X9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.45Å | |
| C02 | C07 | doub | 1.41Å | 1.43Å | Aromatic |
| C02 | N03 | sing | 1.33Å | 1.33Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.36Å | Aromatic |
| N08 | C09 | doub | 1.30Å | 1.34Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.36Å | Aromatic |
| N03 | C04 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N10 | sing | 1.36Å | 1.33Å | Aromatic |
| C06 | N10 | sing | 1.37Å | 1.36Å | Aromatic |
| C06 | N05 | doub | 1.33Å | 1.36Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.32Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.44Å | |
| C11 | C29 | sing | 1.54Å | 1.64Å | |
| C11 | O12 | sing | 1.45Å | 1.29Å | |
| C29 | O30 | sing | 1.43Å | 1.49Å | |
| C29 | C27 | sing | 1.55Å | 1.24Å | |
| O12 | C13 | sing | 1.44Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.41Å | |
| C14 | S15 | sing | 1.81Å | 1.82Å | |
| C17 | N18 | sing | 1.47Å | 1.45Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.47Å | 1.45Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C27 | sing | 1.54Å | 1.57Å | |
| C27 | O28 | sing | 1.43Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| S15 | C16 | sing | 1.81Å | 1.82Å | |
| C24 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | BR23 | sing | 1.89Å | 1.94Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| N01 | H19 | sing | 0.97Å | 1.00Å | |
| N01 | H20 | sing | 0.97Å | 1.00Å | |
| N18 | H21 | sing | 1.01Å | 1.00Å | |
| O28 | H23 | sing | 0.97Å | 0.95Å | |
| O30 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C07 | 120.3° | 120.8° |
| N01 | C02 | N03 | 119.8° | 120.8° |
| C02 | N01 | H19 | 109.5° | 120.0° |
| C02 | N01 | H20 | 109.5° | 120.0° |
| C07 | C02 | N03 | 119.9° | 118.4° |
| C02 | C07 | N08 | 135.8° | 134.7° |
| C02 | C07 | C06 | 117.7° | 118.2° |
| C02 | N03 | C04 | 120.8° | 121.2° |
| C07 | N08 | C09 | 108.7° | 109.5° |
| N08 | C07 | C06 | 106.5° | 107.1° |
| N08 | C09 | N10 | 108.4° | 110.0° |
| N08 | C09 | H8 | 125.8° | 125.0° |
| C07 | C06 | N10 | 108.2° | 106.0° |
| C07 | C06 | N05 | 118.9° | 119.1° |
| N03 | C04 | N05 | 120.9° | 122.4° |
| N03 | C04 | H7 | 119.5° | 118.8° |
| C09 | N10 | C06 | 108.2° | 107.4° |
| C09 | N10 | C11 | 126.9° | 126.3° |
| N10 | C09 | H8 | 125.8° | 125.0° |
| N10 | C06 | N05 | 132.9° | 134.9° |
| C06 | N10 | C11 | 124.9° | 126.3° |
| C06 | N05 | C04 | 121.7° | 120.7° |
| N05 | C04 | H7 | 119.5° | 118.8° |
| N10 | C11 | C29 | 112.3° | 110.4° |
| N10 | C11 | O12 | 109.0° | 110.4° |
| N10 | C11 | H9 | 109.7° | 110.4° |
| C29 | C11 | O12 | 106.6° | 104.8° |
| C11 | C29 | O30 | 110.2° | 110.5° |
| C11 | C29 | C27 | 104.6° | 104.1° |
| C29 | C11 | H9 | 107.2° | 110.4° |
| C11 | C29 | H18 | 107.9° | 110.5° |
| C11 | O12 | C13 | 106.5° | 105.3° |
| O12 | C11 | H9 | 112.1° | 110.3° |
| O30 | C29 | C27 | 110.2° | 110.5° |
| O30 | C29 | H18 | 109.8° | 110.4° |
| C29 | O30 | H24 | 109.5° | 113.9° |
| C29 | C27 | C13 | 104.2° | 104.1° |
| C29 | C27 | O28 | 110.4° | 110.5° |
| C29 | C27 | H17 | 114.2° | 110.6° |
| C27 | C29 | H18 | 114.0° | 110.7° |
| O12 | C13 | C14 | 110.0° | 110.4° |
| O12 | C13 | C27 | 104.9° | 104.8° |
| O12 | C13 | H1 | 110.3° | 110.3° |
| C13 | C14 | S15 | 109.2° | 109.5° |
| C14 | C13 | C27 | 110.3° | 110.4° |
| C14 | C13 | H1 | 111.8° | 110.4° |
| C13 | C14 | H10 | 109.5° | 109.4° |
| C13 | C14 | H11 | 109.6° | 109.5° |
| C14 | S15 | C16 | 109.4° | 103.0° |
| S15 | C14 | H10 | 109.6° | 109.5° |
| S15 | C14 | H11 | 109.5° | 109.5° |
| N18 | C17 | C16 | 110.2° | 109.5° |
| C17 | N18 | C19 | 108.3° | 111.0° |
| N18 | C17 | H2 | 109.2° | 109.4° |
| N18 | C17 | H3 | 109.3° | 109.5° |
| C17 | N18 | H21 | 109.8° | 110.9° |
| C17 | C16 | S15 | 109.3° | 109.5° |
| C16 | C17 | H2 | 109.3° | 109.5° |
| C16 | C17 | H3 | 109.3° | 109.5° |
| C17 | C16 | H12 | 109.5° | 109.5° |
| C17 | C16 | H13 | 109.5° | 109.5° |
| C25 | C26 | C20 | 119.8° | 120.0° |
| C26 | C25 | C24 | 120.1° | 120.0° |
| C25 | C26 | H6 | 120.1° | 120.0° |
| C26 | C25 | H16 | 120.0° | 119.9° |
| C26 | C20 | C19 | 119.6° | 120.0° |
| C26 | C20 | C21 | 120.2° | 120.0° |
| C20 | C26 | H6 | 120.1° | 120.0° |
| N18 | C19 | C20 | 111.1° | 109.4° |
| N18 | C19 | H14 | 109.1° | 109.5° |
| N18 | C19 | H15 | 109.1° | 109.5° |
| C19 | N18 | H21 | 109.8° | 111.0° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C20 | C19 | H14 | 109.1° | 109.4° |
| C20 | C19 | H15 | 109.1° | 109.5° |
| C25 | C24 | C22 | 120.2° | 120.0° |
| C25 | C24 | H5 | 119.9° | 120.0° |
| C24 | C25 | H16 | 120.0° | 120.0° |
| C13 | C27 | O28 | 109.4° | 110.5° |
| C27 | C13 | H1 | 109.4° | 110.4° |
| C13 | C27 | H17 | 108.9° | 110.5° |
| O28 | C27 | H17 | 109.6° | 110.5° |
| C27 | O28 | H23 | 109.5° | 114.0° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | H4 | 119.9° | 120.0° |
| S15 | C16 | H12 | 109.5° | 109.5° |
| S15 | C16 | H13 | 109.5° | 109.5° |
| C24 | C22 | C21 | 119.6° | 120.0° |
| C24 | C22 | BR23 | 120.1° | 120.0° |
| C22 | C24 | H5 | 119.9° | 120.0° |
| C21 | C22 | BR23 | 120.3° | 120.0° |
| C22 | C21 | H4 | 120.0° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H19 | N01 | H20 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C07 | N03 | 180.0° | 179.7° |
| N01 | C02 | C07 | N08 | 0.1° | 0.2° |
| N01 | C02 | C07 | C06 | 180.0° | 179.7° |
| N01 | C02 | N03 | C04 | 180.0° | 179.7° |
| C02 | N01 | H19 | H20 | 120.0° | 180.0° |
| C02 | C07 | N08 | C06 | 179.9° | 179.9° |
| C02 | C07 | N08 | C09 | 179.9° | 179.9° |
| C07 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | C07 | C06 | N10 | 179.8° | 180.0° |
| C02 | C07 | C06 | N05 | 0.0° | 0.0° |
| C07 | C02 | N01 | H19 | 180.0° | 0.1° |
| C07 | C02 | N01 | H20 | 60.0° | 180.0° |
| N03 | C02 | C07 | N08 | 179.9° | 179.9° |
| N03 | C02 | C07 | C06 | 0.0° | 0.0° |
| C02 | N03 | C04 | N05 | 0.0° | 0.0° |
| C02 | N03 | C04 | H7 | 180.0° | 180.0° |
| N03 | C02 | N01 | H19 | 0.0° | 179.7° |
| N03 | C02 | N01 | H20 | 120.0° | 0.3° |
| C07 | N08 | C09 | N10 | 0.2° | 0.0° |
| N08 | C07 | C06 | N10 | 0.1° | 0.1° |
| N08 | C07 | C06 | N05 | 179.9° | 180.0° |
| C07 | N08 | C09 | H8 | 179.8° | 180.0° |
| C09 | N08 | C07 | C06 | 0.1° | 0.0° |
| N08 | C09 | N10 | H8 | 180.0° | 180.0° |
| N08 | C09 | N10 | C06 | 0.3° | 0.1° |
| N08 | C09 | N10 | C11 | 179.5° | 180.0° |
| C07 | C06 | N10 | C09 | 0.3° | 0.1° |
| C07 | C06 | N10 | N05 | 179.7° | 180.0° |
| C07 | C06 | N05 | C04 | 0.1° | 0.0° |
| C07 | C06 | N10 | C11 | 179.5° | 180.0° |
| N03 | C04 | N05 | C06 | 0.1° | 0.0° |
| N03 | C04 | N05 | H7 | 180.0° | 180.0° |
| C09 | N10 | C06 | C11 | 179.2° | 179.9° |
| C09 | N10 | C06 | N05 | 180.0° | 180.0° |
| C09 | N10 | C11 | C29 | 41.4° | 94.9° |
| C09 | N10 | C11 | O12 | 76.5° | 20.5° |
| C09 | N10 | C11 | H9 | 160.5° | 142.8° |
| N10 | C06 | N05 | C04 | 179.7° | 180.0° |
| C06 | N10 | C11 | C29 | 139.5° | 85.0° |
| C06 | N10 | C11 | O12 | 102.6° | 159.6° |
| C06 | N10 | C09 | H8 | 179.7° | 180.0° |
| C06 | N10 | C11 | H9 | 20.5° | 37.4° |
| N05 | C06 | N10 | C11 | 0.8° | 0.1° |
| C06 | N05 | C04 | H7 | 179.9° | 180.0° |
| N10 | C11 | C29 | O12 | 119.3° | 118.9° |
| N10 | C11 | C29 | H9 | 120.5° | 122.4° |
| N10 | C11 | O12 | H9 | 121.6° | 122.3° |
| N10 | C11 | C29 | O30 | 86.3° | 98.5° |
| N10 | C11 | C29 | C27 | 155.3° | 142.8° |
| N10 | C11 | O12 | C13 | 137.7° | 159.4° |
| C11 | N10 | C09 | H8 | 0.5° | 0.0° |
| N10 | C11 | C29 | H18 | 33.5° | 24.0° |
| C29 | C11 | O12 | H9 | 117.0° | 118.8° |
| C11 | C29 | O30 | C27 | 114.9° | 114.7° |
| C11 | C29 | O30 | H18 | 118.7° | 122.6° |
| C11 | C29 | C27 | H18 | 117.6° | 118.7° |
| C29 | C11 | O12 | C13 | 16.3° | 40.5° |
| C11 | C29 | C27 | C13 | 34.8° | 0.0° |
| C11 | C29 | C27 | O28 | 82.5° | 118.7° |
| C11 | C29 | C27 | H17 | 153.5° | 118.7° |
| C11 | C29 | O30 | H24 | 180.0° | 179.9° |
| O12 | C11 | C29 | O30 | 154.3° | 142.6° |
| O12 | C11 | C29 | C27 | 36.0° | 24.0° |
| C11 | O12 | C13 | C14 | 115.8° | 159.4° |
| C11 | O12 | C13 | C27 | 2.8° | 40.5° |
| C11 | O12 | C13 | H1 | 120.5° | 78.3° |
| O12 | C11 | C29 | H18 | 85.8° | 94.9° |
| O30 | C29 | C27 | H18 | 124.0° | 122.6° |
| O30 | C29 | C27 | C13 | 153.2° | 118.6° |
| O30 | C29 | C27 | O28 | 35.9° | 0.0° |
| O30 | C29 | C11 | H9 | 34.1° | 23.9° |
| O30 | C29 | C27 | H17 | 88.1° | 122.6° |
| C29 | C27 | C13 | O12 | 26.8° | 24.0° |
| C29 | C27 | C13 | C14 | 91.6° | 142.9° |
| C29 | C27 | C13 | O28 | 118.0° | 118.6° |
| C29 | C27 | C13 | H17 | 122.3° | 118.8° |
| C29 | C27 | O28 | H17 | 126.6° | 122.7° |
| C29 | C27 | C13 | H1 | 145.1° | 94.8° |
| C27 | C29 | C11 | H9 | 84.2° | 94.8° |
| C29 | C27 | O28 | H23 | 180.0° | 65.4° |
| C27 | C29 | O30 | H24 | 65.1° | 65.4° |
| O12 | C13 | C14 | C27 | 115.2° | 115.4° |
| O12 | C13 | C14 | H1 | 122.8° | 122.3° |
| O12 | C13 | C14 | S15 | 166.9° | 69.6° |
| O12 | C13 | C27 | H1 | 118.3° | 118.8° |
| O12 | C13 | C27 | O28 | 91.2° | 142.6° |
| C13 | O12 | C11 | H9 | 100.7° | 78.3° |
| O12 | C13 | C14 | H10 | 73.1° | 170.5° |
| O12 | C13 | C14 | H11 | 47.0° | 50.4° |
| O12 | C13 | C27 | H17 | 149.1° | 94.8° |
| C13 | C14 | S15 | H10 | 120.0° | 119.9° |
| C13 | C14 | S15 | H11 | 120.0° | 120.1° |
| C14 | C13 | C27 | H1 | 123.3° | 122.3° |
| C14 | C13 | C27 | O28 | 150.4° | 98.5° |
| C13 | C14 | S15 | C16 | 113.9° | 180.0° |
| C13 | C14 | H10 | H11 | 120.1° | 120.0° |
| C14 | C13 | C27 | H17 | 30.7° | 24.1° |
| C14 | S15 | C16 | C17 | 87.6° | 180.0° |
| S15 | C14 | C13 | C27 | 77.9° | 175.0° |
| S15 | C14 | C13 | H1 | 44.1° | 52.7° |
| S15 | C14 | H10 | H11 | 120.1° | 120.0° |
| C14 | S15 | C16 | H12 | 152.4° | 60.0° |
| C14 | S15 | C16 | H13 | 32.4° | 60.0° |
| N18 | C17 | C16 | H2 | 120.1° | 120.0° |
| N18 | C17 | C16 | H3 | 120.1° | 120.1° |
| C17 | N18 | C19 | H21 | 119.8° | 123.9° |
| C17 | N18 | C19 | C20 | 179.3° | 180.0° |
| N18 | C17 | C16 | S15 | 123.0° | 180.0° |
| N18 | C17 | H2 | H3 | 119.6° | 120.0° |
| N18 | C17 | C16 | H12 | 3.0° | 60.0° |
| N18 | C17 | C16 | H13 | 117.0° | 60.0° |
| C17 | N18 | C19 | H14 | 60.4° | 60.0° |
| C17 | N18 | C19 | H15 | 59.1° | 60.0° |
| C16 | C17 | N18 | C19 | 106.9° | 180.0° |
| C17 | C16 | S15 | H12 | 120.0° | 120.0° |
| C17 | C16 | S15 | H13 | 120.0° | 120.0° |
| C16 | C17 | H2 | H3 | 119.7° | 120.0° |
| C17 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C17 | N18 | H21 | 133.3° | 56.1° |
| C25 | C26 | C20 | H6 | 180.0° | 180.0° |
| C25 | C26 | C20 | C19 | 179.9° | 179.7° |
| C26 | C25 | C24 | H16 | 180.0° | 179.9° |
| C25 | C26 | C20 | C21 | 0.1° | 0.0° |
| C26 | C25 | C24 | C22 | 0.1° | 0.1° |
| C26 | C25 | C24 | H5 | 179.9° | 180.0° |
| C26 | C20 | C19 | N18 | 132.8° | 90.3° |
| C26 | C20 | C19 | C21 | 179.8° | 179.7° |
| C20 | C26 | C25 | C24 | 0.0° | 0.0° |
| C26 | C20 | C21 | C22 | 0.1° | 0.0° |
| C26 | C20 | C21 | H4 | 179.9° | 180.0° |
| C26 | C20 | C19 | H14 | 107.0° | 29.7° |
| C26 | C20 | C19 | H15 | 12.5° | 149.7° |
| C20 | C26 | C25 | H16 | 180.0° | 180.0° |
| N18 | C19 | C20 | H14 | 120.2° | 120.0° |
| N18 | C19 | C20 | H15 | 120.3° | 120.0° |
| N18 | C19 | C20 | C21 | 47.4° | 90.0° |
| C19 | N18 | C17 | H2 | 133.0° | 60.0° |
| C19 | N18 | C17 | H3 | 13.3° | 60.0° |
| N18 | C19 | H14 | H15 | 119.2° | 120.0° |
| C19 | C20 | C21 | C22 | 179.9° | 179.7° |
| C19 | C20 | C21 | H4 | 0.1° | 0.3° |
| C19 | C20 | C26 | H6 | 0.1° | 0.3° |
| C20 | C19 | H14 | H15 | 119.3° | 120.0° |
| C20 | C19 | N18 | H21 | 59.5° | 56.1° |
| C25 | C24 | C22 | H5 | 180.0° | 179.9° |
| C25 | C24 | C22 | C21 | 0.1° | 0.1° |
| C25 | C24 | C22 | BR23 | 179.9° | 180.0° |
| C24 | C25 | C26 | H6 | 180.0° | 180.0° |
| C13 | C27 | O28 | H17 | 119.3° | 122.6° |
| C27 | C13 | C14 | H10 | 42.1° | 55.0° |
| C27 | C13 | C14 | H11 | 162.2° | 65.0° |
| C13 | C27 | C29 | H18 | 82.9° | 118.7° |
| C13 | C27 | O28 | H23 | 65.9° | 180.0° |
| O28 | C27 | C13 | H1 | 27.1° | 23.8° |
| O28 | C27 | C29 | H18 | 159.8° | 122.6° |
| C20 | C21 | C22 | C24 | 0.0° | 0.0° |
| C20 | C21 | C22 | H4 | 180.0° | 179.9° |
| C20 | C21 | C22 | BR23 | 180.0° | 180.0° |
| C21 | C20 | C26 | H6 | 179.9° | 180.0° |
| C21 | C20 | C19 | H14 | 72.8° | 150.0° |
| C21 | C20 | C19 | H15 | 167.7° | 30.0° |
| S15 | C16 | C17 | H2 | 116.9° | 60.0° |
| S15 | C16 | C17 | H3 | 2.9° | 60.0° |
| C16 | S15 | C14 | H10 | 126.2° | 60.0° |
| C16 | S15 | C14 | H11 | 6.1° | 60.0° |
| S15 | C16 | H12 | H13 | 120.1° | 120.0° |
| C24 | C22 | C21 | BR23 | 180.0° | 180.0° |
| C24 | C22 | C21 | H4 | 180.0° | 179.9° |
| C22 | C24 | C25 | H16 | 179.9° | 180.0° |
| C21 | C22 | C24 | H5 | 179.9° | 180.0° |
| BR23 | C22 | C21 | H4 | 0.0° | 0.0° |
| BR23 | C22 | C24 | H5 | 0.1° | 0.1° |
| H1 | C13 | C14 | H10 | 164.1° | 67.3° |
| H1 | C13 | C14 | H11 | 75.9° | 172.7° |
| H1 | C13 | C27 | H17 | 92.6° | 146.4° |
| H2 | C17 | C16 | H12 | 123.1° | 60.0° |
| H2 | C17 | C16 | H13 | 3.1° | 180.0° |
| H2 | C17 | N18 | H21 | 13.2° | 176.1° |
| H3 | C17 | C16 | H12 | 117.1° | 180.0° |
| H3 | C17 | C16 | H13 | 122.9° | 60.0° |
| H3 | C17 | N18 | H21 | 106.6° | 64.0° |
| H5 | C24 | C25 | H16 | 0.1° | 0.1° |
| H6 | C26 | C25 | H16 | 0.0° | 0.0° |
| H9 | C11 | C29 | H18 | 154.0° | 146.4° |
| H14 | C19 | N18 | H21 | 179.7° | 63.9° |
| H15 | C19 | N18 | H21 | 60.8° | 176.1° |
| H17 | C27 | C29 | H18 | 35.9° | 0.0° |
| H17 | C27 | O28 | H23 | 53.4° | 57.3° |
| H18 | C29 | O30 | H24 | 61.3° | 57.4° |
