MHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.81Å | 1.81Å | |
| S1 | H1 | sing | 1.34Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O5 | doub | 1.21Å | 1.22Å | |
| C4 | N6 | sing | 1.35Å | 1.34Å | |
| N6 | C7 | sing | 1.47Å | 1.47Å | |
| N6 | C11 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | doub | 1.35Å | 1.49Å | Aromatic |
| C9 | C14 | sing | 1.45Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| N12 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C14 | C13 | doub | 1.42Å | 1.47Å | Aromatic |
| C14 | C18 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C15 | sing | 1.39Å | 1.45Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C18 | C17 | doub | 1.37Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | H1 | 109.0° | 100.0° |
| S1 | C2 | C3 | 109.0° | 109.4° |
| S1 | C2 | H21 | 112.4° | 109.4° |
| S1 | C2 | H22 | 112.4° | 109.4° |
| C3 | C2 | H21 | 112.3° | 109.5° |
| C3 | C2 | H22 | 112.3° | 109.4° |
| C2 | C3 | C4 | 109.8° | 109.5° |
| C2 | C3 | H31 | 112.1° | 109.5° |
| C2 | C3 | H32 | 112.1° | 109.5° |
| H21 | C2 | H22 | 98.0° | 109.6° |
| C4 | C3 | H31 | 112.1° | 109.4° |
| C4 | C3 | H32 | 112.1° | 109.5° |
| C3 | C4 | O5 | 119.2° | 119.9° |
| C3 | C4 | N6 | 118.2° | 120.0° |
| H31 | C3 | H32 | 98.3° | 109.4° |
| O5 | C4 | N6 | 122.6° | 120.1° |
| C4 | N6 | C7 | 121.2° | 120.8° |
| C4 | N6 | C11 | 123.4° | 120.9° |
| C7 | N6 | C11 | 115.4° | 118.3° |
| N6 | C7 | C8 | 108.1° | 109.0° |
| N6 | C7 | H71 | 112.7° | 109.5° |
| N6 | C7 | H72 | 112.7° | 109.5° |
| N6 | C11 | C10 | 105.2° | 107.7° |
| N6 | C11 | H111 | 113.8° | 110.0° |
| N6 | C11 | H112 | 113.8° | 109.5° |
| C8 | C7 | H71 | 112.7° | 109.6° |
| C8 | C7 | H72 | 112.7° | 109.6° |
| C7 | C8 | C9 | 108.2° | 109.1° |
| C7 | C8 | H81 | 112.7° | 109.6° |
| C7 | C8 | H82 | 112.7° | 109.6° |
| H71 | C7 | H72 | 97.8° | 109.6° |
| C9 | C8 | H81 | 112.7° | 109.6° |
| C9 | C8 | H82 | 112.7° | 109.5° |
| C8 | C9 | C10 | 124.4° | 124.7° |
| C8 | C9 | C14 | 132.6° | 128.3° |
| H81 | C8 | H82 | 97.7° | 109.5° |
| C10 | C9 | C14 | 103.0° | 107.0° |
| C9 | C10 | C11 | 119.8° | 123.5° |
| C9 | C10 | N12 | 111.0° | 109.9° |
| C9 | C14 | C13 | 109.8° | 106.1° |
| C9 | C14 | C18 | 127.6° | 132.6° |
| C11 | C10 | N12 | 129.2° | 126.6° |
| C10 | C11 | H111 | 113.8° | 109.9° |
| C10 | C11 | H112 | 113.8° | 109.8° |
| C10 | N12 | C13 | 108.1° | 109.7° |
| C10 | N12 | H12 | 126.3° | 125.1° |
| H111 | C11 | H112 | 96.7° | 109.9° |
| C13 | N12 | H12 | 125.6° | 125.2° |
| N12 | C13 | C14 | 108.1° | 107.3° |
| N12 | C13 | C15 | 136.4° | 132.1° |
| C13 | C14 | C18 | 122.6° | 121.3° |
| C14 | C13 | C15 | 115.6° | 120.6° |
| C14 | C18 | C17 | 117.8° | 116.9° |
| C14 | C18 | H18 | 122.6° | 121.6° |
| C13 | C15 | C16 | 120.4° | 116.9° |
| C13 | C15 | H15 | 121.4° | 121.5° |
| C16 | C15 | H15 | 118.1° | 121.5° |
| C15 | C16 | C17 | 122.5° | 122.3° |
| C15 | C16 | H16 | 118.8° | 118.9° |
| C17 | C18 | H18 | 119.6° | 121.6° |
| C18 | C17 | C16 | 121.2° | 122.1° |
| C18 | C17 | H17 | 119.3° | 118.9° |
| C16 | C17 | H17 | 119.6° | 119.0° |
| C17 | C16 | H16 | 118.7° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 125.3° | 119.9° |
| S1 | C2 | C3 | H22 | 125.3° | 119.9° |
| S1 | C2 | H21 | H22 | 118.3° | 120.0° |
| S1 | C2 | C3 | C4 | 71.6° | 180.0° |
| S1 | C2 | C3 | H31 | 163.2° | 60.0° |
| S1 | C2 | C3 | H32 | 53.7° | 60.0° |
| H1 | S1 | C2 | C3 | 180.0° | 180.0° |
| H1 | S1 | C2 | H21 | 54.8° | 60.1° |
| H1 | S1 | C2 | H22 | 54.7° | 60.1° |
| C3 | C2 | H21 | H22 | 118.2° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 118.0° | 120.0° |
| C2 | C3 | C4 | O5 | 65.9° | 0.1° |
| C2 | C3 | C4 | N6 | 113.9° | 180.0° |
| H21 | C2 | C3 | C4 | 53.7° | 60.1° |
| H21 | C2 | C3 | H31 | 71.5° | 180.0° |
| H21 | C2 | C3 | H32 | 179.0° | 60.0° |
| H22 | C2 | C3 | C4 | 163.1° | 60.1° |
| H22 | C2 | C3 | H31 | 37.9° | 59.9° |
| H22 | C2 | C3 | H32 | 71.6° | 179.9° |
| C4 | C3 | H31 | H32 | 118.0° | 120.0° |
| C3 | C4 | O5 | N6 | 179.8° | 179.9° |
| C3 | C4 | N6 | C7 | 149.7° | 180.0° |
| C3 | C4 | N6 | C11 | 31.5° | 0.3° |
| H31 | C3 | C4 | O5 | 59.4° | 120.1° |
| H31 | C3 | C4 | N6 | 120.8° | 60.0° |
| H32 | C3 | C4 | O5 | 168.8° | 120.0° |
| H32 | C3 | C4 | N6 | 11.4° | 59.9° |
| O5 | C4 | N6 | C7 | 30.2° | 0.1° |
| O5 | C4 | N6 | C11 | 148.7° | 179.8° |
| C4 | N6 | C7 | C11 | 178.9° | 179.8° |
| C4 | N6 | C7 | C8 | 103.1° | 115.6° |
| C4 | N6 | C7 | H71 | 131.6° | 124.5° |
| C4 | N6 | C7 | H72 | 22.1° | 4.3° |
| C4 | N6 | C11 | C10 | 119.3° | 135.6° |
| C4 | N6 | C11 | H111 | 5.9° | 15.9° |
| C4 | N6 | C11 | H112 | 115.4° | 104.9° |
| N6 | C7 | C8 | H71 | 125.2° | 119.8° |
| N6 | C7 | C8 | H72 | 125.2° | 119.8° |
| N6 | C7 | H71 | H72 | 118.7° | 120.2° |
| N6 | C7 | C8 | C9 | 43.9° | 45.2° |
| N6 | C7 | C8 | H81 | 169.2° | 165.1° |
| N6 | C7 | C8 | H82 | 81.4° | 74.7° |
| C7 | N6 | C11 | C10 | 59.6° | 44.1° |
| C7 | N6 | C11 | H111 | 175.2° | 163.8° |
| C7 | N6 | C11 | H112 | 65.7° | 75.3° |
| C11 | N6 | C7 | C8 | 75.8° | 64.1° |
| C11 | N6 | C7 | H71 | 49.4° | 55.8° |
| C11 | N6 | C7 | H72 | 158.9° | 176.0° |
| N6 | C11 | C10 | C9 | 20.4° | 10.9° |
| N6 | C11 | C10 | H111 | 125.2° | 119.8° |
| N6 | C11 | C10 | H112 | 125.3° | 119.2° |
| N6 | C11 | C10 | N12 | 159.1° | 168.8° |
| N6 | C11 | H111 | H112 | 119.7° | 120.6° |
| C8 | C7 | H71 | H72 | 118.7° | 120.3° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 119.9° |
| C7 | C8 | H81 | H82 | 118.6° | 120.2° |
| C7 | C8 | C9 | C10 | 11.6° | 17.6° |
| C7 | C8 | C9 | C14 | 168.4° | 162.3° |
| H71 | C7 | C8 | C9 | 81.3° | 74.7° |
| H71 | C7 | C8 | H81 | 44.0° | 45.3° |
| H71 | C7 | C8 | H82 | 153.4° | 165.5° |
| H72 | C7 | C8 | C9 | 169.1° | 165.0° |
| H72 | C7 | C8 | H81 | 65.6° | 75.0° |
| H72 | C7 | C8 | H82 | 43.9° | 45.2° |
| C9 | C8 | H81 | H82 | 118.6° | 120.1° |
| C8 | C9 | C10 | C14 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C8 | C9 | C10 | N12 | 179.9° | 179.9° |
| C8 | C9 | C14 | C13 | 180.0° | 179.9° |
| C8 | C9 | C14 | C18 | 0.0° | 0.0° |
| H81 | C8 | C9 | C10 | 136.9° | 137.6° |
| H81 | C8 | C9 | C14 | 43.1° | 42.3° |
| H82 | C8 | C9 | C10 | 113.7° | 102.3° |
| H82 | C8 | C9 | C14 | 66.3° | 77.8° |
| C9 | C10 | C11 | N12 | 179.5° | 179.7° |
| C9 | C10 | C11 | H111 | 145.6° | 130.7° |
| C9 | C10 | C11 | H112 | 104.9° | 108.3° |
| C9 | C10 | N12 | C13 | 0.1° | 0.1° |
| C9 | C10 | N12 | H12 | 179.8° | 179.9° |
| C10 | C9 | C14 | C13 | 0.0° | 0.2° |
| C10 | C9 | C14 | C18 | 179.9° | 179.9° |
| C14 | C9 | C10 | C11 | 179.7° | 180.0° |
| C14 | C9 | C10 | N12 | 0.1° | 0.2° |
| C9 | C14 | C13 | N12 | 0.1° | 0.1° |
| C9 | C14 | C13 | C18 | 179.9° | 179.9° |
| C9 | C14 | C13 | C15 | 179.9° | 179.9° |
| C9 | C14 | C18 | C17 | 180.0° | 179.9° |
| C9 | C14 | C18 | H18 | 0.0° | 0.2° |
| C10 | C11 | H111 | H112 | 119.7° | 121.0° |
| C11 | C10 | N12 | C13 | 179.7° | 179.9° |
| C11 | C10 | N12 | H12 | 0.2° | 0.1° |
| N12 | C10 | C11 | H111 | 33.9° | 49.0° |
| N12 | C10 | C11 | H112 | 75.6° | 72.0° |
| C10 | N12 | C13 | H12 | 179.9° | 180.0° |
| C10 | N12 | C13 | C14 | 0.1° | 0.0° |
| C10 | N12 | C13 | C15 | 179.8° | 180.0° |
| N12 | C13 | C14 | C15 | 179.8° | 180.0° |
| N12 | C13 | C14 | C18 | 179.9° | 179.9° |
| N12 | C13 | C15 | C16 | 179.8° | 179.9° |
| N12 | C13 | C15 | H15 | 0.2° | 0.1° |
| H12 | N12 | C13 | C14 | 179.8° | 180.0° |
| H12 | N12 | C13 | C15 | 0.1° | 0.0° |
| C14 | C13 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C15 | H15 | 179.9° | 179.9° |
| C13 | C14 | C18 | C17 | 0.0° | 0.0° |
| C13 | C14 | C18 | H18 | 180.0° | 180.0° |
| C18 | C14 | C13 | C15 | 0.1° | 0.0° |
| C14 | C18 | C17 | H18 | 180.0° | 180.0° |
| C14 | C18 | C17 | C16 | 0.1° | 0.0° |
| C14 | C18 | C17 | H17 | 179.9° | 180.0° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 0.0° | 0.1° |
| C13 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 180.0° | 179.9° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| H18 | C18 | C17 | C16 | 179.9° | 180.0° |
| H18 | C18 | C17 | H17 | 0.1° | 0.0° |
| H17 | C17 | C16 | H16 | 0.1° | 0.1° |
