56E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | O12 | sing | 1.45Å | 1.43Å | |
| C10 | C7 | sing | 1.51Å | 1.50Å | |
| C4 | C11 | sing | 1.51Å | 1.52Å | |
| C4 | N7 | sing | 1.47Å | 1.47Å | |
| O12 | C11 | sing | 1.34Å | 1.45Å | |
| C11 | O13 | doub | 1.21Å | 1.24Å | |
| N7 | C1 | sing | 1.35Å | 1.36Å | |
| C9 | C7 | doub | 1.33Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.44Å | 1.44Å | Aromatic |
| C7 | S11 | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | C8 | sing | 1.47Å | 1.52Å | |
| C1 | O11 | doub | 1.22Å | 1.23Å | |
| C8 | C12 | doub | 1.36Å | 1.42Å | Aromatic |
| S11 | C12 | sing | 1.70Å | 1.72Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | O12 | 104.1° | 109.5° |
| C15 | C14 | H7 | 110.8° | 109.5° |
| C15 | C14 | H8 | 110.8° | 109.4° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C14 | C15 | H10 | 109.5° | 109.5° |
| C14 | C15 | H11 | 109.5° | 109.4° |
| C14 | O12 | C11 | 125.4° | 117.0° |
| O12 | C14 | H7 | 110.8° | 109.5° |
| O12 | C14 | H8 | 110.8° | 109.5° |
| C10 | C7 | C9 | 123.2° | 124.7° |
| C10 | C7 | S11 | 125.1° | 124.7° |
| C7 | C10 | H4 | 109.5° | 109.5° |
| C7 | C10 | H5 | 109.5° | 109.5° |
| C7 | C10 | H6 | 109.5° | 109.5° |
| C11 | C4 | N7 | 110.2° | 109.5° |
| C4 | C11 | O12 | 120.3° | 120.0° |
| C4 | C11 | O13 | 123.0° | 120.0° |
| C11 | C4 | H1 | 109.3° | 109.5° |
| C11 | C4 | H2 | 109.3° | 109.4° |
| C4 | N7 | C1 | 123.8° | 120.0° |
| N7 | C4 | H1 | 109.3° | 109.5° |
| N7 | C4 | H2 | 109.3° | 109.5° |
| C4 | N7 | H13 | 118.1° | 120.0° |
| O12 | C11 | O13 | 116.7° | 120.0° |
| N7 | C1 | C8 | 121.4° | 120.0° |
| N7 | C1 | O11 | 121.7° | 120.0° |
| C1 | N7 | H13 | 118.1° | 120.0° |
| C7 | C9 | C8 | 111.6° | 113.1° |
| C9 | C7 | S11 | 111.4° | 110.6° |
| C7 | C9 | H3 | 124.2° | 123.5° |
| C9 | C8 | C1 | 124.6° | 123.5° |
| C9 | C8 | C12 | 114.7° | 113.1° |
| C8 | C9 | H3 | 124.2° | 123.4° |
| C7 | S11 | C12 | 94.5° | 92.4° |
| C8 | C1 | O11 | 116.8° | 119.9° |
| C1 | C8 | C12 | 120.7° | 123.4° |
| C8 | C12 | S11 | 107.8° | 110.8° |
| C8 | C12 | H12 | 126.1° | 124.6° |
| S11 | C12 | H12 | 126.1° | 124.6° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | O12 | H7 | 119.1° | 120.0° |
| C15 | C14 | O12 | H8 | 119.1° | 120.0° |
| C15 | C14 | O12 | C11 | 169.8° | 180.0° |
| C15 | C14 | H7 | H8 | 122.5° | 120.0° |
| C14 | C15 | H9 | H10 | 120.0° | 120.0° |
| C14 | C15 | H9 | H11 | 120.0° | 120.0° |
| C14 | C15 | H10 | H11 | 120.0° | 120.0° |
| C14 | O12 | C11 | C4 | 148.3° | 180.0° |
| C14 | O12 | C11 | O13 | 31.2° | 0.0° |
| O12 | C14 | H7 | H8 | 122.5° | 120.0° |
| O12 | C14 | C15 | H9 | 180.0° | 60.0° |
| O12 | C14 | C15 | H10 | 60.0° | 180.0° |
| O12 | C14 | C15 | H11 | 60.0° | 60.0° |
| C10 | C7 | C9 | S11 | 174.2° | 179.7° |
| C10 | C7 | C9 | C8 | 177.7° | 179.7° |
| C10 | C7 | S11 | C12 | 177.5° | 179.7° |
| C10 | C7 | C9 | H3 | 2.3° | 0.3° |
| C7 | C10 | H4 | H5 | 120.0° | 120.0° |
| C7 | C10 | H4 | H6 | 120.0° | 120.1° |
| C7 | C10 | H5 | H6 | 120.0° | 120.0° |
| C11 | C4 | N7 | H1 | 120.1° | 120.0° |
| C11 | C4 | N7 | H2 | 120.1° | 119.9° |
| C4 | C11 | O12 | O13 | 179.5° | 180.0° |
| C11 | C4 | N7 | C1 | 64.9° | 180.0° |
| C11 | C4 | H1 | H2 | 119.7° | 120.0° |
| C11 | C4 | N7 | H13 | 115.1° | 0.0° |
| N7 | C4 | C11 | O12 | 179.1° | 180.0° |
| N7 | C4 | C11 | O13 | 1.4° | 0.1° |
| C4 | N7 | C1 | H13 | 180.0° | 180.0° |
| C4 | N7 | C1 | C8 | 177.1° | 180.0° |
| C4 | N7 | C1 | O11 | 6.9° | 0.3° |
| N7 | C4 | H1 | H2 | 119.7° | 120.0° |
| O12 | C11 | C4 | H1 | 60.8° | 60.0° |
| O12 | C11 | C4 | H2 | 59.0° | 60.0° |
| C11 | O12 | C14 | H7 | 50.7° | 60.0° |
| C11 | O12 | C14 | H8 | 71.0° | 60.0° |
| O13 | C11 | C4 | H1 | 118.7° | 120.0° |
| O13 | C11 | C4 | H2 | 121.6° | 120.0° |
| N7 | C1 | C8 | C9 | 5.6° | 179.7° |
| N7 | C1 | C8 | O11 | 176.1° | 179.7° |
| N7 | C1 | C8 | C12 | 176.8° | 0.3° |
| C1 | N7 | C4 | H1 | 175.0° | 60.0° |
| C1 | N7 | C4 | H2 | 55.2° | 60.0° |
| C7 | C9 | C8 | H3 | 180.0° | 180.0° |
| C7 | C9 | C8 | C1 | 175.9° | 180.0° |
| C7 | C9 | C8 | C12 | 1.8° | 0.0° |
| C9 | C7 | S11 | C12 | 3.4° | 0.0° |
| C9 | C7 | C10 | H4 | 173.4° | 179.7° |
| C9 | C7 | C10 | H5 | 53.4° | 60.3° |
| C9 | C7 | C10 | H6 | 66.6° | 59.7° |
| C8 | C9 | C7 | S11 | 3.5° | 0.0° |
| C9 | C8 | C1 | C12 | 177.6° | 179.9° |
| C9 | C8 | C1 | O11 | 170.5° | 0.0° |
| C9 | C8 | C12 | S11 | 0.7° | 0.0° |
| C9 | C8 | C12 | H12 | 179.3° | 180.0° |
| C7 | S11 | C12 | C8 | 2.3° | 0.0° |
| S11 | C7 | C9 | H3 | 176.5° | 180.0° |
| S11 | C7 | C10 | H4 | 0.0° | 0.1° |
| S11 | C7 | C10 | H5 | 120.0° | 120.0° |
| S11 | C7 | C10 | H6 | 120.0° | 120.0° |
| C7 | S11 | C12 | H12 | 177.7° | 180.0° |
| C1 | C8 | C12 | S11 | 178.5° | 180.0° |
| C1 | C8 | C9 | H3 | 4.1° | 0.0° |
| C1 | C8 | C12 | H12 | 1.5° | 0.1° |
| C8 | C1 | N7 | H13 | 2.9° | 0.1° |
| O11 | C1 | C8 | C12 | 7.1° | 180.0° |
| O11 | C1 | N7 | H13 | 173.0° | 179.8° |
| C8 | C12 | S11 | H12 | 180.0° | 180.0° |
| C12 | C8 | C9 | H3 | 178.2° | 180.0° |
| H1 | C4 | N7 | H13 | 5.0° | 120.0° |
| H2 | C4 | N7 | H13 | 124.8° | 120.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C14 | C15 | H9 | 60.9° | 180.0° |
| H7 | C14 | C15 | H10 | 59.1° | 60.0° |
| H7 | C14 | C15 | H11 | 179.1° | 60.0° |
| H8 | C14 | C15 | H9 | 60.9° | 60.0° |
| H8 | C14 | C15 | H10 | 179.1° | 60.0° |
| H8 | C14 | C15 | H11 | 59.1° | 180.0° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
