1W0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.32Å | Aromatic |
| N16 | C14 | sing | 1.37Å | 1.36Å | |
| C17 | C3 | sing | 1.48Å | 1.49Å | |
| C17 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| N15 | C14 | doub | 1.28Å | 1.31Å | |
| N15 | C7 | sing | 1.47Å | 1.45Å | |
| N21 | C22 | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | O13 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C12 | sing | 1.53Å | 1.58Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O13 | C12 | sing | 1.45Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | O10 | sing | 1.43Å | 1.42Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| O10 | C11 | sing | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| N16 | H14 | sing | 0.97Å | 1.00Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N19 | C20 | 121.2° | 121.0° |
| N19 | C18 | C17 | 119.1° | 119.0° |
| N19 | C18 | H16 | 120.5° | 120.6° |
| N19 | C20 | N21 | 121.9° | 122.0° |
| N19 | C20 | H5 | 119.1° | 119.0° |
| C18 | C17 | C3 | 122.2° | 120.9° |
| C18 | C17 | C22 | 117.6° | 118.1° |
| C17 | C18 | H16 | 120.5° | 120.5° |
| C20 | N21 | C22 | 120.5° | 121.0° |
| N21 | C20 | H5 | 119.0° | 119.0° |
| N16 | C14 | N15 | 123.5° | 123.5° |
| N16 | C14 | O13 | 121.8° | 123.2° |
| C14 | N16 | H14 | 120.0° | 120.0° |
| C14 | N16 | H15 | 120.0° | 120.0° |
| C3 | C17 | C22 | 120.2° | 120.9° |
| C17 | C3 | C4 | 118.8° | 120.2° |
| C17 | C3 | C2 | 121.8° | 120.1° |
| C17 | C22 | N21 | 119.7° | 119.0° |
| C17 | C22 | H6 | 120.2° | 120.5° |
| C14 | N15 | C7 | 109.7° | 108.6° |
| N15 | C14 | O13 | 114.7° | 113.3° |
| N15 | C7 | C5 | 113.5° | 109.1° |
| N15 | C7 | C8 | 113.8° | 111.9° |
| N15 | C7 | C12 | 102.2° | 102.0° |
| N21 | C22 | H6 | 120.1° | 120.5° |
| C14 | O13 | C12 | 108.3° | 107.1° |
| C4 | C3 | C2 | 119.3° | 119.7° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | H1 | 119.5° | 120.1° |
| C3 | C2 | C1 | 119.7° | 119.9° |
| C3 | C2 | H8 | 120.1° | 120.0° |
| C4 | C5 | C7 | 119.5° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.1° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| C2 | C1 | C6 | 120.6° | 120.1° |
| C2 | C1 | H7 | 119.7° | 120.0° |
| C1 | C2 | H8 | 120.1° | 120.1° |
| C7 | C5 | C6 | 121.2° | 119.9° |
| C5 | C7 | C8 | 111.3° | 109.1° |
| C5 | C7 | C12 | 108.7° | 109.0° |
| C5 | C6 | C1 | 120.1° | 120.2° |
| C5 | C6 | H2 | 119.9° | 119.9° |
| C8 | C7 | C12 | 106.6° | 115.4° |
| C7 | C8 | C9 | 106.5° | 112.2° |
| C7 | C8 | H3 | 110.2° | 108.9° |
| C7 | C8 | H4 | 110.2° | 109.0° |
| C7 | C12 | O13 | 104.1° | 100.7° |
| C7 | C12 | C11 | 110.9° | 114.4° |
| C7 | C12 | H13 | 108.4° | 111.1° |
| C1 | C6 | H2 | 120.0° | 119.9° |
| C6 | C1 | H7 | 119.7° | 119.9° |
| O13 | C12 | C11 | 113.5° | 108.3° |
| O13 | C12 | H13 | 110.6° | 111.9° |
| C8 | C9 | O10 | 110.4° | 108.3° |
| C9 | C8 | H3 | 110.2° | 108.9° |
| C9 | C8 | H4 | 110.2° | 108.9° |
| C8 | C9 | H9 | 109.2° | 109.7° |
| C8 | C9 | H10 | 109.3° | 109.7° |
| C9 | O10 | C11 | 114.0° | 113.1° |
| O10 | C9 | H9 | 109.2° | 109.6° |
| O10 | C9 | H10 | 109.2° | 109.7° |
| C12 | C11 | O10 | 106.2° | 112.7° |
| C12 | C11 | H11 | 110.3° | 109.3° |
| C12 | C11 | H12 | 110.3° | 108.1° |
| C11 | C12 | H13 | 109.2° | 110.1° |
| O10 | C11 | H11 | 110.3° | 108.9° |
| O10 | C11 | H12 | 110.3° | 108.9° |
| H3 | C8 | H4 | 109.5° | 108.8° |
| H9 | C9 | H10 | 109.5° | 109.8° |
| H11 | C11 | H12 | 109.5° | 108.9° |
| H14 | N16 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C18 | N19 | C20 | N21 | 1.3° | 0.3° |
| N19 | C18 | C17 | C3 | 177.6° | 180.0° |
| N19 | C18 | C17 | C22 | 0.1° | 0.2° |
| C18 | N19 | C20 | H5 | 178.7° | 180.0° |
| C20 | N19 | C18 | C17 | 0.9° | 0.0° |
| N19 | C20 | N21 | H5 | 180.0° | 179.6° |
| N19 | C20 | N21 | C22 | 0.8° | 0.3° |
| C20 | N19 | C18 | H16 | 179.2° | 180.0° |
| C18 | C17 | C3 | C22 | 177.7° | 179.7° |
| C18 | C17 | C22 | N21 | 0.3° | 0.2° |
| C18 | C17 | C3 | C4 | 42.0° | 0.3° |
| C18 | C17 | C3 | C2 | 141.1° | 179.2° |
| C18 | C17 | C22 | H6 | 179.7° | 179.7° |
| C20 | N21 | C22 | C17 | 0.0° | 0.1° |
| C20 | N21 | C22 | H6 | 180.0° | 180.0° |
| N16 | C14 | N15 | O13 | 179.8° | 179.8° |
| N16 | C14 | N15 | C7 | 177.3° | 179.8° |
| N16 | C14 | O13 | C12 | 171.3° | 161.2° |
| C14 | N16 | H14 | H15 | 180.0° | 180.0° |
| C3 | C17 | C22 | N21 | 178.1° | 180.0° |
| C17 | C3 | C4 | C2 | 177.0° | 179.5° |
| C17 | C3 | C4 | C5 | 177.4° | 180.0° |
| C17 | C3 | C2 | C1 | 177.8° | 180.0° |
| C17 | C3 | C4 | H1 | 2.6° | 0.3° |
| C3 | C17 | C22 | H6 | 1.9° | 0.1° |
| C17 | C3 | C2 | H8 | 2.2° | 0.2° |
| C3 | C17 | C18 | H16 | 2.3° | 0.0° |
| C17 | C22 | N21 | H6 | 180.0° | 179.9° |
| C22 | C17 | C3 | C4 | 135.7° | 180.0° |
| C22 | C17 | C3 | C2 | 41.2° | 0.5° |
| C22 | C17 | C18 | H16 | 179.9° | 179.7° |
| C14 | N15 | C7 | C5 | 113.2° | 98.3° |
| C14 | N15 | C7 | C8 | 118.1° | 140.9° |
| C14 | N15 | C7 | C12 | 3.6° | 16.9° |
| N15 | C14 | O13 | C12 | 8.9° | 19.0° |
| N15 | C14 | N16 | H14 | 0.0° | 179.8° |
| N15 | C14 | N16 | H15 | 180.0° | 0.2° |
| C7 | N15 | C14 | O13 | 2.9° | 0.4° |
| N15 | C7 | C5 | C4 | 44.1° | 166.6° |
| N15 | C7 | C5 | C8 | 129.9° | 122.5° |
| N15 | C7 | C5 | C12 | 112.9° | 110.6° |
| N15 | C7 | C5 | C6 | 136.5° | 13.4° |
| N15 | C7 | C8 | C12 | 111.9° | 116.1° |
| N15 | C7 | C12 | O13 | 8.3° | 26.0° |
| N15 | C7 | C8 | C9 | 50.8° | 76.8° |
| N15 | C7 | C12 | C11 | 114.0° | 89.9° |
| N15 | C7 | C8 | H3 | 170.3° | 162.5° |
| N15 | C7 | C8 | H4 | 68.8° | 43.9° |
| N15 | C7 | C12 | H13 | 126.0° | 144.6° |
| C22 | N21 | C20 | H5 | 179.2° | 180.0° |
| C14 | O13 | C12 | C7 | 10.3° | 27.5° |
| C14 | O13 | C12 | C11 | 110.4° | 92.9° |
| C14 | O13 | C12 | H13 | 126.5° | 145.6° |
| O13 | C14 | N16 | H14 | 179.7° | 0.0° |
| O13 | C14 | N16 | H15 | 0.2° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.9° | 0.5° |
| C3 | C4 | C5 | C7 | 179.2° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | H8 | 179.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C2 | C1 | H8 | 180.0° | 179.8° |
| C3 | C2 | C1 | C6 | 0.9° | 0.2° |
| C2 | C3 | C4 | H1 | 179.6° | 179.8° |
| C3 | C2 | C1 | H7 | 179.2° | 179.7° |
| C4 | C5 | C7 | C6 | 179.4° | 180.0° |
| C4 | C5 | C7 | C8 | 174.1° | 70.9° |
| C4 | C5 | C7 | C12 | 68.8° | 56.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H7 | 180.0° | 179.9° |
| C2 | C1 | C6 | H2 | 179.8° | 180.0° |
| C5 | C7 | C8 | C12 | 118.4° | 123.1° |
| C7 | C5 | C6 | C1 | 179.0° | 179.9° |
| C5 | C7 | C12 | O13 | 111.9° | 89.2° |
| C5 | C7 | C8 | C9 | 179.4° | 162.4° |
| C5 | C7 | C12 | C11 | 125.7° | 154.8° |
| C7 | C5 | C4 | H1 | 0.8° | 0.1° |
| C7 | C5 | C6 | H2 | 1.0° | 0.0° |
| C5 | C7 | C8 | H3 | 59.9° | 41.7° |
| C5 | C7 | C8 | H4 | 61.0° | 76.9° |
| C5 | C7 | C12 | H13 | 5.8° | 29.4° |
| C6 | C5 | C7 | C8 | 6.5° | 109.1° |
| C6 | C5 | C7 | C12 | 110.6° | 124.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.9° |
| C5 | C6 | C1 | H7 | 179.8° | 180.0° |
| C8 | C7 | C12 | O13 | 128.0° | 147.6° |
| C7 | C8 | C9 | H3 | 119.5° | 120.7° |
| C7 | C8 | C9 | H4 | 119.5° | 120.7° |
| C7 | C8 | C9 | O10 | 57.8° | 54.9° |
| C8 | C7 | C12 | C11 | 5.7° | 31.7° |
| C7 | C8 | H3 | H4 | 121.4° | 118.7° |
| C7 | C8 | C9 | H9 | 178.0° | 174.5° |
| C7 | C8 | C9 | H10 | 62.3° | 64.8° |
| C8 | C7 | C12 | H13 | 114.3° | 93.8° |
| C7 | C12 | O13 | C11 | 120.7° | 120.4° |
| C7 | C12 | O13 | H13 | 116.2° | 118.0° |
| C12 | C7 | C8 | C9 | 61.1° | 39.3° |
| C7 | C12 | C11 | H13 | 119.4° | 126.0° |
| C7 | C12 | C11 | O10 | 56.1° | 40.0° |
| C12 | C7 | C8 | H3 | 58.4° | 81.4° |
| C12 | C7 | C8 | H4 | 179.4° | 160.0° |
| C7 | C12 | C11 | H11 | 175.6° | 161.3° |
| C7 | C12 | C11 | H12 | 63.4° | 80.4° |
| C6 | C1 | C2 | H8 | 179.1° | 180.0° |
| O13 | C12 | C11 | H13 | 123.8° | 122.7° |
| O13 | C12 | C11 | O10 | 60.7° | 151.4° |
| O13 | C12 | C11 | H11 | 58.8° | 87.3° |
| O13 | C12 | C11 | H12 | 179.8° | 31.0° |
| C8 | C9 | O10 | H9 | 120.1° | 119.7° |
| C8 | C9 | O10 | H10 | 120.2° | 119.7° |
| C8 | C9 | O10 | C11 | 6.7° | 66.5° |
| C9 | C8 | H3 | H4 | 121.4° | 118.6° |
| C8 | C9 | H9 | H10 | 119.6° | 120.7° |
| C9 | O10 | C11 | C12 | 64.3° | 59.4° |
| O10 | C9 | C8 | H3 | 61.7° | 65.8° |
| O10 | C9 | C8 | H4 | 177.3° | 175.7° |
| O10 | C9 | H9 | H10 | 119.5° | 120.6° |
| C9 | O10 | C11 | H11 | 176.2° | 179.1° |
| C9 | O10 | C11 | H12 | 55.2° | 60.5° |
| C12 | C11 | O10 | H11 | 119.5° | 121.5° |
| C12 | C11 | O10 | H12 | 119.5° | 119.9° |
| C12 | C11 | H11 | H12 | 121.5° | 117.8° |
| C11 | O10 | C9 | H9 | 113.4° | 173.9° |
| C11 | O10 | C9 | H10 | 126.9° | 53.3° |
| O10 | C11 | H11 | H12 | 121.5° | 118.6° |
| O10 | C11 | C12 | H13 | 175.5° | 85.9° |
| H2 | C6 | C1 | H7 | 0.2° | 0.0° |
| H3 | C8 | C9 | H9 | 58.4° | 53.8° |
| H3 | C8 | C9 | H10 | 178.1° | 174.5° |
| H4 | C8 | C9 | H9 | 62.5° | 64.7° |
| H4 | C8 | C9 | H10 | 57.2° | 55.9° |
| H7 | C1 | C2 | H8 | 0.9° | 0.1° |
| H11 | C11 | C12 | H13 | 65.0° | 35.3° |
| H12 | C11 | C12 | H13 | 56.0° | 153.7° |
