WP4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.47Å | |
| N02 | C03 | sing | 1.47Å | 1.48Å | |
| C07 | C03 | sing | 1.55Å | 1.39Å | |
| C07 | N06 | sing | 1.49Å | 1.60Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C08 | sing | 1.51Å | 1.58Å | |
| C03 | C04 | sing | 1.55Å | 1.53Å | |
| N06 | C05 | sing | 1.48Å | 1.34Å | |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.54Å | 1.58Å | |
| C09 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N02 | H15 | sing | 1.01Å | 1.00Å | |
| N06 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C08 | 121.0° | 120.0° |
| C13 | C12 | C11 | 119.2° | 120.0° |
| C12 | C13 | H2 | 119.5° | 120.0° |
| C13 | C12 | H14 | 120.4° | 120.0° |
| C13 | C08 | C01 | 120.8° | 120.0° |
| C13 | C08 | C09 | 119.6° | 120.0° |
| C08 | C13 | H2 | 119.5° | 120.0° |
| C01 | N02 | C03 | 116.7° | 111.0° |
| N02 | C01 | C08 | 115.3° | 109.5° |
| N02 | C01 | H3 | 108.0° | 109.5° |
| N02 | C01 | H4 | 108.0° | 109.4° |
| C01 | N02 | H15 | 107.6° | 111.1° |
| N02 | C03 | C07 | 110.0° | 110.9° |
| N02 | C03 | C04 | 116.9° | 110.7° |
| N02 | C03 | H5 | 109.0° | 110.7° |
| C03 | N02 | H15 | 107.6° | 111.0° |
| C03 | C07 | N06 | 105.5° | 103.2° |
| C07 | C03 | C04 | 102.0° | 102.9° |
| C07 | C03 | H5 | 110.2° | 110.7° |
| C03 | C07 | H10 | 110.4° | 110.6° |
| C03 | C07 | H11 | 110.4° | 110.7° |
| C07 | N06 | C05 | 108.2° | 105.8° |
| N06 | C07 | H10 | 110.5° | 110.7° |
| N06 | C07 | H11 | 110.5° | 110.7° |
| C07 | N06 | H17 | 109.8° | 111.0° |
| C12 | C11 | C10 | 119.6° | 120.0° |
| C12 | C11 | H13 | 120.2° | 120.0° |
| C11 | C12 | H14 | 120.4° | 120.0° |
| C01 | C08 | C09 | 119.6° | 120.0° |
| C08 | C01 | H3 | 108.0° | 109.5° |
| C08 | C01 | H4 | 108.0° | 109.5° |
| C03 | C04 | C05 | 102.1° | 105.2° |
| C04 | C03 | H5 | 108.5° | 110.7° |
| C03 | C04 | H6 | 111.3° | 110.3° |
| C03 | C04 | H7 | 111.3° | 110.3° |
| N06 | C05 | C04 | 105.0° | 107.1° |
| N06 | C05 | H8 | 110.6° | 109.9° |
| N06 | C05 | H9 | 110.6° | 110.1° |
| C05 | N06 | H17 | 109.8° | 111.0° |
| C08 | C09 | C10 | 119.8° | 120.0° |
| C08 | C09 | H12 | 120.1° | 120.0° |
| C11 | C10 | C09 | 120.8° | 120.0° |
| C11 | C10 | H1 | 119.6° | 120.0° |
| C10 | C11 | H13 | 120.2° | 120.0° |
| C05 | C04 | H6 | 111.3° | 110.3° |
| C05 | C04 | H7 | 111.3° | 110.3° |
| C04 | C05 | H8 | 110.6° | 109.9° |
| C04 | C05 | H9 | 110.6° | 110.0° |
| C09 | C10 | H1 | 119.6° | 120.0° |
| C10 | C09 | H12 | 120.1° | 120.0° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 110.4° |
| H8 | C05 | H9 | 109.5° | 109.9° |
| H10 | C07 | H11 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C08 | H2 | 180.0° | 179.7° |
| C13 | C12 | C11 | H14 | 180.0° | 179.7° |
| C12 | C13 | C08 | C01 | 178.7° | 180.0° |
| C12 | C13 | C08 | C09 | 0.4° | 0.3° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C13 | C12 | C11 | H13 | 179.3° | 180.0° |
| C13 | C08 | C01 | N02 | 79.6° | 89.9° |
| C08 | C13 | C12 | C11 | 0.2° | 0.3° |
| C13 | C08 | C01 | C09 | 178.4° | 179.7° |
| C13 | C08 | C09 | C10 | 0.3° | 0.1° |
| C13 | C08 | C01 | H3 | 159.5° | 150.0° |
| C13 | C08 | C01 | H4 | 41.2° | 30.0° |
| C13 | C08 | C09 | H12 | 179.6° | 180.0° |
| C08 | C13 | C12 | H14 | 179.8° | 179.9° |
| C01 | N02 | C03 | H15 | 121.0° | 124.0° |
| C01 | N02 | C03 | C07 | 169.0° | 91.5° |
| N02 | C01 | C08 | H3 | 120.9° | 120.0° |
| N02 | C01 | C08 | H4 | 120.8° | 119.9° |
| C01 | N02 | C03 | C04 | 53.4° | 155.0° |
| N02 | C01 | C08 | C09 | 102.0° | 89.7° |
| N02 | C01 | H3 | H4 | 117.3° | 120.0° |
| C01 | N02 | C03 | H5 | 70.0° | 31.8° |
| N02 | C03 | C07 | C04 | 124.7° | 118.4° |
| N02 | C03 | C07 | H5 | 120.2° | 123.3° |
| N02 | C03 | C07 | N06 | 159.1° | 155.8° |
| C03 | N02 | C01 | C08 | 104.8° | 180.0° |
| N02 | C03 | C04 | H5 | 123.7° | 123.2° |
| N02 | C03 | C04 | C05 | 161.4° | 140.5° |
| C03 | N02 | C01 | H3 | 16.0° | 60.0° |
| C03 | N02 | C01 | H4 | 134.3° | 60.1° |
| N02 | C03 | C04 | H6 | 42.6° | 21.5° |
| N02 | C03 | C04 | H7 | 79.8° | 100.6° |
| N02 | C03 | C07 | H10 | 81.5° | 85.7° |
| N02 | C03 | C07 | H11 | 39.7° | 37.4° |
| C03 | C07 | N06 | H10 | 119.3° | 118.4° |
| C03 | C07 | N06 | H11 | 119.4° | 118.5° |
| C07 | C03 | C04 | H5 | 116.4° | 118.4° |
| C03 | C07 | N06 | C05 | 14.5° | 39.2° |
| C07 | C03 | C04 | C05 | 41.4° | 22.0° |
| C07 | C03 | C04 | H6 | 77.4° | 97.0° |
| C07 | C03 | C04 | H7 | 160.2° | 140.9° |
| C03 | C07 | H10 | H11 | 121.8° | 123.1° |
| C07 | C03 | N02 | H15 | 69.9° | 32.5° |
| C03 | C07 | N06 | H17 | 105.3° | 81.3° |
| N06 | C07 | C03 | C04 | 34.4° | 37.4° |
| C07 | N06 | C05 | H17 | 119.8° | 120.5° |
| C07 | N06 | C05 | C04 | 12.1° | 25.3° |
| N06 | C07 | C03 | H5 | 80.7° | 80.9° |
| C07 | N06 | C05 | H8 | 107.1° | 94.0° |
| C07 | N06 | C05 | H9 | 131.4° | 144.8° |
| N06 | C07 | H10 | H11 | 121.9° | 123.1° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.8° | 0.2° |
| C12 | C11 | C10 | H1 | 179.2° | 179.9° |
| C11 | C12 | C13 | H2 | 179.8° | 180.0° |
| C01 | C08 | C09 | C10 | 178.7° | 179.7° |
| C01 | C08 | C13 | H2 | 1.2° | 0.3° |
| C08 | C01 | H3 | H4 | 117.4° | 120.0° |
| C01 | C08 | C09 | H12 | 1.2° | 0.4° |
| C08 | C01 | N02 | H15 | 16.2° | 56.0° |
| C03 | C04 | C05 | N06 | 32.8° | 1.2° |
| C03 | C04 | C05 | H6 | 118.8° | 119.0° |
| C03 | C04 | C05 | H7 | 118.8° | 118.9° |
| C03 | C04 | H6 | H7 | 123.5° | 122.1° |
| C03 | C04 | C05 | H8 | 86.5° | 118.2° |
| C03 | C04 | C05 | H9 | 152.1° | 120.7° |
| C04 | C03 | C07 | H10 | 153.8° | 155.9° |
| C04 | C03 | C07 | H11 | 85.0° | 81.0° |
| C04 | C03 | N02 | H15 | 174.4° | 81.0° |
| N06 | C05 | C04 | H8 | 119.3° | 119.3° |
| N06 | C05 | C04 | H9 | 119.3° | 119.6° |
| N06 | C05 | C04 | H6 | 86.0° | 120.1° |
| N06 | C05 | C04 | H7 | 151.6° | 117.7° |
| N06 | C05 | H8 | H9 | 122.1° | 121.3° |
| C05 | N06 | C07 | H10 | 133.8° | 157.6° |
| C05 | N06 | C07 | H11 | 104.9° | 79.3° |
| C08 | C09 | C10 | C11 | 0.2° | 0.2° |
| C08 | C09 | C10 | H12 | 180.0° | 179.9° |
| C08 | C09 | C10 | H1 | 179.8° | 179.9° |
| C09 | C08 | C13 | H2 | 179.6° | 180.0° |
| C09 | C08 | C01 | H3 | 18.9° | 30.3° |
| C09 | C08 | C01 | H4 | 137.2° | 150.3° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | H12 | 179.8° | 179.7° |
| C10 | C11 | C12 | H14 | 179.3° | 179.8° |
| C05 | C04 | C03 | H5 | 75.0° | 96.3° |
| C05 | C04 | H6 | H7 | 123.4° | 122.1° |
| C04 | C05 | H8 | H9 | 122.0° | 121.1° |
| C04 | C05 | N06 | H17 | 132.0° | 95.2° |
| C09 | C10 | C11 | H13 | 179.2° | 179.7° |
| H1 | C10 | C09 | H12 | 0.2° | 0.0° |
| H1 | C10 | C11 | H13 | 0.8° | 0.0° |
| H2 | C13 | C12 | H14 | 0.1° | 0.3° |
| H3 | C01 | N02 | H15 | 137.1° | 176.0° |
| H4 | C01 | N02 | H15 | 104.6° | 63.9° |
| H5 | C03 | C04 | H6 | 166.3° | 144.7° |
| H5 | C03 | C04 | H7 | 43.8° | 22.5° |
| H5 | C03 | C07 | H10 | 38.7° | 37.5° |
| H5 | C03 | C07 | H11 | 160.0° | 160.6° |
| H5 | C03 | N02 | H15 | 51.0° | 155.8° |
| H6 | C04 | C05 | H8 | 154.7° | 0.8° |
| H6 | C04 | C05 | H9 | 33.3° | 120.3° |
| H7 | C04 | C05 | H8 | 32.3° | 123.0° |
| H7 | C04 | C05 | H9 | 89.1° | 1.9° |
| H8 | C05 | N06 | H17 | 12.7° | 145.4° |
| H9 | C05 | N06 | H17 | 108.7° | 24.3° |
| H10 | C07 | N06 | H17 | 14.0° | 37.0° |
| H11 | C07 | N06 | H17 | 135.3° | 160.2° |
| H13 | C11 | C12 | H14 | 0.7° | 0.3° |
