S2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C4 | doub | 1.22Å | 1.23Å | |
| C4 | C27 | sing | 1.48Å | 1.55Å | |
| C4 | N1 | sing | 1.35Å | 1.41Å | |
| C27 | C32 | sing | 1.40Å | 1.43Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.42Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C31 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | sing | 1.47Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C3 | H3C3 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | doub | 1.21Å | 1.28Å | |
| C1 | OXT | sing | 1.34Å | 1.47Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C4 | C27 | 114.0° | 120.0° |
| O2 | C4 | N1 | 125.2° | 120.0° |
| C27 | C4 | N1 | 120.6° | 120.0° |
| C4 | C27 | C32 | 120.6° | 120.2° |
| C4 | C27 | C28 | 121.8° | 120.1° |
| C4 | N1 | C2 | 141.6° | 120.0° |
| C4 | N1 | H1 | 109.2° | 120.0° |
| C32 | C27 | C28 | 117.6° | 119.7° |
| C27 | C32 | C31 | 122.3° | 119.9° |
| C27 | C32 | H32 | 118.9° | 120.1° |
| C27 | C28 | C29 | 120.2° | 119.9° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C31 | C32 | H32 | 118.8° | 120.0° |
| C32 | C31 | C30 | 118.9° | 120.1° |
| C32 | C31 | H31 | 120.6° | 119.9° |
| C30 | C31 | H31 | 120.5° | 120.0° |
| C31 | C30 | C29 | 119.7° | 120.3° |
| C31 | C30 | H30 | 120.1° | 119.8° |
| C29 | C30 | H30 | 120.1° | 119.9° |
| C30 | C29 | C28 | 121.3° | 120.2° |
| C30 | C29 | H29 | 119.4° | 119.9° |
| C28 | C29 | H29 | 119.4° | 119.9° |
| C29 | C28 | H28 | 119.9° | 120.1° |
| C2 | N1 | H1 | 109.2° | 120.0° |
| N1 | C2 | C3 | 120.0° | 109.4° |
| N1 | C2 | C1 | 117.9° | 109.4° |
| N1 | C2 | H2 | 93.3° | 109.4° |
| C3 | C2 | C1 | 111.9° | 109.5° |
| C3 | C2 | H2 | 102.9° | 109.5° |
| C2 | C3 | H3C1 | 109.5° | 109.5° |
| C2 | C3 | H3C2 | 109.5° | 109.4° |
| C2 | C3 | H3C3 | 109.5° | 109.5° |
| C1 | C2 | H2 | 106.4° | 109.5° |
| C2 | C1 | O1 | 127.1° | 120.0° |
| C2 | C1 | OXT | 105.3° | 120.0° |
| H3C1 | C3 | H3C2 | 109.4° | 109.5° |
| H3C1 | C3 | H3C3 | 109.5° | 109.5° |
| H3C2 | C3 | H3C3 | 109.5° | 109.5° |
| O1 | C1 | OXT | 127.5° | 120.0° |
| C1 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | C27 | N1 | 175.7° | 179.7° |
| O2 | C4 | C27 | C32 | 23.1° | 0.0° |
| O2 | C4 | C27 | C28 | 154.7° | 179.7° |
| O2 | C4 | N1 | C2 | 53.0° | 0.0° |
| O2 | C4 | N1 | H1 | 127.0° | 180.0° |
| C4 | C27 | C32 | C28 | 177.9° | 179.7° |
| C4 | C27 | C32 | C31 | 179.9° | 180.0° |
| C4 | C27 | C32 | H32 | 0.2° | 0.0° |
| C4 | C27 | C28 | C29 | 179.2° | 179.7° |
| C4 | C27 | C28 | H28 | 0.8° | 0.0° |
| C27 | C4 | N1 | C2 | 131.8° | 179.7° |
| C27 | C4 | N1 | H1 | 48.2° | 0.3° |
| N1 | C4 | C27 | C32 | 161.1° | 179.7° |
| N1 | C4 | C27 | C28 | 21.1° | 0.0° |
| C4 | N1 | C2 | H1 | 180.0° | 180.0° |
| C4 | N1 | C2 | C3 | 116.4° | 85.0° |
| C4 | N1 | C2 | C1 | 26.2° | 155.0° |
| C4 | N1 | C2 | H2 | 136.7° | 35.0° |
| C27 | C32 | C31 | H32 | 180.0° | 179.9° |
| C27 | C32 | C31 | C30 | 1.1° | 0.0° |
| C27 | C32 | C31 | H31 | 178.9° | 180.0° |
| C32 | C27 | C28 | C29 | 1.4° | 0.6° |
| C32 | C27 | C28 | H28 | 178.6° | 179.7° |
| C28 | C27 | C32 | C31 | 2.0° | 0.3° |
| C28 | C27 | C32 | H32 | 178.0° | 179.8° |
| C27 | C28 | C29 | C30 | 0.1° | 0.6° |
| C27 | C28 | C29 | H28 | 180.0° | 179.7° |
| C27 | C28 | C29 | H29 | 180.0° | 179.6° |
| C32 | C31 | C30 | H31 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 0.4° | 0.0° |
| C32 | C31 | C30 | H30 | 179.6° | 180.0° |
| H32 | C32 | C31 | C30 | 178.9° | 179.9° |
| H32 | C32 | C31 | H31 | 1.1° | 0.1° |
| C31 | C30 | C29 | H30 | 180.0° | 180.0° |
| C31 | C30 | C29 | C28 | 1.0° | 0.3° |
| C31 | C30 | C29 | H29 | 179.0° | 179.9° |
| H31 | C31 | C30 | C29 | 179.6° | 180.0° |
| H31 | C31 | C30 | H30 | 0.4° | 0.0° |
| C30 | C29 | C28 | H29 | 180.0° | 179.8° |
| C30 | C29 | C28 | H28 | 179.9° | 179.7° |
| H30 | C30 | C29 | C28 | 179.0° | 179.7° |
| H30 | C30 | C29 | H29 | 0.9° | 0.1° |
| H29 | C29 | C28 | H28 | 0.1° | 0.1° |
| N1 | C2 | C3 | C1 | 144.6° | 120.0° |
| N1 | C2 | C3 | H2 | 101.6° | 120.0° |
| N1 | C2 | C1 | H2 | 102.9° | 120.0° |
| N1 | C2 | C3 | H3C1 | 180.0° | 60.0° |
| N1 | C2 | C3 | H3C2 | 60.0° | 180.0° |
| N1 | C2 | C3 | H3C3 | 60.0° | 60.0° |
| N1 | C2 | C1 | O1 | 82.2° | 0.0° |
| N1 | C2 | C1 | OXT | 96.0° | 180.0° |
| H1 | N1 | C2 | C3 | 63.6° | 95.0° |
| H1 | N1 | C2 | C1 | 153.8° | 25.0° |
| H1 | N1 | C2 | H2 | 43.3° | 145.0° |
| C3 | C2 | C1 | H2 | 111.7° | 120.1° |
| C2 | C3 | H3C1 | H3C2 | 120.0° | 119.9° |
| C2 | C3 | H3C1 | H3C3 | 120.0° | 120.0° |
| C2 | C3 | H3C2 | H3C3 | 120.0° | 120.0° |
| C3 | C2 | C1 | O1 | 63.2° | 119.9° |
| C3 | C2 | C1 | OXT | 118.6° | 60.0° |
| C1 | C2 | C3 | H3C1 | 35.4° | 180.0° |
| C1 | C2 | C3 | H3C2 | 84.6° | 60.0° |
| C1 | C2 | C3 | H3C3 | 155.4° | 60.0° |
| C2 | C1 | O1 | OXT | 177.8° | 179.9° |
| C2 | C1 | OXT | HXT | 178.1° | 180.0° |
| H2 | C2 | C3 | H3C1 | 78.5° | 60.0° |
| H2 | C2 | C3 | H3C2 | 161.6° | 60.0° |
| H2 | C2 | C3 | H3C3 | 41.6° | 180.0° |
| H2 | C2 | C1 | O1 | 174.9° | 120.0° |
| H2 | C2 | C1 | OXT | 6.9° | 60.1° |
| H3C1 | C3 | H3C2 | H3C3 | 120.0° | 120.0° |
| O1 | C1 | OXT | HXT | 0.0° | 0.1° |
