XRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N32 | C31 | trip | 1.14Å | 1.15Å | |
| C31 | C30 | sing | 1.43Å | 1.42Å | |
| C30 | C27 | doub | 1.35Å | 1.34Å | |
| C27 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| N33 | C24 | trip | 1.14Å | 1.15Å | |
| C09 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | N17 | sing | 1.39Å | 1.41Å | |
| C24 | C21 | sing | 1.43Å | 1.45Å | |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| N17 | C29 | sing | 1.46Å | 1.45Å | |
| N17 | C02 | sing | 1.39Å | 1.40Å | |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C23 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C25 | sing | 1.51Å | 1.52Å | |
| C02 | N03 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.41Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N08 | sing | 1.39Å | 1.40Å | |
| C25 | O26 | doub | 1.21Å | 1.22Å | |
| C25 | N07 | sing | 1.35Å | 1.34Å | |
| N08 | C04 | sing | 1.39Å | 1.40Å | |
| C04 | N05 | doub | 1.32Å | 1.34Å | Aromatic |
| C01 | N07 | sing | 1.40Å | 1.40Å | |
| C01 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C06 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| N07 | H20 | sing | 0.97Å | 1.00Å | |
| N08 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N32 | C31 | C30 | 178.5° | 180.0° |
| C31 | C30 | C27 | 122.4° | 120.0° |
| C31 | C30 | H19 | 118.8° | 120.0° |
| C30 | C27 | C11 | 125.2° | 120.0° |
| C30 | C27 | H15 | 117.4° | 120.0° |
| C27 | C30 | H19 | 118.8° | 120.0° |
| C27 | C11 | C12 | 123.7° | 120.1° |
| C27 | C11 | C10 | 117.7° | 120.1° |
| C11 | C27 | H15 | 117.4° | 120.0° |
| C12 | C11 | C10 | 118.7° | 119.8° |
| C11 | C12 | C13 | 120.5° | 119.9° |
| C11 | C12 | H9 | 119.8° | 120.1° |
| C11 | C10 | C09 | 122.3° | 119.9° |
| C11 | C10 | H1 | 118.8° | 120.0° |
| C12 | C13 | C16 | 116.6° | 119.9° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C13 | C12 | H9 | 119.8° | 120.0° |
| C10 | C09 | C14 | 119.4° | 120.1° |
| C10 | C09 | C15 | 115.9° | 119.9° |
| C09 | C10 | H1 | 118.8° | 120.0° |
| C16 | C13 | C14 | 122.2° | 120.0° |
| C13 | C16 | H10 | 109.5° | 109.5° |
| C13 | C16 | H11 | 109.4° | 109.5° |
| C13 | C16 | H12 | 109.5° | 109.5° |
| C13 | C14 | C09 | 117.9° | 120.2° |
| C13 | C14 | N17 | 120.0° | 119.9° |
| N33 | C24 | C21 | 179.4° | 180.0° |
| C14 | C09 | C15 | 124.7° | 120.0° |
| C09 | C14 | N17 | 122.0° | 119.9° |
| C09 | C15 | H2 | 109.5° | 109.5° |
| C09 | C15 | H3 | 109.4° | 109.5° |
| C09 | C15 | H4 | 109.5° | 109.5° |
| C14 | N17 | C29 | 115.8° | 120.6° |
| C14 | N17 | C02 | 122.9° | 120.6° |
| C24 | C21 | C22 | 118.7° | 120.1° |
| C24 | C21 | C20 | 121.0° | 120.1° |
| C21 | C22 | C23 | 119.3° | 119.9° |
| C22 | C21 | C20 | 120.3° | 119.8° |
| C21 | C22 | H6 | 120.3° | 120.0° |
| C22 | C23 | C18 | 121.2° | 120.1° |
| C23 | C22 | H6 | 120.4° | 120.1° |
| C22 | C23 | H14 | 119.4° | 119.9° |
| C29 | N17 | C02 | 117.9° | 118.8° |
| N17 | C29 | C28 | 115.3° | 110.0° |
| N17 | C29 | H16 | 108.0° | 109.4° |
| N17 | C29 | H17 | 108.0° | 109.4° |
| N17 | C02 | N03 | 113.3° | 121.4° |
| N17 | C02 | C01 | 126.7° | 119.5° |
| C21 | C20 | C19 | 120.0° | 119.9° |
| C21 | C20 | H5 | 120.0° | 120.0° |
| C29 | C28 | C25 | 118.0° | 110.3° |
| C29 | C28 | H7 | 107.3° | 109.3° |
| C29 | C28 | H8 | 107.3° | 109.2° |
| C28 | C29 | H16 | 108.0° | 109.3° |
| C28 | C29 | H17 | 108.0° | 109.3° |
| C23 | C18 | C19 | 118.9° | 120.1° |
| C23 | C18 | N08 | 124.2° | 119.9° |
| C18 | C23 | H14 | 119.4° | 119.9° |
| C28 | C25 | O26 | 119.6° | 119.9° |
| C28 | C25 | N07 | 118.9° | 120.3° |
| C25 | C28 | H7 | 107.3° | 109.3° |
| C25 | C28 | H8 | 107.3° | 109.3° |
| N03 | C02 | C01 | 120.0° | 119.1° |
| C02 | N03 | C04 | 120.7° | 120.3° |
| C02 | C01 | N07 | 127.5° | 119.5° |
| C02 | C01 | C06 | 115.1° | 118.8° |
| N03 | C04 | N08 | 119.5° | 119.1° |
| N03 | C04 | N05 | 123.5° | 122.0° |
| C20 | C19 | C18 | 120.2° | 120.1° |
| C19 | C20 | H5 | 120.0° | 120.1° |
| C20 | C19 | H13 | 119.9° | 119.9° |
| C19 | C18 | N08 | 116.9° | 119.9° |
| C18 | C19 | H13 | 119.9° | 120.0° |
| C18 | N08 | C04 | 134.1° | 120.0° |
| C18 | N08 | H21 | 112.9° | 120.0° |
| O26 | C25 | N07 | 121.5° | 119.8° |
| C25 | N07 | C01 | 137.3° | 120.2° |
| C25 | N07 | H20 | 111.3° | 119.9° |
| N08 | C04 | N05 | 117.0° | 118.9° |
| C04 | N08 | H21 | 112.9° | 119.9° |
| C04 | N05 | C06 | 116.2° | 121.0° |
| N07 | C01 | C06 | 117.4° | 121.7° |
| C01 | N07 | H20 | 111.3° | 119.9° |
| C01 | C06 | N05 | 124.5° | 118.7° |
| C01 | C06 | H18 | 117.7° | 120.6° |
| N05 | C06 | H18 | 117.7° | 120.6° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H7 | C28 | H8 | 109.5° | 109.3° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H16 | C29 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N32 | C31 | C30 | C27 | 92.5° | 69.2° |
| N32 | C31 | C30 | H19 | 87.6° | 110.9° |
| C31 | C30 | C27 | H19 | 180.0° | 180.0° |
| C31 | C30 | C27 | C11 | 178.7° | 180.0° |
| C31 | C30 | C27 | H15 | 1.3° | 0.0° |
| C30 | C27 | C11 | H15 | 180.0° | 180.0° |
| C30 | C27 | C11 | C12 | 169.6° | 180.0° |
| C30 | C27 | C11 | C10 | 11.4° | 0.0° |
| C27 | C11 | C12 | C10 | 179.0° | 180.0° |
| C27 | C11 | C12 | C13 | 179.4° | 180.0° |
| C27 | C11 | C10 | C09 | 179.1° | 180.0° |
| C27 | C11 | C10 | H1 | 0.8° | 0.3° |
| C27 | C11 | C12 | H9 | 0.6° | 0.0° |
| C11 | C27 | C30 | H19 | 1.3° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C13 | C16 | 179.9° | 179.7° |
| C11 | C12 | C13 | C14 | 0.3° | 0.2° |
| C12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C12 | C11 | C27 | H15 | 10.4° | 0.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C14 | 0.3° | 0.2° |
| C11 | C10 | C09 | C15 | 179.9° | 179.8° |
| C10 | C11 | C12 | H9 | 179.6° | 180.0° |
| C10 | C11 | C27 | H15 | 168.6° | 180.0° |
| C12 | C13 | C16 | C14 | 179.8° | 179.5° |
| C12 | C13 | C14 | C09 | 0.1° | 0.5° |
| C12 | C13 | C14 | N17 | 179.9° | 179.5° |
| C12 | C13 | C16 | H10 | 89.9° | 96.9° |
| C12 | C13 | C16 | H11 | 150.1° | 23.2° |
| C12 | C13 | C16 | H12 | 30.1° | 143.1° |
| C10 | C09 | C14 | C13 | 0.3° | 0.5° |
| C10 | C09 | C14 | C15 | 179.6° | 180.0° |
| C10 | C09 | C14 | N17 | 179.7° | 179.5° |
| C10 | C09 | C15 | H2 | 89.8° | 90.0° |
| C10 | C09 | C15 | H3 | 150.2° | 150.0° |
| C10 | C09 | C15 | H4 | 30.2° | 30.0° |
| C16 | C13 | C14 | C09 | 179.8° | 180.0° |
| C16 | C13 | C14 | N17 | 0.3° | 0.0° |
| C16 | C13 | C12 | H9 | 0.1° | 0.2° |
| C13 | C16 | H10 | H11 | 120.0° | 120.1° |
| C13 | C16 | H10 | H12 | 120.0° | 120.0° |
| C13 | C16 | H11 | H12 | 120.0° | 120.0° |
| C13 | C14 | C09 | N17 | 180.0° | 180.0° |
| C13 | C14 | C09 | C15 | 179.9° | 179.5° |
| C13 | C14 | N17 | C29 | 101.4° | 83.1° |
| C13 | C14 | N17 | C02 | 99.8° | 96.9° |
| C14 | C13 | C12 | H9 | 179.7° | 179.8° |
| C14 | C13 | C16 | H10 | 89.9° | 82.6° |
| C14 | C13 | C16 | H11 | 30.1° | 157.3° |
| C14 | C13 | C16 | H12 | 150.1° | 37.4° |
| N33 | C24 | C21 | C22 | 6.2° | 175.7° |
| N33 | C24 | C21 | C20 | 173.7° | 4.4° |
| C09 | C14 | N17 | C29 | 78.6° | 96.9° |
| C09 | C14 | N17 | C02 | 80.2° | 83.1° |
| C14 | C09 | C10 | H1 | 179.8° | 180.0° |
| C14 | C09 | C15 | H2 | 89.8° | 89.9° |
| C14 | C09 | C15 | H3 | 30.3° | 30.1° |
| C14 | C09 | C15 | H4 | 150.2° | 150.0° |
| C15 | C09 | C14 | N17 | 0.1° | 0.5° |
| C15 | C09 | C10 | H1 | 0.2° | 0.0° |
| C09 | C15 | H2 | H3 | 120.0° | 120.0° |
| C09 | C15 | H2 | H4 | 120.0° | 120.0° |
| C09 | C15 | H3 | H4 | 120.0° | 120.0° |
| C14 | N17 | C29 | C02 | 159.9° | 180.0° |
| C14 | N17 | C29 | C28 | 128.2° | 137.4° |
| C14 | N17 | C02 | N03 | 11.1° | 73.3° |
| C14 | N17 | C02 | C01 | 169.1° | 108.4° |
| C14 | N17 | C29 | H16 | 7.3° | 102.5° |
| C14 | N17 | C29 | H17 | 111.0° | 17.4° |
| C24 | C21 | C22 | C20 | 180.0° | 179.9° |
| C24 | C21 | C22 | C23 | 180.0° | 180.0° |
| C24 | C21 | C20 | C19 | 179.9° | 180.0° |
| C24 | C21 | C20 | H5 | 0.1° | 0.4° |
| C24 | C21 | C22 | H6 | 0.0° | 0.0° |
| C21 | C22 | C23 | H6 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.3° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H5 | 179.8° | 179.7° |
| C21 | C22 | C23 | H14 | 179.9° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C18 | H14 | 180.0° | 179.8° |
| C22 | C23 | C18 | C19 | 0.3° | 0.5° |
| C22 | C23 | C18 | N08 | 180.0° | 180.0° |
| N17 | C29 | C28 | H16 | 120.9° | 120.2° |
| N17 | C29 | C28 | H17 | 120.8° | 120.1° |
| N17 | C29 | C28 | C25 | 73.2° | 43.8° |
| C29 | N17 | C02 | N03 | 147.3° | 106.7° |
| C29 | N17 | C02 | C01 | 32.5° | 71.6° |
| N17 | C29 | C28 | H7 | 48.1° | 76.4° |
| N17 | C29 | C28 | H8 | 165.6° | 164.0° |
| N17 | C29 | H16 | H17 | 117.4° | 119.8° |
| C02 | N17 | C29 | C28 | 71.9° | 42.6° |
| N17 | C02 | N03 | C01 | 179.8° | 178.3° |
| N17 | C02 | N03 | C04 | 179.2° | 177.2° |
| N17 | C02 | C01 | N07 | 0.8° | 3.4° |
| N17 | C02 | C01 | C06 | 179.2° | 176.8° |
| C02 | N17 | C29 | H16 | 167.2° | 77.5° |
| C02 | N17 | C29 | H17 | 48.9° | 162.7° |
| C21 | C20 | C19 | H5 | 180.0° | 179.6° |
| C21 | C20 | C19 | C18 | 0.3° | 0.3° |
| C20 | C21 | C22 | H6 | 179.9° | 179.9° |
| C21 | C20 | C19 | H13 | 179.7° | 179.8° |
| C29 | C28 | C25 | H7 | 121.2° | 120.2° |
| C29 | C28 | C25 | H8 | 121.2° | 120.1° |
| C29 | C28 | C25 | O26 | 147.3° | 104.5° |
| C29 | C28 | C25 | N07 | 33.4° | 75.5° |
| C29 | C28 | H7 | H8 | 116.1° | 119.5° |
| C28 | C29 | H16 | H17 | 117.3° | 119.7° |
| C23 | C18 | C19 | C20 | 0.3° | 0.5° |
| C23 | C18 | C19 | N08 | 179.8° | 179.5° |
| C23 | C18 | N08 | C04 | 20.2° | 37.4° |
| C18 | C23 | C22 | H6 | 179.9° | 179.7° |
| C23 | C18 | C19 | H13 | 179.6° | 179.5° |
| C23 | C18 | N08 | H21 | 159.8° | 142.5° |
| C28 | C25 | O26 | N07 | 179.3° | 180.0° |
| C28 | C25 | N07 | C01 | 2.1° | 4.8° |
| C25 | C28 | H7 | H8 | 116.2° | 119.7° |
| C25 | C28 | C29 | H16 | 166.0° | 164.0° |
| C25 | C28 | C29 | H17 | 47.7° | 76.3° |
| C28 | C25 | N07 | H20 | 177.8° | 175.2° |
| C02 | N03 | C04 | N08 | 180.0° | 179.9° |
| C02 | N03 | C04 | N05 | 0.6° | 0.1° |
| N03 | C02 | C01 | N07 | 179.0° | 178.3° |
| N03 | C02 | C01 | C06 | 0.6° | 1.5° |
| C01 | C02 | N03 | C04 | 0.6° | 1.1° |
| C02 | C01 | N07 | C25 | 0.3° | 49.2° |
| C02 | C01 | N07 | C06 | 178.3° | 179.8° |
| C02 | C01 | C06 | N05 | 0.7° | 0.8° |
| C02 | C01 | C06 | H18 | 179.3° | 179.2° |
| C02 | C01 | N07 | H20 | 179.7° | 130.8° |
| N03 | C04 | N08 | C18 | 19.3° | 175.0° |
| N03 | C04 | N08 | N05 | 179.5° | 179.9° |
| N03 | C04 | N05 | C06 | 0.5° | 0.6° |
| N03 | C04 | N08 | H21 | 160.7° | 4.9° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C20 | C19 | C18 | N08 | 179.9° | 180.0° |
| C19 | C18 | N08 | C04 | 160.1° | 143.1° |
| C18 | C19 | C20 | H5 | 179.7° | 180.0° |
| C19 | C18 | C23 | H14 | 179.8° | 179.7° |
| C19 | C18 | N08 | H21 | 19.9° | 37.0° |
| C18 | N08 | C04 | H21 | 180.0° | 179.9° |
| C18 | N08 | C04 | N05 | 161.2° | 5.0° |
| N08 | C18 | C19 | H13 | 0.1° | 0.1° |
| N08 | C18 | C23 | H14 | 0.0° | 0.2° |
| O26 | C25 | N07 | C01 | 178.5° | 175.3° |
| O26 | C25 | C28 | H7 | 91.5° | 135.2° |
| O26 | C25 | C28 | H8 | 26.0° | 15.5° |
| O26 | C25 | N07 | H20 | 1.5° | 4.7° |
| C25 | N07 | C01 | H20 | 180.0° | 180.0° |
| C25 | N07 | C01 | C06 | 178.1° | 131.0° |
| N07 | C25 | C28 | H7 | 87.8° | 44.7° |
| N07 | C25 | C28 | H8 | 154.6° | 164.4° |
| N08 | C04 | N05 | C06 | 180.0° | 179.4° |
| C04 | N05 | C06 | C01 | 0.6° | 0.2° |
| C04 | N05 | C06 | H18 | 179.4° | 179.8° |
| N05 | C04 | N08 | H21 | 18.8° | 175.0° |
| N07 | C01 | C06 | N05 | 179.2° | 178.9° |
| N07 | C01 | C06 | H18 | 0.8° | 1.1° |
| C01 | C06 | N05 | H18 | 180.0° | 180.0° |
| C06 | C01 | N07 | H20 | 2.0° | 49.0° |
| H2 | C15 | H3 | H4 | 120.0° | 120.1° |
| H5 | C20 | C19 | H13 | 0.3° | 0.1° |
| H6 | C22 | C23 | H14 | 0.1° | 0.1° |
| H7 | C28 | C29 | H16 | 72.8° | 43.7° |
| H7 | C28 | C29 | H17 | 168.9° | 163.5° |
| H8 | C28 | C29 | H16 | 44.7° | 75.9° |
| H8 | C28 | C29 | H17 | 73.6° | 43.9° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H15 | C27 | C30 | H19 | 178.7° | 180.0° |
