SBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | N7 | sing | 1.40Å | 1.30Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | S22 | sing | 1.76Å | 1.73Å | |
| N7 | C8 | sing | 1.37Å | 1.44Å | Aromatic |
| N7 | N11 | sing | 1.28Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.49Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.41Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.57Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.40Å | Aromatic |
| C10 | C19 | sing | 1.47Å | 1.55Å | |
| C12 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.57Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.40Å | 1.56Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | N17 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | N18 | doub | 1.30Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | N18 | sing | 1.40Å | 1.35Å | Aromatic |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C19 | N20 | sing | 1.35Å | 1.33Å | |
| C19 | O21 | doub | 1.22Å | 1.23Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N20 | H202 | sing | 0.97Å | 1.00Å | |
| S22 | O23 | doub | 1.42Å | 1.68Å | |
| S22 | O24 | doub | 1.42Å | 1.58Å | |
| S22 | N25 | sing | 1.66Å | 1.72Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N25 | H252 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 120.1° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C6 | C1 | H1 | 120.3° | 119.9° |
| C1 | C6 | C5 | 121.7° | 120.2° |
| C1 | C6 | S22 | 120.2° | 119.9° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 118.6° | 119.9° |
| C2 | C3 | N7 | 122.0° | 120.0° |
| C4 | C3 | N7 | 119.4° | 120.1° |
| C3 | C4 | C5 | 121.5° | 119.9° |
| C3 | C4 | H4 | 119.2° | 120.0° |
| C3 | N7 | C8 | 128.4° | 124.4° |
| C3 | N7 | N11 | 123.1° | 124.3° |
| C5 | C4 | H4 | 119.3° | 120.1° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| C5 | C6 | S22 | 118.1° | 119.9° |
| C6 | S22 | O23 | 110.6° | 105.8° |
| C6 | S22 | O24 | 110.1° | 105.7° |
| C6 | S22 | N25 | 109.1° | 107.4° |
| C8 | N7 | N11 | 108.5° | 111.3° |
| N7 | C8 | C9 | 106.5° | 106.3° |
| N7 | C8 | C12 | 133.3° | 134.7° |
| N7 | N11 | C10 | 109.5° | 111.8° |
| C9 | C8 | C12 | 120.2° | 119.1° |
| C8 | C9 | C10 | 106.8° | 104.4° |
| C8 | C9 | C13 | 121.8° | 120.5° |
| C8 | C12 | C15 | 122.0° | 119.3° |
| C8 | C12 | C16 | 131.9° | 133.7° |
| C10 | C9 | C13 | 130.9° | 135.1° |
| C9 | C10 | N11 | 108.7° | 106.3° |
| C9 | C10 | C19 | 126.9° | 126.9° |
| C9 | C13 | C14 | 115.6° | 120.4° |
| C9 | C13 | H13 | 122.2° | 119.8° |
| N11 | C10 | C19 | 124.4° | 126.8° |
| C10 | C19 | N20 | 118.8° | 120.0° |
| C10 | C19 | O21 | 122.1° | 120.0° |
| C15 | C12 | C16 | 106.1° | 107.0° |
| C12 | C15 | C14 | 122.6° | 120.2° |
| C12 | C15 | N17 | 108.0° | 106.6° |
| C12 | C16 | N18 | 108.3° | 108.6° |
| C12 | C16 | H16 | 125.8° | 125.7° |
| C14 | C13 | H13 | 122.2° | 119.8° |
| C13 | C14 | C15 | 115.8° | 120.5° |
| C13 | C14 | H14 | 122.1° | 119.8° |
| C15 | C14 | H14 | 122.1° | 119.7° |
| C14 | C15 | N17 | 129.4° | 133.2° |
| C15 | N17 | N18 | 109.0° | 108.1° |
| C15 | N17 | H17 | 125.5° | 125.9° |
| N18 | C16 | H16 | 125.9° | 125.7° |
| C16 | N18 | N17 | 108.5° | 109.7° |
| N18 | N17 | H17 | 125.5° | 126.0° |
| N20 | C19 | O21 | 119.1° | 120.0° |
| C19 | N20 | H201 | 126.1° | 120.0° |
| C19 | N20 | H202 | 107.7° | 119.9° |
| H201 | N20 | H202 | 126.1° | 120.1° |
| O23 | S22 | O24 | 110.7° | 125.4° |
| O23 | S22 | N25 | 107.9° | 105.8° |
| O24 | S22 | N25 | 108.4° | 105.8° |
| S22 | N25 | H251 | 109.5° | 120.0° |
| S22 | N25 | H252 | 109.5° | 120.0° |
| H251 | N25 | H252 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | N7 | 179.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | S22 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | S22 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | S22 | O23 | 111.8° | 157.4° |
| C1 | C6 | S22 | O24 | 10.9° | 22.6° |
| C1 | C6 | S22 | N25 | 129.7° | 90.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.6° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H1 | C1 | C6 | C5 | 180.0° | 179.9° |
| H1 | C1 | C6 | S22 | 0.1° | 0.1° |
| C2 | C3 | C4 | N7 | 179.4° | 179.7° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | H4 | 179.6° | 179.8° |
| C2 | C3 | N7 | C8 | 112.6° | 40.3° |
| C2 | C3 | N7 | N11 | 68.2° | 139.7° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | N7 | 0.4° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | N7 | C8 | 68.0° | 140.0° |
| C4 | C3 | N7 | N11 | 111.2° | 40.0° |
| N7 | C3 | C4 | C5 | 179.7° | 180.0° |
| N7 | C3 | C4 | H4 | 0.3° | 0.1° |
| C3 | N7 | C8 | N11 | 179.3° | 180.0° |
| C3 | N7 | C8 | C9 | 179.2° | 179.7° |
| C3 | N7 | C8 | C12 | 0.5° | 0.0° |
| C3 | N7 | N11 | C10 | 179.2° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | S22 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | S22 | O23 | 68.2° | 22.6° |
| C5 | C6 | S22 | O24 | 169.1° | 157.4° |
| C5 | C6 | S22 | N25 | 50.3° | 90.0° |
| H5 | C5 | C6 | S22 | 0.1° | 0.0° |
| C6 | S22 | O23 | O24 | 122.3° | 123.1° |
| C6 | S22 | O23 | N25 | 119.2° | 113.7° |
| C6 | S22 | O24 | N25 | 119.2° | 113.7° |
| C6 | S22 | N25 | H251 | 123.3° | 0.0° |
| C6 | S22 | N25 | H252 | 116.7° | 180.0° |
| N7 | C8 | C9 | C12 | 179.8° | 179.8° |
| N7 | C8 | C9 | C10 | 0.0° | 0.4° |
| N7 | C8 | C9 | C13 | 172.4° | 179.7° |
| C8 | N7 | N11 | C10 | 0.1° | 0.0° |
| N7 | C8 | C12 | C15 | 179.3° | 180.0° |
| N7 | C8 | C12 | C16 | 0.3° | 0.1° |
| N11 | N7 | C8 | C9 | 0.1° | 0.2° |
| N11 | N7 | C8 | C12 | 179.8° | 180.0° |
| N7 | N11 | C10 | C9 | 0.1° | 0.2° |
| N7 | N11 | C10 | C19 | 179.7° | 180.0° |
| C8 | C9 | C10 | C13 | 171.5° | 179.2° |
| C8 | C9 | C10 | N11 | 0.1° | 0.3° |
| C8 | C9 | C10 | C19 | 179.7° | 179.9° |
| C9 | C8 | C12 | C15 | 0.3° | 0.2° |
| C9 | C8 | C12 | C16 | 180.0° | 179.7° |
| C8 | C9 | C13 | C14 | 15.6° | 0.6° |
| C8 | C9 | C13 | H13 | 164.4° | 179.7° |
| C12 | C8 | C9 | C10 | 179.7° | 179.9° |
| C12 | C8 | C9 | C13 | 7.8° | 0.5° |
| C8 | C12 | C15 | C16 | 179.8° | 179.9° |
| C8 | C12 | C15 | C14 | 0.1° | 0.0° |
| C8 | C12 | C15 | N17 | 179.6° | 179.9° |
| C8 | C12 | C16 | N18 | 179.6° | 180.0° |
| C8 | C12 | C16 | H16 | 0.4° | 0.1° |
| C9 | C10 | N11 | C19 | 179.8° | 179.8° |
| C10 | C9 | C13 | C14 | 174.0° | 179.6° |
| C10 | C9 | C13 | H13 | 6.0° | 0.6° |
| C9 | C10 | C19 | N20 | 179.9° | 179.7° |
| C9 | C10 | C19 | O21 | 0.0° | 0.3° |
| C13 | C9 | C10 | N11 | 171.4° | 179.5° |
| C13 | C9 | C10 | C19 | 8.8° | 0.7° |
| C9 | C13 | C14 | H13 | 180.0° | 179.8° |
| C9 | C13 | C14 | C15 | 15.0° | 0.3° |
| C9 | C13 | C14 | H14 | 165.0° | 179.7° |
| N11 | C10 | C19 | N20 | 0.1° | 0.0° |
| N11 | C10 | C19 | O21 | 179.8° | 180.0° |
| C10 | C19 | N20 | O21 | 179.8° | 180.0° |
| C10 | C19 | N20 | H201 | 0.0° | 180.0° |
| C10 | C19 | N20 | H202 | 180.0° | 0.3° |
| C12 | C15 | C14 | C13 | 8.2° | 0.0° |
| C12 | C15 | C14 | N17 | 179.4° | 180.0° |
| C12 | C15 | C14 | H14 | 171.7° | 180.0° |
| C15 | C12 | C16 | N18 | 0.1° | 0.0° |
| C15 | C12 | C16 | H16 | 179.9° | 180.0° |
| C12 | C15 | N17 | N18 | 0.1° | 0.0° |
| C12 | C15 | N17 | H17 | 179.9° | 180.0° |
| C16 | C12 | C15 | C14 | 179.6° | 180.0° |
| C16 | C12 | C15 | N17 | 0.1° | 0.0° |
| C12 | C16 | N18 | H16 | 180.0° | 180.0° |
| C12 | C16 | N18 | N17 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N17 | 172.4° | 180.0° |
| H13 | C13 | C14 | C15 | 165.0° | 179.9° |
| H13 | C13 | C14 | H14 | 15.0° | 0.0° |
| C14 | C15 | N17 | N18 | 179.6° | 180.0° |
| C14 | C15 | N17 | H17 | 0.4° | 0.0° |
| H14 | C14 | C15 | N17 | 7.7° | 0.1° |
| C15 | N17 | N18 | C16 | 0.1° | 0.0° |
| C15 | N17 | N18 | H17 | 180.0° | 180.0° |
| C16 | N18 | N17 | H17 | 179.9° | 180.0° |
| H16 | C16 | N18 | N17 | 180.0° | 180.0° |
| C19 | N20 | H201 | H202 | 180.0° | 179.7° |
| O21 | C19 | N20 | H201 | 179.8° | 0.0° |
| O21 | C19 | N20 | H202 | 0.2° | 179.7° |
| O23 | S22 | O24 | N25 | 118.2° | 123.2° |
| O23 | S22 | N25 | H251 | 116.6° | 112.6° |
| O23 | S22 | N25 | H252 | 3.5° | 67.4° |
| O24 | S22 | N25 | H251 | 3.4° | 112.6° |
| O24 | S22 | N25 | H252 | 123.4° | 67.4° |
| S22 | N25 | H251 | H252 | 120.0° | 180.0° |
