MJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.36Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.46Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.29Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.47Å | 1.50Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.47Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.47Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.37Å | Aromatic |
| C17 | C4 | doub | 1.39Å | 1.46Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.48Å | Aromatic |
| C4 | S2 | sing | 1.76Å | 1.75Å | |
| C7 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | S2 | sing | 1.66Å | 1.58Å | |
| S2 | O1 | doub | 1.42Å | 1.58Å | |
| S2 | O18 | doub | 1.42Å | 1.44Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 109.6° | 119.6° |
| C13 | C14 | C15 | 125.9° | 121.7° |
| C13 | C14 | H5 | 117.1° | 119.1° |
| C14 | C13 | H6 | 125.2° | 120.2° |
| C13 | C12 | C11 | 118.2° | 121.2° |
| C13 | C12 | C17 | 126.3° | 118.7° |
| C12 | C13 | H6 | 125.2° | 120.2° |
| C14 | C15 | C16 | 124.6° | 121.7° |
| C14 | C15 | H4 | 117.7° | 119.1° |
| C15 | C14 | H5 | 117.0° | 119.2° |
| C12 | C11 | C10 | 126.1° | 119.6° |
| C11 | C12 | C17 | 115.4° | 120.2° |
| C12 | C11 | H7 | 117.0° | 120.2° |
| C11 | C10 | C9 | 120.8° | 121.1° |
| C11 | C10 | C5 | 118.6° | 120.2° |
| C10 | C11 | H7 | 117.0° | 120.2° |
| C12 | C17 | C16 | 111.4° | 118.7° |
| C12 | C17 | C4 | 117.3° | 120.3° |
| C15 | C16 | C17 | 121.0° | 119.6° |
| C15 | C16 | H3 | 119.5° | 120.2° |
| C16 | C15 | H4 | 117.7° | 119.2° |
| C10 | C9 | C8 | 121.9° | 119.6° |
| C9 | C10 | C5 | 120.5° | 118.7° |
| C10 | C9 | H8 | 119.1° | 120.2° |
| C9 | C8 | C7 | 116.9° | 121.7° |
| C8 | C9 | H8 | 119.0° | 120.2° |
| C9 | C8 | H9 | 121.6° | 119.2° |
| C10 | C5 | C4 | 121.2° | 120.3° |
| C10 | C5 | C6 | 117.3° | 118.7° |
| C16 | C17 | C4 | 130.1° | 121.0° |
| C17 | C16 | H3 | 119.5° | 120.2° |
| C17 | C4 | C5 | 119.5° | 119.5° |
| C17 | C4 | S2 | 120.3° | 120.3° |
| C8 | C7 | C6 | 120.5° | 121.7° |
| C7 | C8 | H9 | 121.6° | 119.1° |
| C8 | C7 | H10 | 119.8° | 119.2° |
| C4 | C5 | C6 | 121.2° | 121.1° |
| C5 | C4 | S2 | 119.6° | 120.2° |
| C5 | C6 | C7 | 122.6° | 119.6° |
| C5 | C6 | H11 | 118.7° | 120.2° |
| C4 | S2 | N3 | 110.5° | 107.2° |
| C4 | S2 | O1 | 105.3° | 106.4° |
| C4 | S2 | O18 | 109.3° | 106.4° |
| C6 | C7 | H10 | 119.8° | 119.1° |
| C7 | C6 | H11 | 118.7° | 120.2° |
| N3 | S2 | O1 | 106.1° | 106.4° |
| N3 | S2 | O18 | 110.2° | 106.4° |
| S2 | N3 | H1 | 109.5° | 120.0° |
| S2 | N3 | H2 | 109.5° | 120.0° |
| O1 | S2 | O18 | 115.3° | 123.1° |
| H1 | N3 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.2° | 180.0° |
| C14 | C13 | C12 | C17 | 5.0° | 0.1° |
| C13 | C14 | C15 | C16 | 14.9° | 0.0° |
| C13 | C14 | C15 | H4 | 165.1° | 179.9° |
| C12 | C13 | C14 | C15 | 12.2° | 0.1° |
| C13 | C12 | C11 | C17 | 176.2° | 179.8° |
| C13 | C12 | C11 | C10 | 178.3° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.1° |
| C13 | C12 | C17 | C4 | 168.8° | 179.9° |
| C12 | C13 | C14 | H5 | 167.8° | 179.9° |
| C13 | C12 | C11 | H7 | 1.7° | 0.1° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 8.0° | 0.1° |
| C14 | C15 | C16 | H3 | 172.0° | 180.0° |
| C15 | C14 | C13 | H6 | 167.8° | 180.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 169.6° | 180.0° |
| C12 | C11 | C10 | C5 | 12.5° | 0.1° |
| C11 | C12 | C17 | C16 | 176.0° | 179.9° |
| C11 | C12 | C17 | C4 | 7.0° | 0.1° |
| C11 | C12 | C13 | H6 | 0.8° | 0.1° |
| C10 | C11 | C12 | C17 | 5.5° | 0.1° |
| C11 | C10 | C9 | C5 | 177.8° | 179.9° |
| C11 | C10 | C9 | C8 | 179.7° | 180.0° |
| C11 | C10 | C5 | C4 | 5.9° | 0.4° |
| C11 | C10 | C5 | C6 | 179.5° | 180.0° |
| C11 | C10 | C9 | H8 | 0.3° | 0.0° |
| C12 | C17 | C16 | C15 | 1.0° | 0.0° |
| C12 | C17 | C16 | C4 | 167.2° | 180.0° |
| C12 | C17 | C4 | C5 | 12.8° | 0.2° |
| C12 | C17 | C4 | S2 | 158.8° | 179.9° |
| C12 | C17 | C16 | H3 | 179.0° | 180.0° |
| C17 | C12 | C13 | H6 | 174.9° | 180.0° |
| C17 | C12 | C11 | H7 | 174.5° | 179.9° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C15 | C16 | C17 | C4 | 166.2° | 180.0° |
| C16 | C15 | C14 | H5 | 165.2° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 3.0° | 0.0° |
| C9 | C10 | C5 | C4 | 176.2° | 179.7° |
| C9 | C10 | C5 | C6 | 2.6° | 0.1° |
| C9 | C10 | C11 | H7 | 10.4° | 0.0° |
| C10 | C9 | C8 | H9 | 177.0° | 180.0° |
| C8 | C9 | C10 | C5 | 1.8° | 0.1° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 7.1° | 0.2° |
| C9 | C8 | C7 | H10 | 172.9° | 179.9° |
| C10 | C5 | C4 | C17 | 6.3° | 0.4° |
| C10 | C5 | C4 | C6 | 173.3° | 179.6° |
| C10 | C5 | C4 | S2 | 165.3° | 179.8° |
| C10 | C5 | C6 | C7 | 1.6° | 0.1° |
| C5 | C10 | C11 | H7 | 167.5° | 179.9° |
| C5 | C10 | C9 | H8 | 178.2° | 179.9° |
| C10 | C5 | C6 | H11 | 178.4° | 180.0° |
| C16 | C17 | C4 | C5 | 179.3° | 179.8° |
| C16 | C17 | C4 | S2 | 7.8° | 0.0° |
| C17 | C16 | C15 | H4 | 172.0° | 180.0° |
| C17 | C4 | C5 | S2 | 171.6° | 179.7° |
| C17 | C4 | C5 | C6 | 167.1° | 179.9° |
| C17 | C4 | S2 | N3 | 18.0° | 89.9° |
| C17 | C4 | S2 | O1 | 132.1° | 23.7° |
| C17 | C4 | S2 | O18 | 103.4° | 156.6° |
| C4 | C17 | C16 | H3 | 13.8° | 0.0° |
| C8 | C7 | C6 | C5 | 6.6° | 0.2° |
| C8 | C7 | C6 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 177.0° | 180.0° |
| C8 | C7 | C6 | H11 | 173.4° | 179.9° |
| C4 | C5 | C6 | C7 | 172.0° | 179.5° |
| C5 | C4 | S2 | N3 | 153.6° | 89.9° |
| C5 | C4 | S2 | O1 | 39.4° | 156.5° |
| C5 | C4 | S2 | O18 | 85.0° | 23.7° |
| C4 | C5 | C6 | H11 | 8.0° | 0.3° |
| C6 | C5 | C4 | S2 | 21.3° | 0.2° |
| C5 | C6 | C7 | H11 | 180.0° | 179.9° |
| C5 | C6 | C7 | H10 | 173.4° | 179.9° |
| C4 | S2 | N3 | O1 | 113.6° | 113.5° |
| C4 | S2 | N3 | O18 | 120.9° | 113.5° |
| C4 | S2 | O1 | O18 | 120.6° | 122.9° |
| C4 | S2 | N3 | H1 | 180.0° | 180.0° |
| C4 | S2 | N3 | H2 | 60.0° | 0.0° |
| C6 | C7 | C8 | H9 | 172.9° | 179.8° |
| N3 | S2 | O1 | O18 | 122.3° | 123.0° |
| S2 | N3 | H1 | H2 | 120.0° | 180.0° |
| O1 | S2 | N3 | H1 | 66.4° | 66.4° |
| O1 | S2 | N3 | H2 | 53.7° | 113.6° |
| O18 | S2 | N3 | H1 | 59.1° | 66.5° |
| O18 | S2 | N3 | H2 | 179.1° | 113.5° |
| H3 | C16 | C15 | H4 | 8.0° | 0.1° |
| H4 | C15 | C14 | H5 | 14.9° | 0.1° |
| H5 | C14 | C13 | H6 | 12.2° | 0.0° |
| H8 | C9 | C8 | H9 | 3.0° | 0.0° |
| H9 | C8 | C7 | H10 | 7.1° | 0.1° |
| H10 | C7 | C6 | H11 | 6.6° | 0.0° |
