VGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.35Å | 1.41Å | |
| C11 | O14 | doub | 1.21Å | 1.18Å | |
| N10 | C08 | sing | 1.39Å | 1.40Å | |
| C08 | N07 | doub | 1.30Å | 1.37Å | Aromatic |
| C08 | S09 | sing | 1.71Å | 1.58Å | Aromatic |
| N07 | N06 | sing | 1.26Å | 1.53Å | Aromatic |
| S09 | C05 | sing | 1.76Å | 1.59Å | Aromatic |
| N06 | C05 | doub | 1.30Å | 1.39Å | Aromatic |
| C05 | S01 | sing | 1.76Å | 1.77Å | |
| N04 | S01 | sing | 1.66Å | 1.67Å | |
| O02 | S01 | doub | 1.42Å | 1.45Å | |
| S01 | O03 | doub | 1.42Å | 1.46Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N04 | H10 | sing | 0.97Å | 1.00Å | |
| N04 | H11 | sing | 0.97Å | 1.00Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C12 | C13 | 112.1° | 109.5° |
| C16 | C12 | C11 | 113.1° | 109.5° |
| C16 | C12 | C15 | 108.1° | 109.5° |
| C12 | C16 | H7 | 109.5° | 109.5° |
| C12 | C16 | H8 | 109.4° | 109.5° |
| C12 | C16 | H9 | 109.5° | 109.5° |
| C13 | C12 | C11 | 108.8° | 109.4° |
| C13 | C12 | C15 | 109.6° | 109.5° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.4° |
| C12 | C13 | H3 | 109.4° | 109.5° |
| C11 | C12 | C15 | 104.9° | 109.5° |
| C12 | C11 | N10 | 115.9° | 119.9° |
| C12 | C11 | O14 | 124.7° | 120.0° |
| C12 | C15 | H4 | 109.5° | 109.4° |
| C12 | C15 | H5 | 109.5° | 109.5° |
| C12 | C15 | H6 | 109.5° | 109.5° |
| N10 | C11 | O14 | 119.3° | 120.0° |
| C11 | N10 | C08 | 117.1° | 120.0° |
| C11 | N10 | H12 | 121.5° | 120.0° |
| N10 | C08 | N07 | 111.1° | 125.6° |
| N10 | C08 | S09 | 130.6° | 125.7° |
| C08 | N10 | H12 | 121.4° | 120.0° |
| N07 | C08 | S09 | 118.0° | 108.7° |
| C08 | N07 | N06 | 105.9° | 117.6° |
| C08 | S09 | C05 | 92.8° | 89.3° |
| N07 | N06 | C05 | 106.3° | 116.6° |
| S09 | C05 | N06 | 116.9° | 107.7° |
| S09 | C05 | S01 | 127.4° | 126.1° |
| N06 | C05 | S01 | 115.6° | 126.1° |
| C05 | S01 | N04 | 110.7° | 107.2° |
| C05 | S01 | O02 | 101.4° | 106.4° |
| C05 | S01 | O03 | 107.2° | 106.4° |
| N04 | S01 | O02 | 112.6° | 106.4° |
| N04 | S01 | O03 | 111.3° | 106.4° |
| S01 | N04 | H10 | 109.5° | 120.1° |
| S01 | N04 | H11 | 109.5° | 120.0° |
| O02 | S01 | O03 | 113.1° | 123.2° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H10 | N04 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C12 | C13 | C11 | 125.8° | 120.0° |
| C16 | C12 | C13 | C15 | 120.1° | 120.0° |
| C16 | C12 | C11 | C15 | 117.6° | 120.0° |
| C16 | C12 | C11 | N10 | 46.6° | 60.0° |
| C16 | C12 | C11 | O14 | 132.5° | 120.0° |
| C16 | C12 | C13 | H1 | 180.0° | 180.0° |
| C16 | C12 | C13 | H2 | 60.0° | 60.0° |
| C16 | C12 | C13 | H3 | 60.0° | 60.0° |
| C16 | C12 | C15 | H4 | 180.0° | 180.0° |
| C16 | C12 | C15 | H5 | 60.0° | 60.0° |
| C16 | C12 | C15 | H6 | 60.0° | 60.0° |
| C12 | C16 | H7 | H8 | 120.0° | 120.1° |
| C12 | C16 | H7 | H9 | 120.0° | 120.0° |
| C12 | C16 | H8 | H9 | 120.0° | 120.0° |
| C13 | C12 | C11 | C15 | 117.2° | 120.0° |
| C13 | C12 | C11 | N10 | 171.9° | 180.0° |
| C13 | C12 | C11 | O14 | 7.2° | 0.0° |
| 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 | C15 | H4 | 57.5° | 60.0° |
| C13 | C12 | C15 | H5 | 177.6° | 180.0° |
| C13 | C12 | C15 | H6 | 62.5° | 60.0° |
| C13 | C12 | C16 | H7 | 180.0° | 60.0° |
| C13 | C12 | C16 | H8 | 60.0° | 180.0° |
| C13 | C12 | C16 | H9 | 60.0° | 60.0° |
| C12 | C11 | N10 | O14 | 179.1° | 179.9° |
| C12 | C11 | N10 | C08 | 173.3° | 180.0° |
| C11 | C12 | C13 | H1 | 54.2° | 60.0° |
| C11 | C12 | C13 | H2 | 174.2° | 180.0° |
| C11 | C12 | C13 | H3 | 65.8° | 60.0° |
| C11 | C12 | C15 | H4 | 59.1° | 60.0° |
| C11 | C12 | C15 | H5 | 60.9° | 60.0° |
| C11 | C12 | C15 | H6 | 179.1° | 180.0° |
| C11 | C12 | C16 | H7 | 56.6° | 180.0° |
| C11 | C12 | C16 | H8 | 63.4° | 60.0° |
| C11 | C12 | C16 | H9 | 176.6° | 60.0° |
| C12 | C11 | N10 | H12 | 6.8° | 0.1° |
| C15 | C12 | C11 | N10 | 70.9° | 60.0° |
| C15 | C12 | C11 | O14 | 110.0° | 120.0° |
| C15 | C12 | C13 | H1 | 59.9° | 60.0° |
| C15 | C12 | C13 | H2 | 60.0° | 60.0° |
| C15 | C12 | C13 | H3 | 179.9° | 180.0° |
| C12 | C15 | H4 | H5 | 120.0° | 120.0° |
| C12 | C15 | H4 | H6 | 120.0° | 120.0° |
| C12 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C12 | C16 | H7 | 59.1° | 60.0° |
| C15 | C12 | C16 | H8 | 179.1° | 60.0° |
| C15 | C12 | C16 | H9 | 61.0° | 180.0° |
| C11 | N10 | C08 | H12 | 180.0° | 180.0° |
| C11 | N10 | C08 | N07 | 176.1° | 0.0° |
| C11 | N10 | C08 | S09 | 3.3° | 179.7° |
| O14 | C11 | N10 | C08 | 7.6° | 0.0° |
| O14 | C11 | N10 | H12 | 172.4° | 180.0° |
| N10 | C08 | N07 | S09 | 173.8° | 179.8° |
| N10 | C08 | N07 | N06 | 174.9° | 180.0° |
| N10 | C08 | S09 | C05 | 172.9° | 179.9° |
| N07 | C08 | S09 | C05 | 0.5° | 0.3° |
| C08 | N07 | N06 | C05 | 1.2° | 0.0° |
| N07 | C08 | N10 | H12 | 3.9° | 179.9° |
| S09 | C08 | N07 | N06 | 1.1° | 0.3° |
| C08 | S09 | C05 | N06 | 0.3° | 0.3° |
| C08 | S09 | C05 | S01 | 178.4° | 179.9° |
| S09 | C08 | N10 | H12 | 176.7° | 0.3° |
| N07 | N06 | C05 | S09 | 0.9° | 0.3° |
| N07 | N06 | C05 | S01 | 178.0° | 180.0° |
| S09 | C05 | N06 | S01 | 178.9° | 179.7° |
| S09 | C05 | S01 | N04 | 129.1° | 89.7° |
| S09 | C05 | S01 | O02 | 9.5° | 23.8° |
| S09 | C05 | S01 | O03 | 109.2° | 156.7° |
| N06 | C05 | S01 | N04 | 52.1° | 90.0° |
| N06 | C05 | S01 | O02 | 171.8° | 156.5° |
| N06 | C05 | S01 | O03 | 69.5° | 23.6° |
| C05 | S01 | N04 | O02 | 112.7° | 113.5° |
| C05 | S01 | N04 | O03 | 119.2° | 113.5° |
| C05 | S01 | O02 | O03 | 114.4° | 122.9° |
| C05 | S01 | N04 | H10 | 180.0° | 0.0° |
| C05 | S01 | N04 | H11 | 60.0° | 179.9° |
| N04 | S01 | O02 | O03 | 127.2° | 123.0° |
| S01 | N04 | H10 | H11 | 120.0° | 180.0° |
| O02 | S01 | N04 | H10 | 67.3° | 113.5° |
| O02 | S01 | N04 | H11 | 52.6° | 66.4° |
| O03 | S01 | N04 | H10 | 60.8° | 113.5° |
| O03 | S01 | N04 | H11 | 179.2° | 66.5° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
