648
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.50Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.46Å | 1.45Å | |
| C | N | sing | 1.33Å | 1.46Å | |
| C | O | doub | 1.21Å | 1.19Å | |
| N | C5 | sing | 1.46Å | 1.45Å | |
| C14 | C15 | doub | 1.33Å | 1.41Å | Aromatic |
| C14 | S | sing | 1.76Å | 1.77Å | Aromatic |
| C15 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| S | C13 | sing | 1.76Å | 1.76Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | C6 | doub | 1.38Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.53Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.41Å | Aromatic |
| C12 | C8 | sing | 1.48Å | 1.51Å | |
| C6 | C11 | sing | 1.38Å | 1.53Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.31Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.51Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.32Å | Aromatic |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.3° | 108.4° |
| C2 | C1 | C | 107.3° | 109.9° |
| C1 | C2 | H3 | 108.7° | 109.7° |
| C1 | C2 | H2 | 108.7° | 109.7° |
| C2 | C1 | H1 | 110.0° | 109.4° |
| C2 | C1 | H | 110.0° | 109.4° |
| C2 | C3 | C4 | 108.8° | 108.7° |
| C3 | C2 | H3 | 108.8° | 109.7° |
| C3 | C2 | H2 | 108.8° | 109.6° |
| C2 | C3 | H4 | 109.6° | 109.6° |
| C2 | C3 | H5 | 109.6° | 109.7° |
| C1 | C | N | 124.2° | 123.6° |
| C1 | C | O | 117.3° | 118.2° |
| C | C1 | H1 | 110.0° | 109.4° |
| C | C1 | H | 110.0° | 109.4° |
| C3 | C4 | N | 103.5° | 110.5° |
| C3 | C4 | H7 | 110.9° | 109.3° |
| C3 | C4 | H6 | 111.0° | 109.2° |
| C4 | C3 | H4 | 109.6° | 109.6° |
| C4 | C3 | H5 | 109.6° | 109.6° |
| C4 | N | C | 121.9° | 124.0° |
| C4 | N | C5 | 118.1° | 118.0° |
| N | C4 | H7 | 110.9° | 109.3° |
| N | C4 | H6 | 110.9° | 109.3° |
| N | C | O | 118.6° | 118.2° |
| C | N | C5 | 120.1° | 118.0° |
| N | C5 | C6 | 111.8° | 109.5° |
| N | C5 | H9 | 108.9° | 109.4° |
| N | C5 | H8 | 108.8° | 109.4° |
| C15 | C14 | S | 111.4° | 110.0° |
| C14 | C15 | C12 | 112.1° | 114.9° |
| C14 | C15 | H16 | 124.0° | 122.6° |
| C15 | C14 | H15 | 124.2° | 125.0° |
| C14 | S | C13 | 92.0° | 91.1° |
| S | C14 | H15 | 124.3° | 125.0° |
| C15 | C12 | C13 | 113.8° | 114.5° |
| C15 | C12 | C8 | 125.0° | 122.8° |
| C12 | C15 | H16 | 123.9° | 122.5° |
| S | C13 | C12 | 110.6° | 109.5° |
| S | C13 | H14 | 124.7° | 125.2° |
| C5 | C6 | C7 | 122.7° | 119.9° |
| C5 | C6 | C11 | 117.4° | 120.0° |
| C6 | C5 | H9 | 108.9° | 109.5° |
| C6 | C5 | H8 | 108.9° | 109.5° |
| C6 | C7 | C8 | 118.2° | 119.9° |
| C7 | C6 | C11 | 119.9° | 120.1° |
| C6 | C7 | H10 | 120.9° | 120.0° |
| C7 | C8 | C12 | 123.6° | 120.2° |
| C7 | C8 | C9 | 121.8° | 119.8° |
| C8 | C7 | H10 | 120.9° | 120.1° |
| C13 | C12 | C8 | 121.2° | 122.7° |
| C12 | C13 | H14 | 124.7° | 125.3° |
| C12 | C8 | C9 | 114.6° | 120.1° |
| C6 | C11 | C10 | 121.1° | 120.3° |
| C6 | C11 | H13 | 119.4° | 119.8° |
| C8 | C9 | C10 | 119.8° | 119.9° |
| C8 | C9 | H11 | 120.1° | 120.1° |
| C9 | C10 | C11 | 119.2° | 120.1° |
| C9 | C10 | H12 | 120.4° | 119.9° |
| C10 | C9 | H11 | 120.1° | 120.1° |
| C11 | C10 | H12 | 120.4° | 119.9° |
| C10 | C11 | H13 | 119.4° | 119.9° |
| H3 | C2 | H2 | 109.5° | 109.7° |
| H7 | C4 | H6 | 109.5° | 109.2° |
| H4 | C3 | H5 | 109.5° | 109.7° |
| H1 | C1 | H | 109.5° | 109.4° |
| H9 | C5 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H3 | 120.4° | 119.8° |
| C1 | C2 | C3 | H2 | 120.4° | 119.7° |
| C2 | C1 | C | H1 | 119.7° | 120.1° |
| C2 | C1 | C | H | 119.6° | 120.1° |
| C1 | C2 | C3 | C4 | 72.7° | 67.5° |
| C2 | C1 | C | N | 0.7° | 17.6° |
| C2 | C1 | C | O | 179.8° | 162.4° |
| C1 | C2 | H3 | H2 | 118.7° | 120.6° |
| C1 | C2 | C3 | H4 | 47.2° | 52.2° |
| C1 | C2 | C3 | H5 | 167.4° | 172.7° |
| C2 | C1 | H1 | H | 121.0° | 119.8° |
| C3 | C2 | C1 | C | 33.7° | 48.9° |
| C2 | C3 | C4 | H4 | 119.9° | 119.7° |
| C2 | C3 | C4 | H5 | 119.9° | 119.8° |
| C2 | C3 | C4 | N | 66.9° | 50.7° |
| C3 | C2 | H3 | H2 | 118.7° | 120.5° |
| C2 | C3 | C4 | H7 | 174.1° | 69.6° |
| C2 | C3 | C4 | H6 | 52.1° | 171.0° |
| C2 | C3 | H4 | H5 | 120.3° | 120.5° |
| C3 | C2 | C1 | H1 | 153.4° | 169.0° |
| C3 | C2 | C1 | H | 85.9° | 71.2° |
| C1 | C | N | C4 | 0.4° | 2.2° |
| C1 | C | N | O | 179.2° | 179.9° |
| C1 | C | N | C5 | 179.5° | 177.8° |
| C | C1 | C2 | H3 | 154.2° | 70.8° |
| C | C1 | C2 | H2 | 86.7° | 168.6° |
| C | C1 | H1 | H | 121.0° | 119.8° |
| C3 | C4 | N | H7 | 119.0° | 120.3° |
| C3 | C4 | N | H6 | 119.0° | 120.2° |
| C3 | C4 | N | C | 32.3° | 19.0° |
| C3 | C4 | N | C5 | 147.7° | 161.0° |
| C4 | C3 | C2 | H3 | 166.9° | 52.2° |
| C4 | C3 | C2 | H2 | 47.8° | 172.7° |
| C3 | C4 | H7 | H6 | 122.8° | 119.4° |
| C4 | C3 | H4 | H5 | 120.3° | 120.4° |
| C4 | N | C | C5 | 180.0° | 180.0° |
| C4 | N | C | O | 179.6° | 177.8° |
| C4 | N | C5 | C6 | 98.9° | 90.0° |
| N | C4 | H7 | H6 | 122.7° | 119.5° |
| N | C4 | C3 | H4 | 53.0° | 69.0° |
| N | C4 | C3 | H5 | 173.2° | 170.5° |
| C4 | N | C5 | H9 | 21.5° | 30.0° |
| C4 | N | C5 | H8 | 140.8° | 150.0° |
| C | N | C5 | C6 | 81.2° | 90.0° |
| C | N | C4 | H7 | 151.3° | 101.3° |
| C | N | C4 | H6 | 86.7° | 139.2° |
| N | C | C1 | H1 | 119.0° | 137.7° |
| N | C | C1 | H | 120.3° | 102.5° |
| C | N | C5 | H9 | 158.5° | 150.0° |
| C | N | C5 | H8 | 39.2° | 30.0° |
| O | C | N | C5 | 0.4° | 2.2° |
| O | C | C1 | H1 | 60.2° | 42.4° |
| O | C | C1 | H | 60.5° | 77.4° |
| N | C5 | C6 | H9 | 120.3° | 120.0° |
| N | C5 | C6 | H8 | 120.3° | 120.0° |
| N | C5 | C6 | C7 | 5.1° | 90.0° |
| N | C5 | C6 | C11 | 174.2° | 90.0° |
| C5 | N | C4 | H7 | 28.7° | 78.7° |
| C5 | N | C4 | H6 | 93.2° | 40.8° |
| N | C5 | H9 | H8 | 118.9° | 119.9° |
| C15 | C14 | S | H15 | 180.0° | 180.0° |
| C14 | C15 | C12 | H16 | 180.0° | 179.7° |
| C15 | C14 | S | C13 | 1.6° | 0.2° |
| C14 | C15 | C12 | C13 | 1.7° | 0.3° |
| C14 | C15 | C12 | C8 | 179.7° | 179.7° |
| S | C14 | C15 | C12 | 2.1° | 0.0° |
| C14 | S | C13 | C12 | 0.6° | 0.3° |
| S | C14 | C15 | H16 | 177.9° | 179.8° |
| C14 | S | C13 | H14 | 179.4° | 179.9° |
| C15 | C12 | C13 | S | 0.5° | 0.4° |
| C15 | C12 | C8 | C7 | 45.7° | 179.9° |
| C15 | C12 | C13 | C8 | 178.0° | 180.0° |
| C15 | C12 | C8 | C9 | 134.7° | 0.0° |
| C15 | C12 | C13 | H14 | 179.5° | 180.0° |
| C12 | C15 | C14 | H15 | 177.9° | 180.0° |
| S | C13 | C12 | H14 | 180.0° | 179.6° |
| S | C13 | C12 | C8 | 178.5° | 179.6° |
| C13 | S | C14 | H15 | 178.4° | 179.8° |
| C5 | C6 | C7 | C11 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | C11 | C10 | 179.8° | 180.0° |
| C5 | C6 | C7 | H10 | 0.1° | 0.2° |
| C6 | C5 | H9 | H8 | 118.9° | 120.0° |
| C5 | C6 | C11 | H13 | 0.2° | 0.1° |
| C6 | C7 | C8 | H10 | 180.0° | 179.8° |
| C6 | C7 | C8 | C12 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C6 | C11 | C10 | 0.9° | 0.0° |
| C7 | C6 | C5 | H9 | 115.3° | 150.0° |
| C7 | C6 | C5 | H8 | 125.4° | 30.0° |
| C7 | C6 | C11 | H13 | 179.1° | 180.0° |
| C7 | C8 | C12 | C13 | 136.5° | 0.0° |
| C7 | C8 | C12 | C9 | 179.6° | 180.0° |
| C8 | C7 | C6 | C11 | 0.9° | 0.1° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H11 | 179.6° | 180.0° |
| C13 | C12 | C8 | C9 | 43.1° | 180.0° |
| C13 | C12 | C15 | H16 | 178.3° | 180.0° |
| C12 | C8 | C9 | C10 | 179.2° | 180.0° |
| C12 | C8 | C7 | H10 | 0.1° | 0.2° |
| C12 | C8 | C9 | H11 | 0.8° | 0.0° |
| C8 | C12 | C15 | H16 | 0.3° | 0.0° |
| C8 | C12 | C13 | H14 | 1.5° | 0.0° |
| C6 | C11 | C10 | C9 | 0.2° | 0.0° |
| C6 | C11 | C10 | H13 | 180.0° | 180.0° |
| C11 | C6 | C7 | H10 | 179.1° | 179.8° |
| C6 | C11 | C10 | H12 | 179.8° | 180.0° |
| C11 | C6 | C5 | H9 | 65.5° | 30.0° |
| C11 | C6 | C5 | H8 | 53.8° | 150.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C7 | H10 | 179.7° | 179.8° |
| C8 | C9 | C10 | H12 | 179.6° | 180.0° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H13 | 179.8° | 179.9° |
| C11 | C10 | C9 | H11 | 179.6° | 180.0° |
| H3 | C2 | C3 | H4 | 73.2° | 171.9° |
| H3 | C2 | C3 | H5 | 47.0° | 67.6° |
| H3 | C2 | C1 | H1 | 86.2° | 49.3° |
| H3 | C2 | C1 | H | 34.5° | 169.1° |
| H2 | C2 | C3 | H4 | 167.7° | 67.6° |
| H2 | C2 | C3 | H5 | 72.2° | 52.9° |
| H2 | C2 | C1 | H1 | 33.0° | 71.3° |
| H2 | C2 | C1 | H | 153.6° | 48.5° |
| H7 | C4 | C3 | H4 | 66.0° | 170.7° |
| H7 | C4 | C3 | H5 | 54.1° | 50.2° |
| H6 | C4 | C3 | H4 | 172.0° | 51.3° |
| H6 | C4 | C3 | H5 | 67.8° | 69.2° |
| H12 | C10 | C9 | H11 | 0.4° | 0.0° |
| H12 | C10 | C11 | H13 | 0.2° | 0.0° |
| H16 | C15 | C14 | H15 | 2.2° | 0.3° |
