LU5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.34Å | 1.38Å | Aromatic |
| C16 | C10 | doub | 1.42Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.53Å | |
| N15 | N14 | doub | 1.28Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C09 | N08 | sing | 1.39Å | 1.48Å | |
| C10 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| N14 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.46Å | |
| O26 | C24 | doub | 1.21Å | 1.20Å | |
| C24 | N23 | sing | 1.35Å | 1.45Å | |
| C11 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C07 | O20 | doub | 1.22Å | 1.18Å | |
| C07 | C06 | sing | 1.48Å | 1.54Å | |
| C21 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| N23 | C22 | sing | 1.40Å | 1.47Å | |
| C22 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | N03 | sing | 1.40Å | 1.44Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C02 | C28 | sing | 1.47Å | 1.52Å | |
| C29 | C28 | doub | 1.37Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | O32 | sing | 1.35Å | 1.35Å | Aromatic |
| C30 | C31 | doub | 1.35Å | 1.40Å | Aromatic |
| O32 | C31 | sing | 1.34Å | 1.35Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å | |
| N08 | H19 | sing | 0.97Å | 1.00Å | |
| N23 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 120.9° | 121.2° |
| C18 | C17 | C16 | 120.2° | 119.9° |
| C18 | C17 | H4 | 119.9° | 120.0° |
| C17 | C18 | H9 | 119.5° | 119.4° |
| C18 | C19 | C09 | 118.8° | 120.7° |
| C19 | C18 | H9 | 119.6° | 119.4° |
| C18 | C19 | H10 | 120.6° | 119.7° |
| C17 | C16 | N15 | 117.7° | 121.8° |
| C17 | C16 | C10 | 120.2° | 119.3° |
| C16 | C17 | H4 | 119.9° | 120.0° |
| C19 | C09 | C10 | 121.2° | 119.2° |
| C19 | C09 | N08 | 120.0° | 120.4° |
| C09 | C19 | H10 | 120.6° | 119.7° |
| N15 | C16 | C10 | 122.1° | 119.0° |
| C16 | N15 | N14 | 119.1° | 121.4° |
| C16 | C10 | C09 | 118.8° | 119.7° |
| C16 | C10 | C11 | 117.5° | 118.2° |
| C25 | C24 | O26 | 119.5° | 120.0° |
| C25 | C24 | N23 | 121.4° | 120.0° |
| C24 | C25 | H11 | 109.5° | 109.4° |
| C24 | C25 | H12 | 109.5° | 109.5° |
| C24 | C25 | H13 | 109.5° | 109.5° |
| N15 | N14 | C12 | 121.3° | 123.2° |
| C10 | C09 | N08 | 118.8° | 120.4° |
| C09 | C10 | C11 | 123.7° | 122.1° |
| C09 | N08 | C07 | 120.0° | 120.0° |
| C09 | N08 | H19 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.0° | 117.5° |
| C10 | C11 | H7 | 120.5° | 121.2° |
| N14 | C12 | C11 | 121.0° | 120.8° |
| N14 | C12 | C13 | 117.5° | 119.6° |
| N08 | C07 | O20 | 123.5° | 120.0° |
| N08 | C07 | C06 | 116.6° | 120.0° |
| C07 | N08 | H19 | 120.0° | 120.0° |
| O26 | C24 | N23 | 119.0° | 120.0° |
| C24 | N23 | C22 | 126.9° | 120.0° |
| C24 | N23 | H21 | 116.6° | 119.9° |
| C11 | C12 | C13 | 121.6° | 119.7° |
| C12 | C11 | H7 | 120.5° | 121.2° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.4° | 109.4° |
| O20 | C07 | C06 | 119.9° | 120.0° |
| C07 | C06 | C21 | 119.1° | 120.1° |
| C07 | C06 | C05 | 118.9° | 120.1° |
| C06 | C21 | C22 | 119.0° | 119.9° |
| C21 | C06 | C05 | 121.9° | 119.8° |
| C06 | C21 | H5 | 120.5° | 120.1° |
| C21 | C22 | N23 | 125.4° | 120.0° |
| C21 | C22 | C27 | 119.9° | 120.1° |
| C22 | C21 | H5 | 120.5° | 120.0° |
| C06 | C05 | C04 | 117.8° | 119.9° |
| C06 | C05 | H6 | 121.1° | 120.1° |
| N23 | C22 | C27 | 114.7° | 119.9° |
| C22 | N23 | H21 | 116.6° | 120.1° |
| C22 | C27 | C04 | 120.7° | 120.1° |
| C22 | C27 | H14 | 119.7° | 120.0° |
| C05 | C04 | C27 | 120.7° | 120.1° |
| C05 | C04 | N03 | 121.1° | 119.9° |
| C04 | C05 | H6 | 121.1° | 120.0° |
| C27 | C04 | N03 | 118.2° | 119.9° |
| C04 | C27 | H14 | 119.6° | 119.9° |
| C04 | N03 | C02 | 121.5° | 120.0° |
| C04 | N03 | H18 | 119.3° | 120.0° |
| N03 | C02 | O01 | 122.9° | 120.0° |
| N03 | C02 | C28 | 115.2° | 120.0° |
| C02 | N03 | H18 | 119.2° | 120.0° |
| O01 | C02 | C28 | 121.9° | 120.0° |
| C02 | C28 | C29 | 123.3° | 126.0° |
| C02 | C28 | O32 | 128.0° | 126.0° |
| C28 | C29 | C30 | 106.5° | 106.7° |
| C29 | C28 | O32 | 108.7° | 108.0° |
| C28 | C29 | H15 | 126.8° | 126.7° |
| C29 | C30 | C31 | 107.4° | 107.1° |
| C30 | C29 | H15 | 126.7° | 126.7° |
| C29 | C30 | H16 | 126.3° | 126.4° |
| C28 | O32 | C31 | 109.6° | 109.4° |
| C30 | C31 | O32 | 107.8° | 108.8° |
| C31 | C30 | H16 | 126.3° | 126.5° |
| C30 | C31 | H17 | 126.1° | 125.6° |
| O32 | C31 | H17 | 126.1° | 125.6° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H11 | C25 | H12 | 109.4° | 109.4° |
| H11 | C25 | H13 | 109.5° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H9 | 180.0° | 179.6° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C17 | C18 | C19 | C09 | 1.1° | 0.3° |
| C18 | C17 | C16 | N15 | 179.9° | 180.0° |
| C18 | C17 | C16 | C10 | 1.1° | 0.0° |
| C17 | C18 | C19 | H10 | 178.9° | 180.0° |
| C19 | C18 | C17 | C16 | 1.0° | 0.3° |
| C18 | C19 | C09 | H10 | 180.0° | 179.7° |
| C18 | C19 | C09 | C10 | 1.1° | 0.0° |
| C18 | C19 | C09 | N08 | 179.8° | 180.0° |
| C19 | C18 | C17 | H4 | 178.9° | 179.7° |
| C17 | C16 | N15 | C10 | 178.8° | 180.0° |
| C17 | C16 | N15 | N14 | 179.9° | 179.4° |
| C17 | C16 | C10 | C09 | 1.1° | 0.3° |
| C17 | C16 | C10 | C11 | 179.6° | 180.0° |
| C16 | C17 | C18 | H9 | 179.0° | 180.0° |
| C19 | C09 | C10 | C16 | 1.1° | 0.3° |
| C19 | C09 | C10 | N08 | 179.1° | 180.0° |
| C19 | C09 | C10 | C11 | 179.6° | 180.0° |
| C19 | C09 | N08 | C07 | 54.3° | 34.5° |
| C09 | C19 | C18 | H9 | 178.9° | 180.0° |
| C19 | C09 | N08 | H19 | 125.7° | 145.6° |
| N15 | C16 | C10 | C09 | 179.9° | 179.7° |
| N15 | C16 | C10 | C11 | 1.6° | 0.0° |
| C16 | N15 | N14 | C12 | 0.2° | 1.0° |
| N15 | C16 | C17 | H4 | 0.1° | 0.0° |
| C10 | C16 | N15 | N14 | 1.3° | 0.6° |
| C16 | C10 | C09 | C11 | 178.5° | 179.7° |
| C16 | C10 | C09 | N08 | 179.8° | 179.7° |
| C16 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | C16 | C17 | H4 | 178.9° | 180.0° |
| C16 | C10 | C11 | H7 | 179.5° | 179.7° |
| C25 | C24 | O26 | N23 | 177.7° | 180.0° |
| C25 | C24 | N23 | C22 | 3.0° | 175.4° |
| C24 | C25 | H11 | H12 | 120.0° | 120.0° |
| C24 | C25 | H11 | H13 | 120.0° | 120.0° |
| C24 | C25 | H12 | H13 | 120.0° | 120.1° |
| C25 | C24 | N23 | H21 | 177.0° | 4.6° |
| N15 | N14 | C12 | C11 | 1.3° | 0.7° |
| N15 | N14 | C12 | C13 | 179.9° | 179.3° |
| C10 | C09 | N08 | C07 | 126.6° | 145.5° |
| C09 | C10 | C11 | C12 | 179.0° | 180.0° |
| C09 | C10 | C11 | H7 | 1.0° | 0.0° |
| C10 | C09 | C19 | H10 | 178.9° | 179.7° |
| C10 | C09 | N08 | H19 | 53.4° | 34.4° |
| N08 | C09 | C10 | C11 | 1.3° | 0.0° |
| C09 | N08 | C07 | H19 | 180.0° | 179.9° |
| C09 | N08 | C07 | O20 | 2.0° | 5.4° |
| C09 | N08 | C07 | C06 | 178.4° | 174.6° |
| N08 | C09 | C19 | H10 | 0.2° | 0.3° |
| C10 | C11 | C12 | N14 | 0.9° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| N14 | C12 | C11 | C13 | 178.8° | 180.0° |
| N14 | C12 | C13 | H1 | 0.0° | 90.0° |
| N14 | C12 | C13 | H2 | 120.0° | 30.0° |
| N14 | C12 | C13 | H3 | 120.0° | 150.0° |
| N14 | C12 | C11 | H7 | 179.1° | 180.0° |
| N08 | C07 | O20 | C06 | 179.5° | 180.0° |
| N08 | C07 | C06 | C21 | 13.7° | 180.0° |
| N08 | C07 | C06 | C05 | 164.0° | 0.1° |
| O26 | C24 | N23 | C22 | 179.3° | 4.6° |
| O26 | C24 | C25 | H11 | 0.0° | 120.0° |
| O26 | C24 | C25 | H12 | 120.0° | 0.1° |
| O26 | C24 | C25 | H13 | 120.0° | 120.0° |
| O26 | C24 | N23 | H21 | 0.7° | 175.4° |
| C24 | N23 | C22 | C21 | 36.2° | 35.1° |
| C24 | N23 | C22 | H21 | 180.0° | 180.0° |
| C24 | N23 | C22 | C27 | 144.6° | 144.9° |
| N23 | C24 | C25 | H11 | 177.7° | 60.0° |
| N23 | C24 | C25 | H12 | 62.3° | 179.9° |
| N23 | C24 | C25 | H13 | 57.7° | 60.0° |
| C11 | C12 | C13 | H1 | 178.9° | 90.0° |
| C11 | C12 | C13 | H2 | 61.1° | 149.9° |
| C11 | C12 | C13 | H3 | 58.9° | 30.0° |
| C12 | C13 | H1 | H2 | 120.0° | 120.1° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | C11 | H7 | 0.3° | 0.0° |
| O20 | C07 | C06 | C21 | 165.9° | 0.0° |
| O20 | C07 | C06 | C05 | 16.4° | 179.9° |
| O20 | C07 | N08 | H19 | 178.0° | 174.6° |
| C07 | C06 | C21 | C05 | 177.6° | 179.9° |
| C07 | C06 | C21 | C22 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 178.6° | 179.9° |
| C07 | C06 | C21 | H5 | 0.1° | 0.2° |
| C07 | C06 | C05 | H6 | 1.4° | 0.1° |
| C06 | C07 | N08 | H19 | 1.6° | 5.5° |
| C06 | C21 | C22 | H5 | 180.0° | 179.8° |
| C06 | C21 | C22 | N23 | 179.0° | 180.0° |
| C06 | C21 | C22 | C27 | 1.9° | 0.1° |
| C21 | C06 | C05 | C04 | 1.0° | 0.1° |
| C21 | C06 | C05 | H6 | 179.0° | 180.0° |
| C22 | C21 | C06 | C05 | 2.4° | 0.1° |
| C21 | C22 | N23 | C27 | 179.2° | 180.0° |
| C21 | C22 | C27 | C04 | 0.0° | 0.0° |
| C21 | C22 | C27 | H14 | 180.0° | 180.0° |
| C21 | C22 | N23 | H21 | 143.8° | 144.9° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | C27 | 1.0° | 0.0° |
| C06 | C05 | C04 | N03 | 178.1° | 180.0° |
| C05 | C06 | C21 | H5 | 177.6° | 179.7° |
| N23 | C22 | C27 | C04 | 179.2° | 179.9° |
| N23 | C22 | C21 | H5 | 1.0° | 0.2° |
| N23 | C22 | C27 | H14 | 0.8° | 0.0° |
| C22 | C27 | C04 | C05 | 1.5° | 0.1° |
| C22 | C27 | C04 | H14 | 180.0° | 179.9° |
| C22 | C27 | C04 | N03 | 178.6° | 180.0° |
| C27 | C22 | C21 | H5 | 178.1° | 179.8° |
| C27 | C22 | N23 | H21 | 35.4° | 35.1° |
| C05 | C04 | C27 | N03 | 177.1° | 180.0° |
| C05 | C04 | N03 | C02 | 36.8° | 26.1° |
| C05 | C04 | C27 | H14 | 178.5° | 180.0° |
| C05 | C04 | N03 | H18 | 143.2° | 153.9° |
| C27 | C04 | N03 | C02 | 146.1° | 153.9° |
| C27 | C04 | C05 | H6 | 179.0° | 179.9° |
| C27 | C04 | N03 | H18 | 33.9° | 26.2° |
| C04 | N03 | C02 | H18 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 1.0° | 6.0° |
| C04 | N03 | C02 | C28 | 178.2° | 174.1° |
| N03 | C04 | C05 | H6 | 2.0° | 0.0° |
| N03 | C04 | C27 | H14 | 1.3° | 0.0° |
| N03 | C02 | O01 | C28 | 179.2° | 179.9° |
| N03 | C02 | C28 | C29 | 10.9° | 179.7° |
| N03 | C02 | C28 | O32 | 170.9° | 0.0° |
| O01 | C02 | C28 | C29 | 168.3° | 0.2° |
| O01 | C02 | C28 | O32 | 9.9° | 179.9° |
| O01 | C02 | N03 | H18 | 178.9° | 174.1° |
| C02 | C28 | C29 | O32 | 178.5° | 179.8° |
| C02 | C28 | C29 | C30 | 179.2° | 179.8° |
| C02 | C28 | O32 | C31 | 179.9° | 179.8° |
| C02 | C28 | C29 | H15 | 0.8° | 0.2° |
| C28 | C02 | N03 | H18 | 1.8° | 5.9° |
| C28 | C29 | C30 | H15 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.3° | 0.0° |
| C29 | C28 | O32 | C31 | 1.6° | 0.0° |
| C28 | C29 | C30 | H16 | 179.7° | 180.0° |
| C30 | C29 | C28 | O32 | 0.7° | 0.0° |
| C29 | C30 | C31 | H16 | 180.0° | 180.0° |
| C29 | C30 | C31 | O32 | 1.3° | 0.0° |
| C29 | C30 | C31 | H17 | 178.7° | 180.0° |
| C28 | O32 | C31 | C30 | 1.8° | 0.0° |
| O32 | C28 | C29 | H15 | 179.3° | 180.0° |
| C28 | O32 | C31 | H17 | 178.2° | 180.0° |
| C30 | C31 | O32 | H17 | 180.0° | 180.0° |
| C31 | C30 | C29 | H15 | 179.7° | 180.0° |
| O32 | C31 | C30 | H16 | 178.7° | 180.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C17 | C18 | H9 | 1.1° | 0.1° |
| H9 | C18 | C19 | H10 | 1.1° | 0.3° |
| H11 | C25 | H12 | H13 | 120.0° | 119.9° |
| H15 | C29 | C30 | H16 | 0.3° | 0.0° |
| H16 | C30 | C31 | H17 | 1.3° | 0.0° |
