
| N2 | C15 | C14 | H15 | 124.8° | 123.6° |
| C15 | N2 | C17 | C16 | 12.1° | 4.8° |
| C15 | N2 | C17 | C19 | 100.7° | 126.4° |
| N2 | C15 | C14 | H14 | 74.1° | 84.6° |
| C15 | N2 | C17 | H17 | 133.6° | 113.4° |
| C15 | N2 | C18 | H18 | 60.3° | 63.6° |
| C15 | N2 | C18 | H18A | 59.7° | 175.9° |
| C15 | N2 | C18 | H18B | 179.7° | 56.4° |
| C17 | N2 | C15 | S2 | 25.4° | 19.0° |
| N2 | C17 | C16 | S2 | 6.4° | 26.7° |
| C17 | N2 | FE3 | O21 | 26.7° | 16.6° |
| C17 | N2 | C15 | C14 | 88.4° | 103.4° |
| N2 | C17 | C16 | C19 | 110.8° | 121.0° |
| N2 | C17 | C16 | H17 | 123.1° | 120.2° |
| N2 | C17 | C19 | H17 | 122.1° | 120.8° |
| N2 | C17 | C19 | O20 | 145.7° | 142.5° |
| N2 | C17 | C19 | O21 | 31.9° | 37.5° |
| C17 | N2 | C15 | H15 | 146.0° | 134.1° |
| N2 | C17 | C16 | H16 | 113.6° | 145.6° |
| N2 | C17 | C16 | H16A | 126.4° | 92.6° |
| C17 | N2 | C18 | H18 | 63.5° | 69.4° |
| C17 | N2 | C18 | H18A | 176.5° | 51.1° |
| C17 | N2 | C18 | H18B | 56.5° | 170.6° |
| C18 | N2 | C15 | S2 | 97.9° | 114.3° |
| C18 | N2 | FE3 | O21 | 136.8° | 132.5° |
| C18 | N2 | C15 | C14 | 148.3° | 123.3° |
| C18 | N2 | C17 | C16 | 112.7° | 139.2° |
| C18 | N2 | C17 | C19 | 134.5° | 99.2° |
| C18 | N2 | C15 | H15 | 22.7° | 0.8° |
| C18 | N2 | C17 | H17 | 8.9° | 21.0° |
| N2 | C18 | H18 | H18A | 120.0° | 120.9° |
| N2 | C18 | H18 | H18B | 119.9° | 120.4° |
| N2 | C18 | H18A | H18B | 120.0° | 120.1° |
| S2 | C15 | C14 | C13 | 72.4° | 88.5° |
| S2 | C15 | C14 | H15 | 120.3° | 116.5° |
| C15 | S2 | C16 | C17 | 17.4° | 32.6° |
| S2 | C15 | C14 | H14 | 40.8° | 35.3° |
| C15 | S2 | C16 | H16 | 102.6° | 151.9° |
| C15 | S2 | C16 | H16A | 137.4° | 87.9° |
| C16 | S2 | C15 | C14 | 80.9° | 94.1° |
| S2 | C16 | C17 | H16 | 120.0° | 118.9° |
| S2 | C16 | C17 | H16A | 120.0° | 119.3° |
| S2 | C16 | C17 | C19 | 117.2° | 147.7° |
| C16 | S2 | C15 | H15 | 151.9° | 148.2° |
| S2 | C16 | H16 | H16A | 120.2° | 120.7° |
| S2 | C16 | C17 | H17 | 116.8° | 93.5° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 1.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| FE3 | O21 | C19 | C17 | 14.3° | 52.5° |
| FE3 | O21 | C19 | O20 | 163.3° | 127.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.0° |
| C4 | C5 | C6 | C12 | 179.7° | 178.8° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C6 | C5 | C4 | H4 | 179.6° | 179.0° |
| C12 | C6 | C5 | H5 | 0.3° | 2.2° |
| C13 | C14 | C15 | H14 | 113.2° | 123.7° |
| C14 | C13 | H13 | H13A | 122.1° | 120.4° |
| C13 | C14 | C15 | H15 | 47.9° | 28.1° |
| C15 | C14 | C13 | H13 | 115.6° | 8.3° |
| C15 | C14 | C13 | H13A | 4.4° | 110.9° |
| C16 | C17 | C19 | H17 | 120.8° | 117.5° |
| C16 | C17 | C19 | O20 | 28.7° | 95.8° |
| C16 | C17 | C19 | O21 | 148.9° | 84.2° |
| C17 | C16 | H16 | H16A | 120.2° | 123.4° |
| C17 | C19 | O20 | O21 | 177.3° | 180.0° |
| C19 | C17 | C16 | H16 | 2.8° | 93.4° |
| C19 | C17 | C16 | H16A | 122.8° | 28.4° |
| O20 | C19 | C17 | H17 | 92.2° | 21.7° |
| O21 | C19 | C17 | H17 | 90.3° | 158.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H13 | C13 | C14 | H14 | 4.8° | 131.8° |
| H13A | C13 | C14 | H14 | 124.8° | 12.6° |
| H14 | C14 | C15 | H15 | 161.1° | 151.8° |
| H16 | C16 | C17 | H17 | 123.2° | 25.4° |
| H16A | C16 | C17 | H17 | 3.2° | 147.2° |
| H18 | C18 | H18A | H18B | 120.0° | 119.0° |
