ULK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.45Å | |
| O04 | C03 | doub | 1.22Å | 1.23Å | |
| N02 | C03 | sing | 1.35Å | 1.33Å | |
| C03 | C05 | sing | 1.48Å | 1.51Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | N10 | sing | 1.33Å | 1.34Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C09 | doub | 1.31Å | 1.35Å | Aromatic |
| O12 | C11 | sing | 1.43Å | 1.43Å | |
| C07 | C19 | sing | 1.48Å | 1.50Å | |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| N21 | C19 | sing | 1.35Å | 1.34Å | |
| N21 | C22 | sing | 1.46Å | 1.46Å | |
| C24 | C22 | sing | 1.53Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C19 | O20 | doub | 1.22Å | 1.23Å | |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.48Å | |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| N02 | H8 | sing | 0.97Å | 1.00Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N21 | H16 | sing | 0.97Å | 1.00Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 122.2° | 120.0° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| C01 | N02 | H8 | 118.9° | 120.0° |
| O04 | C03 | N02 | 123.1° | 120.0° |
| O04 | C03 | C05 | 121.2° | 120.0° |
| N02 | C03 | C05 | 115.6° | 120.0° |
| C03 | N02 | H8 | 118.9° | 120.0° |
| C03 | C05 | C06 | 119.4° | 119.6° |
| C03 | C05 | N10 | 117.6° | 119.6° |
| C06 | C05 | N10 | 122.9° | 120.7° |
| C05 | C06 | C07 | 118.1° | 118.8° |
| C05 | C06 | H9 | 120.9° | 120.6° |
| C05 | N10 | C09 | 118.6° | 121.9° |
| C06 | C07 | C19 | 124.0° | 120.9° |
| C06 | C07 | C08 | 119.1° | 118.2° |
| C07 | C06 | H9 | 120.9° | 120.6° |
| N10 | C09 | C08 | 122.0° | 121.0° |
| N10 | C09 | C11 | 115.6° | 119.5° |
| O12 | C11 | C09 | 110.2° | 109.4° |
| O12 | C11 | C13 | 112.1° | 109.5° |
| O12 | C11 | H11 | 109.0° | 109.5° |
| C11 | O12 | H12 | 109.5° | 114.0° |
| C19 | C07 | C08 | 116.8° | 120.9° |
| C07 | C19 | N21 | 116.9° | 120.0° |
| C07 | C19 | O20 | 120.9° | 120.0° |
| C07 | C08 | C09 | 119.2° | 119.2° |
| C07 | C08 | H10 | 120.4° | 120.4° |
| C08 | C09 | C11 | 122.3° | 119.5° |
| C09 | C08 | H10 | 120.4° | 120.4° |
| C09 | C11 | C13 | 109.6° | 109.5° |
| C09 | C11 | H11 | 107.9° | 109.4° |
| C25 | C24 | C22 | 119.4° | 117.5° |
| C25 | C24 | C23 | 119.9° | 117.5° |
| C25 | C24 | H4 | 115.3° | 115.6° |
| C24 | C25 | H19 | 109.5° | 109.5° |
| C24 | C25 | H20 | 109.5° | 109.5° |
| C24 | C25 | H21 | 109.5° | 109.5° |
| C19 | N21 | C22 | 122.9° | 120.0° |
| N21 | C19 | O20 | 122.2° | 120.0° |
| C19 | N21 | H16 | 118.6° | 120.0° |
| N21 | C22 | C24 | 121.5° | 117.5° |
| N21 | C22 | C23 | 118.5° | 117.5° |
| N21 | C22 | H3 | 115.6° | 115.6° |
| C22 | N21 | H16 | 118.6° | 120.0° |
| C22 | C24 | C23 | 59.1° | 60.0° |
| C24 | C22 | C23 | 60.3° | 60.0° |
| C24 | C22 | H3 | 114.7° | 117.5° |
| C22 | C24 | H4 | 115.7° | 117.5° |
| C24 | C23 | C22 | 60.5° | 60.0° |
| C23 | C24 | H4 | 115.8° | 117.5° |
| C24 | C23 | H17 | 119.9° | 117.5° |
| C24 | C23 | H18 | 119.9° | 117.4° |
| C11 | C13 | C18 | 120.2° | 120.0° |
| C11 | C13 | C14 | 121.1° | 120.0° |
| C13 | C11 | H11 | 107.9° | 109.5° |
| C23 | C22 | H3 | 115.0° | 117.5° |
| C22 | C23 | H17 | 119.9° | 117.5° |
| C22 | C23 | H18 | 119.9° | 117.5° |
| C13 | C18 | C17 | 120.7° | 120.0° |
| C18 | C13 | C14 | 118.6° | 120.0° |
| C13 | C18 | H15 | 119.7° | 120.0° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C18 | C17 | H2 | 119.8° | 120.0° |
| C17 | C18 | H15 | 119.7° | 120.1° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C13 | C14 | H13 | 119.7° | 120.0° |
| C17 | C16 | C15 | 119.6° | 120.0° |
| C16 | C17 | H2 | 119.8° | 120.0° |
| C17 | C16 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H1 | 119.9° | 120.0° |
| C15 | C14 | H13 | 119.7° | 120.0° |
| C16 | C15 | H1 | 119.9° | 120.0° |
| C15 | C16 | H14 | 120.2° | 120.0° |
| H5 | C01 | H6 | 109.4° | 109.4° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 115.6° |
| H19 | C25 | H20 | 109.5° | 109.4° |
| H19 | C25 | H21 | 109.5° | 109.4° |
| H20 | C25 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | O04 | 1.5° | 0.0° |
| C01 | N02 | C03 | H8 | 180.0° | 180.0° |
| C01 | N02 | C03 | C05 | 177.8° | 180.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O04 | C03 | N02 | C05 | 176.2° | 180.0° |
| O04 | C03 | C05 | C06 | 9.5° | 0.0° |
| O04 | C03 | C05 | N10 | 168.4° | 179.7° |
| O04 | C03 | N02 | H8 | 178.5° | 180.0° |
| N02 | C03 | C05 | C06 | 174.2° | 180.0° |
| N02 | C03 | C05 | N10 | 7.9° | 0.2° |
| C03 | N02 | C01 | H5 | 180.0° | 180.0° |
| C03 | N02 | C01 | H6 | 60.0° | 60.1° |
| C03 | N02 | C01 | H7 | 60.0° | 59.9° |
| C03 | C05 | C06 | N10 | 177.8° | 179.7° |
| C03 | C05 | C06 | C07 | 178.5° | 180.0° |
| C03 | C05 | N10 | C09 | 179.8° | 179.7° |
| C05 | C03 | N02 | H8 | 2.3° | 0.0° |
| C03 | C05 | C06 | H9 | 1.5° | 0.1° |
| C05 | C06 | C07 | H9 | 180.0° | 179.9° |
| C06 | C05 | N10 | C09 | 2.0° | 0.5° |
| C05 | C06 | C07 | C19 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| N10 | C05 | C06 | C07 | 0.7° | 0.2° |
| C05 | N10 | C09 | C08 | 2.7° | 0.5° |
| C05 | N10 | C09 | C11 | 178.9° | 179.8° |
| N10 | C05 | C06 | H9 | 179.3° | 179.8° |
| C06 | C07 | C19 | C08 | 179.9° | 180.0° |
| C06 | C07 | C08 | C09 | 0.7° | 0.0° |
| C06 | C07 | C19 | N21 | 22.5° | 0.0° |
| C06 | C07 | C19 | O20 | 159.5° | 180.0° |
| C06 | C07 | C08 | H10 | 179.3° | 180.0° |
| N10 | C09 | C11 | O12 | 27.2° | 174.8° |
| N10 | C09 | C08 | C07 | 2.0° | 0.3° |
| N10 | C09 | C08 | C11 | 176.0° | 179.7° |
| N10 | C09 | C11 | C13 | 96.6° | 54.8° |
| N10 | C09 | C08 | H10 | 178.0° | 179.8° |
| N10 | C09 | C11 | H11 | 146.2° | 65.3° |
| O12 | C11 | C09 | C08 | 156.6° | 5.0° |
| O12 | C11 | C09 | C13 | 123.8° | 120.0° |
| O12 | C11 | C09 | H11 | 118.9° | 120.0° |
| O12 | C11 | C13 | H11 | 120.1° | 120.0° |
| O12 | C11 | C13 | C18 | 54.1° | 39.7° |
| O12 | C11 | C13 | C14 | 129.9° | 140.0° |
| C19 | C07 | C08 | C09 | 179.3° | 180.0° |
| C07 | C19 | N21 | O20 | 178.0° | 180.0° |
| C07 | C19 | N21 | C22 | 179.2° | 180.0° |
| C19 | C07 | C06 | H9 | 0.1° | 0.0° |
| C19 | C07 | C08 | H10 | 0.7° | 0.0° |
| C07 | C19 | N21 | H16 | 0.8° | 0.1° |
| C07 | C08 | C09 | H10 | 180.0° | 180.0° |
| C07 | C08 | C09 | C11 | 178.0° | 180.0° |
| C08 | C07 | C19 | N21 | 157.6° | 179.9° |
| C08 | C07 | C19 | O20 | 20.5° | 0.0° |
| C08 | C07 | C06 | H9 | 180.0° | 179.9° |
| C08 | C09 | C11 | C13 | 79.6° | 125.0° |
| C08 | C09 | C11 | H11 | 37.6° | 115.0° |
| C09 | C11 | C13 | H11 | 117.2° | 120.0° |
| C09 | C11 | C13 | C18 | 68.6° | 80.3° |
| C09 | C11 | C13 | C14 | 107.4° | 100.0° |
| C11 | C09 | C08 | H10 | 2.0° | 0.1° |
| C09 | C11 | O12 | H12 | 180.0° | 60.0° |
| C25 | C24 | C22 | N21 | 143.6° | 145.0° |
| C25 | C24 | C22 | C23 | 109.3° | 107.5° |
| C25 | C24 | C22 | H4 | 144.7° | 145.0° |
| C25 | C24 | C23 | H4 | 145.8° | 145.1° |
| C25 | C24 | C22 | H3 | 3.4° | 0.0° |
| C25 | C24 | C23 | H17 | 142.0° | 0.0° |
| C25 | C24 | C23 | H18 | 1.2° | 145.0° |
| C24 | C25 | H19 | H20 | 120.0° | 120.0° |
| C24 | C25 | H19 | H21 | 120.0° | 120.0° |
| C24 | C25 | H20 | H21 | 120.0° | 120.1° |
| C19 | N21 | C22 | H16 | 180.0° | 179.9° |
| C19 | N21 | C22 | C24 | 172.4° | 155.0° |
| C19 | N21 | C22 | C23 | 116.8° | 136.4° |
| C19 | N21 | C22 | H3 | 25.7° | 9.2° |
| N21 | C22 | C24 | C23 | 107.1° | 107.5° |
| N21 | C22 | C24 | H3 | 147.0° | 145.1° |
| C22 | N21 | C19 | O20 | 1.1° | 0.0° |
| N21 | C22 | C23 | H3 | 142.7° | 145.0° |
| N21 | C22 | C24 | H4 | 1.2° | 0.0° |
| N21 | C22 | C23 | H17 | 2.4° | 145.0° |
| N21 | C22 | C23 | H18 | 138.3° | 0.1° |
| C22 | C24 | C23 | H4 | 105.8° | 107.5° |
| C24 | C22 | C23 | H3 | 105.3° | 107.5° |
| C24 | C22 | N21 | H16 | 7.7° | 25.0° |
| C22 | C24 | C23 | H17 | 109.6° | 107.5° |
| C22 | C24 | C23 | H18 | 109.6° | 107.5° |
| C22 | C24 | C25 | H19 | 180.0° | 60.0° |
| C22 | C24 | C25 | H20 | 60.0° | 180.0° |
| C22 | C24 | C25 | H21 | 60.0° | 60.0° |
| C24 | C23 | H17 | H18 | 144.5° | 145.6° |
| C23 | C24 | C25 | H19 | 110.8° | 8.6° |
| C23 | C24 | C25 | H20 | 129.2° | 111.4° |
| C23 | C24 | C25 | H21 | 9.2° | 128.6° |
| O20 | C19 | N21 | H16 | 178.8° | 180.0° |
| C11 | C13 | C18 | C14 | 176.1° | 179.7° |
| C11 | C13 | C18 | C17 | 178.2° | 179.8° |
| C11 | C13 | C14 | C15 | 178.5° | 180.0° |
| C13 | C11 | O12 | H12 | 57.6° | 60.0° |
| C11 | C13 | C14 | H13 | 1.4° | 0.0° |
| C11 | C13 | C18 | H15 | 1.8° | 0.3° |
| C23 | C22 | N21 | H16 | 63.2° | 43.7° |
| C22 | C23 | H17 | H18 | 144.4° | 145.8° |
| C13 | C18 | C17 | H15 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 1.2° | 0.5° |
| C18 | C13 | C14 | C15 | 2.5° | 0.3° |
| C13 | C18 | C17 | H2 | 178.8° | 179.7° |
| C18 | C13 | C11 | H11 | 174.1° | 159.7° |
| C18 | C13 | C14 | H13 | 177.5° | 179.7° |
| C17 | C18 | C13 | C14 | 2.1° | 0.0° |
| C18 | C17 | C16 | H2 | 180.0° | 179.3° |
| C18 | C17 | C16 | C15 | 0.5° | 0.7° |
| C18 | C17 | C16 | H14 | 179.5° | 179.2° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.9° | 0.0° |
| C13 | C14 | C15 | H1 | 178.1° | 180.0° |
| C14 | C13 | C11 | H11 | 9.9° | 20.0° |
| C14 | C13 | C18 | H15 | 177.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.9° | 0.5° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | H1 | 179.1° | 179.5° |
| C16 | C17 | C18 | H15 | 178.8° | 179.5° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | H14 | 179.1° | 179.4° |
| C15 | C16 | C17 | H2 | 179.4° | 180.0° |
| C16 | C15 | C14 | H13 | 178.1° | 180.0° |
| H1 | C15 | C14 | H13 | 1.9° | 0.0° |
| H1 | C15 | C16 | H14 | 0.9° | 0.6° |
| H2 | C17 | C16 | H14 | 0.6° | 0.1° |
| H2 | C17 | C18 | H15 | 1.2° | 0.2° |
| H3 | C22 | C24 | H4 | 148.1° | 145.0° |
| H3 | C22 | N21 | H16 | 154.4° | 170.7° |
| H3 | C22 | C23 | H17 | 145.1° | 0.0° |
| H3 | C22 | C23 | H18 | 4.3° | 145.1° |
| H4 | C24 | C23 | H17 | 3.8° | 145.0° |
| H4 | C24 | C23 | H18 | 144.5° | 0.0° |
| H4 | C24 | C25 | H19 | 35.1° | 154.3° |
| H4 | C24 | C25 | H20 | 84.9° | 34.4° |
| H4 | C24 | C25 | H21 | 155.1° | 85.7° |
| H5 | C01 | H6 | H7 | 119.9° | 120.0° |
| H5 | C01 | N02 | H8 | 0.0° | 0.0° |
| H6 | C01 | N02 | H8 | 120.0° | 120.0° |
| H7 | C01 | N02 | H8 | 120.0° | 120.0° |
| H11 | C11 | O12 | H12 | 61.8° | 180.0° |
| H19 | C25 | H20 | H21 | 120.0° | 119.9° |
