LOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OS | N26 | sing | 2.24Å | 2.09Å | |
| OS | N13 | sing | 2.24Å | 2.07Å | |
| OS | N2 | sing | 2.27Å | 2.07Å | |
| N2 | C3 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.36Å | Aromatic |
| N13 | C8 | doub | 1.33Å | 1.36Å | Aromatic |
| N26 | C27 | sing | 1.34Å | 1.36Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.37Å | 1.38Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C31 | N26 | doub | 1.33Å | 1.37Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.48Å | 1.45Å | |
| C33 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.37Å | Aromatic |
| C35 | C34 | doub | 1.37Å | 1.38Å | Aromatic |
| C35 | C36 | sing | 1.37Å | 1.39Å | Aromatic |
| C36 | N37 | doub | 1.33Å | 1.36Å | Aromatic |
| N37 | OS | sing | 2.24Å | 2.11Å | |
| N37 | C32 | sing | 1.33Å | 1.35Å | Aromatic |
| ND1 | OS | sing | 2.10Å | 2.06Å | |
| ND1 | CG | sing | 1.37Å | 1.38Å | Aromatic |
| CD2 | CG | doub | 1.34Å | 1.35Å | Aromatic |
| CE1 | ND1 | sing | 1.35Å | 1.32Å | Aromatic |
| NE2 | CD2 | sing | 1.37Å | 1.37Å | Aromatic |
| NE2 | CE1 | doub | 1.35Å | 1.32Å | Aromatic |
| C3 | H3 | sing | 0.94Å | 1.08Å | |
| C4 | H4 | sing | 0.94Å | 1.08Å | |
| C5 | H5 | sing | 0.94Å | 1.08Å | |
| C6 | H6 | sing | 0.94Å | 1.08Å | |
| C9 | H9 | sing | 0.94Å | 1.08Å | |
| CG | HG | sing | 0.94Å | 1.08Å | |
| C10 | H10 | sing | 0.94Å | 1.08Å | |
| C11 | H11 | sing | 0.94Å | 1.08Å | |
| C12 | H12 | sing | 0.94Å | 1.08Å | |
| C27 | H27 | sing | 0.94Å | 1.08Å | |
| C28 | H28 | sing | 0.94Å | 1.08Å | |
| C29 | H29 | sing | 0.94Å | 1.08Å | |
| C30 | H30 | sing | 0.94Å | 1.08Å | |
| C33 | H33 | sing | 0.94Å | 1.08Å | |
| C34 | H34 | sing | 0.94Å | 1.08Å | |
| C35 | H35 | sing | 0.94Å | 1.08Å | |
| C36 | H36 | sing | 0.94Å | 1.08Å | |
| CD2 | HD2 | sing | 0.94Å | 1.08Å | |
| CE1 | HE1 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N26 | OS | N13 | 92.0° | 107.1° |
| N26 | OS | N2 | 97.0° | 104.0° |
| OS | N26 | C27 | 125.4° | 125.4° |
| OS | N26 | C31 | 115.9° | 89.2° |
| N26 | OS | N37 | 77.4° | 86.9° |
| N26 | OS | ND1 | 162.7° | 92.5° |
| N13 | OS | N2 | 78.8° | 88.8° |
| OS | N13 | C12 | 125.3° | 126.3° |
| OS | N13 | C8 | 115.3° | 87.5° |
| N13 | OS | N37 | 94.8° | 88.2° |
| N13 | OS | ND1 | 87.1° | 160.4° |
| OS | N2 | C3 | 125.0° | 123.1° |
| OS | N2 | C7 | 115.0° | 82.2° |
| N2 | OS | N37 | 171.4° | 169.1° |
| N2 | OS | ND1 | 99.8° | 86.0° |
| C3 | N2 | C7 | 119.9° | 118.1° |
| N2 | C3 | C4 | 122.5° | 123.3° |
| N2 | C3 | H3 | 118.8° | 118.1° |
| N2 | C7 | C6 | 119.0° | 122.4° |
| N2 | C7 | C8 | 115.3° | 115.4° |
| C3 | C4 | C5 | 117.4° | 118.3° |
| C4 | C3 | H3 | 118.7° | 118.6° |
| C3 | C4 | H4 | 121.3° | 120.8° |
| C4 | C5 | C6 | 120.6° | 119.1° |
| C5 | C4 | H4 | 121.3° | 120.9° |
| C4 | C5 | H5 | 119.7° | 120.6° |
| C5 | C6 | C7 | 120.6° | 118.8° |
| C6 | C5 | H5 | 119.7° | 120.3° |
| C5 | C6 | H6 | 119.7° | 120.7° |
| C6 | C7 | C8 | 125.7° | 122.2° |
| C7 | C6 | H6 | 119.7° | 120.5° |
| C7 | C8 | C9 | 123.8° | 122.1° |
| C7 | C8 | N13 | 115.4° | 113.6° |
| C8 | C9 | C10 | 119.5° | 118.5° |
| C9 | C8 | N13 | 120.8° | 121.0° |
| C8 | C9 | H9 | 120.3° | 120.1° |
| C9 | C10 | C11 | 119.6° | 119.1° |
| C10 | C9 | H9 | 120.3° | 120.3° |
| C9 | C10 | H10 | 120.2° | 120.4° |
| C10 | C11 | C12 | 119.3° | 118.1° |
| C11 | C10 | H10 | 120.2° | 120.5° |
| C10 | C11 | H11 | 120.3° | 121.0° |
| C11 | C12 | N13 | 121.5° | 122.9° |
| C12 | C11 | H11 | 120.3° | 120.9° |
| C11 | C12 | H12 | 119.3° | 118.7° |
| C12 | N13 | C8 | 119.3° | 118.0° |
| N13 | C12 | H12 | 119.2° | 118.2° |
| N26 | C27 | C28 | 122.4° | 123.3° |
| C27 | N26 | C31 | 118.7° | 117.9° |
| N26 | C27 | H27 | 118.8° | 118.0° |
| C27 | C28 | C29 | 118.3° | 118.4° |
| C28 | C27 | H27 | 118.8° | 118.6° |
| C27 | C28 | H28 | 120.8° | 120.7° |
| C28 | C29 | C30 | 120.2° | 119.1° |
| C29 | C28 | H28 | 120.9° | 120.9° |
| C28 | C29 | H29 | 119.9° | 120.6° |
| C29 | C30 | C31 | 120.1° | 118.8° |
| C30 | C29 | H29 | 119.9° | 120.3° |
| C29 | C30 | H30 | 119.9° | 120.7° |
| N26 | C31 | C30 | 120.3° | 122.4° |
| N26 | C31 | C32 | 115.3° | 115.3° |
| C30 | C31 | C32 | 124.5° | 122.1° |
| C31 | C30 | H30 | 119.9° | 120.5° |
| C31 | C32 | C33 | 122.0° | 122.0° |
| C31 | C32 | N37 | 115.9° | 113.4° |
| C32 | C33 | C34 | 119.6° | 118.5° |
| C33 | C32 | N37 | 122.1° | 120.8° |
| C32 | C33 | H33 | 120.2° | 120.0° |
| C33 | C34 | C35 | 119.1° | 119.0° |
| C34 | C33 | H33 | 120.2° | 120.3° |
| C33 | C34 | H34 | 120.5° | 120.4° |
| C34 | C35 | C36 | 119.3° | 118.1° |
| C35 | C34 | H34 | 120.4° | 120.6° |
| C34 | C35 | H35 | 120.4° | 121.0° |
| C35 | C36 | N37 | 122.9° | 122.9° |
| C36 | C35 | H35 | 120.3° | 120.9° |
| C35 | C36 | H36 | 118.6° | 118.8° |
| C36 | N37 | OS | 127.4° | 122.6° |
| C36 | N37 | C32 | 117.1° | 118.0° |
| N37 | C36 | H36 | 118.6° | 118.2° |
| OS | N37 | C32 | 115.6° | 90.8° |
| N37 | OS | ND1 | 85.5° | 93.3° |
| OS | ND1 | CG | 111.5° | 127.9° |
| OS | ND1 | CE1 | 143.7° | 126.8° |
| ND1 | CG | CD2 | 106.6° | 109.0° |
| CG | ND1 | CE1 | 104.8° | 105.2° |
| ND1 | CG | HG | 126.7° | 125.4° |
| CG | CD2 | NE2 | 110.5° | 109.0° |
| CD2 | CG | HG | 126.7° | 125.6° |
| CG | CD2 | HD2 | 124.8° | 125.6° |
| ND1 | CE1 | NE2 | 115.4° | 111.4° |
| ND1 | CE1 | HE1 | 122.3° | 124.3° |
| CD2 | NE2 | CE1 | 102.7° | 105.4° |
| NE2 | CD2 | HD2 | 124.7° | 125.4° |
| NE2 | CE1 | HE1 | 122.3° | 124.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | OS | N13 | N2 | 96.7° | 104.3° |
| N26 | OS | N13 | N37 | 77.5° | 86.2° |
| N26 | OS | N13 | ND1 | 162.7° | 178.8° |
| N26 | OS | N2 | N37 | 48.7° | 178.3° |
| N26 | OS | N2 | ND1 | 175.7° | 91.6° |
| N26 | OS | N2 | C3 | 90.2° | 110.7° |
| N26 | OS | N2 | C7 | 86.9° | 130.8° |
| N26 | OS | N13 | C12 | 84.2° | 33.1° |
| N26 | OS | N13 | C8 | 93.0° | 90.3° |
| OS | N26 | C27 | C31 | 178.3° | 111.0° |
| OS | N26 | C27 | C28 | 178.5° | 110.7° |
| OS | N26 | C31 | C30 | 178.8° | 132.3° |
| OS | N26 | C31 | C32 | 1.7° | 52.2° |
| N26 | OS | N37 | C36 | 179.6° | 141.7° |
| N26 | OS | N37 | ND1 | 177.7° | 92.4° |
| N26 | OS | N37 | C32 | 1.5° | 17.1° |
| N26 | OS | ND1 | CG | 167.4° | 22.9° |
| N26 | OS | ND1 | CE1 | 12.8° | 159.1° |
| OS | N26 | C27 | H27 | 1.5° | 67.3° |
| N13 | OS | N2 | N37 | 42.0° | 74.4° |
| N13 | OS | N2 | ND1 | 85.0° | 161.0° |
| N13 | OS | N2 | C3 | 179.1° | 142.0° |
| N13 | OS | N2 | C7 | 3.8° | 23.4° |
| OS | N13 | C8 | C7 | 3.1° | 47.8° |
| OS | N13 | C8 | C9 | 176.7° | 111.9° |
| OS | N13 | C12 | C11 | 176.6° | 97.7° |
| OS | N13 | C12 | C8 | 177.1° | 109.3° |
| N13 | OS | N26 | C27 | 85.6° | 55.5° |
| N13 | OS | N26 | C31 | 92.8° | 68.9° |
| N13 | OS | N37 | C36 | 89.4° | 111.1° |
| N13 | OS | N37 | ND1 | 86.7° | 160.4° |
| N13 | OS | N37 | C32 | 89.5° | 124.4° |
| N13 | OS | ND1 | CG | 79.8° | 156.0° |
| N13 | OS | ND1 | CE1 | 100.4° | 22.0° |
| OS | N13 | C12 | H12 | 3.4° | 77.9° |
| OS | N2 | C3 | C7 | 177.0° | 99.5° |
| OS | N2 | C3 | C4 | 176.9° | 96.5° |
| OS | N2 | C7 | C6 | 177.1° | 122.1° |
| OS | N2 | C7 | C8 | 3.3° | 59.5° |
| N2 | OS | N13 | C12 | 179.1° | 137.4° |
| N2 | OS | N13 | C8 | 3.7° | 13.9° |
| N2 | OS | N26 | C27 | 6.7° | 37.7° |
| N2 | OS | N26 | C31 | 171.7° | 162.1° |
| N2 | OS | N37 | C36 | 130.6° | 36.7° |
| N2 | OS | N37 | ND1 | 127.9° | 86.0° |
| N2 | OS | N37 | C32 | 48.3° | 161.2° |
| N2 | OS | ND1 | CG | 1.7° | 80.9° |
| N2 | OS | ND1 | CE1 | 178.4° | 97.0° |
| OS | N2 | C3 | H3 | 3.1° | 79.6° |
| N2 | C3 | C4 | H3 | 180.0° | 176.0° |
| N2 | C3 | C4 | C5 | 0.1° | 2.7° |
| C3 | N2 | C7 | C6 | 0.2° | 1.4° |
| C3 | N2 | C7 | C8 | 179.4° | 177.0° |
| C3 | N2 | OS | N37 | 138.9° | 67.6° |
| C3 | N2 | OS | ND1 | 94.0° | 19.1° |
| N2 | C3 | C4 | H4 | 179.9° | 178.0° |
| C7 | N2 | C3 | C4 | 0.1° | 3.0° |
| N2 | C7 | C6 | C5 | 0.0° | 0.4° |
| N2 | C7 | C6 | C8 | 179.5° | 178.3° |
| N2 | C7 | C8 | C9 | 180.0° | 61.7° |
| N2 | C7 | C8 | N13 | 0.2° | 97.7° |
| C7 | N2 | OS | N37 | 38.2° | 51.0° |
| C7 | N2 | OS | ND1 | 88.8° | 137.6° |
| C7 | N2 | C3 | H3 | 179.9° | 179.1° |
| N2 | C7 | C6 | H6 | 179.9° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.2° |
| C3 | C4 | C5 | C6 | 0.3° | 0.8° |
| C3 | C4 | C5 | H5 | 179.8° | 179.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.7° |
| C5 | C4 | C3 | H3 | 179.9° | 178.8° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.3° |
| C5 | C6 | C7 | C8 | 179.5° | 178.7° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 116.7° |
| C6 | C7 | C8 | N13 | 179.7° | 83.8° |
| C7 | C6 | C5 | H5 | 179.8° | 179.4° |
| C7 | C8 | C9 | N13 | 179.8° | 158.0° |
| C7 | C8 | C9 | C10 | 179.8° | 175.4° |
| C7 | C8 | N13 | C12 | 179.6° | 178.2° |
| C8 | C7 | C6 | H6 | 0.6° | 1.9° |
| C7 | C8 | C9 | H9 | 0.2° | 16.6° |
| C8 | C9 | C10 | H9 | 180.0° | 167.9° |
| C8 | C9 | C10 | C11 | 0.0° | 8.8° |
| C9 | C8 | N13 | C12 | 0.7° | 18.5° |
| C8 | C9 | C10 | H10 | 180.0° | 172.9° |
| C9 | C10 | C11 | H10 | 180.0° | 178.3° |
| C9 | C10 | C11 | C12 | 0.2° | 2.1° |
| C10 | C9 | C8 | N13 | 0.4° | 17.4° |
| C9 | C10 | C11 | H11 | 179.8° | 177.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.0° | 3.4° |
| C11 | C10 | C9 | H9 | 180.0° | 176.7° |
| C10 | C11 | C12 | H12 | 180.0° | 179.0° |
| C11 | C12 | N13 | H12 | 180.0° | 175.6° |
| C11 | C12 | N13 | C8 | 0.5° | 11.6° |
| C12 | C11 | C10 | H10 | 179.8° | 179.6° |
| C12 | N13 | OS | N37 | 6.7° | 53.1° |
| C12 | N13 | OS | ND1 | 78.5° | 148.1° |
| N13 | C12 | C11 | H11 | 180.0° | 176.5° |
| C8 | N13 | OS | N37 | 170.5° | 176.5° |
| C8 | N13 | OS | ND1 | 104.3° | 88.5° |
| N13 | C8 | C9 | H9 | 179.6° | 174.6° |
| C8 | N13 | C12 | H12 | 179.5° | 172.8° |
| N26 | C27 | C28 | H27 | 180.0° | 177.9° |
| N26 | C27 | C28 | C29 | 0.1° | 1.4° |
| C27 | N26 | C31 | C30 | 0.3° | 1.8° |
| C27 | N26 | C31 | C32 | 179.8° | 177.3° |
| C27 | N26 | OS | N37 | 179.9° | 142.7° |
| C27 | N26 | OS | ND1 | 172.4° | 124.1° |
| N26 | C27 | C28 | H28 | 179.9° | 179.1° |
| C27 | C28 | C29 | H28 | 180.0° | 179.4° |
| C27 | C28 | C29 | C30 | 0.0° | 0.5° |
| C28 | C27 | N26 | C31 | 0.2° | 0.3° |
| C27 | C28 | C29 | H29 | 180.0° | 179.7° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C28 | C29 | C30 | C31 | 0.1° | 1.4° |
| C29 | C28 | C27 | H27 | 179.9° | 179.4° |
| C28 | C29 | C30 | H30 | 179.9° | 179.7° |
| C29 | C30 | C31 | N26 | 0.3° | 2.7° |
| C29 | C30 | C31 | H30 | 180.0° | 178.3° |
| C29 | C30 | C31 | C32 | 179.7° | 177.9° |
| C30 | C29 | C28 | H28 | 180.0° | 180.0° |
| N26 | C31 | C30 | C32 | 179.5° | 175.2° |
| N26 | C31 | C32 | C33 | 179.8° | 70.1° |
| C31 | N26 | OS | N37 | 1.7° | 18.2° |
| N26 | C31 | C32 | N37 | 0.4° | 88.1° |
| C31 | N26 | OS | ND1 | 6.0° | 111.5° |
| C31 | N26 | C27 | H27 | 179.8° | 178.2° |
| N26 | C31 | C30 | H30 | 179.7° | 179.0° |
| C30 | C31 | C32 | C33 | 0.3° | 105.4° |
| C30 | C31 | C32 | N37 | 179.9° | 96.4° |
| C31 | C30 | C29 | H29 | 179.9° | 178.4° |
| C31 | C32 | C33 | N37 | 179.7° | 156.6° |
| C31 | C32 | C33 | C34 | 180.0° | 174.7° |
| C31 | C32 | N37 | C36 | 179.9° | 177.7° |
| C31 | C32 | N37 | OS | 1.0° | 49.5° |
| C32 | C31 | C30 | H30 | 0.3° | 3.8° |
| C31 | C32 | C33 | H33 | 0.0° | 17.6° |
| C32 | C33 | C34 | H33 | 180.0° | 167.6° |
| C32 | C33 | C34 | C35 | 0.1° | 9.3° |
| C33 | C32 | N37 | C36 | 0.4° | 19.2° |
| C33 | C32 | N37 | OS | 178.7° | 109.0° |
| C32 | C33 | C34 | H34 | 179.9° | 172.6° |
| C33 | C34 | C35 | H34 | 180.0° | 178.1° |
| C33 | C34 | C35 | C36 | 0.1° | 2.3° |
| C34 | C33 | C32 | N37 | 0.3° | 18.1° |
| C33 | C34 | C35 | H35 | 179.9° | 177.9° |
| C34 | C35 | C36 | H35 | 180.0° | 179.7° |
| C34 | C35 | C36 | N37 | 0.0° | 3.6° |
| C35 | C34 | C33 | H33 | 179.9° | 176.9° |
| C34 | C35 | C36 | H36 | 180.0° | 179.1° |
| C35 | C36 | N37 | H36 | 180.0° | 175.6° |
| C35 | C36 | N37 | OS | 178.7° | 99.1° |
| C35 | C36 | N37 | C32 | 0.2° | 12.0° |
| C36 | C35 | C34 | H34 | 179.9° | 179.5° |
| C36 | N37 | OS | C32 | 179.0° | 124.5° |
| C36 | N37 | OS | ND1 | 2.7° | 49.3° |
| N37 | C36 | C35 | H35 | 180.0° | 176.7° |
| N37 | OS | ND1 | CG | 174.9° | 109.9° |
| N37 | OS | ND1 | CE1 | 5.3° | 72.1° |
| OS | N37 | C36 | H36 | 1.3° | 76.5° |
| C32 | N37 | OS | ND1 | 176.2° | 75.2° |
| N37 | C32 | C33 | H33 | 179.7° | 174.2° |
| C32 | N37 | C36 | H36 | 179.8° | 172.5° |
| OS | ND1 | CG | CE1 | 179.9° | 178.3° |
| OS | ND1 | CG | CD2 | 179.9° | 178.3° |
| OS | ND1 | CE1 | NE2 | 179.8° | 178.3° |
| OS | ND1 | CG | HG | 0.1° | 1.7° |
| OS | ND1 | CE1 | HE1 | 0.2° | 1.6° |
| ND1 | CG | CD2 | HG | 180.0° | 180.0° |
| ND1 | CG | CD2 | NE2 | 0.0° | 0.0° |
| CG | ND1 | CE1 | NE2 | 0.0° | 0.0° |
| ND1 | CG | CD2 | HD2 | 180.0° | 180.0° |
| CG | ND1 | CE1 | HE1 | 180.0° | 180.0° |
| CD2 | CG | ND1 | CE1 | 0.0° | 0.0° |
| CG | CD2 | NE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | NE2 | CE1 | 0.0° | 0.0° |
| ND1 | CE1 | NE2 | CD2 | 0.0° | 0.0° |
| ND1 | CE1 | NE2 | HE1 | 180.0° | 179.9° |
| CE1 | ND1 | CG | HG | 180.0° | 180.0° |
| NE2 | CD2 | CG | HG | 180.0° | 180.0° |
| CD2 | NE2 | CE1 | HE1 | 180.0° | 180.0° |
| CE1 | NE2 | CD2 | HD2 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 2.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.0° | 5.0° |
| HG | CG | CD2 | HD2 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.5° |
| H11 | C11 | C12 | H12 | 0.0° | 0.9° |
| H27 | C27 | C28 | H28 | 0.1° | 1.2° |
| H28 | C28 | C29 | H29 | 0.0° | 0.2° |
| H29 | C29 | C30 | H30 | 0.1° | 0.1° |
| H33 | C33 | C34 | H34 | 0.1° | 4.9° |
| H34 | C34 | C35 | H35 | 0.1° | 0.2° |
| H35 | C35 | C36 | H36 | 0.0° | 1.1° |
