ZFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| O13 | C12 | doub | 1.21Å | 1.18Å | |
| C12 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C10 | sing | 1.40Å | 1.45Å | |
| C01 | S02 | sing | 1.81Å | 1.82Å | |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| O03 | S02 | doub | 1.42Å | 1.47Å | |
| C05 | S02 | sing | 1.76Å | 1.82Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| S02 | O04 | doub | 1.42Å | 1.47Å | |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C12 | O13 | 121.2° | 120.0° |
| C14 | C12 | N11 | 116.8° | 120.0° |
| C12 | C14 | H9 | 109.5° | 109.5° |
| C12 | C14 | H10 | 109.5° | 109.4° |
| C12 | C14 | H11 | 109.5° | 109.5° |
| O13 | C12 | N11 | 121.9° | 120.0° |
| C12 | N11 | C10 | 127.0° | 120.0° |
| C12 | N11 | H8 | 116.5° | 120.0° |
| N11 | C10 | C09 | 123.9° | 120.1° |
| N11 | C10 | C05 | 115.6° | 120.1° |
| C10 | N11 | H8 | 116.5° | 120.0° |
| C01 | S02 | O03 | 110.6° | 110.5° |
| C01 | S02 | C05 | 106.9° | 104.5° |
| C01 | S02 | O04 | 112.0° | 110.5° |
| S02 | C01 | H1 | 109.5° | 109.5° |
| S02 | C01 | H2 | 109.5° | 109.5° |
| S02 | C01 | H3 | 109.5° | 109.5° |
| C10 | C09 | C08 | 119.4° | 119.9° |
| C09 | C10 | C05 | 120.5° | 119.8° |
| C10 | C09 | H7 | 120.3° | 120.0° |
| C09 | C08 | C07 | 120.1° | 120.1° |
| C09 | C08 | H6 | 120.0° | 119.9° |
| C08 | C09 | H7 | 120.3° | 120.0° |
| C10 | C05 | S02 | 118.9° | 120.0° |
| C10 | C05 | C06 | 120.0° | 120.0° |
| C08 | C07 | C06 | 120.4° | 120.1° |
| C08 | C07 | H5 | 119.8° | 119.9° |
| C07 | C08 | H6 | 119.9° | 120.0° |
| O03 | S02 | C05 | 114.5° | 104.3° |
| O03 | S02 | O04 | 101.4° | 121.0° |
| S02 | C05 | C06 | 120.9° | 120.0° |
| C05 | S02 | O04 | 111.5° | 104.3° |
| C05 | C06 | C07 | 119.5° | 120.1° |
| C05 | C06 | H4 | 120.2° | 120.0° |
| C07 | C06 | H4 | 120.3° | 119.9° |
| C06 | C07 | H5 | 119.8° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C12 | O13 | N11 | 178.2° | 179.9° |
| C14 | C12 | N11 | C10 | 178.8° | 175.5° |
| C14 | C12 | N11 | H8 | 1.2° | 4.5° |
| C12 | C14 | H9 | H10 | 120.0° | 119.9° |
| C12 | C14 | H9 | H11 | 120.0° | 120.1° |
| C12 | C14 | H10 | H11 | 120.0° | 120.0° |
| O13 | C12 | N11 | C10 | 0.5° | 4.6° |
| O13 | C12 | N11 | H8 | 179.5° | 175.4° |
| O13 | C12 | C14 | H9 | 0.0° | 180.0° |
| O13 | C12 | C14 | H10 | 120.0° | 60.0° |
| O13 | C12 | C14 | H11 | 120.0° | 59.9° |
| C12 | N11 | C10 | H8 | 180.0° | 180.0° |
| C12 | N11 | C10 | C09 | 0.1° | 34.8° |
| C12 | N11 | C10 | C05 | 179.5° | 145.5° |
| N11 | C12 | C14 | H9 | 178.3° | 0.1° |
| N11 | C12 | C14 | H10 | 61.7° | 120.0° |
| N11 | C12 | C14 | H11 | 58.3° | 120.0° |
| N11 | C10 | C09 | C05 | 179.7° | 179.8° |
| N11 | C10 | C09 | C08 | 179.3° | 179.8° |
| N11 | C10 | C05 | S02 | 2.4° | 0.3° |
| N11 | C10 | C05 | C06 | 179.0° | 179.8° |
| N11 | C10 | C09 | H7 | 0.7° | 0.3° |
| C01 | S02 | C05 | C10 | 83.9° | 65.0° |
| C01 | S02 | O03 | C05 | 120.9° | 111.8° |
| C01 | S02 | O03 | O04 | 118.9° | 131.4° |
| C01 | S02 | C05 | O04 | 122.7° | 116.1° |
| C01 | S02 | C05 | C06 | 92.6° | 115.0° |
| S02 | C01 | H1 | H2 | 120.0° | 120.0° |
| S02 | C01 | H1 | H3 | 120.0° | 120.0° |
| S02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.2° | 0.1° |
| C09 | C10 | C05 | S02 | 177.9° | 180.0° |
| C09 | C10 | C05 | C06 | 1.3° | 0.0° |
| C10 | C09 | C08 | H6 | 179.8° | 180.0° |
| C09 | C10 | N11 | H8 | 179.9° | 145.2° |
| C08 | C09 | C10 | C05 | 0.3° | 0.0° |
| C09 | C08 | C07 | H6 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 1.5° | 0.1° |
| C09 | C08 | C07 | H5 | 178.5° | 180.0° |
| C10 | C05 | S02 | O03 | 38.9° | 178.9° |
| C10 | C05 | S02 | C06 | 176.6° | 180.0° |
| C10 | C05 | S02 | O04 | 153.4° | 51.1° |
| C10 | C05 | C06 | C07 | 2.9° | 0.0° |
| C10 | C05 | C06 | H4 | 177.0° | 180.0° |
| C05 | C10 | C09 | H7 | 179.7° | 180.0° |
| C05 | C10 | N11 | H8 | 0.5° | 34.6° |
| C08 | C07 | C06 | C05 | 3.1° | 0.1° |
| C08 | C07 | C06 | H5 | 180.0° | 179.9° |
| C08 | C07 | C06 | H4 | 176.9° | 180.0° |
| C07 | C08 | C09 | H7 | 179.8° | 180.0° |
| O03 | S02 | C05 | O04 | 114.5° | 127.8° |
| O03 | S02 | C05 | C06 | 144.5° | 1.1° |
| O03 | S02 | C01 | H1 | 180.0° | 68.3° |
| O03 | S02 | C01 | H2 | 60.0° | 51.7° |
| O03 | S02 | C01 | H3 | 60.0° | 171.6° |
| S02 | C05 | C06 | C07 | 179.5° | 180.0° |
| C05 | S02 | C01 | H1 | 54.7° | 180.0° |
| C05 | S02 | C01 | H2 | 65.3° | 60.0° |
| C05 | S02 | C01 | H3 | 174.7° | 60.0° |
| S02 | C05 | C06 | H4 | 0.5° | 0.0° |
| C06 | C05 | S02 | O04 | 30.0° | 128.9° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | H5 | 176.9° | 180.0° |
| O04 | S02 | C01 | H1 | 67.7° | 68.4° |
| O04 | S02 | C01 | H2 | 172.3° | 171.6° |
| O04 | S02 | C01 | H3 | 52.3° | 51.7° |
| C06 | C07 | C08 | H6 | 178.5° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 3.1° | 0.0° |
| H5 | C07 | C08 | H6 | 1.5° | 0.0° |
| H6 | C08 | C09 | H7 | 0.2° | 0.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
