L0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | S10 | doub | 1.42Å | 1.43Å | |
| O36 | N37 | sing | 1.21Å | 1.38Å | Aromatic |
| O36 | C35 | sing | 1.34Å | 1.37Å | Aromatic |
| N37 | C32 | doub | 1.31Å | 1.31Å | Aromatic |
| C17 | C14 | sing | 1.53Å | 1.52Å | |
| C17 | C20 | sing | 1.53Å | 1.53Å | |
| C38 | C35 | sing | 1.51Å | 1.49Å | |
| C38 | C43 | sing | 1.53Å | 1.48Å | |
| C38 | C40 | sing | 1.53Å | 1.48Å | |
| C35 | C33 | doub | 1.35Å | 1.35Å | Aromatic |
| C43 | C40 | sing | 1.53Å | 1.49Å | |
| C14 | N13 | sing | 1.47Å | 1.47Å | |
| S10 | N13 | sing | 1.66Å | 1.74Å | |
| S10 | O12 | doub | 1.42Å | 1.43Å | |
| S10 | C07 | sing | 1.81Å | 1.83Å | |
| N28 | C20 | sing | 1.46Å | 1.45Å | |
| N28 | C30 | sing | 1.35Å | 1.32Å | |
| C32 | C33 | sing | 1.42Å | 1.47Å | Aromatic |
| C32 | C30 | sing | 1.48Å | 1.45Å | |
| C04 | C07 | sing | 1.53Å | 1.54Å | |
| C04 | N01 | sing | 1.47Å | 1.48Å | |
| N13 | C25 | sing | 1.47Å | 1.47Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C30 | O31 | doub | 1.21Å | 1.23Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C33 | H10 | sing | 1.08Å | 1.08Å | |
| C38 | H11 | sing | 1.09Å | 1.10Å | |
| C40 | H12 | sing | 1.09Å | 1.10Å | |
| C40 | H13 | sing | 1.09Å | 1.10Å | |
| C43 | H14 | sing | 1.09Å | 1.10Å | |
| C43 | H15 | sing | 1.09Å | 1.10Å | |
| N28 | H16 | sing | 0.97Å | 1.00Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| N01 | H19 | sing | 1.01Å | 1.00Å | |
| N01 | H20 | sing | 1.01Å | 1.00Å | |
| C04 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | S10 | N13 | 107.7° | 104.3° |
| O11 | S10 | O12 | 110.4° | 121.0° |
| O11 | S10 | C07 | 111.0° | 110.6° |
| N37 | O36 | C35 | 108.3° | 111.9° |
| O36 | N37 | C32 | 108.4° | 111.4° |
| O36 | C35 | C38 | 121.6° | 126.7° |
| O36 | C35 | C33 | 109.7° | 106.7° |
| N37 | C32 | C33 | 108.9° | 106.2° |
| N37 | C32 | C30 | 122.6° | 126.9° |
| C14 | C17 | C20 | 108.2° | 109.3° |
| C17 | C14 | N13 | 107.8° | 108.8° |
| C14 | C17 | H1 | 109.8° | 109.5° |
| C14 | C17 | H2 | 109.8° | 109.5° |
| C17 | C14 | H6 | 109.9° | 109.6° |
| C17 | C14 | H7 | 109.9° | 109.6° |
| C17 | C20 | N28 | 106.3° | 109.5° |
| C17 | C20 | C22 | 113.3° | 109.5° |
| C20 | C17 | H1 | 109.8° | 109.5° |
| C20 | C17 | H2 | 109.8° | 109.5° |
| C17 | C20 | H3 | 109.2° | 109.5° |
| C35 | C38 | C43 | 118.1° | 117.5° |
| C35 | C38 | C40 | 117.8° | 117.5° |
| C38 | C35 | C33 | 128.7° | 126.6° |
| C35 | C38 | H11 | 116.3° | 115.6° |
| C43 | C38 | C40 | 60.2° | 60.0° |
| C38 | C43 | C40 | 59.9° | 60.0° |
| C43 | C38 | H11 | 116.4° | 117.5° |
| C38 | C43 | H14 | 120.0° | 117.5° |
| C38 | C43 | H15 | 120.0° | 117.5° |
| C38 | C40 | C43 | 59.9° | 60.0° |
| C40 | C38 | H11 | 116.4° | 117.5° |
| C38 | C40 | H12 | 120.0° | 117.5° |
| C38 | C40 | H13 | 120.0° | 117.5° |
| C35 | C33 | C32 | 104.6° | 103.9° |
| C35 | C33 | H10 | 127.7° | 128.0° |
| C43 | C40 | H12 | 120.0° | 117.5° |
| C43 | C40 | H13 | 120.0° | 117.6° |
| C40 | C43 | H14 | 120.0° | 117.5° |
| C40 | C43 | H15 | 120.0° | 117.5° |
| C14 | N13 | S10 | 121.4° | 120.6° |
| C14 | N13 | C25 | 115.6° | 118.8° |
| N13 | C14 | H6 | 109.9° | 109.6° |
| N13 | C14 | H7 | 109.9° | 109.6° |
| N13 | S10 | O12 | 103.0° | 104.3° |
| N13 | S10 | C07 | 112.9° | 104.4° |
| S10 | N13 | C25 | 122.9° | 120.6° |
| O12 | S10 | C07 | 111.5° | 110.6° |
| S10 | C07 | C04 | 115.2° | 109.4° |
| S10 | C07 | H18 | 108.0° | 109.5° |
| S10 | C07 | H22 | 108.0° | 109.4° |
| C20 | N28 | C30 | 118.8° | 120.0° |
| N28 | C20 | C22 | 108.5° | 109.5° |
| N28 | C20 | H3 | 110.3° | 109.4° |
| C20 | N28 | H16 | 120.6° | 120.0° |
| N28 | C30 | C32 | 113.7° | 120.0° |
| N28 | C30 | O31 | 123.0° | 120.0° |
| C30 | N28 | H16 | 120.6° | 120.0° |
| C33 | C32 | C30 | 128.5° | 127.0° |
| C32 | C33 | H10 | 127.7° | 128.0° |
| C32 | C30 | O31 | 123.3° | 120.0° |
| C07 | C04 | N01 | 115.1° | 109.5° |
| C07 | C04 | H17 | 108.0° | 109.5° |
| C04 | C07 | H18 | 108.0° | 109.5° |
| C07 | C04 | H21 | 108.1° | 109.4° |
| C04 | C07 | H22 | 108.0° | 109.5° |
| N01 | C04 | H17 | 108.1° | 109.5° |
| C04 | N01 | H19 | 109.5° | 111.0° |
| C04 | N01 | H20 | 109.5° | 111.0° |
| N01 | C04 | H21 | 108.1° | 109.5° |
| N13 | C25 | C22 | 109.4° | 108.8° |
| N13 | C25 | H8 | 109.5° | 109.6° |
| N13 | C25 | H9 | 109.5° | 109.7° |
| C20 | C22 | C25 | 104.7° | 109.3° |
| C22 | C20 | H3 | 109.3° | 109.4° |
| C20 | C22 | H4 | 110.7° | 109.5° |
| C20 | C22 | H5 | 110.7° | 109.5° |
| C25 | C22 | H4 | 110.6° | 109.4° |
| C25 | C22 | H5 | 110.7° | 109.5° |
| C22 | C25 | H8 | 109.5° | 109.6° |
| C22 | C25 | H9 | 109.5° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.4° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.7° |
| H8 | C25 | H9 | 109.5° | 109.6° |
| H12 | C40 | H13 | 109.4° | 115.5° |
| H14 | C43 | H15 | 109.5° | 115.6° |
| H17 | C04 | H21 | 109.5° | 109.5° |
| H18 | C07 | H22 | 109.5° | 109.5° |
| H19 | N01 | H20 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | S10 | N13 | C14 | 39.2° | 26.1° |
| O11 | S10 | N13 | O12 | 116.6° | 127.8° |
| O11 | S10 | N13 | C07 | 122.9° | 116.1° |
| O11 | S10 | O12 | C07 | 123.9° | 131.6° |
| O11 | S10 | C07 | C04 | 74.8° | 68.4° |
| O11 | S10 | N13 | C25 | 142.7° | 153.9° |
| O11 | S10 | C07 | H18 | 164.4° | 171.6° |
| O11 | S10 | C07 | H22 | 46.1° | 51.6° |
| N37 | O36 | C35 | C38 | 179.6° | 179.7° |
| N37 | O36 | C35 | C33 | 0.2° | 0.3° |
| O36 | N37 | C32 | C33 | 0.9° | 0.5° |
| O36 | N37 | C32 | C30 | 179.5° | 179.8° |
| C35 | O36 | N37 | C32 | 0.5° | 0.5° |
| O36 | C35 | C38 | C33 | 179.7° | 180.0° |
| O36 | C35 | C38 | C43 | 150.4° | 59.9° |
| O36 | C35 | C38 | C40 | 140.4° | 8.6° |
| O36 | C35 | C33 | C32 | 0.7° | 0.0° |
| O36 | C35 | C33 | H10 | 179.3° | 180.0° |
| O36 | C35 | C38 | H11 | 4.7° | 154.3° |
| N37 | C32 | C33 | C35 | 1.0° | 0.3° |
| N37 | C32 | C30 | N28 | 18.7° | 0.4° |
| N37 | C32 | C33 | C30 | 178.5° | 179.7° |
| N37 | C32 | C30 | O31 | 159.1° | 179.7° |
| N37 | C32 | C33 | H10 | 179.1° | 179.8° |
| C14 | C17 | C20 | H1 | 119.8° | 120.0° |
| C14 | C17 | C20 | H2 | 119.8° | 120.0° |
| C17 | C14 | N13 | H6 | 119.7° | 119.8° |
| C17 | C14 | N13 | H7 | 119.7° | 119.8° |
| C17 | C14 | N13 | S10 | 122.7° | 126.4° |
| C14 | C17 | C20 | N28 | 179.4° | 178.6° |
| C17 | C14 | N13 | C25 | 59.1° | 53.6° |
| C14 | C17 | C20 | C22 | 60.4° | 61.3° |
| C14 | C17 | H1 | H2 | 120.6° | 120.0° |
| C14 | C17 | C20 | H3 | 61.6° | 58.7° |
| C17 | C14 | H6 | H7 | 120.7° | 120.4° |
| C20 | C17 | C14 | N13 | 54.6° | 54.6° |
| C17 | C20 | N28 | C22 | 122.1° | 120.1° |
| C17 | C20 | N28 | H3 | 118.3° | 120.0° |
| C17 | C20 | N28 | C30 | 141.2° | 155.0° |
| C17 | C20 | C22 | H3 | 121.9° | 120.0° |
| C17 | C20 | C22 | C25 | 60.6° | 61.3° |
| C20 | C17 | H1 | H2 | 120.6° | 120.1° |
| C17 | C20 | C22 | H4 | 58.7° | 58.6° |
| C17 | C20 | C22 | H5 | 179.8° | 178.7° |
| C20 | C17 | C14 | H6 | 65.2° | 65.2° |
| C20 | C17 | C14 | H7 | 174.3° | 174.4° |
| C17 | C20 | N28 | H16 | 38.8° | 25.0° |
| C35 | C38 | C43 | C40 | 107.6° | 107.5° |
| C35 | C38 | C43 | H11 | 145.7° | 145.1° |
| C35 | C38 | C40 | H11 | 145.1° | 145.0° |
| C38 | C35 | C33 | C32 | 179.1° | 180.0° |
| C38 | C35 | C33 | H10 | 0.9° | 0.1° |
| C35 | C38 | C40 | H12 | 1.3° | 0.0° |
| C35 | C38 | C40 | H13 | 142.3° | 145.0° |
| C35 | C38 | C43 | H14 | 143.0° | 145.1° |
| C35 | C38 | C43 | H15 | 1.8° | 0.1° |
| C43 | C38 | C40 | H11 | 106.7° | 107.5° |
| C43 | C38 | C35 | C33 | 29.8° | 120.0° |
| C38 | C43 | C40 | H14 | 109.5° | 107.5° |
| C38 | C43 | C40 | H15 | 109.5° | 107.5° |
| C43 | C38 | C40 | H12 | 109.5° | 107.5° |
| C43 | C38 | C40 | H13 | 109.5° | 107.6° |
| C38 | C43 | H14 | H15 | 144.8° | 145.6° |
| C40 | C38 | C35 | C33 | 39.4° | 171.4° |
| C38 | C40 | H12 | H13 | 144.7° | 145.6° |
| C35 | C33 | C32 | H10 | 180.0° | 180.0° |
| C35 | C33 | C32 | C30 | 179.4° | 180.0° |
| C33 | C35 | C38 | H11 | 175.5° | 25.7° |
| C43 | C40 | H12 | H13 | 144.8° | 145.8° |
| C40 | C43 | H14 | H15 | 144.7° | 145.7° |
| C14 | N13 | S10 | C25 | 178.1° | 180.0° |
| C14 | N13 | S10 | O12 | 77.4° | 153.9° |
| C14 | N13 | S10 | C07 | 162.1° | 90.0° |
| C14 | N13 | C25 | C22 | 62.3° | 53.5° |
| N13 | C14 | C17 | H1 | 65.3° | 174.6° |
| N13 | C14 | C17 | H2 | 174.4° | 65.4° |
| N13 | C14 | H6 | H7 | 120.8° | 120.4° |
| C14 | N13 | C25 | H8 | 57.7° | 173.4° |
| C14 | N13 | C25 | H9 | 177.7° | 66.2° |
| N13 | S10 | O12 | C07 | 121.3° | 111.7° |
| N13 | S10 | C07 | C04 | 46.3° | 180.0° |
| S10 | N13 | C25 | C22 | 119.6° | 126.4° |
| S10 | N13 | C14 | H6 | 117.6° | 113.8° |
| S10 | N13 | C14 | H7 | 2.9° | 6.6° |
| S10 | N13 | C25 | H8 | 120.5° | 6.6° |
| S10 | N13 | C25 | H9 | 0.5° | 113.8° |
| N13 | S10 | C07 | H18 | 74.5° | 60.0° |
| N13 | S10 | C07 | H22 | 167.1° | 60.0° |
| O12 | S10 | C07 | C04 | 161.7° | 68.4° |
| O12 | S10 | N13 | C25 | 100.6° | 26.1° |
| O12 | S10 | C07 | H18 | 40.9° | 51.6° |
| O12 | S10 | C07 | H22 | 77.5° | 171.6° |
| S10 | C07 | C04 | H18 | 120.8° | 120.0° |
| S10 | C07 | C04 | H22 | 120.9° | 119.9° |
| S10 | C07 | C04 | N01 | 165.6° | 180.0° |
| C07 | S10 | N13 | C25 | 19.8° | 90.0° |
| S10 | C07 | C04 | H17 | 44.8° | 60.0° |
| S10 | C07 | H18 | H22 | 117.4° | 120.0° |
| S10 | C07 | C04 | H21 | 73.6° | 60.0° |
| C20 | N28 | C30 | H16 | 180.0° | 180.0° |
| C20 | N28 | C30 | C32 | 179.4° | 180.0° |
| N28 | C20 | C22 | H3 | 120.3° | 119.9° |
| C20 | N28 | C30 | O31 | 2.9° | 0.0° |
| N28 | C20 | C22 | C25 | 178.3° | 178.6° |
| N28 | C20 | C17 | H1 | 59.5° | 58.7° |
| N28 | C20 | C17 | H2 | 60.8° | 61.4° |
| N28 | C20 | C22 | H4 | 59.1° | 61.4° |
| N28 | C20 | C22 | H5 | 62.4° | 58.7° |
| N28 | C30 | C32 | C33 | 159.6° | 180.0° |
| N28 | C30 | C32 | O31 | 177.8° | 179.9° |
| C30 | N28 | C20 | C22 | 96.7° | 84.9° |
| C30 | N28 | C20 | H3 | 22.9° | 35.0° |
| C33 | C32 | C30 | O31 | 22.6° | 0.1° |
| C30 | C32 | C33 | H10 | 0.6° | 0.1° |
| C32 | C30 | N28 | H16 | 0.6° | 0.0° |
| C07 | C04 | N01 | H17 | 120.8° | 120.0° |
| C07 | C04 | N01 | H21 | 120.8° | 120.0° |
| C07 | C04 | H17 | H21 | 117.5° | 120.0° |
| C04 | C07 | H18 | H22 | 117.4° | 120.0° |
| C07 | C04 | N01 | H19 | 180.0° | 180.0° |
| C07 | C04 | N01 | H20 | 60.0° | 56.0° |
| N01 | C04 | H17 | H21 | 117.5° | 120.0° |
| N01 | C04 | C07 | H18 | 73.5° | 60.0° |
| C04 | N01 | H19 | H20 | 120.0° | 123.9° |
| N01 | C04 | C07 | H22 | 44.8° | 60.1° |
| N13 | C25 | C22 | C20 | 58.0° | 54.6° |
| N13 | C25 | C22 | H8 | 120.0° | 119.8° |
| N13 | C25 | C22 | H9 | 120.0° | 119.8° |
| N13 | C25 | C22 | H4 | 61.2° | 65.4° |
| N13 | C25 | C22 | H5 | 177.3° | 174.6° |
| C25 | N13 | C14 | H6 | 60.6° | 66.2° |
| C25 | N13 | C14 | H7 | 178.9° | 173.4° |
| N13 | C25 | H8 | H9 | 120.0° | 120.4° |
| C20 | C22 | C25 | H4 | 119.3° | 119.9° |
| C20 | C22 | C25 | H5 | 119.3° | 120.0° |
| C22 | C20 | C17 | H1 | 59.5° | 178.7° |
| C22 | C20 | C17 | H2 | 179.8° | 58.6° |
| C20 | C22 | H4 | H5 | 122.2° | 120.1° |
| C20 | C22 | C25 | H8 | 61.9° | 174.4° |
| C20 | C22 | C25 | H9 | 178.0° | 65.3° |
| C22 | C20 | N28 | H16 | 83.3° | 95.1° |
| O31 | C30 | N28 | H16 | 177.1° | 180.0° |
| C25 | C22 | C20 | H3 | 61.4° | 58.7° |
| C25 | C22 | H4 | H5 | 122.2° | 120.1° |
| C22 | C25 | H8 | H9 | 120.0° | 120.3° |
| H1 | C17 | C20 | H3 | 178.6° | 61.3° |
| H1 | C17 | C14 | H6 | 175.0° | 54.8° |
| H1 | C17 | C14 | H7 | 54.5° | 65.6° |
| H2 | C17 | C20 | H3 | 58.2° | 178.6° |
| H2 | C17 | C14 | H6 | 54.6° | 174.9° |
| H2 | C17 | C14 | H7 | 65.9° | 54.5° |
| H3 | C20 | C22 | H4 | 179.4° | 178.6° |
| H3 | C20 | C22 | H5 | 57.9° | 61.3° |
| H3 | C20 | N28 | H16 | 157.1° | 145.0° |
| H4 | C22 | C25 | H8 | 178.8° | 54.5° |
| H4 | C22 | C25 | H9 | 58.8° | 174.8° |
| H5 | C22 | C25 | H8 | 57.3° | 65.6° |
| H5 | C22 | C25 | H9 | 62.7° | 54.7° |
| H11 | C38 | C40 | H12 | 143.8° | 145.0° |
| H11 | C38 | C40 | H13 | 2.8° | 0.1° |
| H11 | C38 | C43 | H14 | 2.8° | 0.0° |
| H11 | C38 | C43 | H15 | 143.9° | 145.0° |
| H12 | C40 | C43 | H14 | 141.1° | 145.1° |
| H12 | C40 | C43 | H15 | 0.0° | 0.0° |
| H13 | C40 | C43 | H14 | 0.0° | 0.0° |
| H13 | C40 | C43 | H15 | 141.1° | 145.1° |
| H17 | C04 | C07 | H18 | 165.7° | 60.0° |
| H17 | C04 | N01 | H19 | 59.2° | 60.0° |
| H17 | C04 | N01 | H20 | 179.2° | 176.1° |
| H17 | C04 | C07 | H22 | 76.1° | 179.9° |
| H18 | C07 | C04 | H21 | 47.3° | 180.0° |
| H19 | N01 | C04 | H21 | 59.2° | 60.0° |
| H20 | N01 | C04 | H21 | 60.8° | 63.9° |
| H21 | C04 | C07 | H22 | 165.6° | 59.9° |
