ULQ
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 | 1.21Å | 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 | 1.40Å | Aromatic |
| N10 | C09 | doub | 1.31Å | 1.34Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.42Å | |
| O13 | C11 | sing | 1.43Å | 1.43Å | |
| C07 | C21 | sing | 1.48Å | 1.49Å | |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.51Å | 1.50Å | |
| C28 | C26 | sing | 1.55Å | 1.52Å | |
| C28 | O29 | sing | 1.44Å | 1.43Å | |
| N23 | C21 | sing | 1.35Å | 1.34Å | |
| N23 | C24 | sing | 1.46Å | 1.45Å | |
| C26 | C24 | sing | 1.53Å | 1.50Å | |
| C26 | C31 | sing | 1.55Å | 1.50Å | |
| C21 | O22 | doub | 1.21Å | 1.23Å | |
| C24 | C31 | sing | 1.53Å | 1.50Å | |
| C11 | C15 | sing | 1.51Å | 1.51Å | |
| O29 | C30 | sing | 1.44Å | 1.43Å | |
| C31 | C30 | sing | 1.54Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| N02 | H10 | sing | 0.97Å | 1.00Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N23 | H20 | sing | 0.97Å | 1.00Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 122.0° | 120.0° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.5° | 109.5° |
| C01 | N02 | H10 | 119.0° | 120.0° |
| O04 | C03 | N02 | 123.0° | 120.0° |
| O04 | C03 | C05 | 121.3° | 120.0° |
| N02 | C03 | C05 | 115.7° | 120.0° |
| C03 | N02 | H10 | 119.0° | 120.0° |
| C03 | C05 | C06 | 119.6° | 119.6° |
| C03 | C05 | N10 | 117.4° | 119.7° |
| C06 | C05 | N10 | 123.0° | 120.7° |
| C05 | C06 | C07 | 118.1° | 118.9° |
| C05 | C06 | H11 | 120.9° | 120.6° |
| C05 | N10 | C09 | 118.7° | 122.0° |
| C06 | C07 | C21 | 123.0° | 120.9° |
| C06 | C07 | C08 | 119.3° | 118.2° |
| C07 | C06 | H11 | 121.0° | 120.5° |
| N10 | C09 | C08 | 122.4° | 121.0° |
| N10 | C09 | C11 | 117.4° | 119.5° |
| C14 | O13 | C11 | 113.9° | 114.0° |
| O13 | C14 | H14 | 109.5° | 109.5° |
| O13 | C14 | H15 | 109.5° | 109.4° |
| O13 | C14 | H16 | 109.5° | 109.5° |
| O13 | C11 | C09 | 111.5° | 109.5° |
| O13 | C11 | C15 | 108.2° | 109.5° |
| O13 | C11 | H13 | 109.5° | 109.4° |
| C21 | C07 | C08 | 117.7° | 120.9° |
| C07 | C21 | N23 | 117.1° | 120.0° |
| C07 | C21 | O22 | 120.9° | 119.9° |
| C07 | C08 | C09 | 118.6° | 119.2° |
| C07 | C08 | H12 | 120.7° | 120.4° |
| C08 | C09 | C11 | 120.2° | 119.5° |
| C09 | C08 | H12 | 120.7° | 120.4° |
| C09 | C11 | C15 | 110.7° | 109.5° |
| C09 | C11 | H13 | 108.5° | 109.5° |
| C26 | C28 | O29 | 105.4° | 104.8° |
| C28 | C26 | C24 | 118.9° | 118.0° |
| C28 | C26 | C31 | 105.4° | 104.0° |
| C28 | C26 | H4 | 118.7° | 118.2° |
| C26 | C28 | H5 | 110.5° | 110.4° |
| C26 | C28 | H6 | 110.5° | 110.3° |
| C28 | O29 | C30 | 107.3° | 105.3° |
| O29 | C28 | H5 | 110.5° | 110.4° |
| O29 | C28 | H6 | 110.5° | 110.4° |
| C21 | N23 | C24 | 122.2° | 120.0° |
| N23 | C21 | O22 | 122.0° | 120.0° |
| C21 | N23 | H20 | 118.9° | 120.0° |
| N23 | C24 | C26 | 116.1° | 117.4° |
| N23 | C24 | C31 | 119.1° | 117.4° |
| N23 | C24 | H3 | 117.0° | 115.5° |
| C24 | N23 | H20 | 118.9° | 120.0° |
| C24 | C26 | C31 | 59.9° | 59.7° |
| C26 | C24 | C31 | 60.2° | 60.6° |
| C26 | C24 | H3 | 116.1° | 117.4° |
| C24 | C26 | H4 | 119.2° | 119.8° |
| C26 | C31 | C24 | 59.9° | 59.7° |
| C26 | C31 | C30 | 105.2° | 104.1° |
| C31 | C26 | H4 | 119.1° | 122.4° |
| C26 | C31 | H23 | 119.1° | 122.4° |
| C24 | C31 | C30 | 118.9° | 118.1° |
| C31 | C24 | H3 | 116.1° | 117.4° |
| C24 | C31 | H23 | 119.2° | 119.8° |
| C11 | C15 | C16 | 120.4° | 120.0° |
| C11 | C15 | C20 | 121.0° | 120.0° |
| C15 | C11 | H13 | 108.4° | 109.4° |
| O29 | C30 | C31 | 105.4° | 104.8° |
| O29 | C30 | H21 | 110.5° | 110.4° |
| O29 | C30 | H22 | 110.5° | 110.3° |
| C31 | C30 | H21 | 110.5° | 110.4° |
| C31 | C30 | H22 | 110.5° | 110.4° |
| C30 | C31 | H23 | 118.8° | 118.2° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C16 | C15 | C20 | 118.6° | 120.0° |
| C15 | C16 | H17 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H1 | 119.9° | 119.9° |
| C17 | C16 | H17 | 119.6° | 120.0° |
| C15 | C20 | C19 | 120.6° | 120.0° |
| C15 | C20 | H2 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C18 | C17 | H1 | 119.9° | 120.1° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C19 | C20 | H2 | 119.7° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| H5 | C28 | H6 | 109.5° | 110.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H21 | C30 | H22 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | O04 | 0.8° | 0.0° |
| C01 | N02 | C03 | H10 | 180.0° | 179.9° |
| C01 | N02 | C03 | C05 | 178.2° | 180.0° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O04 | C03 | N02 | C05 | 177.4° | 179.9° |
| O04 | C03 | C05 | C06 | 8.7° | 0.1° |
| O04 | C03 | C05 | N10 | 169.1° | 179.7° |
| O04 | C03 | N02 | H10 | 179.2° | 180.0° |
| N02 | C03 | C05 | C06 | 173.8° | 180.0° |
| N02 | C03 | C05 | N10 | 8.3° | 0.3° |
| C03 | N02 | C01 | H7 | 180.0° | 180.0° |
| C03 | N02 | C01 | H8 | 60.0° | 60.0° |
| C03 | N02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C05 | C06 | N10 | 177.7° | 179.7° |
| C03 | C05 | C06 | C07 | 178.3° | 180.0° |
| C03 | C05 | N10 | C09 | 179.4° | 179.8° |
| C05 | C03 | N02 | H10 | 1.8° | 0.1° |
| C03 | C05 | C06 | H11 | 1.7° | 0.1° |
| C05 | C06 | C07 | H11 | 180.0° | 180.0° |
| C06 | C05 | N10 | C09 | 1.7° | 0.5° |
| C05 | C06 | C07 | C21 | 179.1° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| N10 | C05 | C06 | C07 | 0.6° | 0.3° |
| C05 | N10 | C09 | C08 | 1.6° | 0.5° |
| C05 | N10 | C09 | C11 | 180.0° | 179.7° |
| N10 | C05 | C06 | H11 | 179.4° | 179.7° |
| C06 | C07 | C21 | C08 | 178.6° | 180.0° |
| C06 | C07 | C08 | C09 | 0.5° | 0.0° |
| C06 | C07 | C21 | N23 | 20.1° | 0.0° |
| C06 | C07 | C21 | O22 | 160.4° | 180.0° |
| C06 | C07 | C08 | H12 | 179.5° | 180.0° |
| N10 | C09 | C11 | O13 | 27.5° | 174.8° |
| N10 | C09 | C08 | C07 | 0.6° | 0.2° |
| N10 | C09 | C08 | C11 | 178.3° | 179.8° |
| N10 | C09 | C11 | C15 | 93.0° | 54.8° |
| N10 | C09 | C08 | H12 | 179.4° | 179.8° |
| N10 | C09 | C11 | H13 | 148.2° | 65.2° |
| C14 | O13 | C11 | C09 | 154.7° | 90.0° |
| C14 | O13 | C11 | C15 | 83.3° | 150.0° |
| C14 | O13 | C11 | H13 | 34.7° | 30.0° |
| O13 | C14 | H14 | H15 | 120.0° | 120.0° |
| O13 | C14 | H14 | H16 | 120.0° | 120.0° |
| O13 | C14 | H15 | H16 | 120.0° | 120.0° |
| O13 | C11 | C09 | C08 | 154.1° | 5.0° |
| O13 | C11 | C09 | C15 | 120.5° | 120.0° |
| O13 | C11 | C09 | H13 | 120.6° | 120.0° |
| O13 | C11 | C15 | H13 | 118.7° | 120.0° |
| O13 | C11 | C15 | C16 | 58.8° | 40.3° |
| O13 | C11 | C15 | C20 | 122.9° | 139.9° |
| C11 | O13 | C14 | H14 | 180.0° | 180.0° |
| C11 | O13 | C14 | H15 | 60.0° | 60.0° |
| C11 | O13 | C14 | H16 | 60.0° | 60.0° |
| C21 | C07 | C08 | C09 | 179.2° | 180.0° |
| C07 | C21 | N23 | O22 | 179.5° | 179.9° |
| C07 | C21 | N23 | C24 | 178.7° | 180.0° |
| C21 | C07 | C06 | H11 | 0.9° | 0.0° |
| C21 | C07 | C08 | H12 | 0.8° | 0.0° |
| C07 | C21 | N23 | H20 | 1.3° | 0.1° |
| C07 | C08 | C09 | H12 | 180.0° | 180.0° |
| C07 | C08 | C09 | C11 | 178.9° | 180.0° |
| C08 | C07 | C21 | N23 | 161.3° | 180.0° |
| C08 | C07 | C21 | O22 | 18.2° | 0.0° |
| C08 | C07 | C06 | H11 | 179.5° | 180.0° |
| C08 | C09 | C11 | C15 | 85.4° | 125.0° |
| C08 | C09 | C11 | H13 | 33.4° | 115.0° |
| C09 | C11 | C15 | H13 | 118.9° | 120.0° |
| C09 | C11 | C15 | C16 | 63.7° | 79.7° |
| C09 | C11 | C15 | C20 | 114.6° | 100.0° |
| C11 | C09 | C08 | H12 | 1.1° | 0.0° |
| C26 | C28 | O29 | H5 | 119.4° | 118.9° |
| C26 | C28 | O29 | H6 | 119.3° | 118.8° |
| C28 | C26 | C24 | N23 | 158.1° | 161.9° |
| C28 | C26 | C24 | C31 | 91.8° | 90.4° |
| C28 | C26 | C24 | H4 | 159.5° | 157.3° |
| C28 | C26 | C31 | H4 | 136.4° | 137.3° |
| C26 | C28 | O29 | C30 | 33.0° | 40.5° |
| C28 | C26 | C31 | C30 | 0.2° | 0.0° |
| C28 | C26 | C24 | H3 | 14.6° | 17.3° |
| C26 | C28 | H5 | H6 | 121.9° | 122.3° |
| C28 | C26 | C31 | H23 | 136.4° | 137.3° |
| O29 | C28 | C26 | C24 | 44.3° | 38.9° |
| O29 | C28 | C26 | C31 | 19.5° | 24.0° |
| C28 | O29 | C30 | C31 | 33.2° | 40.5° |
| O29 | C28 | C26 | H4 | 156.1° | 163.5° |
| O29 | C28 | H5 | H6 | 121.9° | 122.3° |
| C28 | O29 | C30 | H21 | 86.2° | 78.3° |
| C28 | O29 | C30 | H22 | 152.6° | 159.4° |
| C21 | N23 | C24 | H20 | 180.0° | 179.9° |
| C21 | N23 | C24 | C26 | 178.5° | 135.7° |
| C21 | N23 | C24 | C31 | 109.7° | 155.0° |
| C21 | N23 | C24 | H3 | 38.4° | 9.6° |
| N23 | C24 | C26 | C31 | 110.1° | 107.7° |
| N23 | C24 | C26 | H3 | 143.4° | 144.6° |
| C24 | N23 | C21 | O22 | 1.8° | 0.1° |
| N23 | C24 | C31 | H3 | 148.4° | 144.8° |
| N23 | C24 | C31 | C30 | 163.4° | 162.0° |
| N23 | C24 | C26 | H4 | 1.4° | 4.6° |
| N23 | C24 | C31 | H23 | 3.6° | 4.7° |
| C24 | C26 | C31 | H4 | 108.8° | 108.1° |
| C26 | C24 | C31 | H3 | 106.5° | 107.7° |
| C24 | C26 | C31 | C30 | 115.0° | 114.6° |
| C24 | C26 | C28 | H5 | 163.7° | 157.7° |
| C24 | C26 | C28 | H6 | 75.0° | 80.0° |
| C26 | C24 | N23 | H20 | 1.5° | 44.4° |
| C24 | C26 | C31 | H23 | 108.8° | 108.1° |
| C26 | C31 | C30 | O29 | 19.7° | 24.0° |
| C26 | C31 | C30 | H23 | 136.4° | 139.5° |
| C31 | C26 | C28 | H5 | 99.8° | 94.9° |
| C31 | C26 | C28 | H6 | 138.9° | 142.8° |
| C26 | C31 | C30 | H21 | 99.7° | 94.9° |
| C26 | C31 | C30 | H22 | 139.1° | 142.8° |
| O22 | C21 | N23 | H20 | 178.2° | 180.0° |
| C24 | C31 | C30 | O29 | 43.9° | 38.8° |
| C24 | C31 | C30 | H23 | 159.9° | 157.6° |
| C31 | C24 | N23 | H20 | 70.3° | 24.9° |
| C24 | C31 | C30 | H21 | 163.3° | 157.7° |
| C24 | C31 | C30 | H22 | 75.4° | 80.0° |
| C11 | C15 | C16 | C20 | 178.3° | 179.8° |
| C11 | C15 | C16 | C17 | 179.3° | 179.8° |
| C11 | C15 | C20 | C19 | 179.5° | 180.0° |
| C11 | C15 | C20 | H2 | 0.5° | 0.1° |
| C11 | C15 | C16 | H17 | 0.7° | 0.3° |
| O29 | C30 | C31 | H21 | 119.4° | 118.9° |
| O29 | C30 | C31 | H22 | 119.4° | 118.8° |
| C30 | O29 | C28 | H5 | 86.3° | 78.3° |
| C30 | O29 | C28 | H6 | 152.4° | 159.3° |
| O29 | C30 | H21 | H22 | 121.9° | 122.2° |
| O29 | C30 | C31 | H23 | 156.1° | 163.5° |
| C30 | C31 | C24 | H3 | 15.0° | 17.3° |
| C30 | C31 | C26 | H4 | 136.2° | 137.3° |
| C31 | C30 | H21 | H22 | 121.9° | 122.4° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.6° |
| C16 | C15 | C20 | C19 | 1.2° | 0.3° |
| C15 | C16 | C17 | H1 | 179.4° | 179.7° |
| C16 | C15 | C20 | H2 | 178.8° | 179.7° |
| C16 | C15 | C11 | H13 | 177.5° | 160.2° |
| C17 | C16 | C15 | C20 | 1.0° | 0.0° |
| C16 | C17 | C18 | H1 | 180.0° | 179.1° |
| C16 | C17 | C18 | C19 | 0.4° | 0.9° |
| C16 | C17 | C18 | H18 | 179.6° | 179.2° |
| C15 | C20 | C19 | H2 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 1.1° | 0.0° |
| C20 | C15 | C11 | H13 | 4.2° | 20.0° |
| C20 | C15 | C16 | H17 | 179.0° | 179.9° |
| C15 | C20 | C19 | H19 | 179.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.7° | 0.6° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H17 | 179.4° | 179.4° |
| C17 | C18 | C19 | H19 | 179.4° | 179.4° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 179.3° | 179.4° |
| C19 | C18 | C17 | H1 | 179.5° | 180.0° |
| C18 | C19 | C20 | H2 | 179.0° | 180.0° |
| H1 | C17 | C16 | H17 | 0.7° | 0.2° |
| H1 | C17 | C18 | H18 | 0.5° | 0.1° |
| H2 | C20 | C19 | H19 | 1.0° | 0.0° |
| H3 | C24 | C26 | H4 | 144.8° | 140.0° |
| H3 | C24 | N23 | H20 | 141.6° | 170.3° |
| H3 | C24 | C31 | H23 | 144.8° | 140.0° |
| H4 | C26 | C28 | H5 | 36.8° | 44.6° |
| H4 | C26 | C28 | H6 | 84.5° | 77.7° |
| H4 | C26 | C31 | H23 | 0.0° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H7 | C01 | N02 | H10 | 0.0° | 0.1° |
| H8 | C01 | N02 | H10 | 120.0° | 120.0° |
| H9 | C01 | N02 | H10 | 120.0° | 120.1° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 0.6° | 0.6° |
| H21 | C30 | C31 | H23 | 36.7° | 44.6° |
| H22 | C30 | C31 | H23 | 84.5° | 77.7° |
