M5P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C12 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C12 | O1 | sing | 1.34Å | 1.23Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C11 | S1 | sing | 1.81Å | 1.83Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| S1 | HS1 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C6 | C1 | H1 | 119.9° | 119.9° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | C7 | 119.2° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C7 | C8 | 108.3° | 109.5° |
| C6 | C7 | H71 | 109.8° | 109.5° |
| C6 | C7 | H72 | 110.1° | 109.5° |
| C8 | C7 | H71 | 109.9° | 109.4° |
| C8 | C7 | H72 | 110.1° | 109.5° |
| C7 | C8 | C9 | 113.4° | 109.4° |
| C7 | C8 | H81 | 108.2° | 109.4° |
| C7 | C8 | H82 | 107.3° | 109.5° |
| H71 | C7 | H72 | 108.6° | 109.5° |
| C9 | C8 | H81 | 108.2° | 109.5° |
| C9 | C8 | H82 | 107.3° | 109.5° |
| C8 | C9 | C10 | 108.9° | 109.5° |
| C8 | C9 | H91 | 109.7° | 109.5° |
| C8 | C9 | H92 | 109.8° | 109.5° |
| H81 | C8 | H82 | 112.6° | 109.4° |
| C10 | C9 | H91 | 109.6° | 109.4° |
| C10 | C9 | H92 | 109.8° | 109.4° |
| C9 | C10 | C12 | 112.7° | 109.5° |
| C9 | C10 | C11 | 111.9° | 109.5° |
| C9 | C10 | H10 | 105.9° | 109.5° |
| H91 | C9 | H92 | 109.0° | 109.5° |
| C12 | C10 | C11 | 110.6° | 109.5° |
| C12 | C10 | H10 | 107.3° | 109.5° |
| C10 | C12 | O2 | 119.6° | 120.0° |
| C10 | C12 | O1 | 121.0° | 120.0° |
| C11 | C10 | H10 | 108.1° | 109.4° |
| C10 | C11 | S1 | 110.0° | 109.5° |
| C10 | C11 | H111 | 109.3° | 109.5° |
| C10 | C11 | H112 | 109.2° | 109.4° |
| O2 | C12 | O1 | 119.4° | 120.0° |
| C12 | O1 | HO1 | 109.5° | 116.9° |
| S1 | C11 | H111 | 109.3° | 109.5° |
| S1 | C11 | H112 | 109.2° | 109.5° |
| C11 | S1 | HS1 | 109.5° | 103.0° |
| H111 | C11 | H112 | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | C7 | 171.6° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.1° |
| C1 | C6 | C5 | C7 | 172.3° | 179.9° |
| C1 | C6 | C5 | H5 | 179.1° | 180.0° |
| C1 | C6 | C7 | C8 | 114.7° | 90.0° |
| C1 | C6 | C7 | H71 | 5.3° | 150.0° |
| C1 | C6 | C7 | H72 | 124.8° | 30.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.7° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | C6 | C5 | 179.2° | 179.6° |
| H1 | C1 | C6 | C7 | 8.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 171.4° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.9° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C5 | C6 | C7 | C8 | 57.7° | 90.1° |
| C5 | C6 | C7 | H71 | 177.7° | 29.9° |
| C5 | C6 | C7 | H72 | 62.8° | 149.9° |
| H5 | C5 | C6 | C7 | 8.6° | 0.1° |
| C6 | C7 | C8 | H71 | 120.0° | 120.0° |
| C6 | C7 | C8 | H72 | 120.5° | 120.0° |
| C6 | C7 | H71 | H72 | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 141.1° | 180.0° |
| C6 | C7 | C8 | H81 | 98.9° | 59.9° |
| C6 | C7 | C8 | H82 | 22.8° | 60.0° |
| C8 | C7 | H71 | H72 | 120.5° | 120.0° |
| C7 | C8 | C9 | H81 | 120.0° | 120.0° |
| C7 | C8 | C9 | H82 | 118.3° | 120.0° |
| C7 | C8 | H81 | H82 | 118.3° | 120.0° |
| C7 | C8 | C9 | C10 | 162.5° | 174.9° |
| C7 | C8 | C9 | H91 | 42.5° | 65.2° |
| C7 | C8 | C9 | H92 | 77.3° | 54.9° |
| H71 | C7 | C8 | C9 | 21.1° | 60.0° |
| H71 | C7 | C8 | H81 | 141.1° | 179.9° |
| H71 | C7 | C8 | H82 | 97.2° | 60.0° |
| H72 | C7 | C8 | C9 | 98.4° | 60.0° |
| H72 | C7 | C8 | H81 | 21.6° | 60.1° |
| H72 | C7 | C8 | H82 | 143.3° | 180.0° |
| C9 | C8 | H81 | H82 | 118.4° | 120.1° |
| C8 | C9 | C10 | H91 | 120.0° | 120.0° |
| C8 | C9 | C10 | H92 | 120.2° | 120.0° |
| C8 | C9 | H91 | H92 | 120.2° | 120.1° |
| C8 | C9 | C10 | C12 | 164.9° | 66.5° |
| C8 | C9 | C10 | C11 | 69.7° | 173.4° |
| C8 | C9 | C10 | H10 | 47.9° | 53.5° |
| H81 | C8 | C9 | C10 | 77.5° | 54.9° |
| H81 | C8 | C9 | H91 | 162.5° | 174.8° |
| H81 | C8 | C9 | H92 | 42.7° | 65.1° |
| H82 | C8 | C9 | C10 | 44.2° | 65.2° |
| H82 | C8 | C9 | H91 | 75.8° | 54.8° |
| H82 | C8 | C9 | H92 | 164.5° | 174.9° |
| C10 | C9 | H91 | H92 | 120.2° | 119.9° |
| C9 | C10 | C12 | C11 | 126.1° | 120.0° |
| C9 | C10 | C12 | H10 | 116.2° | 120.0° |
| C9 | C10 | C11 | H10 | 116.3° | 120.0° |
| C9 | C10 | C12 | O2 | 99.8° | 0.0° |
| C9 | C10 | C12 | O1 | 81.8° | 180.0° |
| C9 | C10 | C11 | S1 | 110.9° | 65.7° |
| C9 | C10 | C11 | H111 | 129.1° | 174.3° |
| C9 | C10 | C11 | H112 | 8.9° | 54.3° |
| H91 | C9 | C10 | C12 | 44.9° | 53.5° |
| H91 | C9 | C10 | C11 | 170.3° | 66.5° |
| H91 | C9 | C10 | H10 | 72.1° | 173.5° |
| H92 | C9 | C10 | C12 | 74.9° | 173.4° |
| H92 | C9 | C10 | C11 | 50.6° | 53.4° |
| H92 | C9 | C10 | H10 | 168.1° | 66.6° |
| C12 | C10 | C11 | H10 | 117.2° | 120.0° |
| C10 | C12 | O2 | O1 | 178.5° | 180.0° |
| C10 | C12 | O1 | HO1 | 178.4° | 180.0° |
| C12 | C10 | C11 | S1 | 122.6° | 174.3° |
| C12 | C10 | C11 | H111 | 2.6° | 54.3° |
| C12 | C10 | C11 | H112 | 117.6° | 65.7° |
| C11 | C10 | C12 | O2 | 134.1° | 120.0° |
| C11 | C10 | C12 | O1 | 44.3° | 60.0° |
| C10 | C11 | S1 | H111 | 120.0° | 120.0° |
| C10 | C11 | S1 | H112 | 119.8° | 120.0° |
| C10 | C11 | H111 | H112 | 119.8° | 120.0° |
| C10 | C11 | S1 | HS1 | 44.2° | 180.0° |
| H10 | C10 | C12 | O2 | 16.4° | 120.0° |
| H10 | C10 | C12 | O1 | 162.0° | 60.0° |
| H10 | C10 | C11 | S1 | 5.4° | 54.3° |
| H10 | C10 | C11 | H111 | 114.6° | 65.7° |
| H10 | C10 | C11 | H112 | 125.2° | 174.3° |
| O2 | C12 | O1 | HO1 | 0.0° | 0.0° |
| S1 | C11 | H111 | H112 | 119.8° | 120.0° |
| H111 | C11 | S1 | HS1 | 75.8° | 60.0° |
| H112 | C11 | S1 | HS1 | 164.0° | 60.0° |
