JCB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | HB | sing | 1.08Å | 0.92Å | |
| C3 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | HC | sing | 1.08Å | 0.94Å | |
| C5 | C7 | doub | 1.37Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C7 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | H4 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C15 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.40Å | Aromatic |
| N11 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| N11 | S6 | sing | 1.65Å | 1.65Å | |
| C13 | C15 | doub | 1.34Å | 1.34Å | Aromatic |
| C13 | HA | sing | 1.08Å | 0.92Å | |
| C15 | H1 | sing | 1.08Å | 1.10Å | |
| O21 | S6 | doub | 1.42Å | 1.42Å | |
| O24 | S6 | doub | 1.42Å | 1.42Å | |
| C25 | C28 | sing | 1.51Å | 1.53Å | |
| C25 | H2 | sing | 1.09Å | 1.12Å | |
| C25 | H10 | sing | 1.09Å | 1.12Å | |
| C25 | H11 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | C37 | sing | 1.38Å | 1.37Å | Aromatic |
| S6 | C33 | sing | 1.76Å | 1.76Å | |
| C29 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 0.98Å | |
| C31 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | H13 | sing | 1.08Å | 1.10Å | |
| C33 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | H3 | sing | 1.08Å | 1.10Å | |
| C37 | H37 | sing | 1.08Å | 0.90Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C10 | 117.0° | 119.8° |
| C3 | C1 | HB | 122.9° | 120.1° |
| C1 | C3 | C5 | 121.6° | 120.7° |
| C1 | C3 | HC | 119.0° | 119.7° |
| C10 | C1 | HB | 120.1° | 120.1° |
| C1 | C10 | C9 | 122.0° | 119.3° |
| C1 | C10 | N11 | 130.5° | 133.5° |
| C5 | C3 | HC | 119.4° | 119.7° |
| C3 | C5 | C7 | 121.3° | 120.6° |
| C3 | C5 | H5 | 120.3° | 119.7° |
| C7 | C5 | H5 | 118.4° | 119.7° |
| C5 | C7 | C9 | 118.8° | 119.8° |
| C5 | C7 | H4 | 119.3° | 120.1° |
| C9 | C7 | H4 | 121.9° | 120.1° |
| C7 | C9 | C10 | 119.3° | 120.0° |
| C7 | C9 | C15 | 133.3° | 134.0° |
| C10 | C9 | C15 | 107.3° | 106.0° |
| C9 | C10 | N11 | 107.5° | 107.2° |
| C9 | C15 | C13 | 108.5° | 107.0° |
| C9 | C15 | H1 | 128.5° | 126.5° |
| C10 | N11 | C13 | 107.2° | 109.9° |
| C10 | N11 | S6 | 127.1° | 125.1° |
| C13 | N11 | S6 | 123.0° | 125.0° |
| N11 | C13 | C15 | 109.4° | 109.9° |
| N11 | C13 | HA | 119.0° | 125.1° |
| N11 | S6 | O21 | 105.5° | 105.8° |
| N11 | S6 | O24 | 106.1° | 105.8° |
| N11 | S6 | C33 | 105.4° | 107.4° |
| C15 | C13 | HA | 131.6° | 125.0° |
| C13 | C15 | H1 | 123.0° | 126.5° |
| O21 | S6 | O24 | 121.0° | 125.3° |
| O21 | S6 | C33 | 108.6° | 105.7° |
| O24 | S6 | C33 | 109.1° | 105.7° |
| C28 | C25 | H2 | 109.9° | 109.4° |
| C28 | C25 | H10 | 115.9° | 109.5° |
| C28 | C25 | H11 | 109.9° | 109.5° |
| C25 | C28 | C29 | 115.9° | 120.0° |
| C25 | C28 | C37 | 123.6° | 120.0° |
| H2 | C25 | H10 | 109.9° | 109.4° |
| H2 | C25 | H11 | 100.3° | 109.5° |
| H10 | C25 | H11 | 109.9° | 109.5° |
| C29 | C28 | C37 | 120.5° | 119.9° |
| C28 | C29 | C31 | 120.3° | 120.0° |
| C28 | C29 | H29 | 120.8° | 119.9° |
| C28 | C37 | C35 | 120.7° | 120.0° |
| C28 | C37 | H37 | 123.5° | 119.9° |
| S6 | C33 | C31 | 119.2° | 120.0° |
| S6 | C33 | C35 | 119.4° | 120.0° |
| C31 | C29 | H29 | 118.8° | 120.0° |
| C29 | C31 | C33 | 118.7° | 120.0° |
| C29 | C31 | H13 | 120.3° | 120.0° |
| C33 | C31 | H13 | 121.0° | 120.1° |
| C31 | C33 | C35 | 121.4° | 120.0° |
| C33 | C35 | C37 | 118.3° | 120.0° |
| C33 | C35 | H3 | 120.7° | 120.0° |
| C37 | C35 | H3 | 121.0° | 120.0° |
| C35 | C37 | H37 | 115.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C10 | HB | 179.6° | 179.7° |
| C1 | C3 | C5 | HC | 179.1° | 179.8° |
| C1 | C3 | C5 | C7 | 0.1° | 0.1° |
| C1 | C3 | C5 | H5 | 179.9° | 180.0° |
| C3 | C1 | C10 | C9 | 0.9° | 0.6° |
| C3 | C1 | C10 | N11 | 178.9° | 179.7° |
| C10 | C1 | C3 | C5 | 0.6° | 0.4° |
| C10 | C1 | C3 | HC | 178.5° | 179.8° |
| C1 | C10 | C9 | C7 | 0.7° | 0.5° |
| C1 | C10 | C9 | N11 | 178.4° | 179.4° |
| C1 | C10 | C9 | C15 | 179.8° | 179.7° |
| C1 | C10 | N11 | C13 | 179.2° | 179.6° |
| C1 | C10 | N11 | S6 | 19.0° | 0.6° |
| HB | C1 | C3 | C5 | 179.0° | 180.0° |
| HB | C1 | C3 | HC | 1.9° | 0.1° |
| HB | C1 | C10 | C9 | 178.7° | 179.8° |
| HB | C1 | C10 | N11 | 0.7° | 0.6° |
| C3 | C5 | C7 | H5 | 180.0° | 179.9° |
| C3 | C5 | C7 | C9 | 0.1° | 0.1° |
| C3 | C5 | C7 | H4 | 179.9° | 179.9° |
| HC | C3 | C5 | C7 | 179.0° | 180.0° |
| HC | C3 | C5 | H5 | 1.0° | 0.1° |
| C5 | C7 | C9 | H4 | 180.0° | 180.0° |
| C5 | C7 | C9 | C10 | 0.2° | 0.3° |
| C5 | C7 | C9 | C15 | 179.6° | 180.0° |
| H5 | C5 | C7 | C9 | 179.9° | 180.0° |
| H5 | C5 | C7 | H4 | 0.1° | 0.0° |
| C7 | C9 | C10 | C15 | 179.5° | 179.8° |
| C7 | C9 | C10 | N11 | 179.1° | 179.9° |
| C7 | C9 | C15 | C13 | 178.9° | 180.0° |
| C7 | C9 | C15 | H1 | 1.1° | 0.1° |
| H4 | C7 | C9 | C10 | 179.8° | 179.8° |
| H4 | C7 | C9 | C15 | 0.4° | 0.1° |
| C9 | C10 | N11 | C13 | 2.6° | 0.3° |
| C9 | C10 | N11 | S6 | 159.2° | 179.9° |
| C10 | C9 | C15 | C13 | 0.5° | 0.2° |
| C10 | C9 | C15 | H1 | 179.5° | 179.8° |
| C15 | C9 | C10 | N11 | 1.3° | 0.4° |
| C9 | C15 | C13 | N11 | 2.2° | 0.0° |
| C9 | C15 | C13 | H1 | 180.0° | 180.0° |
| C9 | C15 | C13 | HA | 179.5° | 180.0° |
| C10 | N11 | C13 | S6 | 162.8° | 179.8° |
| C10 | N11 | C13 | C15 | 3.0° | 0.2° |
| C10 | N11 | C13 | HA | 179.3° | 179.8° |
| C10 | N11 | S6 | O21 | 36.7° | 52.3° |
| C10 | N11 | S6 | O24 | 166.2° | 172.8° |
| C10 | N11 | S6 | C33 | 78.2° | 60.2° |
| N11 | C13 | C15 | HA | 177.3° | 180.0° |
| N11 | C13 | C15 | H1 | 177.8° | 180.0° |
| C13 | N11 | S6 | O21 | 164.1° | 127.4° |
| C13 | N11 | S6 | O24 | 34.6° | 7.4° |
| C13 | N11 | S6 | C33 | 81.0° | 120.0° |
| S6 | N11 | C13 | C15 | 159.7° | 180.0° |
| S6 | N11 | C13 | HA | 18.0° | 0.0° |
| N11 | S6 | O21 | O24 | 120.2° | 123.2° |
| N11 | S6 | O21 | C33 | 112.6° | 113.7° |
| N11 | S6 | O24 | C33 | 113.1° | 113.7° |
| N11 | S6 | C33 | C31 | 48.4° | 90.0° |
| N11 | S6 | C33 | C35 | 133.8° | 90.1° |
| HA | C13 | C15 | H1 | 0.5° | 0.0° |
| O21 | S6 | O24 | C33 | 127.0° | 123.0° |
| O21 | S6 | C33 | C31 | 64.3° | 22.6° |
| O21 | S6 | C33 | C35 | 113.5° | 157.3° |
| O24 | S6 | C33 | C31 | 162.0° | 157.3° |
| O24 | S6 | C33 | C35 | 20.3° | 22.6° |
| C28 | C25 | H2 | H10 | 128.6° | 119.9° |
| C28 | C25 | H2 | H11 | 115.7° | 120.1° |
| C28 | C25 | H10 | H11 | 125.3° | 120.1° |
| C25 | C28 | C29 | C37 | 179.3° | 179.6° |
| C25 | C28 | C29 | C31 | 179.6° | 180.0° |
| C25 | C28 | C29 | H29 | 3.0° | 0.1° |
| C25 | C28 | C37 | C35 | 179.3° | 179.8° |
| C25 | C28 | C37 | H37 | 3.6° | 0.3° |
| H2 | C25 | H10 | H11 | 109.5° | 120.0° |
| H2 | C25 | C28 | C29 | 54.7° | 90.1° |
| H2 | C25 | C28 | C37 | 126.0° | 90.3° |
| H10 | C25 | C28 | C29 | 180.0° | 150.0° |
| H10 | C25 | C28 | C37 | 0.7° | 29.6° |
| H11 | C25 | C28 | C29 | 54.8° | 29.9° |
| H11 | C25 | C28 | C37 | 124.5° | 149.7° |
| C28 | C29 | C31 | H29 | 176.7° | 179.9° |
| C28 | C29 | C31 | C33 | 0.1° | 0.1° |
| C28 | C29 | C31 | H13 | 179.9° | 179.9° |
| C29 | C28 | C37 | C35 | 1.5° | 0.5° |
| C29 | C28 | C37 | H37 | 177.2° | 179.9° |
| C37 | C28 | C29 | C31 | 1.1° | 0.4° |
| C37 | C28 | C29 | H29 | 177.7° | 179.8° |
| C28 | C37 | C35 | C33 | 1.0° | 0.5° |
| C28 | C37 | C35 | H37 | 176.0° | 179.6° |
| C28 | C37 | C35 | H3 | 179.0° | 179.6° |
| S6 | C33 | C31 | C29 | 177.3° | 180.0° |
| S6 | C33 | C31 | C35 | 177.7° | 179.9° |
| S6 | C33 | C31 | H13 | 2.7° | 0.1° |
| S6 | C33 | C35 | C37 | 177.7° | 179.9° |
| S6 | C33 | C35 | H3 | 2.3° | 0.0° |
| C29 | C31 | C33 | H13 | 180.0° | 180.0° |
| C29 | C31 | C33 | C35 | 0.4° | 0.1° |
| H29 | C29 | C31 | C33 | 176.8° | 180.0° |
| H29 | C29 | C31 | H13 | 3.2° | 0.0° |
| C31 | C33 | C35 | C37 | 0.0° | 0.2° |
| C31 | C33 | C35 | H3 | 180.0° | 179.9° |
| H13 | C31 | C33 | C35 | 179.6° | 179.9° |
| C33 | C35 | C37 | H3 | 180.0° | 179.9° |
| C33 | C35 | C37 | H37 | 176.9° | 180.0° |
| H3 | C35 | C37 | H37 | 3.0° | 0.1° |
