IIM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FD3 | CD3 | sing | 1.35Å | 1.36Å | |
| CD4 | CD3 | doub | 1.39Å | 1.37Å | Aromatic |
| CD4 | CD5 | sing | 1.38Å | 1.38Å | Aromatic |
| CD3 | CD2 | sing | 1.39Å | 1.37Å | Aromatic |
| CD5 | CD6 | doub | 1.39Å | 1.39Å | Aromatic |
| CD2 | CD1 | doub | 1.38Å | 1.38Å | Aromatic |
| CD6 | CD1 | sing | 1.39Å | 1.39Å | Aromatic |
| CD6 | CC4 | sing | 1.48Å | 1.45Å | |
| CC4 | NC3 | sing | 1.34Å | 1.38Å | Aromatic |
| CC4 | CC5 | doub | 1.39Å | 1.36Å | Aromatic |
| NC3 | CC2 | doub | 1.31Å | 1.33Å | Aromatic |
| CB3 | CB2 | doub | 1.38Å | 1.37Å | Aromatic |
| CB3 | CB4 | sing | 1.40Å | 1.38Å | Aromatic |
| CA1 | CA2 | doub | 1.38Å | 1.38Å | Aromatic |
| CA1 | CA6 | sing | 1.40Å | 1.38Å | Aromatic |
| CB2 | NB1 | sing | 1.32Å | 1.34Å | Aromatic |
| CC5 | CB4 | sing | 1.47Å | 1.44Å | |
| CC5 | NC1 | sing | 1.38Å | 1.36Å | Aromatic |
| CA2 | CA3 | sing | 1.38Å | 1.39Å | Aromatic |
| CC2 | CA6 | sing | 1.48Å | 1.43Å | |
| CC2 | NC1 | sing | 1.36Å | 1.34Å | Aromatic |
| CB4 | CB5 | doub | 1.40Å | 1.38Å | Aromatic |
| CA6 | CA5 | doub | 1.40Å | 1.39Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.68Å | |
| NB1 | CB6 | doub | 1.32Å | 1.34Å | Aromatic |
| CA3 | S1 | sing | 1.76Å | 1.80Å | |
| CA3 | CA4 | doub | 1.38Å | 1.38Å | Aromatic |
| CB5 | CB6 | sing | 1.38Å | 1.37Å | Aromatic |
| CA5 | CA4 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C1 | sing | 1.81Å | 1.81Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| CA1 | H5 | sing | 1.08Å | 1.08Å | |
| CA2 | H6 | sing | 1.08Å | 1.08Å | |
| CA4 | H7 | sing | 1.08Å | 1.08Å | |
| CA5 | H8 | sing | 1.08Å | 1.08Å | |
| CB2 | H9 | sing | 1.08Å | 1.08Å | |
| CB3 | H10 | sing | 1.08Å | 1.08Å | |
| CB5 | H11 | sing | 1.08Å | 1.08Å | |
| CB6 | H12 | sing | 1.08Å | 1.08Å | |
| NC1 | H13 | sing | 0.97Å | 1.00Å | |
| CD1 | H15 | sing | 1.08Å | 1.08Å | |
| CD2 | H16 | sing | 1.08Å | 1.08Å | |
| CD4 | H17 | sing | 1.08Å | 1.08Å | |
| CD5 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FD3 | CD3 | CD4 | 118.2° | 119.9° |
| FD3 | CD3 | CD2 | 118.4° | 119.9° |
| CD3 | CD4 | CD5 | 118.2° | 120.1° |
| CD4 | CD3 | CD2 | 123.4° | 120.2° |
| CD3 | CD4 | H17 | 120.9° | 120.0° |
| CD4 | CD5 | CD6 | 120.1° | 119.9° |
| CD5 | CD4 | H17 | 120.9° | 120.0° |
| CD4 | CD5 | H18 | 119.9° | 120.0° |
| CD3 | CD2 | CD1 | 118.2° | 120.1° |
| CD3 | CD2 | H16 | 120.9° | 119.9° |
| CD5 | CD6 | CD1 | 120.1° | 119.8° |
| CD5 | CD6 | CC4 | 117.7° | 120.1° |
| CD6 | CD5 | H18 | 120.0° | 120.1° |
| CD2 | CD1 | CD6 | 119.8° | 119.9° |
| CD2 | CD1 | H15 | 120.1° | 120.1° |
| CD1 | CD2 | H16 | 120.9° | 119.9° |
| CD1 | CD6 | CC4 | 121.7° | 120.1° |
| CD6 | CD1 | H15 | 120.1° | 120.0° |
| CD6 | CC4 | NC3 | 122.3° | 126.2° |
| CD6 | CC4 | CC5 | 127.6° | 126.1° |
| NC3 | CC4 | CC5 | 109.9° | 107.7° |
| CC4 | NC3 | CC2 | 104.1° | 109.6° |
| CC4 | CC5 | CB4 | 135.2° | 126.8° |
| CC4 | CC5 | NC1 | 106.5° | 106.4° |
| NC3 | CC2 | CA6 | 125.1° | 125.4° |
| NC3 | CC2 | NC1 | 112.3° | 109.1° |
| CB2 | CB3 | CB4 | 118.3° | 119.0° |
| CB3 | CB2 | NB1 | 123.5° | 120.9° |
| CB3 | CB2 | H9 | 118.3° | 119.5° |
| CB2 | CB3 | H10 | 120.9° | 120.5° |
| CB3 | CB4 | CC5 | 121.1° | 121.0° |
| CB3 | CB4 | CB5 | 119.2° | 118.1° |
| CB4 | CB3 | H10 | 120.9° | 120.5° |
| CA2 | CA1 | CA6 | 119.9° | 119.9° |
| CA1 | CA2 | CA3 | 119.5° | 120.1° |
| CA2 | CA1 | H5 | 120.0° | 120.0° |
| CA1 | CA2 | H6 | 120.3° | 119.9° |
| CA1 | CA6 | CC2 | 118.0° | 120.2° |
| CA1 | CA6 | CA5 | 120.3° | 119.7° |
| CA6 | CA1 | H5 | 120.1° | 120.1° |
| CB2 | NB1 | CB6 | 117.2° | 122.1° |
| NB1 | CB2 | H9 | 118.3° | 119.5° |
| CB4 | CC5 | NC1 | 118.3° | 126.8° |
| CC5 | CB4 | CB5 | 119.4° | 120.9° |
| CC5 | NC1 | CC2 | 106.9° | 107.1° |
| CC5 | NC1 | H13 | 126.5° | 126.4° |
| CA2 | CA3 | S1 | 120.8° | 119.9° |
| CA2 | CA3 | CA4 | 120.8° | 120.3° |
| CA3 | CA2 | H6 | 120.2° | 120.0° |
| CA6 | CC2 | NC1 | 122.1° | 125.4° |
| CC2 | CA6 | CA5 | 121.3° | 120.1° |
| CC2 | NC1 | H13 | 126.5° | 126.4° |
| CB4 | CB5 | CB6 | 118.7° | 119.0° |
| CB4 | CB5 | H11 | 120.6° | 120.5° |
| CA6 | CA5 | CA4 | 119.9° | 119.9° |
| CA6 | CA5 | H8 | 120.1° | 120.1° |
| O2 | S1 | CA3 | 113.2° | 103.0° |
| O2 | S1 | C1 | 115.6° | 109.5° |
| NB1 | CB6 | CB5 | 123.2° | 120.9° |
| NB1 | CB6 | H12 | 118.4° | 119.5° |
| S1 | CA3 | CA4 | 118.2° | 119.9° |
| CA3 | S1 | C1 | 116.4° | 103.0° |
| CA3 | CA4 | CA5 | 119.5° | 120.1° |
| CA3 | CA4 | H7 | 120.3° | 119.9° |
| CB6 | CB5 | H11 | 120.6° | 120.5° |
| CB5 | CB6 | H12 | 118.4° | 119.6° |
| CA5 | CA4 | H7 | 120.3° | 119.9° |
| CA4 | CA5 | H8 | 120.1° | 120.0° |
| S1 | C1 | H2 | 109.5° | 109.5° |
| S1 | C1 | H3 | 109.4° | 109.5° |
| S1 | C1 | H4 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FD3 | CD3 | CD4 | CD2 | 179.9° | 179.9° |
| FD3 | CD3 | CD4 | CD5 | 179.4° | 180.0° |
| FD3 | CD3 | CD2 | CD1 | 179.5° | 180.0° |
| FD3 | CD3 | CD2 | H16 | 0.5° | 0.1° |
| FD3 | CD3 | CD4 | H17 | 0.6° | 0.1° |
| CD3 | CD4 | CD5 | H17 | 180.0° | 180.0° |
| CD3 | CD4 | CD5 | CD6 | 2.4° | 0.2° |
| CD4 | CD3 | CD2 | CD1 | 0.7° | 0.1° |
| CD4 | CD3 | CD2 | H16 | 179.3° | 180.0° |
| CD3 | CD4 | CD5 | H18 | 177.7° | 179.9° |
| CD5 | CD4 | CD3 | CD2 | 0.7° | 0.0° |
| CD4 | CD5 | CD6 | H18 | 180.0° | 179.9° |
| CD4 | CD5 | CD6 | CD1 | 4.0° | 0.5° |
| CD4 | CD5 | CD6 | CC4 | 177.0° | 180.0° |
| CD3 | CD2 | CD1 | H16 | 180.0° | 179.9° |
| CD3 | CD2 | CD1 | CD6 | 2.3° | 0.3° |
| CD3 | CD2 | CD1 | H15 | 177.7° | 179.9° |
| CD2 | CD3 | CD4 | H17 | 179.3° | 180.0° |
| CD5 | CD6 | CD1 | CD2 | 4.0° | 0.5° |
| CD5 | CD6 | CD1 | CC4 | 172.7° | 179.5° |
| CD5 | CD6 | CC4 | NC3 | 45.6° | 35.1° |
| CD5 | CD6 | CC4 | CC5 | 128.7° | 145.3° |
| CD5 | CD6 | CD1 | H15 | 176.0° | 179.7° |
| CD6 | CD5 | CD4 | H17 | 177.6° | 179.8° |
| CD2 | CD1 | CD6 | H15 | 180.0° | 179.8° |
| CD2 | CD1 | CD6 | CC4 | 176.7° | 180.0° |
| CD1 | CD6 | CC4 | NC3 | 141.6° | 144.5° |
| CD1 | CD6 | CC4 | CC5 | 44.2° | 35.2° |
| CD6 | CD1 | CD2 | H16 | 177.7° | 179.8° |
| CD1 | CD6 | CD5 | H18 | 176.0° | 179.7° |
| CD6 | CC4 | NC3 | CC5 | 175.2° | 179.7° |
| CD6 | CC4 | NC3 | CC2 | 178.8° | 180.0° |
| CD6 | CC4 | CC5 | CB4 | 2.3° | 0.3° |
| CD6 | CC4 | CC5 | NC1 | 176.1° | 179.9° |
| CC4 | CD6 | CD1 | H15 | 3.3° | 0.2° |
| CC4 | CD6 | CD5 | H18 | 3.0° | 0.1° |
| NC3 | CC4 | CC5 | CB4 | 177.2° | 180.0° |
| NC3 | CC4 | CC5 | NC1 | 1.3° | 0.4° |
| CC4 | NC3 | CC2 | CA6 | 177.0° | 179.9° |
| CC4 | NC3 | CC2 | NC1 | 4.8° | 0.0° |
| CC5 | CC4 | NC3 | CC2 | 3.6° | 0.3° |
| CC4 | CC5 | CB4 | CB3 | 41.9° | 135.0° |
| CC4 | CC5 | CB4 | NC1 | 178.3° | 179.6° |
| CC4 | CC5 | NC1 | CC2 | 1.6° | 0.3° |
| CC4 | CC5 | CB4 | CB5 | 144.3° | 45.1° |
| CC4 | CC5 | NC1 | H13 | 178.4° | 179.8° |
| NC3 | CC2 | CA6 | CA1 | 10.6° | 0.1° |
| NC3 | CC2 | NC1 | CC5 | 4.1° | 0.2° |
| NC3 | CC2 | CA6 | NC1 | 171.5° | 180.0° |
| NC3 | CC2 | CA6 | CA5 | 176.4° | 180.0° |
| NC3 | CC2 | NC1 | H13 | 175.9° | 180.0° |
| CB2 | CB3 | CB4 | H10 | 180.0° | 180.0° |
| CB3 | CB2 | NB1 | H9 | 180.0° | 179.9° |
| CB2 | CB3 | CB4 | CC5 | 176.5° | 180.0° |
| CB2 | CB3 | CB4 | CB5 | 2.7° | 0.0° |
| CB3 | CB2 | NB1 | CB6 | 0.4° | 0.1° |
| CB4 | CB3 | CB2 | NB1 | 1.2° | 0.1° |
| CB3 | CB4 | CC5 | CB5 | 173.8° | 179.9° |
| CB3 | CB4 | CC5 | NC1 | 136.4° | 45.4° |
| CB3 | CB4 | CB5 | CB6 | 2.6° | 0.1° |
| CB4 | CB3 | CB2 | H9 | 178.8° | 180.0° |
| CB3 | CB4 | CB5 | H11 | 177.4° | 180.0° |
| CA2 | CA1 | CA6 | H5 | 180.0° | 179.8° |
| CA1 | CA2 | CA3 | H6 | 180.0° | 179.9° |
| CA2 | CA1 | CA6 | CC2 | 177.0° | 179.9° |
| CA2 | CA1 | CA6 | CA5 | 3.9° | 0.0° |
| CA1 | CA2 | CA3 | S1 | 176.5° | 179.9° |
| CA1 | CA2 | CA3 | CA4 | 2.3° | 0.1° |
| CA6 | CA1 | CA2 | CA3 | 1.0° | 0.0° |
| CA1 | CA6 | CC2 | CA5 | 173.0° | 179.9° |
| CA1 | CA6 | CC2 | NC1 | 160.9° | 180.0° |
| CA1 | CA6 | CA5 | CA4 | 3.6° | 0.0° |
| CA6 | CA1 | CA2 | H6 | 179.0° | 180.0° |
| CA1 | CA6 | CA5 | H8 | 176.4° | 180.0° |
| CB2 | NB1 | CB6 | CB5 | 0.5° | 0.1° |
| NB1 | CB2 | CB3 | H10 | 178.8° | 179.9° |
| CB2 | NB1 | CB6 | H12 | 179.5° | 179.9° |
| CB4 | CC5 | NC1 | CC2 | 179.6° | 180.0° |
| CC5 | CB4 | CB5 | CB6 | 176.6° | 180.0° |
| CC5 | CB4 | CB3 | H10 | 3.5° | 0.0° |
| CC5 | CB4 | CB5 | H11 | 3.4° | 0.0° |
| CB4 | CC5 | NC1 | H13 | 0.4° | 0.2° |
| CC5 | NC1 | CC2 | CA6 | 176.6° | 179.8° |
| CC5 | NC1 | CC2 | H13 | 180.0° | 179.8° |
| NC1 | CC5 | CB4 | CB5 | 37.4° | 134.6° |
| CA2 | CA3 | S1 | O2 | 0.7° | 23.9° |
| CA2 | CA3 | S1 | CA4 | 174.4° | 180.0° |
| CA2 | CA3 | CA4 | CA5 | 2.7° | 0.0° |
| CA2 | CA3 | S1 | C1 | 138.1° | 90.0° |
| CA3 | CA2 | CA1 | H5 | 179.0° | 179.8° |
| CA2 | CA3 | CA4 | H7 | 177.4° | 180.0° |
| CC2 | CA6 | CA5 | CA4 | 176.4° | 180.0° |
| CC2 | CA6 | CA1 | H5 | 3.0° | 0.3° |
| CC2 | CA6 | CA5 | H8 | 3.5° | 0.1° |
| CA6 | CC2 | NC1 | H13 | 3.4° | 0.0° |
| NC1 | CC2 | CA6 | CA5 | 12.1° | 0.0° |
| CB4 | CB5 | CB6 | NB1 | 1.0° | 0.1° |
| CB4 | CB5 | CB6 | H11 | 180.0° | 180.0° |
| CB5 | CB4 | CB3 | H10 | 177.3° | 179.9° |
| CB4 | CB5 | CB6 | H12 | 179.0° | 179.9° |
| CA6 | CA5 | CA4 | CA3 | 0.3° | 0.0° |
| CA6 | CA5 | CA4 | H8 | 180.0° | 179.9° |
| CA5 | CA6 | CA1 | H5 | 176.1° | 179.8° |
| CA6 | CA5 | CA4 | H7 | 179.7° | 180.0° |
| O2 | S1 | CA3 | C1 | 137.4° | 113.9° |
| O2 | S1 | CA3 | CA4 | 175.1° | 156.1° |
| O2 | S1 | C1 | H2 | 0.0° | 49.1° |
| O2 | S1 | C1 | H3 | 120.0° | 169.0° |
| O2 | S1 | C1 | H4 | 120.0° | 70.9° |
| NB1 | CB6 | CB5 | H12 | 180.0° | 180.0° |
| CB6 | NB1 | CB2 | H9 | 179.6° | 180.0° |
| NB1 | CB6 | CB5 | H11 | 179.0° | 179.9° |
| S1 | CA3 | CA4 | CA5 | 177.0° | 180.0° |
| CA3 | S1 | C1 | H2 | 136.4° | 60.0° |
| CA3 | S1 | C1 | H3 | 16.4° | 60.0° |
| CA3 | S1 | C1 | H4 | 103.6° | 180.0° |
| S1 | CA3 | CA2 | H6 | 3.5° | 0.0° |
| S1 | CA3 | CA4 | H7 | 3.0° | 0.0° |
| CA3 | CA4 | CA5 | H7 | 180.0° | 180.0° |
| CA4 | CA3 | S1 | C1 | 47.5° | 90.0° |
| CA4 | CA3 | CA2 | H6 | 177.7° | 180.0° |
| CA3 | CA4 | CA5 | H8 | 179.7° | 180.0° |
| S1 | C1 | H2 | H3 | 120.0° | 120.0° |
| S1 | C1 | H2 | H4 | 120.0° | 120.0° |
| S1 | C1 | H3 | H4 | 120.0° | 120.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H5 | CA1 | CA2 | H6 | 1.0° | 0.2° |
| H7 | CA4 | CA5 | H8 | 0.3° | 0.0° |
| H9 | CB2 | CB3 | H10 | 1.2° | 0.0° |
| H11 | CB5 | CB6 | H12 | 1.0° | 0.0° |
| H15 | CD1 | CD2 | H16 | 2.3° | 0.0° |
| H17 | CD4 | CD5 | H18 | 2.3° | 0.1° |
