VFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | O14 | doub | 1.21Å | 1.18Å | |
| C11 | N10 | sing | 1.35Å | 1.43Å | |
| N10 | C08 | sing | 1.39Å | 1.43Å | |
| C08 | N07 | doub | 1.30Å | 1.39Å | Aromatic |
| C08 | S09 | sing | 1.71Å | 1.57Å | Aromatic |
| N07 | N06 | sing | 1.26Å | 1.55Å | Aromatic |
| S09 | C05 | sing | 1.76Å | 1.57Å | Aromatic |
| N06 | C05 | doub | 1.30Å | 1.38Å | Aromatic |
| C05 | S01 | sing | 1.76Å | 1.77Å | |
| N04 | S01 | sing | 1.66Å | 1.68Å | |
| O03 | S01 | doub | 1.42Å | 1.46Å | |
| S01 | O02 | doub | 1.42Å | 1.44Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| N04 | H6 | sing | 0.97Å | 1.00Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 114.0° | 109.5° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.4° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C13 | C12 | H4 | 108.3° | 109.4° |
| C13 | C12 | H5 | 108.3° | 109.5° |
| C12 | C11 | O14 | 122.9° | 120.0° |
| C12 | C11 | N10 | 115.4° | 120.0° |
| C11 | C12 | H4 | 108.3° | 109.5° |
| C11 | C12 | H5 | 108.3° | 109.5° |
| O14 | C11 | N10 | 121.7° | 120.0° |
| C11 | N10 | C08 | 119.8° | 120.0° |
| C11 | N10 | H8 | 120.1° | 120.0° |
| N10 | C08 | N07 | 114.4° | 125.7° |
| N10 | C08 | S09 | 131.5° | 125.7° |
| C08 | N10 | H8 | 120.1° | 119.9° |
| N07 | C08 | S09 | 114.1° | 108.7° |
| C08 | N07 | N06 | 107.6° | 117.7° |
| C08 | S09 | C05 | 96.8° | 89.4° |
| N07 | N06 | C05 | 105.9° | 116.6° |
| S09 | C05 | N06 | 115.6° | 107.7° |
| S09 | C05 | S01 | 127.0° | 126.2° |
| N06 | C05 | S01 | 117.4° | 126.2° |
| C05 | S01 | N04 | 107.2° | 107.2° |
| C05 | S01 | O03 | 104.9° | 106.4° |
| C05 | S01 | O02 | 109.1° | 106.4° |
| N04 | S01 | O03 | 113.2° | 106.4° |
| N04 | S01 | O02 | 110.9° | 106.4° |
| S01 | N04 | H6 | 109.5° | 120.0° |
| S01 | N04 | H7 | 109.5° | 120.0° |
| O03 | S01 | O02 | 111.2° | 123.1° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H6 | N04 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H4 | 120.7° | 120.0° |
| C13 | C12 | C11 | H5 | 120.7° | 120.0° |
| C13 | C12 | C11 | O14 | 12.8° | 0.0° |
| C13 | C12 | C11 | N10 | 167.5° | 180.0° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | H4 | H5 | 117.9° | 119.9° |
| C12 | C11 | O14 | N10 | 179.7° | 180.0° |
| C12 | C11 | N10 | C08 | 178.3° | 179.9° |
| C11 | C12 | C13 | H1 | 180.0° | 60.0° |
| C11 | C12 | C13 | H2 | 60.0° | 180.0° |
| C11 | C12 | C13 | H3 | 60.0° | 60.0° |
| C11 | C12 | H4 | H5 | 117.9° | 120.0° |
| C12 | C11 | N10 | H8 | 1.7° | 0.0° |
| O14 | C11 | N10 | C08 | 1.4° | 0.0° |
| O14 | C11 | C12 | H4 | 107.9° | 120.0° |
| O14 | C11 | C12 | H5 | 133.4° | 120.0° |
| O14 | C11 | N10 | H8 | 178.6° | 180.0° |
| C11 | N10 | C08 | H8 | 180.0° | 180.0° |
| C11 | N10 | C08 | N07 | 171.1° | 0.0° |
| C11 | N10 | C08 | S09 | 6.8° | 179.6° |
| N10 | C11 | C12 | H4 | 71.8° | 60.0° |
| N10 | C11 | C12 | H5 | 46.8° | 60.0° |
| N10 | C08 | N07 | S09 | 178.2° | 179.7° |
| N10 | C08 | N07 | N06 | 179.4° | 180.0° |
| N10 | C08 | S09 | C05 | 177.9° | 180.0° |
| N07 | C08 | S09 | C05 | 0.1° | 0.4° |
| C08 | N07 | N06 | C05 | 1.9° | 0.0° |
| N07 | C08 | N10 | H8 | 8.9° | 180.0° |
| S09 | C08 | N07 | N06 | 1.2° | 0.3° |
| C08 | S09 | C05 | N06 | 1.2° | 0.4° |
| C08 | S09 | C05 | S01 | 179.6° | 179.9° |
| S09 | C08 | N10 | H8 | 173.2° | 0.4° |
| N07 | N06 | C05 | S09 | 2.0° | 0.3° |
| N07 | N06 | C05 | S01 | 179.5° | 180.0° |
| S09 | C05 | N06 | S01 | 178.5° | 179.7° |
| S09 | C05 | S01 | N04 | 126.8° | 89.7° |
| S09 | C05 | S01 | O03 | 6.2° | 156.8° |
| S09 | C05 | S01 | O02 | 113.0° | 23.8° |
| N06 | C05 | S01 | N04 | 54.8° | 90.0° |
| N06 | C05 | S01 | O03 | 175.4° | 23.6° |
| N06 | C05 | S01 | O02 | 65.4° | 156.5° |
| C05 | S01 | N04 | O03 | 115.2° | 113.6° |
| C05 | S01 | N04 | O02 | 119.0° | 113.5° |
| C05 | S01 | O03 | O02 | 117.8° | 122.9° |
| C05 | S01 | N04 | H6 | 180.0° | 150.0° |
| C05 | S01 | N04 | H7 | 60.0° | 30.0° |
| N04 | S01 | O03 | O02 | 125.6° | 123.0° |
| S01 | N04 | H6 | H7 | 120.0° | 180.0° |
| O03 | S01 | N04 | H6 | 64.8° | 96.5° |
| O03 | S01 | N04 | H7 | 55.2° | 83.6° |
| O02 | S01 | N04 | H6 | 61.0° | 36.4° |
| O02 | S01 | N04 | H7 | 179.0° | 143.5° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H1 | C13 | C12 | H4 | 59.3° | 180.0° |
| H1 | C13 | C12 | H5 | 59.3° | 60.0° |
| H2 | C13 | C12 | H4 | 60.7° | 60.0° |
| H2 | C13 | C12 | H5 | 179.3° | 60.0° |
| H3 | C13 | C12 | H4 | 179.4° | 60.0° |
| H3 | C13 | C12 | H5 | 60.7° | 180.0° |
