UPO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.37Å | |
| O02 | C03 | sing | 1.36Å | 1.36Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.46Å | |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | N28 | sing | 1.33Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N28 | C26 | doub | 1.32Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C10 | N11 | sing | 1.39Å | 1.49Å | |
| C10 | N25 | doub | 1.33Å | 1.37Å | Aromatic |
| C26 | N25 | sing | 1.32Å | 1.40Å | Aromatic |
| C26 | N27 | sing | 1.38Å | 1.37Å | |
| N11 | C24 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C14 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.36Å | |
| C18 | O17 | sing | 1.43Å | 1.39Å | |
| C19 | O20 | sing | 1.36Å | 1.36Å | |
| O20 | C21 | sing | 1.43Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C06 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| N27 | H23 | sing | 0.97Å | 1.00Å | |
| N27 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.4° | 117.0° |
| O02 | C01 | H10 | 109.5° | 109.5° |
| O02 | C01 | H11 | 109.5° | 109.5° |
| O02 | C01 | H12 | 109.5° | 109.4° |
| O02 | C03 | C04 | 120.1° | 120.0° |
| O02 | C03 | C29 | 118.0° | 120.0° |
| C03 | C04 | C05 | 118.0° | 120.2° |
| C04 | C03 | C29 | 122.0° | 120.0° |
| C03 | C04 | H13 | 121.0° | 119.9° |
| C04 | C05 | C06 | 120.5° | 120.2° |
| C05 | C04 | H13 | 121.0° | 119.9° |
| C04 | C05 | H14 | 119.7° | 120.0° |
| C03 | C29 | C07 | 119.7° | 119.8° |
| C03 | C29 | H22 | 120.1° | 120.1° |
| C05 | C06 | C07 | 120.8° | 120.0° |
| C06 | C05 | H14 | 119.7° | 119.9° |
| C05 | C06 | H15 | 119.6° | 120.0° |
| C29 | C07 | C06 | 119.0° | 119.8° |
| C29 | C07 | C08 | 121.8° | 120.1° |
| C07 | C29 | H22 | 120.1° | 120.1° |
| C06 | C07 | C08 | 119.2° | 120.1° |
| C07 | C06 | H15 | 119.6° | 120.0° |
| C07 | C08 | C09 | 120.1° | 120.5° |
| C07 | C08 | N28 | 117.3° | 120.5° |
| C09 | C08 | N28 | 122.6° | 119.1° |
| C08 | C09 | C10 | 120.2° | 118.4° |
| C08 | C09 | H16 | 119.9° | 120.8° |
| C08 | N28 | C26 | 114.4° | 120.8° |
| C09 | C10 | N11 | 116.5° | 120.5° |
| C09 | C10 | N25 | 120.6° | 119.1° |
| C10 | C09 | H16 | 119.9° | 120.8° |
| N28 | C26 | N25 | 127.2° | 121.7° |
| N28 | C26 | N27 | 114.1° | 119.1° |
| N11 | C12 | C13 | 113.2° | 108.5° |
| C12 | N11 | C10 | 121.9° | 111.0° |
| C12 | N11 | C24 | 111.8° | 110.3° |
| N11 | C12 | H17 | 108.5° | 109.7° |
| N11 | C12 | H18 | 108.5° | 109.6° |
| C12 | C13 | C14 | 117.6° | 110.0° |
| C12 | C13 | H1 | 107.4° | 109.3° |
| C12 | C13 | H2 | 107.4° | 109.3° |
| C13 | C12 | H17 | 108.5° | 109.7° |
| C13 | C12 | H18 | 108.5° | 109.6° |
| N11 | C10 | N25 | 123.0° | 120.5° |
| C10 | N11 | C24 | 119.8° | 111.0° |
| C10 | N25 | C26 | 115.0° | 120.9° |
| N25 | C26 | N27 | 118.7° | 119.1° |
| C26 | N27 | H23 | 109.5° | 120.0° |
| C26 | N27 | H24 | 109.5° | 119.9° |
| N11 | C24 | C23 | 110.3° | 110.5° |
| N11 | C24 | H8 | 109.3° | 109.2° |
| N11 | C24 | H9 | 109.3° | 109.2° |
| C13 | C14 | C23 | 119.4° | 121.6° |
| C13 | C14 | C15 | 120.2° | 118.4° |
| C14 | C13 | H1 | 107.4° | 109.4° |
| C14 | C13 | H2 | 107.4° | 109.4° |
| C24 | C23 | C14 | 120.9° | 121.9° |
| C24 | C23 | C22 | 119.8° | 118.3° |
| C23 | C24 | H8 | 109.3° | 109.3° |
| C23 | C24 | H9 | 109.3° | 109.3° |
| C23 | C14 | C15 | 120.4° | 120.0° |
| C14 | C23 | C22 | 119.2° | 119.8° |
| C14 | C15 | C16 | 120.5° | 120.4° |
| C14 | C15 | H3 | 119.8° | 119.8° |
| C23 | C22 | C19 | 121.4° | 120.4° |
| C23 | C22 | H7 | 119.3° | 119.8° |
| C15 | C16 | C19 | 118.8° | 119.7° |
| C15 | C16 | O17 | 123.2° | 120.2° |
| C16 | C15 | H3 | 119.7° | 119.8° |
| C22 | C19 | C16 | 119.7° | 119.7° |
| C22 | C19 | O20 | 120.8° | 120.2° |
| C19 | C22 | H7 | 119.3° | 119.7° |
| C19 | C16 | O17 | 118.0° | 120.2° |
| C16 | C19 | O20 | 119.5° | 120.1° |
| C16 | O17 | C18 | 118.9° | 117.0° |
| O17 | C18 | H19 | 109.5° | 109.4° |
| O17 | C18 | H20 | 109.5° | 109.4° |
| O17 | C18 | H21 | 109.5° | 109.4° |
| C19 | O20 | C21 | 113.0° | 117.0° |
| O20 | C21 | H4 | 109.5° | 109.5° |
| O20 | C21 | H5 | 109.5° | 109.5° |
| O20 | C21 | H6 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.4° |
| H4 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.4° | 109.4° |
| H8 | C24 | H9 | 109.5° | 109.3° |
| H10 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.8° |
| H19 | C18 | H20 | 109.4° | 109.5° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H23 | N27 | H24 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 111.5° | 0.3° |
| C01 | O02 | C03 | C29 | 69.0° | 180.0° |
| O02 | C01 | H10 | H11 | 120.0° | 120.0° |
| O02 | C01 | H10 | H12 | 120.0° | 120.0° |
| O02 | C01 | H11 | H12 | 120.0° | 120.0° |
| O02 | C03 | C04 | C29 | 179.5° | 179.7° |
| O02 | C03 | C04 | C05 | 179.6° | 179.7° |
| O02 | C03 | C29 | C07 | 179.5° | 179.7° |
| C03 | O02 | C01 | H10 | 180.0° | 60.0° |
| C03 | O02 | C01 | H11 | 60.0° | 60.0° |
| C03 | O02 | C01 | H12 | 60.0° | 180.0° |
| O02 | C03 | C04 | H13 | 0.4° | 0.2° |
| O02 | C03 | C29 | H22 | 0.5° | 0.2° |
| C03 | C04 | C05 | H13 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C29 | C07 | 0.0° | 0.0° |
| C03 | C04 | C05 | H14 | 180.0° | 179.9° |
| C04 | C03 | C29 | H22 | 180.0° | 180.0° |
| C05 | C04 | C03 | C29 | 0.1° | 0.0° |
| C04 | C05 | C06 | H14 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C04 | C05 | C06 | H15 | 179.9° | 179.9° |
| C03 | C29 | C07 | H22 | 180.0° | 179.9° |
| C03 | C29 | C07 | C06 | 0.1° | 0.0° |
| C03 | C29 | C07 | C08 | 179.8° | 180.0° |
| C29 | C03 | C04 | H13 | 179.9° | 180.0° |
| C05 | C06 | C07 | C29 | 0.2° | 0.0° |
| C05 | C06 | C07 | H15 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.8° | 180.0° |
| C06 | C05 | C04 | H13 | 180.0° | 180.0° |
| C29 | C07 | C06 | C08 | 179.9° | 180.0° |
| C29 | C07 | C08 | C09 | 146.8° | 175.0° |
| C29 | C07 | C08 | N28 | 34.7° | 5.0° |
| C29 | C07 | C06 | H15 | 179.8° | 179.9° |
| C06 | C07 | C08 | C09 | 33.2° | 4.9° |
| C06 | C07 | C08 | N28 | 145.2° | 175.1° |
| C07 | C06 | C05 | H14 | 179.9° | 179.9° |
| C06 | C07 | C29 | H22 | 179.9° | 179.9° |
| C07 | C08 | C09 | N28 | 178.4° | 180.0° |
| C07 | C08 | C09 | C10 | 178.7° | 180.0° |
| C07 | C08 | N28 | C26 | 179.1° | 179.8° |
| C08 | C07 | C06 | H15 | 0.2° | 0.1° |
| C07 | C08 | C09 | H16 | 1.3° | 0.0° |
| C08 | C07 | C29 | H22 | 0.2° | 0.0° |
| C08 | C09 | C10 | H16 | 180.0° | 180.0° |
| C09 | C08 | N28 | C26 | 0.6° | 0.2° |
| C08 | C09 | C10 | N11 | 179.4° | 180.0° |
| C08 | C09 | C10 | N25 | 0.5° | 0.3° |
| N28 | C08 | C09 | C10 | 0.3° | 0.0° |
| C08 | N28 | C26 | N25 | 0.3° | 0.3° |
| C08 | N28 | C26 | N27 | 179.4° | 179.7° |
| N28 | C08 | C09 | H16 | 179.7° | 180.0° |
| C09 | C10 | N11 | C12 | 23.4° | 179.7° |
| C09 | C10 | N11 | N25 | 178.9° | 179.7° |
| C09 | C10 | N25 | C26 | 0.8° | 0.3° |
| C09 | C10 | N11 | C24 | 172.7° | 56.7° |
| N28 | C26 | N25 | C10 | 0.4° | 0.0° |
| N28 | C26 | N25 | N27 | 179.7° | 180.0° |
| N28 | C26 | N27 | H23 | 0.0° | 180.0° |
| N28 | C26 | N27 | H24 | 120.0° | 0.0° |
| N11 | C12 | C13 | H17 | 120.5° | 119.8° |
| N11 | C12 | C13 | H18 | 120.5° | 119.6° |
| C12 | N11 | C10 | C24 | 149.3° | 123.0° |
| C12 | N11 | C10 | N25 | 157.7° | 0.1° |
| N11 | C12 | C13 | C14 | 7.7° | 50.3° |
| C12 | N11 | C24 | C23 | 59.5° | 52.5° |
| N11 | C12 | C13 | H1 | 113.5° | 170.5° |
| N11 | C12 | C13 | H2 | 128.9° | 69.8° |
| C12 | N11 | C24 | H8 | 60.6° | 67.8° |
| C12 | N11 | C24 | H9 | 179.6° | 172.7° |
| N11 | C12 | H17 | H18 | 118.3° | 120.4° |
| C13 | C12 | N11 | C10 | 106.0° | 165.3° |
| C13 | C12 | N11 | C24 | 45.5° | 71.3° |
| C12 | C13 | C14 | H1 | 121.1° | 120.1° |
| C12 | C13 | C14 | H2 | 121.2° | 120.1° |
| C12 | C13 | C14 | C23 | 15.3° | 16.8° |
| C12 | C13 | C14 | C15 | 165.7° | 163.3° |
| C12 | C13 | H1 | H2 | 116.3° | 119.7° |
| C13 | C12 | H17 | H18 | 118.3° | 120.5° |
| N11 | C10 | N25 | C26 | 179.6° | 180.0° |
| C10 | N11 | C24 | C23 | 92.7° | 176.0° |
| C10 | N11 | C24 | H8 | 147.2° | 55.7° |
| C10 | N11 | C24 | H9 | 27.5° | 63.8° |
| N11 | C10 | C09 | H16 | 0.6° | 0.0° |
| C10 | N11 | C12 | H17 | 14.5° | 45.5° |
| C10 | N11 | C12 | H18 | 133.4° | 75.1° |
| C10 | N25 | C26 | N27 | 179.9° | 180.0° |
| N25 | C10 | N11 | C24 | 8.4° | 123.0° |
| N25 | C10 | C09 | H16 | 179.6° | 179.7° |
| N25 | C26 | N27 | H23 | 179.7° | 0.0° |
| N25 | C26 | N27 | H24 | 60.3° | 180.0° |
| C26 | N27 | H23 | H24 | 120.0° | 180.0° |
| N11 | C24 | C23 | H8 | 120.1° | 120.3° |
| N11 | C24 | C23 | H9 | 120.1° | 120.2° |
| N11 | C24 | C23 | C14 | 37.4° | 17.4° |
| N11 | C24 | C23 | C22 | 142.4° | 162.6° |
| N11 | C24 | H8 | H9 | 119.6° | 119.5° |
| C24 | N11 | C12 | H17 | 166.0° | 169.0° |
| C24 | N11 | C12 | H18 | 75.0° | 48.4° |
| C13 | C14 | C23 | C24 | 0.7° | 0.3° |
| C13 | C14 | C23 | C15 | 179.0° | 179.9° |
| C13 | C14 | C23 | C22 | 179.5° | 179.7° |
| C13 | C14 | C15 | C16 | 179.7° | 179.8° |
| C14 | C13 | H1 | H2 | 116.3° | 119.8° |
| C13 | C14 | C15 | H3 | 0.3° | 0.2° |
| C14 | C13 | C12 | H17 | 128.2° | 170.1° |
| C14 | C13 | C12 | H18 | 112.8° | 69.3° |
| C24 | C23 | C14 | C22 | 179.8° | 180.0° |
| C24 | C23 | C14 | C15 | 179.7° | 179.8° |
| C24 | C23 | C22 | C19 | 179.5° | 179.8° |
| C24 | C23 | C22 | H7 | 0.5° | 0.1° |
| C23 | C24 | H8 | H9 | 119.6° | 119.5° |
| C23 | C14 | C15 | C16 | 0.7° | 0.2° |
| C14 | C23 | C22 | C19 | 0.6° | 0.1° |
| C23 | C14 | C13 | H1 | 136.5° | 136.9° |
| C23 | C14 | C13 | H2 | 105.9° | 103.3° |
| C23 | C14 | C15 | H3 | 179.3° | 179.8° |
| C14 | C23 | C22 | H7 | 179.4° | 179.9° |
| C14 | C23 | C24 | H8 | 82.7° | 102.8° |
| C14 | C23 | C24 | H9 | 157.5° | 137.7° |
| C15 | C14 | C23 | C22 | 0.5° | 0.2° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C19 | 1.1° | 0.1° |
| C14 | C15 | C16 | O17 | 179.7° | 180.0° |
| C15 | C14 | C13 | H1 | 44.5° | 43.2° |
| C15 | C14 | C13 | H2 | 73.1° | 76.7° |
| C23 | C22 | C19 | H7 | 180.0° | 179.9° |
| C23 | C22 | C19 | C16 | 1.0° | 0.0° |
| C23 | C22 | C19 | O20 | 178.8° | 180.0° |
| C22 | C23 | C24 | H8 | 97.5° | 77.1° |
| C22 | C23 | C24 | H9 | 22.3° | 42.4° |
| C15 | C16 | C19 | C22 | 1.2° | 0.0° |
| C15 | C16 | C19 | O17 | 179.3° | 179.9° |
| C15 | C16 | O17 | C18 | 23.1° | 0.0° |
| C15 | C16 | C19 | O20 | 179.0° | 179.9° |
| C22 | C19 | C16 | O20 | 177.8° | 180.0° |
| C22 | C19 | C16 | O17 | 179.5° | 179.9° |
| C22 | C19 | O20 | C21 | 103.0° | 0.0° |
| C19 | C16 | O17 | C18 | 157.7° | 180.0° |
| C16 | C19 | O20 | C21 | 74.8° | 180.0° |
| C19 | C16 | C15 | H3 | 178.9° | 180.0° |
| C16 | C19 | C22 | H7 | 179.0° | 179.9° |
| O17 | C16 | C19 | O20 | 1.7° | 0.1° |
| O17 | C16 | C15 | H3 | 0.3° | 0.0° |
| C16 | O17 | C18 | H19 | 180.0° | 60.0° |
| C16 | O17 | C18 | H20 | 60.0° | 59.9° |
| C16 | O17 | C18 | H21 | 60.0° | 180.0° |
| O17 | C18 | H19 | H20 | 120.0° | 119.9° |
| O17 | C18 | H19 | H21 | 120.0° | 119.9° |
| O17 | C18 | H20 | H21 | 120.0° | 120.0° |
| C19 | O20 | C21 | H4 | 180.0° | 60.0° |
| C19 | O20 | C21 | H5 | 60.0° | 60.0° |
| C19 | O20 | C21 | H6 | 60.0° | 180.0° |
| O20 | C19 | C22 | H7 | 1.2° | 0.1° |
| O20 | C21 | H4 | H5 | 120.0° | 120.0° |
| O20 | C21 | H4 | H6 | 120.0° | 120.0° |
| O20 | C21 | H5 | H6 | 120.0° | 120.0° |
| H1 | C13 | C12 | H17 | 7.1° | 69.8° |
| H1 | C13 | C12 | H18 | 126.0° | 50.9° |
| H2 | C13 | C12 | H17 | 110.6° | 49.9° |
| H2 | C13 | C12 | H18 | 8.3° | 170.6° |
| H4 | C21 | H5 | H6 | 120.0° | 119.9° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H13 | C04 | C05 | H14 | 0.0° | 0.2° |
| H14 | C05 | C06 | H15 | 0.1° | 0.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.1° |
