EFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.24Å | |
| S1 | C8 | sing | 1.81Å | 1.84Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C7 | C9 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | C5 | sing | 1.53Å | 1.54Å | |
| N1 | C3 | sing | 1.47Å | 1.49Å | |
| C5 | C10 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | O2 | doub | 1.21Å | 1.25Å | |
| C11 | N2 | sing | 1.35Å | 1.32Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| S1 | H20 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C7 | 118.9° | 120.0° |
| O1 | C6 | N1 | 121.2° | 120.0° |
| S1 | C8 | C7 | 113.8° | 109.5° |
| S1 | C8 | H5 | 108.4° | 109.5° |
| S1 | C8 | H6 | 108.4° | 109.5° |
| C8 | S1 | H20 | 102.0° | 103.0° |
| C8 | C7 | C6 | 112.1° | 109.5° |
| C8 | C7 | C9 | 107.1° | 109.5° |
| C8 | C7 | H4 | 110.0° | 109.5° |
| C7 | C8 | H5 | 108.3° | 109.4° |
| C7 | C8 | H6 | 108.4° | 109.4° |
| C7 | C6 | N1 | 119.8° | 120.0° |
| C6 | C7 | C9 | 106.9° | 109.5° |
| C6 | C7 | H4 | 110.3° | 109.5° |
| C6 | N1 | C2 | 121.0° | 120.6° |
| C6 | N1 | C3 | 126.2° | 120.6° |
| C9 | C7 | H4 | 110.4° | 109.5° |
| C7 | C9 | H15 | 109.5° | 109.5° |
| C7 | C9 | H16 | 109.5° | 109.5° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| C1 | C2 | N1 | 110.6° | 108.8° |
| C2 | C1 | C5 | 108.9° | 109.1° |
| C2 | C1 | H9 | 109.6° | 109.8° |
| C2 | C1 | H10 | 109.6° | 109.5° |
| C1 | C2 | H11 | 109.2° | 109.6° |
| C1 | C2 | H12 | 109.2° | 109.5° |
| C2 | N1 | C3 | 112.5° | 118.7° |
| N1 | C2 | H11 | 109.2° | 109.6° |
| N1 | C2 | H12 | 109.2° | 109.6° |
| C1 | C5 | C10 | 108.6° | 109.3° |
| C1 | C5 | C4 | 106.6° | 109.3° |
| C1 | C5 | H3 | 110.5° | 109.8° |
| C5 | C1 | H9 | 109.6° | 109.5° |
| C5 | C1 | H10 | 109.6° | 109.4° |
| N1 | C3 | C4 | 109.2° | 108.8° |
| N1 | C3 | H13 | 109.5° | 109.6° |
| N1 | C3 | H14 | 109.5° | 109.6° |
| C10 | C5 | C4 | 110.3° | 109.5° |
| C5 | C10 | C11 | 112.7° | 109.5° |
| C10 | C5 | H3 | 110.5° | 109.5° |
| C5 | C10 | H7 | 108.6° | 109.4° |
| C5 | C10 | H8 | 108.6° | 109.5° |
| C5 | C4 | C3 | 109.7° | 109.3° |
| C5 | C4 | H1 | 109.4° | 109.5° |
| C5 | C4 | H2 | 109.4° | 109.5° |
| C4 | C5 | H3 | 110.3° | 109.5° |
| C3 | C4 | H1 | 109.4° | 109.5° |
| C3 | C4 | H2 | 109.4° | 109.5° |
| C4 | C3 | H13 | 109.5° | 109.6° |
| C4 | C3 | H14 | 109.5° | 109.6° |
| C10 | C11 | O2 | 122.6° | 120.0° |
| C10 | C11 | N2 | 114.4° | 120.0° |
| C11 | C10 | H7 | 108.7° | 109.5° |
| C11 | C10 | H8 | 108.7° | 109.5° |
| O2 | C11 | N2 | 123.0° | 120.0° |
| C11 | N2 | H18 | 120.0° | 120.0° |
| C11 | N2 | H19 | 120.0° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.6° |
| H11 | C2 | H12 | 109.5° | 109.7° |
| H13 | C3 | H14 | 109.5° | 109.7° |
| H15 | C9 | H16 | 109.4° | 109.5° |
| H15 | C9 | H17 | 109.4° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.4° |
| H18 | N2 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C7 | C8 | 52.2° | 19.7° |
| O1 | C6 | C7 | N1 | 177.3° | 179.9° |
| O1 | C6 | C7 | C9 | 64.8° | 100.3° |
| O1 | C6 | N1 | C2 | 4.3° | 5.1° |
| O1 | C6 | N1 | C3 | 177.1° | 174.7° |
| O1 | C6 | C7 | H4 | 175.1° | 139.7° |
| S1 | C8 | C7 | H5 | 120.6° | 120.0° |
| S1 | C8 | C7 | H6 | 120.7° | 120.0° |
| S1 | C8 | C7 | C6 | 66.2° | 175.0° |
| S1 | C8 | C7 | C9 | 176.9° | 65.0° |
| S1 | C8 | C7 | H4 | 56.9° | 55.0° |
| S1 | C8 | H5 | H6 | 118.1° | 120.1° |
| C8 | C7 | C6 | C9 | 117.0° | 120.0° |
| C8 | C7 | C6 | H4 | 122.9° | 120.0° |
| C8 | C7 | C6 | N1 | 130.5° | 160.3° |
| C8 | C7 | C9 | H4 | 119.7° | 120.0° |
| C7 | C8 | H5 | H6 | 118.0° | 119.9° |
| C8 | C7 | C9 | H15 | 180.0° | 173.7° |
| C8 | C7 | C9 | H16 | 60.0° | 66.2° |
| C8 | C7 | C9 | H17 | 60.0° | 53.7° |
| C7 | C8 | S1 | H20 | 180.0° | 180.0° |
| C6 | C7 | C9 | H4 | 120.0° | 120.0° |
| C7 | C6 | N1 | C2 | 172.9° | 174.9° |
| C7 | C6 | N1 | C3 | 0.1° | 5.4° |
| C6 | C7 | C8 | H5 | 173.2° | 55.0° |
| C6 | C7 | C8 | H6 | 54.5° | 65.0° |
| C6 | C7 | C9 | H15 | 59.7° | 53.7° |
| C6 | C7 | C9 | H16 | 179.7° | 173.7° |
| C6 | C7 | C9 | H17 | 60.3° | 66.3° |
| N1 | C6 | C7 | C9 | 112.5° | 79.6° |
| C6 | N1 | C2 | C1 | 128.5° | 126.1° |
| C6 | N1 | C2 | C3 | 173.8° | 179.8° |
| C6 | N1 | C3 | C4 | 129.4° | 126.4° |
| N1 | C6 | C7 | H4 | 7.6° | 40.4° |
| C6 | N1 | C2 | H11 | 8.3° | 114.1° |
| C6 | N1 | C2 | H12 | 111.3° | 6.4° |
| C6 | N1 | C3 | H13 | 9.4° | 6.6° |
| C6 | N1 | C3 | H14 | 110.7° | 113.9° |
| C9 | C7 | C8 | H5 | 56.2° | 175.0° |
| C9 | C7 | C8 | H6 | 62.5° | 55.0° |
| C7 | C9 | H15 | H16 | 120.0° | 120.0° |
| C7 | C9 | H15 | H17 | 120.0° | 120.0° |
| C7 | C9 | H16 | H17 | 120.0° | 120.0° |
| C1 | C2 | N1 | H11 | 120.2° | 119.8° |
| C1 | C2 | N1 | H12 | 120.2° | 119.7° |
| C2 | C1 | C5 | H9 | 119.9° | 120.2° |
| C2 | C1 | C5 | H10 | 119.9° | 119.7° |
| C1 | C2 | N1 | C3 | 57.7° | 53.7° |
| C2 | C1 | C5 | C10 | 179.9° | 178.4° |
| C2 | C1 | C5 | C4 | 61.3° | 61.9° |
| C2 | C1 | C5 | H3 | 58.5° | 58.2° |
| C2 | C1 | H9 | H10 | 120.3° | 120.3° |
| C1 | C2 | H11 | H12 | 119.5° | 120.3° |
| N1 | C2 | C1 | C5 | 59.8° | 55.1° |
| C2 | N1 | C3 | C4 | 57.2° | 53.4° |
| N1 | C2 | C1 | H9 | 179.7° | 64.9° |
| N1 | C2 | C1 | H10 | 60.1° | 174.8° |
| N1 | C2 | H11 | H12 | 119.5° | 120.4° |
| C2 | N1 | C3 | H13 | 177.2° | 173.2° |
| C2 | N1 | C3 | H14 | 62.7° | 66.3° |
| C1 | C5 | C10 | C4 | 116.4° | 119.7° |
| C1 | C5 | C10 | H3 | 121.4° | 120.3° |
| C1 | C5 | C4 | H3 | 120.0° | 120.3° |
| C1 | C5 | C4 | C3 | 62.1° | 61.7° |
| C1 | C5 | C10 | C11 | 178.4° | 65.3° |
| C1 | C5 | C4 | H1 | 177.9° | 178.4° |
| C1 | C5 | C4 | H2 | 58.0° | 58.2° |
| C1 | C5 | C10 | H7 | 57.9° | 54.7° |
| C1 | C5 | C10 | H8 | 61.1° | 174.6° |
| C5 | C1 | H9 | H10 | 120.2° | 120.0° |
| C5 | C1 | C2 | H11 | 179.9° | 64.8° |
| C5 | C1 | C2 | H12 | 60.4° | 174.8° |
| N1 | C3 | C4 | C5 | 59.6° | 54.7° |
| N1 | C3 | C4 | H13 | 119.9° | 119.7° |
| N1 | C3 | C4 | H14 | 120.0° | 119.8° |
| N1 | C3 | C4 | H1 | 179.7° | 174.6° |
| N1 | C3 | C4 | H2 | 60.4° | 65.3° |
| C3 | N1 | C2 | H11 | 177.9° | 66.1° |
| C3 | N1 | C2 | H12 | 62.5° | 173.4° |
| N1 | C3 | H13 | H14 | 120.1° | 120.4° |
| C10 | C5 | C4 | H3 | 122.4° | 120.0° |
| C10 | C5 | C4 | C3 | 179.8° | 178.6° |
| C5 | C10 | C11 | H7 | 120.5° | 119.9° |
| C5 | C10 | C11 | H8 | 120.5° | 120.0° |
| C5 | C10 | C11 | O2 | 120.3° | 0.1° |
| C5 | C10 | C11 | N2 | 59.7° | 180.0° |
| C10 | C5 | C4 | H1 | 60.2° | 58.7° |
| C10 | C5 | C4 | H2 | 59.7° | 61.4° |
| C5 | C10 | H7 | H8 | 118.5° | 120.0° |
| C10 | C5 | C1 | H9 | 59.9° | 61.5° |
| C10 | C5 | C1 | H10 | 60.2° | 58.6° |
| C5 | C4 | C3 | H1 | 120.0° | 119.9° |
| C5 | C4 | C3 | H2 | 120.0° | 120.0° |
| C4 | C5 | C10 | C11 | 65.2° | 175.0° |
| C5 | C4 | H1 | H2 | 119.9° | 120.1° |
| C4 | C5 | C10 | H7 | 174.4° | 65.0° |
| C4 | C5 | C10 | H8 | 55.3° | 55.0° |
| C4 | C5 | C1 | H9 | 178.7° | 58.3° |
| C4 | C5 | C1 | H10 | 58.6° | 178.4° |
| C5 | C4 | C3 | H13 | 179.6° | 174.4° |
| C5 | C4 | C3 | H14 | 60.3° | 65.1° |
| C3 | C4 | H1 | H2 | 119.9° | 120.1° |
| C3 | C4 | C5 | H3 | 57.9° | 58.6° |
| C4 | C3 | H13 | H14 | 120.1° | 120.3° |
| C10 | C11 | O2 | N2 | 179.9° | 180.0° |
| C11 | C10 | C5 | H3 | 57.0° | 55.0° |
| C11 | C10 | H7 | H8 | 118.6° | 120.1° |
| C10 | C11 | N2 | H18 | 179.9° | 0.1° |
| C10 | C11 | N2 | H19 | 0.1° | 179.9° |
| O2 | C11 | C10 | H7 | 119.2° | 120.0° |
| O2 | C11 | C10 | H8 | 0.1° | 120.0° |
| O2 | C11 | N2 | H18 | 0.0° | 179.9° |
| O2 | C11 | N2 | H19 | 180.0° | 0.1° |
| N2 | C11 | C10 | H7 | 60.7° | 60.0° |
| N2 | C11 | C10 | H8 | 179.8° | 60.0° |
| C11 | N2 | H18 | H19 | 180.0° | 179.8° |
| H1 | C4 | C5 | H3 | 62.2° | 61.3° |
| H1 | C4 | C3 | H13 | 60.4° | 65.7° |
| H1 | C4 | C3 | H14 | 59.7° | 54.8° |
| H2 | C4 | C5 | H3 | 177.9° | 178.5° |
| H2 | C4 | C3 | H13 | 59.6° | 54.5° |
| H2 | C4 | C3 | H14 | 179.6° | 174.9° |
| H3 | C5 | C10 | H7 | 63.4° | 175.0° |
| H3 | C5 | C10 | H8 | 177.5° | 65.0° |
| H3 | C5 | C1 | H9 | 61.5° | 178.4° |
| H3 | C5 | C1 | H10 | 178.4° | 61.5° |
| H4 | C7 | C8 | H5 | 63.8° | 65.0° |
| H4 | C7 | C8 | H6 | 177.5° | 175.0° |
| H4 | C7 | C9 | H15 | 60.3° | 66.3° |
| H4 | C7 | C9 | H16 | 59.7° | 53.7° |
| H4 | C7 | C9 | H17 | 179.7° | 173.7° |
| H5 | C8 | S1 | H20 | 59.4° | 60.1° |
| H6 | C8 | S1 | H20 | 59.4° | 60.0° |
| H9 | C1 | C2 | H11 | 60.1° | 175.2° |
| H9 | C1 | C2 | H12 | 59.5° | 54.8° |
| H10 | C1 | C2 | H11 | 60.0° | 54.9° |
| H10 | C1 | C2 | H12 | 179.7° | 65.5° |
| H15 | C9 | H16 | H17 | 119.9° | 120.0° |
