WOD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C01 | C03 | sing | 1.53Å | 1.53Å | |
| C13 | N12 | sing | 1.49Å | 1.32Å | |
| C13 | C09 | sing | 1.54Å | 1.65Å | |
| N12 | C11 | sing | 1.49Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| N08 | C04 | sing | 1.34Å | 1.34Å | Aromatic |
| N08 | C07 | doub | 1.31Å | 1.33Å | Aromatic |
| C09 | C07 | sing | 1.51Å | 1.54Å | |
| C09 | C10 | sing | 1.54Å | 1.31Å | |
| C11 | C10 | sing | 1.54Å | 1.58Å | |
| C04 | N05 | doub | 1.30Å | 1.34Å | Aromatic |
| C07 | O06 | sing | 1.34Å | 1.33Å | Aromatic |
| N05 | O06 | sing | 1.21Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 60.0° | 60.0° |
| C01 | C02 | C03 | 60.0° | 60.0° |
| C02 | C01 | H7 | 120.0° | 117.5° |
| C02 | C01 | H8 | 120.0° | 117.5° |
| C01 | C02 | H9 | 120.0° | 117.5° |
| C01 | C02 | H10 | 120.0° | 117.5° |
| C01 | C03 | C02 | 60.0° | 60.0° |
| C01 | C03 | C04 | 122.7° | 117.5° |
| C03 | C01 | H7 | 120.0° | 117.5° |
| C03 | C01 | H8 | 120.0° | 117.5° |
| C01 | C03 | H11 | 111.3° | 117.5° |
| N12 | C13 | C09 | 106.1° | 104.5° |
| C13 | N12 | C11 | 105.9° | 104.2° |
| C13 | N12 | H3 | 110.4° | 110.9° |
| N12 | C13 | H5 | 110.3° | 110.4° |
| N12 | C13 | H6 | 110.3° | 110.4° |
| C13 | C09 | C07 | 110.9° | 110.3° |
| C13 | C09 | C10 | 102.9° | 105.1° |
| C09 | C13 | H5 | 110.3° | 110.4° |
| C09 | C13 | H6 | 110.3° | 110.5° |
| C13 | C09 | H12 | 107.5° | 110.3° |
| N12 | C11 | C10 | 103.4° | 104.6° |
| C11 | N12 | H3 | 110.3° | 111.0° |
| N12 | C11 | H13 | 110.9° | 110.5° |
| N12 | C11 | H14 | 111.0° | 110.4° |
| C02 | C03 | C04 | 130.4° | 117.5° |
| C03 | C02 | H9 | 120.0° | 117.5° |
| C03 | C02 | H10 | 120.0° | 117.5° |
| C02 | C03 | H11 | 111.3° | 117.5° |
| C03 | C04 | N08 | 119.1° | 126.3° |
| C03 | C04 | N05 | 131.4° | 126.3° |
| C04 | C03 | H11 | 111.5° | 115.5° |
| C04 | N08 | C07 | 107.2° | 105.6° |
| N08 | C04 | N05 | 109.5° | 107.4° |
| N08 | C07 | C09 | 122.0° | 126.6° |
| N08 | C07 | O06 | 108.2° | 106.8° |
| C07 | C09 | C10 | 114.2° | 110.3° |
| C09 | C07 | O06 | 129.8° | 126.6° |
| C07 | C09 | H12 | 108.8° | 110.3° |
| C09 | C10 | C11 | 100.9° | 105.1° |
| C09 | C10 | H1 | 111.6° | 110.3° |
| C09 | C10 | H2 | 111.6° | 110.3° |
| C10 | C09 | H12 | 112.3° | 110.4° |
| C11 | C10 | H1 | 111.6° | 110.3° |
| C11 | C10 | H2 | 111.5° | 110.3° |
| C10 | C11 | H13 | 111.0° | 110.3° |
| C10 | C11 | H14 | 110.9° | 110.4° |
| C04 | N05 | O06 | 105.8° | 110.2° |
| C07 | O06 | N05 | 109.3° | 109.9° |
| H1 | C10 | H2 | 109.5° | 110.3° |
| H5 | C13 | H6 | 109.5° | 110.5° |
| H7 | C01 | H8 | 109.5° | 115.6° |
| H9 | C02 | H10 | 109.5° | 115.6° |
| H13 | C11 | H14 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | H7 | 109.5° | 107.5° |
| C02 | C01 | C03 | H8 | 109.5° | 107.4° |
| C01 | C02 | C03 | H9 | 109.5° | 107.5° |
| C01 | C02 | C03 | H10 | 109.5° | 107.5° |
| C02 | C01 | C03 | C04 | 121.2° | 107.5° |
| C02 | C01 | H7 | H8 | 144.7° | 145.6° |
| C01 | C02 | H9 | H10 | 144.7° | 145.8° |
| C02 | C01 | C03 | H11 | 103.0° | 107.5° |
| C01 | C03 | C04 | H11 | 135.7° | 145.7° |
| C01 | C03 | C04 | N08 | 38.3° | 120.3° |
| C01 | C03 | C04 | N05 | 139.8° | 60.1° |
| C03 | C01 | H7 | H8 | 144.7° | 145.7° |
| N12 | C13 | C09 | H5 | 119.5° | 118.7° |
| N12 | C13 | C09 | H6 | 119.5° | 118.8° |
| C13 | N12 | C11 | H3 | 119.4° | 119.4° |
| N12 | C13 | C09 | C07 | 161.0° | 142.8° |
| N12 | C13 | C09 | C10 | 38.5° | 23.9° |
| C13 | N12 | C11 | C10 | 13.8° | 39.4° |
| N12 | C13 | H5 | H6 | 121.6° | 122.4° |
| N12 | C13 | C09 | H12 | 80.3° | 95.1° |
| C13 | N12 | C11 | H13 | 105.2° | 79.3° |
| C13 | N12 | C11 | H14 | 132.8° | 158.2° |
| C09 | C13 | N12 | C11 | 11.0° | 39.5° |
| C13 | C09 | C07 | N08 | 15.3° | 121.5° |
| C13 | C09 | C07 | C10 | 115.7° | 115.7° |
| C13 | C09 | C07 | H12 | 118.0° | 122.1° |
| C13 | C09 | C10 | H12 | 115.3° | 118.9° |
| C13 | C09 | C10 | C11 | 44.0° | 0.1° |
| C13 | C09 | C07 | O06 | 163.6° | 58.6° |
| C13 | C09 | C10 | H1 | 74.6° | 118.8° |
| C13 | C09 | C10 | H2 | 162.5° | 119.0° |
| C09 | C13 | N12 | H3 | 108.4° | 80.1° |
| C09 | C13 | H5 | H6 | 121.5° | 122.5° |
| N12 | C11 | C10 | C09 | 39.0° | 23.8° |
| N12 | C11 | C10 | H13 | 119.0° | 118.8° |
| N12 | C11 | C10 | H14 | 119.0° | 118.7° |
| N12 | C11 | C10 | H1 | 79.6° | 142.8° |
| N12 | C11 | C10 | H2 | 157.6° | 95.1° |
| C11 | N12 | C13 | H5 | 108.5° | 79.3° |
| C11 | N12 | C13 | H6 | 130.5° | 158.3° |
| N12 | C11 | H13 | H14 | 122.8° | 122.4° |
| C02 | C03 | C04 | H11 | 147.9° | 145.7° |
| C02 | C03 | C04 | N08 | 38.1° | 171.0° |
| C02 | C03 | C04 | N05 | 143.8° | 8.5° |
| C03 | C02 | H9 | H10 | 144.7° | 145.7° |
| C03 | C04 | N08 | N05 | 178.5° | 179.6° |
| C03 | C04 | N08 | C07 | 179.2° | 180.0° |
| C03 | C04 | N05 | O06 | 178.7° | 180.0° |
| C04 | C03 | C01 | H7 | 129.3° | 145.0° |
| C04 | C03 | C01 | H8 | 11.8° | 0.1° |
| C04 | C03 | C02 | H9 | 0.4° | 0.0° |
| C04 | C03 | C02 | H10 | 141.5° | 145.0° |
| C04 | N08 | C07 | C09 | 179.8° | 179.9° |
| C04 | N08 | C07 | O06 | 0.7° | 0.2° |
| N08 | C04 | N05 | O06 | 0.5° | 0.4° |
| N08 | C04 | C03 | H11 | 174.0° | 25.4° |
| N08 | C07 | C09 | O06 | 179.0° | 179.9° |
| N08 | C07 | C09 | C10 | 100.4° | 122.8° |
| C07 | N08 | C04 | N05 | 0.7° | 0.3° |
| N08 | C07 | O06 | N05 | 0.4° | 0.0° |
| N08 | C07 | C09 | H12 | 133.3° | 0.6° |
| C07 | C09 | C10 | H12 | 124.4° | 122.2° |
| C07 | C09 | C10 | C11 | 164.3° | 119.0° |
| C09 | C07 | O06 | N05 | 179.4° | 179.9° |
| C07 | C09 | C10 | H1 | 45.6° | 0.1° |
| C07 | C09 | C10 | H2 | 77.2° | 122.1° |
| C07 | C09 | C13 | H5 | 41.5° | 24.0° |
| C07 | C09 | C13 | H6 | 79.6° | 98.5° |
| C09 | C10 | C11 | H1 | 118.6° | 118.9° |
| C09 | C10 | C11 | H2 | 118.6° | 118.9° |
| C10 | C09 | C07 | O06 | 80.7° | 57.1° |
| C09 | C10 | H1 | H2 | 124.0° | 122.2° |
| C10 | C09 | C13 | H5 | 81.0° | 94.9° |
| C10 | C09 | C13 | H6 | 157.9° | 142.6° |
| C09 | C10 | C11 | H13 | 80.0° | 95.0° |
| C09 | C10 | C11 | H14 | 158.0° | 142.6° |
| C11 | C10 | H1 | H2 | 123.9° | 122.1° |
| C10 | C11 | N12 | H3 | 133.3° | 80.0° |
| C11 | C10 | C09 | H12 | 71.3° | 118.9° |
| C10 | C11 | H13 | H14 | 122.8° | 122.4° |
| C04 | N05 | O06 | C07 | 0.1° | 0.2° |
| N05 | C04 | C03 | H11 | 4.1° | 154.2° |
| O06 | C07 | C09 | H12 | 45.6° | 179.3° |
| H1 | C10 | C09 | H12 | 170.1° | 122.2° |
| H1 | C10 | C11 | H13 | 161.4° | 23.9° |
| H1 | C10 | C11 | H14 | 39.4° | 98.5° |
| H2 | C10 | C09 | H12 | 47.3° | 0.0° |
| H2 | C10 | C11 | H13 | 38.6° | 146.1° |
| H2 | C10 | C11 | H14 | 83.4° | 23.7° |
| H3 | N12 | C13 | H5 | 132.1° | 161.2° |
| H3 | N12 | C13 | H6 | 11.1° | 38.8° |
| H3 | N12 | C11 | H13 | 14.3° | 161.3° |
| H3 | N12 | C11 | H14 | 107.7° | 38.8° |
| H5 | C13 | C09 | H12 | 160.3° | 146.2° |
| H6 | C13 | C09 | H12 | 39.2° | 23.7° |
| H7 | C01 | C02 | H9 | 141.1° | 145.0° |
| H7 | C01 | C02 | H10 | 0.0° | 0.1° |
| H7 | C01 | C03 | H11 | 6.5° | 0.1° |
| H8 | C01 | C02 | H9 | 0.0° | 0.0° |
| H8 | C01 | C02 | H10 | 141.0° | 145.1° |
| H8 | C01 | C03 | H11 | 147.5° | 145.0° |
| H9 | C02 | C03 | H11 | 147.5° | 145.0° |
| H10 | C02 | C03 | H11 | 6.4° | 0.0° |
