OKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | doub | 1.22Å | 1.18Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C07 | N09 | sing | 1.34Å | 1.34Å | |
| C07 | N06 | sing | 1.35Å | 1.33Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| N09 | C10 | sing | 1.35Å | 1.32Å | |
| C05 | N06 | sing | 1.46Å | 1.44Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| N06 | C13 | sing | 1.39Å | 1.35Å | |
| C10 | O11 | doub | 1.22Å | 1.18Å | |
| C10 | C12 | sing | 1.41Å | 1.40Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | doub | 1.39Å | 1.35Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.36Å | Aromatic |
| N14 | C15 | doub | 1.31Å | 1.31Å | Aromatic |
| N16 | C15 | sing | 1.35Å | 1.32Å | Aromatic |
| C15 | CL17 | sing | 1.74Å | 1.78Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| N09 | H12 | sing | 0.97Å | 1.00Å | |
| N16 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | N09 | 119.9° | 119.2° |
| O08 | C07 | N06 | 120.4° | 119.1° |
| C01 | C02 | C03 | 114.1° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 108.3° | 109.5° |
| C01 | C02 | H5 | 108.3° | 109.5° |
| N09 | C07 | N06 | 119.7° | 121.7° |
| C07 | N09 | C10 | 120.4° | 121.0° |
| C07 | N09 | H12 | 119.8° | 119.5° |
| C07 | N06 | C05 | 120.1° | 120.0° |
| C07 | N06 | C13 | 122.3° | 120.1° |
| C02 | C03 | C04 | 113.5° | 109.5° |
| C03 | C02 | H4 | 108.3° | 109.5° |
| C03 | C02 | H5 | 108.3° | 109.4° |
| C02 | C03 | H6 | 108.5° | 109.5° |
| C02 | C03 | H7 | 108.4° | 109.5° |
| N09 | C10 | O11 | 119.3° | 120.4° |
| N09 | C10 | C12 | 120.6° | 119.2° |
| C10 | N09 | H12 | 119.8° | 119.5° |
| N06 | C05 | C04 | 110.7° | 109.5° |
| C05 | N06 | C13 | 117.6° | 119.9° |
| N06 | C05 | H10 | 109.1° | 109.5° |
| N06 | C05 | H11 | 109.2° | 109.5° |
| C05 | C04 | C03 | 111.8° | 109.5° |
| C05 | C04 | H8 | 108.9° | 109.5° |
| C05 | C04 | H9 | 108.9° | 109.5° |
| C04 | C05 | H10 | 109.2° | 109.5° |
| C04 | C05 | H11 | 109.2° | 109.5° |
| N06 | C13 | C12 | 118.5° | 118.8° |
| N06 | C13 | N14 | 133.5° | 133.9° |
| O11 | C10 | C12 | 120.0° | 120.4° |
| C10 | C12 | C13 | 118.4° | 119.2° |
| C10 | C12 | N16 | 135.6° | 134.6° |
| C04 | C03 | H6 | 108.4° | 109.4° |
| C04 | C03 | H7 | 108.5° | 109.5° |
| C03 | C04 | H8 | 108.9° | 109.4° |
| C03 | C04 | H9 | 108.9° | 109.5° |
| C12 | C13 | N14 | 108.0° | 107.3° |
| C13 | C12 | N16 | 106.1° | 106.3° |
| C13 | N14 | C15 | 107.9° | 109.8° |
| C12 | N16 | C15 | 108.8° | 106.9° |
| C12 | N16 | H14 | 125.6° | 126.5° |
| N14 | C15 | N16 | 109.3° | 109.7° |
| N14 | C15 | CL17 | 124.8° | 125.2° |
| N16 | C15 | CL17 | 125.9° | 125.1° |
| C15 | N16 | H14 | 125.6° | 126.6° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.4° |
| H10 | C05 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | N09 | N06 | 179.7° | 179.3° |
| O08 | C07 | N09 | C10 | 179.8° | 180.0° |
| O08 | C07 | N06 | C05 | 0.7° | 0.3° |
| O08 | C07 | N06 | C13 | 180.0° | 179.7° |
| O08 | C07 | N09 | H12 | 0.1° | 0.6° |
| C01 | C02 | C03 | H4 | 120.7° | 120.0° |
| C01 | C02 | C03 | H5 | 120.7° | 120.0° |
| C01 | C02 | C03 | C04 | 0.3° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 117.9° | 120.1° |
| C01 | C02 | C03 | H6 | 120.3° | 60.0° |
| C01 | C02 | C03 | H7 | 120.9° | 60.0° |
| C07 | N09 | C10 | H12 | 179.9° | 179.3° |
| N09 | C07 | N06 | C05 | 179.5° | 179.6° |
| N09 | C07 | N06 | C13 | 0.3° | 0.3° |
| C07 | N09 | C10 | O11 | 180.0° | 179.7° |
| C07 | N09 | C10 | C12 | 0.1° | 0.7° |
| N06 | C07 | N09 | C10 | 0.1° | 0.7° |
| C07 | N06 | C05 | C13 | 179.3° | 179.9° |
| C07 | N06 | C05 | C04 | 87.5° | 90.0° |
| C07 | N06 | C13 | C12 | 0.2° | 0.0° |
| C07 | N06 | C13 | N14 | 179.9° | 180.0° |
| C07 | N06 | C05 | H10 | 32.7° | 30.0° |
| C07 | N06 | C05 | H11 | 152.3° | 150.0° |
| N06 | C07 | N09 | H12 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 96.0° | 180.0° |
| C02 | C03 | C04 | H6 | 120.6° | 120.0° |
| C02 | C03 | C04 | H7 | 120.6° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | H4 | H5 | 117.9° | 120.0° |
| C02 | C03 | H6 | H7 | 118.1° | 120.0° |
| C02 | C03 | C04 | H8 | 143.6° | 60.0° |
| C02 | C03 | C04 | H9 | 24.3° | 60.0° |
| N09 | C10 | O11 | C12 | 179.9° | 179.7° |
| N09 | C10 | C12 | C13 | 0.2° | 0.3° |
| N09 | C10 | C12 | N16 | 179.9° | 179.6° |
| N06 | C05 | C04 | H10 | 120.2° | 120.0° |
| N06 | C05 | C04 | H11 | 120.2° | 120.0° |
| N06 | C05 | C04 | C03 | 170.3° | 180.0° |
| C05 | N06 | C13 | C12 | 179.5° | 180.0° |
| C05 | N06 | C13 | N14 | 0.6° | 0.1° |
| N06 | C05 | C04 | H8 | 50.0° | 60.0° |
| N06 | C05 | C04 | H9 | 69.3° | 60.0° |
| N06 | C05 | H10 | H11 | 119.4° | 120.0° |
| C04 | C05 | N06 | C13 | 93.2° | 90.0° |
| C05 | C04 | C03 | H8 | 120.4° | 120.0° |
| C05 | C04 | C03 | H9 | 120.3° | 120.0° |
| C05 | C04 | C03 | H6 | 143.4° | 60.0° |
| C05 | C04 | C03 | H7 | 24.6° | 60.0° |
| C05 | C04 | H8 | H9 | 118.9° | 120.0° |
| C04 | C05 | H10 | H11 | 119.4° | 120.0° |
| N06 | C13 | C12 | C10 | 0.0° | 0.0° |
| N06 | C13 | C12 | N14 | 179.9° | 180.0° |
| N06 | C13 | C12 | N16 | 180.0° | 180.0° |
| N06 | C13 | N14 | C15 | 180.0° | 180.0° |
| C13 | N06 | C05 | H10 | 146.6° | 149.9° |
| C13 | N06 | C05 | H11 | 27.0° | 30.0° |
| O11 | C10 | C12 | C13 | 179.9° | 180.0° |
| O11 | C10 | C12 | N16 | 0.0° | 0.0° |
| O11 | C10 | N09 | H12 | 0.0° | 0.3° |
| C10 | C12 | C13 | N16 | 180.0° | 180.0° |
| C10 | C12 | C13 | N14 | 179.9° | 180.0° |
| C10 | C12 | N16 | C15 | 180.0° | 180.0° |
| C12 | C10 | N09 | H12 | 179.9° | 180.0° |
| C10 | C12 | N16 | H14 | 0.0° | 0.1° |
| C04 | C03 | C02 | H4 | 120.9° | 60.0° |
| C04 | C03 | C02 | H5 | 120.4° | 60.0° |
| C04 | C03 | H6 | H7 | 118.1° | 120.0° |
| C03 | C04 | H8 | H9 | 118.9° | 119.9° |
| C03 | C04 | C05 | H10 | 69.5° | 60.0° |
| C03 | C04 | C05 | H11 | 50.1° | 60.0° |
| C12 | C13 | N14 | C15 | 0.1° | 0.0° |
| C13 | C12 | N16 | C15 | 0.0° | 0.0° |
| C13 | C12 | N16 | H14 | 180.0° | 180.0° |
| N14 | C13 | C12 | N16 | 0.0° | 0.0° |
| C13 | N14 | C15 | N16 | 0.1° | 0.0° |
| C13 | N14 | C15 | CL17 | 180.0° | 180.0° |
| C12 | N16 | C15 | N14 | 0.0° | 0.0° |
| C12 | N16 | C15 | H14 | 180.0° | 179.9° |
| C12 | N16 | C15 | CL17 | 180.0° | 180.0° |
| N14 | C15 | N16 | CL17 | 180.0° | 180.0° |
| N14 | C15 | N16 | H14 | 179.9° | 180.0° |
| CL17 | C15 | N16 | H14 | 0.0° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | C02 | H4 | 59.3° | 59.9° |
| H1 | C01 | C02 | H5 | 59.3° | NaN° |
| H2 | C01 | C02 | H4 | 60.7° | 180.0° |
| H2 | C01 | C02 | H5 | 179.3° | 59.9° |
| H3 | C01 | C02 | H4 | 179.3° | 60.0° |
| H3 | C01 | C02 | H5 | 60.7° | 60.1° |
| H4 | C02 | C03 | H6 | 0.3° | 180.0° |
| H4 | C02 | C03 | H7 | 118.5° | 59.9° |
| H5 | C02 | C03 | H6 | 119.0° | 60.0° |
| H5 | C02 | C03 | H7 | 0.2° | 180.0° |
| H6 | C03 | C04 | H8 | 23.0° | 180.0° |
| H6 | C03 | C04 | H9 | 96.3° | 60.0° |
| H7 | C03 | C04 | H8 | 95.8° | 60.0° |
| H7 | C03 | C04 | H9 | 144.9° | 180.0° |
| H8 | C04 | C05 | H10 | 170.1° | NaN° |
| H8 | C04 | C05 | H11 | 70.2° | 60.0° |
| H9 | C04 | C05 | H10 | 50.8° | 60.0° |
| H9 | C04 | C05 | H11 | 170.4° | 180.0° |
