V1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.45Å | |
| N02 | C13 | sing | 1.47Å | 1.45Å | |
| N02 | S03 | sing | 1.66Å | 1.72Å | |
| O04 | S03 | doub | 1.42Å | 1.46Å | |
| S03 | O12 | doub | 1.42Å | 1.47Å | |
| S03 | C05 | sing | 1.76Å | 1.81Å | |
| C05 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C11 | sing | 1.51Å | 1.52Å | |
| 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 | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C13 | 117.6° | 120.0° |
| C01 | N02 | S03 | 119.1° | 120.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C13 | N02 | S03 | 118.9° | 120.0° |
| N02 | C13 | H11 | 109.5° | 109.5° |
| N02 | C13 | H12 | 109.5° | 109.5° |
| N02 | C13 | H13 | 109.5° | 109.5° |
| N02 | S03 | O04 | 114.2° | 106.4° |
| N02 | S03 | O12 | 111.1° | 106.4° |
| N02 | S03 | C05 | 105.0° | 107.2° |
| O04 | S03 | O12 | 104.0° | 123.2° |
| O04 | S03 | C05 | 111.0° | 106.4° |
| O12 | S03 | C05 | 111.7° | 106.4° |
| S03 | C05 | C10 | 118.2° | 120.0° |
| S03 | C05 | C06 | 120.5° | 120.0° |
| C10 | C05 | C06 | 121.2° | 120.0° |
| C05 | C10 | C09 | 119.5° | 120.0° |
| C05 | C10 | H7 | 120.2° | 120.0° |
| C05 | C06 | C07 | 119.2° | 120.0° |
| C05 | C06 | H4 | 120.4° | 120.0° |
| C10 | C09 | C08 | 119.5° | 120.0° |
| C10 | C09 | H6 | 120.3° | 120.0° |
| C09 | C10 | H7 | 120.2° | 120.0° |
| C06 | C07 | C08 | 119.4° | 120.0° |
| C07 | C06 | H4 | 120.4° | 120.0° |
| C06 | C07 | H5 | 120.3° | 120.1° |
| C09 | C08 | C07 | 121.1° | 120.0° |
| C09 | C08 | C11 | 118.1° | 120.0° |
| C08 | C09 | H6 | 120.2° | 120.0° |
| C07 | C08 | C11 | 120.8° | 120.0° |
| C08 | C07 | H5 | 120.3° | 120.0° |
| C08 | C11 | H8 | 109.5° | 109.5° |
| C08 | C11 | H9 | 109.5° | 109.5° |
| C08 | C11 | H10 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.4° | 109.5° |
| H11 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C13 | S03 | 156.2° | 180.0° |
| C01 | N02 | S03 | O04 | 45.5° | 23.6° |
| C01 | N02 | S03 | O12 | 162.6° | 156.5° |
| C01 | N02 | S03 | C05 | 76.4° | 90.0° |
| N02 | C01 | H1 | H2 | 120.0° | 119.9° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C13 | H11 | 180.0° | 0.0° |
| C01 | N02 | C13 | H12 | 60.0° | 120.0° |
| C01 | N02 | C13 | H13 | 60.0° | 120.0° |
| C13 | N02 | S03 | O04 | 158.7° | 156.5° |
| C13 | N02 | S03 | O12 | 41.5° | 23.6° |
| C13 | N02 | S03 | C05 | 79.5° | 90.0° |
| C13 | N02 | C01 | H1 | 180.0° | 90.0° |
| C13 | N02 | C01 | H2 | 60.0° | 150.0° |
| C13 | N02 | C01 | H3 | 60.0° | 30.0° |
| N02 | C13 | H11 | H12 | 120.0° | 120.0° |
| N02 | C13 | H11 | H13 | 120.0° | 120.0° |
| N02 | C13 | H12 | H13 | 120.0° | 120.0° |
| N02 | S03 | O04 | O12 | 121.2° | 123.0° |
| N02 | S03 | O04 | C05 | 118.5° | 114.1° |
| N02 | S03 | O12 | C05 | 117.0° | 114.1° |
| N02 | S03 | C05 | C10 | 81.0° | 90.0° |
| N02 | S03 | C05 | C06 | 96.6° | 89.7° |
| S03 | N02 | C01 | H1 | 23.9° | 89.9° |
| S03 | N02 | C01 | H2 | 143.8° | 30.0° |
| S03 | N02 | C01 | H3 | 96.2° | 150.0° |
| S03 | N02 | C13 | H11 | 23.8° | 180.0° |
| S03 | N02 | C13 | H12 | 96.2° | 60.0° |
| S03 | N02 | C13 | H13 | 143.8° | 60.0° |
| O04 | S03 | O12 | C05 | 119.8° | 122.9° |
| O04 | S03 | C05 | C10 | 42.9° | 156.5° |
| O04 | S03 | C05 | C06 | 139.5° | 23.8° |
| O12 | S03 | C05 | C10 | 158.4° | 23.6° |
| O12 | S03 | C05 | C06 | 23.9° | 156.7° |
| S03 | C05 | C10 | C06 | 177.7° | 179.7° |
| S03 | C05 | C10 | C09 | 178.7° | 179.7° |
| S03 | C05 | C06 | C07 | 178.8° | 179.7° |
| S03 | C05 | C06 | H4 | 1.2° | 0.3° |
| S03 | C05 | C10 | H7 | 1.3° | 0.3° |
| C05 | C10 | C09 | H7 | 180.0° | 180.0° |
| C10 | C05 | C06 | C07 | 1.2° | 0.0° |
| C05 | C10 | C09 | C08 | 0.3° | 0.0° |
| C10 | C05 | C06 | H4 | 178.8° | 180.0° |
| C05 | C10 | C09 | H6 | 179.7° | 180.0° |
| C06 | C05 | C10 | C09 | 1.0° | 0.0° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.7° | 0.0° |
| C05 | C06 | C07 | H5 | 179.3° | 179.9° |
| C06 | C05 | C10 | H7 | 179.0° | 180.0° |
| C10 | C09 | C08 | H6 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.2° | 0.0° |
| C10 | C09 | C08 | C11 | 179.7° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C06 | C07 | C08 | H5 | 180.0° | 179.9° |
| C06 | C07 | C08 | C11 | 180.0° | 180.0° |
| C09 | C08 | C07 | C11 | 180.0° | 180.0° |
| C09 | C08 | C07 | H5 | 180.0° | 179.9° |
| C08 | C09 | C10 | H7 | 179.7° | 180.0° |
| C09 | C08 | C11 | H8 | 90.0° | 90.1° |
| C09 | C08 | C11 | H9 | 150.0° | 30.0° |
| C09 | C08 | C11 | H10 | 30.0° | 149.9° |
| C08 | C07 | C06 | H4 | 179.3° | 180.0° |
| C07 | C08 | C09 | H6 | 179.8° | 180.0° |
| C07 | C08 | C11 | H8 | 90.0° | 90.0° |
| C07 | C08 | C11 | H9 | 30.0° | 150.0° |
| C07 | C08 | C11 | H10 | 150.0° | 30.0° |
| C11 | C08 | C07 | H5 | 0.0° | 0.0° |
| C11 | C08 | C09 | H6 | 0.3° | 0.1° |
| C08 | C11 | H8 | H9 | 120.0° | 120.0° |
| C08 | C11 | H8 | H10 | 120.0° | 120.0° |
| C08 | C11 | H9 | H10 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 0.7° | 0.0° |
| H6 | C09 | C10 | H7 | 0.3° | 0.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H11 | C13 | H12 | H13 | 120.0° | 120.0° |
