2UL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| C1 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | O5 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C9 | sing | 1.53Å | 1.55Å | |
| B | O4 | sing | 1.42Å | 1.46Å | |
| B | O3 | sing | 1.42Å | 1.47Å | |
| C9 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C22 | sing | 1.48Å | 1.52Å | |
| C22 | O2 | doub | 1.22Å | 1.25Å | |
| C22 | O1 | sing | 1.35Å | 1.25Å | |
| C11 | B | sing | 1.57Å | 1.82Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 1.01Å | 1.00Å | |
| N2 | H8 | sing | 1.01Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C4 | C3 | H1 | 119.9° | 120.0° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C3 | C2 | C7 | 119.8° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | H3 | 120.1° | 120.0° |
| C5 | C6 | H4 | 120.0° | 120.0° |
| C6 | C7 | C2 | 120.0° | 120.0° |
| C7 | C6 | H4 | 119.9° | 120.0° |
| C6 | C7 | H5 | 120.0° | 120.0° |
| C7 | C2 | C1 | 119.8° | 120.0° |
| C2 | C7 | H5 | 120.0° | 120.0° |
| C2 | C1 | N2 | 110.0° | 109.5° |
| C2 | C1 | C8 | 108.1° | 109.5° |
| C2 | C1 | H6 | 109.7° | 109.4° |
| N2 | C1 | C8 | 108.6° | 109.5° |
| N2 | C1 | H6 | 110.6° | 109.4° |
| C1 | N2 | H7 | 109.5° | 110.9° |
| C1 | N2 | H8 | 109.5° | 111.0° |
| C1 | C8 | O5 | 121.1° | 120.0° |
| C1 | C8 | N1 | 115.0° | 120.0° |
| C8 | C1 | H6 | 109.7° | 109.5° |
| O5 | C8 | N1 | 123.9° | 120.0° |
| C8 | N1 | C11 | 121.1° | 120.0° |
| C8 | N1 | H10 | 119.4° | 120.0° |
| N1 | C11 | C9 | 111.1° | 109.5° |
| N1 | C11 | B | 108.6° | 109.5° |
| C11 | N1 | H10 | 119.4° | 120.0° |
| N1 | C11 | H11 | 109.2° | 109.5° |
| C11 | C9 | C16 | 116.3° | 109.5° |
| C9 | C11 | B | 114.1° | 109.5° |
| C9 | C11 | H11 | 108.2° | 109.5° |
| C11 | C9 | H14 | 107.7° | 109.5° |
| C11 | C9 | H15 | 107.8° | 109.5° |
| O4 | B | O3 | 118.5° | 120.0° |
| O4 | B | C11 | 106.8° | 120.0° |
| B | O4 | H12 | 109.5° | 114.0° |
| O3 | B | C11 | 111.1° | 120.0° |
| B | O3 | H13 | 109.5° | 114.0° |
| C9 | C16 | C17 | 119.9° | 119.9° |
| C9 | C16 | C21 | 121.1° | 119.9° |
| C16 | C9 | H14 | 107.7° | 109.5° |
| C16 | C9 | H15 | 107.7° | 109.5° |
| C17 | C16 | C21 | 119.0° | 120.2° |
| C16 | C17 | C18 | 120.9° | 119.9° |
| C16 | C17 | H16 | 119.6° | 120.1° |
| C16 | C21 | C20 | 120.1° | 120.3° |
| C16 | C21 | H17 | 120.0° | 119.8° |
| C17 | C18 | C19 | 119.9° | 119.7° |
| C17 | C18 | C22 | 119.0° | 120.2° |
| C18 | C17 | H16 | 119.5° | 120.0° |
| C21 | C20 | C19 | 120.3° | 120.2° |
| C20 | C21 | H17 | 120.0° | 119.9° |
| C21 | C20 | H18 | 119.8° | 119.9° |
| C20 | C19 | C18 | 119.8° | 119.8° |
| C19 | C20 | H18 | 119.9° | 119.9° |
| C20 | C19 | H19 | 120.1° | 120.1° |
| C19 | C18 | C22 | 121.1° | 120.2° |
| C18 | C19 | H19 | 120.1° | 120.1° |
| C18 | C22 | O2 | 118.8° | 120.0° |
| C18 | C22 | O1 | 116.6° | 120.0° |
| O2 | C22 | O1 | 124.5° | 120.0° |
| C22 | O1 | H20 | 109.5° | 117.0° |
| B | C11 | H11 | 105.4° | 109.4° |
| H7 | N2 | H8 | 109.5° | 111.0° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.1° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C7 | C6 | 1.0° | 0.2° |
| C3 | C2 | C7 | C1 | 179.0° | 179.9° |
| C3 | C2 | C1 | N2 | 124.8° | 139.9° |
| C3 | C2 | C1 | C8 | 116.7° | 100.0° |
| C2 | C3 | C4 | H2 | 179.4° | 180.0° |
| C3 | C2 | C7 | H5 | 179.1° | 180.0° |
| C3 | C2 | C1 | H6 | 2.9° | 20.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C4 | C3 | H1 | 179.5° | 179.7° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.6° | 0.2° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C6 | C7 | H5 | 179.4° | 180.0° |
| C6 | C7 | C2 | H5 | 180.0° | 179.8° |
| C6 | C7 | C2 | C1 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 179.8° | 180.0° |
| C7 | C2 | C1 | N2 | 56.2° | 40.2° |
| C7 | C2 | C1 | C8 | 62.3° | 79.9° |
| C7 | C2 | C3 | H1 | 179.1° | 179.6° |
| C2 | C7 | C6 | H4 | 179.4° | 179.9° |
| C7 | C2 | C1 | H6 | 178.1° | 160.1° |
| C2 | C1 | N2 | C8 | 118.2° | 120.0° |
| C2 | C1 | N2 | H6 | 121.3° | 120.0° |
| C2 | C1 | C8 | H6 | 119.6° | 120.0° |
| C2 | C1 | C8 | O5 | 108.6° | 100.1° |
| C2 | C1 | C8 | N1 | 71.9° | 80.0° |
| C1 | C2 | C3 | H1 | 0.1° | 0.3° |
| C1 | C2 | C7 | H5 | 0.0° | 0.1° |
| C2 | C1 | N2 | H7 | 180.0° | 60.1° |
| C2 | C1 | N2 | H8 | 60.0° | 176.0° |
| N2 | C1 | C8 | H6 | 121.0° | 120.0° |
| N2 | C1 | C8 | O5 | 10.8° | 20.0° |
| N2 | C1 | C8 | N1 | 168.7° | 159.9° |
| C1 | N2 | H7 | H8 | 120.0° | 123.9° |
| C1 | C8 | O5 | N1 | 179.5° | 179.9° |
| C1 | C8 | N1 | C11 | 178.6° | 180.0° |
| C8 | C1 | N2 | H7 | 61.8° | 60.0° |
| C8 | C1 | N2 | H8 | 178.2° | 63.9° |
| C1 | C8 | N1 | H10 | 1.4° | 0.0° |
| O5 | C8 | N1 | C11 | 1.9° | 0.1° |
| O5 | C8 | C1 | H6 | 131.8° | 140.0° |
| O5 | C8 | N1 | H10 | 178.1° | 180.0° |
| C8 | N1 | C11 | H10 | 180.0° | 180.0° |
| C8 | N1 | C11 | C9 | 91.5° | 135.0° |
| C8 | N1 | C11 | B | 142.2° | 105.0° |
| N1 | C8 | C1 | H6 | 47.7° | 40.0° |
| C8 | N1 | C11 | H11 | 27.8° | 14.9° |
| N1 | C11 | C9 | B | 123.1° | 120.0° |
| N1 | C11 | C9 | H11 | 120.0° | 120.0° |
| N1 | C11 | B | O4 | 85.5° | 0.0° |
| N1 | C11 | B | O3 | 45.1° | 180.0° |
| N1 | C11 | C9 | C16 | 53.3° | 180.0° |
| N1 | C11 | B | H11 | 116.9° | 120.0° |
| N1 | C11 | C9 | H14 | 174.3° | 60.0° |
| N1 | C11 | C9 | H15 | 67.7° | 60.0° |
| C9 | C11 | B | O4 | 150.0° | 120.0° |
| C9 | C11 | B | O3 | 79.4° | 60.0° |
| C11 | C9 | C16 | H14 | 121.0° | 120.0° |
| C11 | C9 | C16 | H15 | 121.0° | 120.0° |
| C11 | C9 | C16 | C17 | 93.7° | 90.0° |
| C11 | C9 | C16 | C21 | 88.0° | 90.3° |
| C9 | C11 | B | H11 | 118.6° | 120.0° |
| C9 | C11 | N1 | H10 | 88.5° | 45.0° |
| C11 | C9 | H14 | H15 | 116.9° | 120.0° |
| O4 | B | O3 | C11 | 124.2° | 180.0° |
| O4 | B | C11 | H11 | 31.4° | 120.0° |
| O4 | B | O3 | H13 | 180.0° | 0.0° |
| O3 | B | C11 | H11 | 162.0° | 60.0° |
| O3 | B | O4 | H12 | 180.0° | 0.0° |
| C9 | C16 | C17 | C21 | 178.4° | 179.7° |
| C9 | C16 | C17 | C18 | 179.5° | 180.0° |
| C9 | C16 | C21 | C20 | 179.1° | 180.0° |
| C16 | C9 | C11 | B | 69.8° | 60.0° |
| C16 | C9 | C11 | H11 | 173.3° | 60.0° |
| C16 | C9 | H14 | H15 | 116.9° | 120.0° |
| C9 | C16 | C17 | H16 | 0.5° | 0.0° |
| C9 | C16 | C21 | H17 | 0.9° | 0.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.8° | 0.2° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C16 | C17 | C18 | C22 | 179.6° | 180.0° |
| C17 | C16 | C9 | H14 | 27.3° | 30.0° |
| C17 | C16 | C9 | H15 | 145.3° | 150.0° |
| C17 | C16 | C21 | H17 | 179.2° | 179.8° |
| C21 | C16 | C17 | C18 | 1.1° | 0.3° |
| C16 | C21 | C20 | H17 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C16 | C9 | H14 | 151.1° | 149.7° |
| C21 | C16 | C9 | H15 | 33.1° | 29.7° |
| C21 | C16 | C17 | H16 | 178.9° | 179.8° |
| C16 | C21 | C20 | H18 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.2° |
| C17 | C18 | C19 | C22 | 178.6° | 180.0° |
| C17 | C18 | C22 | O2 | 166.5° | 0.0° |
| C17 | C18 | C22 | O1 | 15.9° | 180.0° |
| C17 | C18 | C19 | H19 | 179.4° | 180.0° |
| C21 | C20 | C19 | H18 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.2° |
| C21 | C20 | C19 | H19 | 179.8° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C20 | C19 | C18 | C22 | 179.1° | 179.8° |
| C19 | C20 | C21 | H17 | 179.6° | 180.0° |
| C19 | C18 | C22 | O2 | 14.9° | 180.0° |
| C19 | C18 | C22 | O1 | 162.7° | 0.0° |
| C19 | C18 | C17 | H16 | 179.0° | 180.0° |
| C18 | C19 | C20 | H18 | 179.8° | 179.8° |
| C18 | C22 | O2 | O1 | 177.4° | 180.0° |
| C22 | C18 | C17 | H16 | 0.4° | 0.0° |
| C22 | C18 | C19 | H19 | 0.9° | 0.0° |
| C18 | C22 | O1 | H20 | 177.5° | 179.9° |
| O2 | C22 | O1 | H20 | 0.0° | 0.0° |
| B | C11 | N1 | H10 | 37.7° | 75.0° |
| C11 | B | O4 | H12 | 53.7° | 180.0° |
| C11 | B | O3 | H13 | 55.8° | 180.0° |
| B | C11 | C9 | H14 | 51.2° | 180.0° |
| B | C11 | C9 | H15 | 169.2° | 60.0° |
| H1 | C3 | C4 | H2 | 0.6° | 0.4° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.0° |
| H4 | C6 | C7 | H5 | 0.6° | 0.1° |
| H6 | C1 | N2 | H7 | 58.7° | 180.0° |
| H6 | C1 | N2 | H8 | 61.3° | 56.1° |
| H10 | N1 | C11 | H11 | 152.1° | 165.0° |
| H11 | C11 | C9 | H14 | 65.7° | 60.0° |
| H11 | C11 | C9 | H15 | 52.3° | 180.0° |
| H17 | C21 | C20 | H18 | 0.3° | 0.0° |
| H18 | C20 | C19 | H19 | 0.2° | 0.0° |
