56L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C2 | sing | 1.53Å | 1.55Å | |
| O12 | C3 | doub | 1.21Å | 1.25Å | |
| C3 | C2 | sing | 1.52Å | 1.48Å | |
| C3 | N4 | sing | 1.35Å | 1.36Å | |
| C2 | C1 | sing | 1.52Å | 1.50Å | |
| N4 | C5 | sing | 1.34Å | 1.36Å | |
| C1 | O8 | doub | 1.21Å | 1.24Å | |
| C1 | N6 | sing | 1.35Å | 1.36Å | |
| C5 | N6 | sing | 1.34Å | 1.36Å | |
| C5 | S7 | doub | 1.71Å | 1.64Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C11 | 108.2° | 109.4° |
| C10 | C9 | C2 | 121.6° | 109.5° |
| C9 | C10 | H1 | 109.5° | 109.4° |
| C9 | C10 | H2 | 109.5° | 109.4° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C10 | C9 | H4 | 107.0° | 109.5° |
| C11 | C9 | C2 | 105.4° | 109.5° |
| C11 | C9 | H4 | 107.2° | 109.5° |
| C9 | C11 | H6 | 109.5° | 109.5° |
| C9 | C11 | H7 | 109.5° | 109.5° |
| C9 | C11 | H8 | 109.5° | 109.5° |
| C9 | C2 | C3 | 116.3° | 108.1° |
| C9 | C2 | C1 | 123.1° | 108.3° |
| C2 | C9 | H4 | 106.7° | 109.5° |
| C9 | C2 | H5 | 101.0° | 108.0° |
| O12 | C3 | C2 | 117.3° | 121.2° |
| O12 | C3 | N4 | 121.0° | 121.3° |
| C2 | C3 | N4 | 121.4° | 117.5° |
| C3 | C2 | C1 | 109.4° | 116.2° |
| C3 | C2 | H5 | 101.5° | 108.1° |
| C3 | N4 | C5 | 125.4° | 122.0° |
| C3 | N4 | H9 | 117.3° | 119.0° |
| C2 | C1 | O8 | 117.5° | 121.2° |
| C2 | C1 | N6 | 124.1° | 117.5° |
| C1 | C2 | H5 | 101.3° | 107.8° |
| N4 | C5 | N6 | 117.3° | 124.8° |
| N4 | C5 | S7 | 121.0° | 117.6° |
| C5 | N4 | H9 | 117.3° | 119.0° |
| O8 | C1 | N6 | 118.2° | 121.2° |
| C1 | N6 | C5 | 121.9° | 122.0° |
| C1 | N6 | H10 | 119.0° | 119.0° |
| N6 | C5 | S7 | 121.7° | 117.6° |
| C5 | N6 | H10 | 119.0° | 119.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C11 | C2 | 131.5° | 120.0° |
| C10 | C9 | C11 | H4 | 115.1° | 120.0° |
| C10 | C9 | C2 | H4 | 122.9° | 120.0° |
| C10 | C9 | C2 | C3 | 25.2° | 66.0° |
| C10 | C9 | C2 | C1 | 114.6° | 167.3° |
| C9 | C10 | H1 | H2 | 120.0° | 120.0° |
| C9 | C10 | H1 | H3 | 120.0° | 120.0° |
| C9 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C9 | C2 | H5 | 134.0° | 50.8° |
| C10 | C9 | C11 | H6 | 180.0° | 60.0° |
| C10 | C9 | C11 | H7 | 60.0° | 180.0° |
| C10 | C9 | C11 | H8 | 60.0° | 59.9° |
| C11 | C9 | C2 | H4 | 113.7° | 120.1° |
| C11 | C9 | C2 | C3 | 98.2° | 54.0° |
| C11 | C9 | C2 | C1 | 122.0° | 72.8° |
| C11 | C9 | C10 | H1 | 180.0° | 172.7° |
| C11 | C9 | C10 | H2 | 60.0° | 67.3° |
| C11 | C9 | C10 | H3 | 60.0° | 52.8° |
| C11 | C9 | C2 | H5 | 10.6° | 170.7° |
| C9 | C11 | H6 | H7 | 120.0° | 120.0° |
| C9 | C11 | H6 | H8 | 120.0° | 120.0° |
| C9 | C11 | H7 | H8 | 120.0° | 120.1° |
| C9 | C2 | C3 | O12 | 33.7° | 58.0° |
| C9 | C2 | C3 | C1 | 145.0° | 122.0° |
| C9 | C2 | C3 | H5 | 108.5° | 116.7° |
| C9 | C2 | C3 | N4 | 151.7° | 121.8° |
| C9 | C2 | C1 | H5 | 111.2° | 116.7° |
| C9 | C2 | C1 | O8 | 36.8° | 58.3° |
| C9 | C2 | C1 | N6 | 148.9° | 121.4° |
| C2 | C9 | C10 | H1 | 58.0° | 52.8° |
| C2 | C9 | C10 | H2 | 62.0° | 172.8° |
| C2 | C9 | C10 | H3 | 178.0° | 67.2° |
| C2 | C9 | C11 | H6 | 48.5° | 180.0° |
| C2 | C9 | C11 | H7 | 168.5° | 60.0° |
| C2 | C9 | C11 | H8 | 71.5° | 60.0° |
| O12 | C3 | C2 | N4 | 174.6° | 179.8° |
| O12 | C3 | C2 | C1 | 178.7° | 180.0° |
| O12 | C3 | N4 | C5 | 178.6° | 179.8° |
| O12 | C3 | C2 | H5 | 74.8° | 58.7° |
| O12 | C3 | N4 | H9 | 1.4° | 0.2° |
| C3 | C2 | C1 | H5 | 106.6° | 121.5° |
| C2 | C3 | N4 | C5 | 4.2° | 0.0° |
| C3 | C2 | C1 | O8 | 178.9° | 179.8° |
| C3 | C2 | C1 | N6 | 6.7° | 0.5° |
| C3 | C2 | C9 | H4 | 148.1° | 174.0° |
| C2 | C3 | N4 | H9 | 175.9° | 180.0° |
| N4 | C3 | C2 | C1 | 6.7° | 0.2° |
| C3 | N4 | C5 | H9 | 180.0° | 180.0° |
| C3 | N4 | C5 | N6 | 0.4° | 0.0° |
| C3 | N4 | C5 | S7 | 179.7° | 179.7° |
| N4 | C3 | C2 | H5 | 99.8° | 121.5° |
| C2 | C1 | O8 | N6 | 174.7° | 179.7° |
| C2 | C1 | N6 | C5 | 3.9° | 0.5° |
| C1 | C2 | C9 | H4 | 8.3° | 47.3° |
| C2 | C1 | N6 | H10 | 176.1° | 179.5° |
| N4 | C5 | N6 | C1 | 0.2° | 0.3° |
| N4 | C5 | N6 | S7 | 180.0° | 179.7° |
| N4 | C5 | N6 | H10 | 179.8° | 179.7° |
| O8 | C1 | N6 | C5 | 178.2° | 179.8° |
| O8 | C1 | C2 | H5 | 74.5° | 58.4° |
| O8 | C1 | N6 | H10 | 1.8° | 0.2° |
| C1 | N6 | C5 | H10 | 180.0° | 179.9° |
| C1 | N6 | C5 | S7 | 179.9° | 180.0° |
| N6 | C1 | C2 | H5 | 99.9° | 121.9° |
| N6 | C5 | N4 | H9 | 179.6° | 179.9° |
| S7 | C5 | N4 | H9 | 0.3° | 0.3° |
| S7 | C5 | N6 | H10 | 0.2° | 0.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | C9 | H4 | 64.8° | 67.2° |
| H2 | C10 | C9 | H4 | 175.2° | 52.8° |
| H3 | C10 | C9 | H4 | 55.2° | 172.8° |
| H4 | C9 | C2 | H5 | 103.1° | 69.2° |
| H4 | C9 | C11 | H6 | 64.9° | 60.0° |
| H4 | C9 | C11 | H7 | 55.1° | 60.0° |
| H4 | C9 | C11 | H8 | 175.0° | 179.9° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
