84X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C42 | sing | 1.51Å | 1.56Å | |
| C39 | N37 | sing | 1.47Å | 1.52Å | |
| C42 | C51 | doub | 1.38Å | 1.45Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| N37 | C31 | sing | 1.40Å | 1.51Å | |
| C51 | C49 | sing | 1.38Å | 1.38Å | Aromatic |
| C43 | C45 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | C47 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C31 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C32 | C34 | sing | 1.39Å | 1.38Å | Aromatic |
| C29 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | O35 | sing | 1.36Å | 1.41Å | |
| C34 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C19 | sing | 1.48Å | 1.43Å | |
| N18 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.41Å | Aromatic |
| C19 | N20 | sing | 1.33Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.46Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.35Å | Aromatic |
| C21 | C23 | doub | 1.34Å | 1.39Å | Aromatic |
| N20 | C15 | doub | 1.33Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | O25 | sing | 1.35Å | 1.42Å | Aromatic |
| C23 | O25 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | N08 | sing | 1.39Å | 1.53Å | |
| N08 | C05 | sing | 1.47Å | 1.44Å | |
| N08 | C09 | sing | 1.47Å | 1.47Å | |
| C05 | C02 | sing | 1.53Å | 1.55Å | |
| C09 | C12 | sing | 1.53Å | 1.54Å | |
| C02 | O01 | sing | 1.43Å | 1.37Å | |
| C12 | O01 | sing | 1.43Å | 1.38Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C32 | H13 | sing | 1.08Å | 1.08Å | |
| O35 | H14 | sing | 0.97Å | 0.95Å | |
| N37 | H15 | sing | 0.97Å | 1.00Å | |
| C39 | H16 | sing | 1.09Å | 1.10Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| C43 | H18 | sing | 1.08Å | 1.08Å | |
| C45 | H19 | sing | 1.08Å | 1.08Å | |
| C47 | H20 | sing | 1.08Å | 1.08Å | |
| C49 | H21 | sing | 1.08Å | 1.08Å | |
| C51 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C42 | C39 | N37 | 113.4° | 109.4° |
| C39 | C42 | C51 | 118.9° | 120.0° |
| C39 | C42 | C43 | 121.1° | 120.0° |
| C42 | C39 | H16 | 108.5° | 109.5° |
| C42 | C39 | H17 | 108.5° | 109.4° |
| C39 | N37 | C31 | 126.1° | 120.0° |
| C39 | N37 | H15 | 105.1° | 120.1° |
| N37 | C39 | H16 | 108.5° | 109.5° |
| N37 | C39 | H17 | 108.5° | 109.5° |
| C51 | C42 | C43 | 120.0° | 120.0° |
| C42 | C51 | C49 | 119.9° | 120.0° |
| C42 | C51 | H22 | 120.0° | 120.0° |
| C42 | C43 | C45 | 119.9° | 120.0° |
| C42 | C43 | H18 | 120.1° | 120.0° |
| N37 | C31 | C32 | 116.8° | 120.0° |
| N37 | C31 | C29 | 124.1° | 120.0° |
| C31 | N37 | H15 | 105.2° | 120.0° |
| C51 | C49 | C47 | 119.9° | 120.0° |
| C51 | C49 | H21 | 120.0° | 120.0° |
| C49 | C51 | H22 | 120.1° | 120.1° |
| C43 | C45 | C47 | 120.0° | 120.0° |
| C45 | C43 | H18 | 120.1° | 120.1° |
| C43 | C45 | H19 | 120.0° | 120.0° |
| C49 | C47 | C45 | 120.3° | 119.9° |
| C49 | C47 | H20 | 119.9° | 120.1° |
| C47 | C49 | H21 | 120.1° | 119.9° |
| C47 | C45 | H19 | 120.0° | 120.0° |
| C45 | C47 | H20 | 119.8° | 120.0° |
| C32 | C31 | C29 | 119.1° | 120.0° |
| C31 | C32 | C34 | 120.5° | 120.2° |
| C31 | C32 | H13 | 119.7° | 119.9° |
| C31 | C29 | C26 | 120.9° | 119.9° |
| C31 | C29 | H12 | 119.6° | 120.1° |
| C32 | C34 | O35 | 119.6° | 120.0° |
| C32 | C34 | C27 | 120.4° | 120.1° |
| C34 | C32 | H13 | 119.7° | 119.9° |
| C29 | C26 | C27 | 118.7° | 119.9° |
| C29 | C26 | C19 | 120.5° | 120.1° |
| C26 | C29 | H12 | 119.5° | 120.0° |
| O35 | C34 | C27 | 120.0° | 120.0° |
| C34 | O35 | H14 | 109.5° | 114.0° |
| C34 | C27 | C26 | 120.4° | 120.0° |
| C34 | C27 | H11 | 119.8° | 120.0° |
| C27 | C26 | C19 | 120.7° | 120.0° |
| C26 | C27 | H11 | 119.8° | 120.0° |
| C26 | C19 | N18 | 122.5° | 119.0° |
| C26 | C19 | N20 | 119.4° | 119.0° |
| C19 | N18 | C17 | 120.6° | 120.3° |
| N18 | C19 | N20 | 118.1° | 122.0° |
| N18 | C17 | C21 | 131.7° | 135.1° |
| N18 | C17 | C16 | 120.5° | 119.5° |
| C19 | N20 | C15 | 122.6° | 121.3° |
| C21 | C17 | C16 | 107.8° | 105.4° |
| C17 | C21 | C23 | 108.1° | 106.2° |
| C17 | C21 | H9 | 125.9° | 126.9° |
| C17 | C16 | C15 | 119.5° | 118.1° |
| C17 | C16 | O25 | 107.6° | 107.4° |
| C21 | C23 | O25 | 108.0° | 110.1° |
| C23 | C21 | H9 | 125.9° | 126.9° |
| C21 | C23 | H10 | 126.0° | 125.0° |
| N20 | C15 | C16 | 118.7° | 118.7° |
| N20 | C15 | N08 | 117.7° | 120.6° |
| C15 | C16 | O25 | 133.0° | 134.4° |
| C16 | C15 | N08 | 123.5° | 120.6° |
| C16 | O25 | C23 | 108.5° | 110.8° |
| O25 | C23 | H10 | 126.0° | 125.0° |
| C15 | N08 | C05 | 121.5° | 111.0° |
| C15 | N08 | C09 | 125.3° | 111.0° |
| C05 | N08 | C09 | 108.4° | 110.8° |
| N08 | C05 | C02 | 112.1° | 109.3° |
| N08 | C05 | H5 | 108.8° | 109.5° |
| N08 | C05 | H6 | 108.8° | 109.5° |
| N08 | C09 | C12 | 112.1° | 109.3° |
| N08 | C09 | H7 | 108.8° | 109.5° |
| N08 | C09 | H8 | 108.8° | 109.5° |
| C05 | C02 | O01 | 112.0° | 109.3° |
| C05 | C02 | H3 | 108.9° | 109.5° |
| C05 | C02 | H4 | 108.8° | 109.5° |
| C02 | C05 | H5 | 108.8° | 109.5° |
| C02 | C05 | H6 | 108.8° | 109.5° |
| C09 | C12 | O01 | 113.4° | 109.3° |
| C09 | C12 | H1 | 108.5° | 109.5° |
| C09 | C12 | H2 | 108.5° | 109.5° |
| C12 | C09 | H7 | 108.8° | 109.5° |
| C12 | C09 | H8 | 108.8° | 109.6° |
| C02 | O01 | C12 | 113.9° | 113.7° |
| O01 | C02 | H3 | 108.8° | 109.5° |
| O01 | C02 | H4 | 108.9° | 109.5° |
| O01 | C12 | H1 | 108.5° | 109.6° |
| O01 | C12 | H2 | 108.4° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C02 | H4 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.5° |
| H16 | C39 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C42 | C39 | N37 | H16 | 120.6° | 120.0° |
| C42 | C39 | N37 | H17 | 120.6° | 119.9° |
| C39 | C42 | C51 | C43 | 179.5° | 179.7° |
| C42 | C39 | N37 | C31 | 29.7° | 180.0° |
| C39 | C42 | C51 | C49 | 179.6° | 179.8° |
| C39 | C42 | C43 | C45 | 179.5° | 180.0° |
| C42 | C39 | N37 | H15 | 92.5° | 0.0° |
| C42 | C39 | H16 | H17 | 118.2° | 120.0° |
| C39 | C42 | C43 | H18 | 0.5° | 0.0° |
| C39 | C42 | C51 | H22 | 0.4° | 0.0° |
| N37 | C39 | C42 | C51 | 133.7° | 90.0° |
| N37 | C39 | C42 | C43 | 45.7° | 89.7° |
| C39 | N37 | C31 | H15 | 122.2° | 180.0° |
| C39 | N37 | C31 | C32 | 161.3° | 0.0° |
| C39 | N37 | C31 | C29 | 19.1° | 179.7° |
| N37 | C39 | H16 | H17 | 118.2° | 120.1° |
| C42 | C51 | C49 | H22 | 180.0° | 179.8° |
| C51 | C42 | C43 | C45 | 0.0° | 0.3° |
| C42 | C51 | C49 | C47 | 0.1° | 0.5° |
| C51 | C42 | C39 | H16 | 105.7° | 30.0° |
| C51 | C42 | C39 | H17 | 13.1° | 150.0° |
| C51 | C42 | C43 | H18 | 180.0° | 179.7° |
| C42 | C51 | C49 | H21 | 179.9° | 179.7° |
| C43 | C42 | C51 | C49 | 0.1° | 0.5° |
| C42 | C43 | C45 | H18 | 180.0° | 180.0° |
| C42 | C43 | C45 | C47 | 0.1° | 0.0° |
| C43 | C42 | C39 | H16 | 74.9° | 150.3° |
| C43 | C42 | C39 | H17 | 166.3° | 30.3° |
| C42 | C43 | C45 | H19 | 179.9° | 179.9° |
| C43 | C42 | C51 | H22 | 179.9° | 179.7° |
| N37 | C31 | C32 | C29 | 179.6° | 179.7° |
| N37 | C31 | C32 | C34 | 179.8° | 180.0° |
| N37 | C31 | C29 | C26 | 179.7° | 179.7° |
| N37 | C31 | C29 | H12 | 0.3° | 0.3° |
| N37 | C31 | C32 | H13 | 0.2° | 0.3° |
| C31 | N37 | C39 | H16 | 150.3° | 60.0° |
| C31 | N37 | C39 | H17 | 90.9° | 60.0° |
| C51 | C49 | C47 | H21 | 180.0° | 179.8° |
| C51 | C49 | C47 | C45 | 0.0° | 0.2° |
| C51 | C49 | C47 | H20 | 180.0° | 179.8° |
| C43 | C45 | C47 | C49 | 0.1° | 0.0° |
| C43 | C45 | C47 | H19 | 180.0° | 180.0° |
| C43 | C45 | C47 | H20 | 179.9° | 180.0° |
| C49 | C47 | C45 | H20 | 180.0° | 180.0° |
| C49 | C47 | C45 | H19 | 179.9° | 180.0° |
| C47 | C49 | C51 | H22 | 179.9° | 179.8° |
| C47 | C45 | C43 | H18 | 179.9° | 180.0° |
| C45 | C47 | C49 | H21 | 180.0° | 180.0° |
| C31 | C32 | C34 | H13 | 180.0° | 179.7° |
| C32 | C31 | C29 | C26 | 0.2° | 0.0° |
| C31 | C32 | C34 | O35 | 179.9° | 180.0° |
| C31 | C32 | C34 | C27 | 0.0° | 0.6° |
| C32 | C31 | C29 | H12 | 179.8° | 180.0° |
| C32 | C31 | N37 | H15 | 39.1° | 180.0° |
| C29 | C31 | C32 | C34 | 0.2° | 0.3° |
| C31 | C29 | C26 | H12 | 180.0° | 180.0° |
| C31 | C29 | C26 | C27 | 0.1° | 0.0° |
| C31 | C29 | C26 | C19 | 178.8° | 179.7° |
| C29 | C31 | C32 | H13 | 179.8° | 180.0° |
| C29 | C31 | N37 | H15 | 141.3° | 0.3° |
| C32 | C34 | O35 | C27 | 180.0° | 179.4° |
| C32 | C34 | C27 | C26 | 0.3° | 0.5° |
| C32 | C34 | C27 | H11 | 179.7° | 179.4° |
| C32 | C34 | O35 | H14 | 180.0° | 90.1° |
| C29 | C26 | C27 | C34 | 0.3° | 0.2° |
| C29 | C26 | C27 | C19 | 178.7° | 179.7° |
| C29 | C26 | C19 | N18 | 9.0° | 0.3° |
| C29 | C26 | C19 | N20 | 169.1° | 179.5° |
| C29 | C26 | C27 | H11 | 179.7° | 179.7° |
| O35 | C34 | C27 | C26 | 179.7° | 179.9° |
| O35 | C34 | C27 | H11 | 0.3° | 0.0° |
| O35 | C34 | C32 | H13 | 0.1° | 0.4° |
| C34 | C27 | C26 | H11 | 180.0° | 180.0° |
| C34 | C27 | C26 | C19 | 179.0° | 180.0° |
| C27 | C34 | C32 | H13 | 180.0° | 179.8° |
| C27 | C34 | O35 | H14 | 0.0° | 90.5° |
| C27 | C26 | C19 | N18 | 172.4° | 180.0° |
| C27 | C26 | C19 | N20 | 9.6° | 0.3° |
| C27 | C26 | C29 | H12 | 179.9° | 180.0° |
| C26 | C19 | N18 | N20 | 178.1° | 179.7° |
| C26 | C19 | N18 | C17 | 179.1° | 180.0° |
| C26 | C19 | N20 | C15 | 179.1° | 179.7° |
| C19 | C26 | C27 | H11 | 1.0° | 0.0° |
| C19 | C26 | C29 | H12 | 1.2° | 0.3° |
| C19 | N18 | C17 | C21 | 179.6° | 180.0° |
| C19 | N18 | C17 | C16 | 0.4° | 0.0° |
| N18 | C19 | N20 | C15 | 1.0° | 0.6° |
| C17 | N18 | C19 | N20 | 1.0° | 0.3° |
| N18 | C17 | C21 | C16 | 180.0° | 180.0° |
| N18 | C17 | C21 | C23 | 180.0° | 180.0° |
| N18 | C17 | C16 | C15 | 0.1° | 0.0° |
| N18 | C17 | C16 | O25 | 180.0° | 180.0° |
| N18 | C17 | C21 | H9 | 0.0° | 0.1° |
| C19 | N20 | C15 | C16 | 0.4° | 0.5° |
| C19 | N20 | C15 | N08 | 179.1° | 179.7° |
| C17 | C21 | C23 | H9 | 180.0° | 179.9° |
| C21 | C17 | C16 | C15 | 179.8° | 180.0° |
| C21 | C17 | C16 | O25 | 0.0° | 0.0° |
| C17 | C21 | C23 | O25 | 0.1° | 0.0° |
| C17 | C21 | C23 | H10 | 179.9° | 179.9° |
| C16 | C17 | C21 | C23 | 0.0° | 0.0° |
| C17 | C16 | C15 | N20 | 0.2° | 0.3° |
| C17 | C16 | C15 | O25 | 179.8° | 180.0° |
| C17 | C16 | O25 | C23 | 0.1° | 0.0° |
| C17 | C16 | C15 | N08 | 179.6° | 180.0° |
| C16 | C17 | C21 | H9 | 180.0° | 179.9° |
| C21 | C23 | O25 | C16 | 0.1° | 0.0° |
| C21 | C23 | O25 | H10 | 180.0° | 179.9° |
| N20 | C15 | C16 | N08 | 179.5° | 179.7° |
| N20 | C15 | C16 | O25 | 179.9° | 179.7° |
| N20 | C15 | N08 | C05 | 12.2° | 0.3° |
| N20 | C15 | N08 | C09 | 164.9° | 123.4° |
| C15 | C16 | O25 | C23 | 179.9° | 180.0° |
| C16 | C15 | N08 | C05 | 168.3° | 180.0° |
| C16 | C15 | N08 | C09 | 15.7° | 56.3° |
| O25 | C16 | C15 | N08 | 0.6° | 0.0° |
| C16 | O25 | C23 | H10 | 179.9° | 179.9° |
| O25 | C23 | C21 | H9 | 179.9° | 179.9° |
| C15 | N08 | C05 | C09 | 156.7° | 123.8° |
| C15 | N08 | C05 | C02 | 148.8° | 177.6° |
| C15 | N08 | C09 | C12 | 151.9° | 177.6° |
| C15 | N08 | C05 | H5 | 90.8° | 57.6° |
| C15 | N08 | C05 | H6 | 28.4° | 62.5° |
| C15 | N08 | C09 | H7 | 31.5° | 62.5° |
| C15 | N08 | C09 | H8 | 87.7° | 57.6° |
| N08 | C05 | C02 | H5 | 120.4° | 119.9° |
| N08 | C05 | C02 | H6 | 120.4° | 119.9° |
| C05 | N08 | C09 | C12 | 52.5° | 58.5° |
| N08 | C05 | C02 | O01 | 55.7° | 56.8° |
| N08 | C05 | C02 | H3 | 176.1° | 63.1° |
| N08 | C05 | C02 | H4 | 64.7° | 176.8° |
| N08 | C05 | H5 | H6 | 118.8° | 120.1° |
| C05 | N08 | C09 | H7 | 172.9° | 61.3° |
| C05 | N08 | C09 | H8 | 67.9° | 178.6° |
| C09 | N08 | C05 | C02 | 54.5° | 58.6° |
| N08 | C09 | C12 | H7 | 120.4° | 119.9° |
| N08 | C09 | C12 | H8 | 120.4° | 120.0° |
| N08 | C09 | C12 | O01 | 51.6° | 56.8° |
| N08 | C09 | C12 | H1 | 69.0° | 176.8° |
| N08 | C09 | C12 | H2 | 172.1° | 63.1° |
| C09 | N08 | C05 | H5 | 65.9° | 178.5° |
| C09 | N08 | C05 | H6 | 174.9° | 61.3° |
| N08 | C09 | H7 | H8 | 118.8° | 120.1° |
| C05 | C02 | O01 | H3 | 120.4° | 120.0° |
| C05 | C02 | O01 | H4 | 120.4° | 120.0° |
| C05 | C02 | O01 | C12 | 53.1° | 58.6° |
| C05 | C02 | H3 | H4 | 118.8° | 120.2° |
| C02 | C05 | H5 | H6 | 118.8° | 120.1° |
| C09 | C12 | O01 | C02 | 51.8° | 58.6° |
| C09 | C12 | O01 | H1 | 120.6° | 120.0° |
| C09 | C12 | O01 | H2 | 120.6° | 119.9° |
| C09 | C12 | H1 | H2 | 118.2° | 120.1° |
| C12 | C09 | H7 | H8 | 118.8° | 120.2° |
| C02 | O01 | C12 | H1 | 68.8° | 178.6° |
| C02 | O01 | C12 | H2 | 172.4° | 61.3° |
| O01 | C02 | H3 | H4 | 118.9° | 120.0° |
| O01 | C02 | C05 | H5 | 64.7° | 176.8° |
| O01 | C02 | C05 | H6 | 176.1° | 63.1° |
| O01 | C12 | H1 | H2 | 118.2° | 120.1° |
| C12 | O01 | C02 | H3 | 173.5° | 61.3° |
| C12 | O01 | C02 | H4 | 67.3° | 178.6° |
| O01 | C12 | C09 | H7 | 171.9° | 63.1° |
| O01 | C12 | C09 | H8 | 68.8° | 176.8° |
| H1 | C12 | C09 | H7 | 51.3° | 56.9° |
| H1 | C12 | C09 | H8 | 170.6° | 63.2° |
| H2 | C12 | C09 | H7 | 67.5° | 177.0° |
| H2 | C12 | C09 | H8 | 51.7° | 56.9° |
| H3 | C02 | C05 | H5 | 55.7° | 56.9° |
| H3 | C02 | C05 | H6 | 63.5° | 177.0° |
| H4 | C02 | C05 | H5 | 174.9° | 63.3° |
| H4 | C02 | C05 | H6 | 55.7° | 56.9° |
| H9 | C21 | C23 | H10 | 0.1° | 0.2° |
| H15 | N37 | C39 | H16 | 28.1° | 120.0° |
| H15 | N37 | C39 | H17 | 146.9° | 119.9° |
| H18 | C43 | C45 | H19 | 0.1° | 0.1° |
| H19 | C45 | C47 | H20 | 0.1° | 0.0° |
| H20 | C47 | C49 | H21 | 0.0° | 0.0° |
| H21 | C49 | C51 | H22 | 0.1° | 0.1° |
