TSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | SI1 | sing | 1.86Å | 1.86Å | |
| CE2 | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | CZ | sing | 1.38Å | 1.36Å | Aromatic |
| CD2 | CG | sing | 1.38Å | 1.35Å | Aromatic |
| N | CA | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.57Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| C3 | SI1 | sing | 1.86Å | 1.86Å | |
| SI1 | CZ | sing | 1.87Å | 1.88Å | |
| SI1 | C2 | sing | 1.86Å | 1.86Å | |
| CZ | CE1 | doub | 1.38Å | 1.36Å | Aromatic |
| O | C | doub | 1.21Å | 1.27Å | |
| C | OXT | sing | 1.34Å | 1.23Å | |
| CG | CB | sing | 1.51Å | 1.52Å | |
| CG | CD1 | doub | 1.38Å | 1.34Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.36Å | Aromatic |
| CE2 | H1 | sing | 1.08Å | 1.08Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| CE1 | H14 | sing | 1.08Å | 1.08Å | |
| CD1 | H15 | sing | 1.08Å | 1.08Å | |
| CD2 | H16 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | SI1 | C3 | 109.4° | 109.5° |
| C1 | SI1 | CZ | 115.1° | 109.5° |
| C1 | SI1 | C2 | 109.2° | 109.5° |
| SI1 | C1 | H5 | 109.5° | 109.5° |
| SI1 | C1 | H6 | 109.5° | 109.5° |
| SI1 | C1 | H7 | 109.5° | 109.5° |
| CD2 | CE2 | CZ | 120.8° | 120.0° |
| CE2 | CD2 | CG | 121.3° | 120.0° |
| CD2 | CE2 | H1 | 119.6° | 120.0° |
| CE2 | CD2 | H16 | 119.3° | 120.0° |
| CE2 | CZ | SI1 | 123.1° | 120.0° |
| CE2 | CZ | CE1 | 117.5° | 120.0° |
| CZ | CE2 | H1 | 119.6° | 120.0° |
| CD2 | CG | CB | 124.5° | 120.0° |
| CD2 | CG | CD1 | 117.0° | 120.0° |
| CG | CD2 | H16 | 119.3° | 120.0° |
| N | CA | C | 107.8° | 109.5° |
| N | CA | CB | 110.6° | 109.5° |
| N | CA | HA | 109.8° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.1° |
| C | CA | CB | 111.1° | 109.4° |
| CA | C | O | 118.9° | 120.0° |
| CA | C | OXT | 121.2° | 120.0° |
| C | CA | HA | 108.4° | 109.5° |
| CA | CB | CG | 122.4° | 109.4° |
| CA | CB | H4 | 106.1° | 109.5° |
| CA | CB | H3 | 106.2° | 109.5° |
| CB | CA | HA | 109.1° | 109.5° |
| C3 | SI1 | CZ | 101.2° | 109.5° |
| C3 | SI1 | C2 | 117.4° | 109.4° |
| SI1 | C3 | H11 | 109.5° | 109.4° |
| SI1 | C3 | H12 | 109.5° | 109.5° |
| SI1 | C3 | H13 | 109.5° | 109.5° |
| CZ | SI1 | C2 | 104.7° | 109.5° |
| SI1 | CZ | CE1 | 119.4° | 120.0° |
| SI1 | C2 | H8 | 109.5° | 109.5° |
| SI1 | C2 | H9 | 109.5° | 109.5° |
| SI1 | C2 | H10 | 109.5° | 109.5° |
| CZ | CE1 | CD1 | 120.0° | 120.0° |
| CZ | CE1 | H14 | 120.0° | 120.0° |
| O | C | OXT | 119.9° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| CB | CG | CD1 | 118.5° | 120.0° |
| CG | CB | H4 | 106.2° | 109.4° |
| CG | CB | H3 | 106.1° | 109.5° |
| CG | CD1 | CE1 | 123.4° | 120.0° |
| CG | CD1 | H15 | 118.3° | 120.0° |
| CD1 | CE1 | H14 | 119.9° | 120.0° |
| CE1 | CD1 | H15 | 118.3° | 120.0° |
| H4 | CB | H3 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H8 | C2 | H10 | 109.4° | 109.4° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.4° | 109.5° |
| H11 | C3 | H13 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | SI1 | CZ | CE2 | 47.0° | 90.0° |
| C1 | SI1 | C3 | CZ | 121.8° | 120.0° |
| C1 | SI1 | C3 | C2 | 125.0° | 120.0° |
| C1 | SI1 | CZ | C2 | 119.8° | 120.0° |
| C1 | SI1 | CZ | CE1 | 135.4° | 90.1° |
| SI1 | C1 | H5 | H6 | 120.0° | 120.0° |
| SI1 | C1 | H5 | H7 | 120.0° | 120.0° |
| SI1 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | SI1 | C2 | H8 | 180.0° | 60.0° |
| C1 | SI1 | C2 | H9 | 60.0° | 180.0° |
| C1 | SI1 | C2 | H10 | 60.0° | 60.0° |
| C1 | SI1 | C3 | H11 | 180.0° | 60.0° |
| C1 | SI1 | C3 | H12 | 60.0° | 180.0° |
| C1 | SI1 | C3 | H13 | 60.0° | 60.0° |
| CD2 | CE2 | CZ | H1 | 180.0° | 179.7° |
| CE2 | CD2 | CG | H16 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | SI1 | 179.6° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 1.9° | 0.1° |
| CE2 | CD2 | CG | CB | 177.8° | 180.0° |
| CE2 | CD2 | CG | CD1 | 0.8° | 0.1° |
| CZ | CE2 | CD2 | CG | 0.8° | 0.0° |
| CE2 | CZ | SI1 | C3 | 70.7° | 150.0° |
| CE2 | CZ | SI1 | CE1 | 177.6° | 179.9° |
| CE2 | CZ | SI1 | C2 | 166.8° | 30.0° |
| CE2 | CZ | CE1 | CD1 | 1.5° | 0.1° |
| CE2 | CZ | CE1 | H14 | 178.4° | 180.0° |
| CZ | CE2 | CD2 | H16 | 179.2° | 180.0° |
| CD2 | CG | CB | CA | 36.7° | 90.1° |
| CD2 | CG | CB | CD1 | 176.9° | 179.8° |
| CD2 | CG | CD1 | CE1 | 1.3° | 0.1° |
| CG | CD2 | CE2 | H1 | 179.2° | 179.7° |
| CD2 | CG | CB | H4 | 158.5° | 149.9° |
| CD2 | CG | CB | H3 | 85.1° | 29.9° |
| CD2 | CG | CD1 | H15 | 178.7° | 179.9° |
| N | CA | C | CB | 121.3° | 120.0° |
| N | CA | C | HA | 118.8° | 120.1° |
| N | CA | CB | HA | 120.9° | 120.1° |
| N | CA | C | O | 4.0° | 19.9° |
| N | CA | C | OXT | 177.7° | 160.0° |
| N | CA | CB | CG | 69.2° | 65.0° |
| N | CA | CB | H4 | 52.6° | 54.9° |
| N | CA | CB | H3 | 169.1° | 175.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| C | CA | CB | HA | 119.5° | 119.9° |
| CA | C | O | OXT | 178.3° | 180.0° |
| C | CA | CB | CG | 171.2° | 175.0° |
| C | CA | CB | H4 | 67.0° | 65.1° |
| C | CA | CB | H3 | 49.4° | 55.0° |
| C | CA | N | H | 180.0° | 64.0° |
| C | CA | N | H2 | 60.0° | 60.0° |
| CA | C | OXT | HXT | 178.3° | 180.0° |
| CB | CA | C | O | 125.4° | 100.1° |
| CB | CA | C | OXT | 56.3° | 80.0° |
| CA | CB | CG | H4 | 121.8° | 119.9° |
| CA | CB | CG | H3 | 121.8° | 120.0° |
| CA | CB | CG | CD1 | 146.4° | 90.0° |
| CA | CB | H4 | H3 | 114.2° | 120.1° |
| CB | CA | N | H | 58.3° | 176.1° |
| CB | CA | N | H2 | 178.3° | 60.0° |
| C3 | SI1 | CZ | C2 | 122.5° | 120.0° |
| C3 | SI1 | CZ | CE1 | 106.9° | 29.9° |
| C3 | SI1 | C1 | H5 | 180.0° | 60.0° |
| C3 | SI1 | C1 | H6 | 60.0° | 180.0° |
| C3 | SI1 | C1 | H7 | 60.0° | 60.0° |
| C3 | SI1 | C2 | H8 | 54.9° | 60.0° |
| C3 | SI1 | C2 | H9 | 65.1° | 60.0° |
| C3 | SI1 | C2 | H10 | 174.8° | 180.0° |
| SI1 | C3 | H11 | H12 | 120.0° | 120.0° |
| SI1 | C3 | H11 | H13 | 120.0° | 120.0° |
| SI1 | C3 | H12 | H13 | 120.0° | 120.0° |
| SI1 | CZ | CE1 | CD1 | 179.3° | 180.0° |
| SI1 | CZ | CE2 | H1 | 0.4° | 0.3° |
| CZ | SI1 | C1 | H5 | 67.0° | 180.0° |
| CZ | SI1 | C1 | H6 | 173.0° | 60.0° |
| CZ | SI1 | C1 | H7 | 53.0° | 60.0° |
| CZ | SI1 | C2 | H8 | 56.3° | 180.0° |
| CZ | SI1 | C2 | H9 | 176.3° | 60.0° |
| CZ | SI1 | C2 | H10 | 63.6° | 60.0° |
| CZ | SI1 | C3 | H11 | 58.2° | 60.0° |
| CZ | SI1 | C3 | H12 | 61.8° | 60.0° |
| CZ | SI1 | C3 | H13 | 178.2° | 180.0° |
| SI1 | CZ | CE1 | H14 | 0.7° | 0.1° |
| C2 | SI1 | CZ | CE1 | 15.6° | 149.9° |
| C2 | SI1 | C1 | H5 | 50.3° | 60.0° |
| C2 | SI1 | C1 | H6 | 69.7° | 60.0° |
| C2 | SI1 | C1 | H7 | 170.3° | 180.0° |
| SI1 | C2 | H8 | H9 | 120.0° | 120.0° |
| SI1 | C2 | H8 | H10 | 120.0° | 120.0° |
| SI1 | C2 | H9 | H10 | 120.0° | 120.0° |
| C2 | SI1 | C3 | H11 | 55.0° | 180.0° |
| C2 | SI1 | C3 | H12 | 175.0° | 60.0° |
| C2 | SI1 | C3 | H13 | 65.0° | 60.0° |
| CZ | CE1 | CD1 | CG | 0.1° | 0.0° |
| CZ | CE1 | CD1 | H14 | 180.0° | 179.9° |
| CE1 | CZ | CE2 | H1 | 178.0° | 179.8° |
| CZ | CE1 | CD1 | H15 | 179.9° | 180.0° |
| O | C | CA | HA | 114.8° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 63.5° | 40.0° |
| CB | CG | CD1 | CE1 | 178.4° | 179.9° |
| CG | CB | H4 | H3 | 114.1° | 120.1° |
| CG | CB | CA | HA | 51.7° | 55.1° |
| CB | CG | CD1 | H15 | 1.6° | 0.0° |
| CB | CG | CD2 | H16 | 2.2° | 0.1° |
| CG | CD1 | CE1 | H15 | 180.0° | 180.0° |
| CD1 | CG | CB | H4 | 24.6° | 29.9° |
| CD1 | CG | CB | H3 | 91.8° | 150.0° |
| CG | CD1 | CE1 | H14 | 179.9° | 180.0° |
| CD1 | CG | CD2 | H16 | 179.2° | 179.9° |
| H1 | CE2 | CD2 | H16 | 0.8° | 0.3° |
| H4 | CB | CA | HA | 173.5° | 175.0° |
| H3 | CB | CA | HA | 70.1° | 64.9° |
| HA | CA | N | H | 62.1° | 56.0° |
| HA | CA | N | H2 | 57.9° | 180.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C2 | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | H12 | H13 | 119.9° | 120.0° |
| H14 | CE1 | CD1 | H15 | 0.1° | 0.1° |
