3UK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | sing | 1.43Å | 1.44Å | |
| N32 | C31 | sing | 1.39Å | 1.46Å | |
| C30 | C31 | doub | 1.39Å | 1.42Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| O05 | P04 | doub | 1.48Å | 1.56Å | |
| C31 | C26 | sing | 1.40Å | 1.44Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.44Å | Aromatic |
| C23 | C08 | sing | 1.54Å | 1.47Å | |
| C23 | C21 | sing | 1.55Å | 1.45Å | |
| C07 | C08 | sing | 1.53Å | 1.50Å | |
| C07 | O06 | sing | 1.43Å | 1.44Å | |
| O03 | P04 | sing | 1.61Å | 1.59Å | |
| O03 | C02 | sing | 1.35Å | 1.42Å | |
| P04 | O06 | sing | 1.61Å | 1.60Å | |
| P04 | O25 | sing | 1.61Å | 1.52Å | |
| C26 | C02 | sing | 1.47Å | 1.57Å | |
| C26 | C27 | doub | 1.40Å | 1.37Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | O09 | sing | 1.44Å | 1.44Å | |
| C21 | O22 | sing | 1.43Å | 1.41Å | |
| C21 | C10 | sing | 1.55Å | 1.50Å | |
| C02 | O01 | doub | 1.22Å | 1.21Å | |
| O09 | C10 | sing | 1.44Å | 1.42Å | |
| C10 | N11 | sing | 1.47Å | 1.43Å | |
| C12 | N11 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | N13 | doub | 1.30Å | 1.36Å | Aromatic |
| N11 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| N13 | C14 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.46Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.36Å | Aromatic |
| C19 | N20 | sing | 1.38Å | 1.42Å | |
| C19 | N18 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N20 | H9 | sing | 0.97Å | 1.00Å | |
| N20 | H10 | sing | 0.97Å | 1.00Å | |
| O22 | H11 | sing | 0.97Å | 0.95Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| O24 | H13 | sing | 0.97Å | 0.95Å | |
| O25 | H14 | sing | 0.97Å | 0.95Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| N32 | H18 | sing | 0.97Å | 1.00Å | |
| N32 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | C08 | 110.5° | 110.5° |
| O24 | C23 | C21 | 110.0° | 110.5° |
| O24 | C23 | H12 | 111.2° | 110.6° |
| C23 | O24 | H13 | 109.5° | 113.9° |
| N32 | C31 | C30 | 119.8° | 120.2° |
| N32 | C31 | C26 | 120.1° | 120.2° |
| C31 | N32 | H18 | 109.5° | 120.0° |
| C31 | N32 | H19 | 109.5° | 120.0° |
| C31 | C30 | C29 | 119.8° | 120.1° |
| C30 | C31 | C26 | 120.0° | 119.6° |
| C31 | C30 | H17 | 120.1° | 120.0° |
| C30 | C29 | C28 | 120.1° | 120.4° |
| C30 | C29 | H16 | 119.9° | 119.7° |
| C29 | C30 | H17 | 120.1° | 120.0° |
| O05 | P04 | O03 | 109.2° | 109.4° |
| O05 | P04 | O06 | 107.9° | 109.5° |
| O05 | P04 | O25 | 108.4° | 109.5° |
| C31 | C26 | C02 | 119.6° | 120.2° |
| C31 | C26 | C27 | 120.1° | 119.6° |
| C29 | C28 | C27 | 120.2° | 120.4° |
| C29 | C28 | H4 | 119.9° | 119.8° |
| C28 | C29 | H16 | 120.0° | 119.8° |
| C08 | C23 | C21 | 103.1° | 104.2° |
| C23 | C08 | C07 | 110.7° | 110.0° |
| C23 | C08 | O09 | 106.1° | 107.3° |
| C23 | C08 | H7 | 110.0° | 110.0° |
| C08 | C23 | H12 | 110.7° | 110.5° |
| C23 | C21 | O22 | 109.7° | 110.9° |
| C23 | C21 | C10 | 104.1° | 102.1° |
| C23 | C21 | H3 | 111.1° | 111.0° |
| C21 | C23 | H12 | 111.0° | 110.5° |
| C08 | C07 | O06 | 107.9° | 109.5° |
| C07 | C08 | O09 | 110.2° | 109.9° |
| C08 | C07 | H5 | 109.9° | 109.4° |
| C08 | C07 | H6 | 109.9° | 109.5° |
| C07 | C08 | H7 | 109.6° | 109.8° |
| C07 | O06 | P04 | 119.8° | 123.0° |
| O06 | C07 | H5 | 109.9° | 109.5° |
| O06 | C07 | H6 | 109.9° | 109.5° |
| P04 | O03 | C02 | 120.9° | 117.0° |
| O03 | P04 | O06 | 111.8° | 109.5° |
| O03 | P04 | O25 | 109.4° | 109.5° |
| O03 | C02 | C26 | 118.5° | 120.0° |
| O03 | C02 | O01 | 119.9° | 120.0° |
| O06 | P04 | O25 | 110.0° | 109.5° |
| P04 | O25 | H14 | 109.5° | 113.9° |
| C02 | C26 | C27 | 120.3° | 120.2° |
| C26 | C02 | O01 | 119.6° | 120.0° |
| C26 | C27 | C28 | 119.7° | 119.9° |
| C26 | C27 | H15 | 120.2° | 120.1° |
| C27 | C28 | H4 | 119.9° | 119.8° |
| C28 | C27 | H15 | 120.1° | 120.1° |
| C08 | O09 | C10 | 107.4° | 107.0° |
| O09 | C08 | H7 | 110.4° | 109.9° |
| O22 | C21 | C10 | 109.5° | 110.9° |
| O22 | C21 | H3 | 111.8° | 110.8° |
| C21 | O22 | H11 | 109.5° | 114.0° |
| C21 | C10 | O09 | 106.9° | 103.6° |
| C21 | C10 | N11 | 110.5° | 110.6° |
| C21 | C10 | H1 | 109.1° | 110.6° |
| C10 | C21 | H3 | 110.4° | 110.9° |
| O09 | C10 | N11 | 109.8° | 110.6° |
| O09 | C10 | H1 | 110.2° | 110.6° |
| C10 | N11 | C12 | 125.6° | 126.3° |
| C10 | N11 | C15 | 125.3° | 126.3° |
| N11 | C10 | H1 | 110.2° | 110.5° |
| N11 | C12 | N13 | 108.4° | 110.0° |
| C12 | N11 | C15 | 109.2° | 107.4° |
| N11 | C12 | H8 | 125.8° | 124.9° |
| C12 | N13 | C14 | 108.5° | 109.4° |
| N13 | C12 | H8 | 125.8° | 125.1° |
| N11 | C15 | C14 | 106.4° | 106.0° |
| N11 | C15 | N16 | 133.8° | 134.9° |
| N13 | C14 | C15 | 107.6° | 107.1° |
| N13 | C14 | C19 | 135.5° | 134.7° |
| C14 | C15 | N16 | 119.8° | 119.1° |
| C15 | C14 | C19 | 116.9° | 118.2° |
| C15 | N16 | C17 | 120.4° | 120.6° |
| C14 | C19 | N20 | 120.0° | 120.7° |
| C14 | C19 | N18 | 119.6° | 118.5° |
| N16 | C17 | N18 | 122.6° | 122.5° |
| N16 | C17 | H2 | 118.7° | 118.7° |
| N20 | C19 | N18 | 120.4° | 120.8° |
| C19 | N20 | H9 | 109.5° | 120.0° |
| C19 | N20 | H10 | 109.5° | 119.9° |
| C19 | N18 | C17 | 120.7° | 121.1° |
| N18 | C17 | H2 | 118.7° | 118.7° |
| H5 | C07 | H6 | 109.5° | 109.4° |
| H9 | N20 | H10 | 109.5° | 120.0° |
| H18 | N32 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | C08 | C21 | 117.6° | 118.7° |
| O24 | C23 | C08 | H12 | 123.6° | 122.7° |
| O24 | C23 | C21 | H12 | 123.5° | 122.7° |
| O24 | C23 | C08 | C07 | 88.9° | 119.8° |
| O24 | C23 | C08 | O09 | 151.7° | 120.7° |
| O24 | C23 | C21 | O22 | 34.3° | 20.3° |
| O24 | C23 | C21 | C10 | 151.4° | 97.9° |
| O24 | C23 | C21 | H3 | 89.8° | 143.9° |
| O24 | C23 | C08 | H7 | 32.3° | 1.2° |
| N32 | C31 | C30 | C26 | 179.7° | 180.0° |
| N32 | C31 | C30 | C29 | 179.9° | 180.0° |
| N32 | C31 | C26 | C02 | 0.1° | 0.0° |
| N32 | C31 | C26 | C27 | 179.9° | 179.8° |
| N32 | C31 | C30 | H17 | 0.0° | 0.1° |
| C31 | N32 | H18 | H19 | 120.0° | 179.9° |
| C31 | C30 | C29 | H17 | 180.0° | 179.9° |
| C31 | C30 | C29 | C28 | 0.1° | 0.2° |
| C30 | C31 | C26 | C02 | 179.8° | 180.0° |
| C30 | C31 | C26 | C27 | 0.2° | 0.3° |
| C31 | C30 | C29 | H16 | 179.9° | 180.0° |
| C30 | C31 | N32 | H18 | 180.0° | 5.6° |
| C30 | C31 | N32 | H19 | 60.0° | 174.5° |
| C29 | C30 | C31 | C26 | 0.3° | 0.1° |
| C30 | C29 | C28 | H16 | 180.0° | 179.8° |
| C30 | C29 | C28 | C27 | 0.1° | 0.2° |
| C30 | C29 | C28 | H4 | 179.9° | 179.7° |
| O05 | P04 | O06 | C07 | 90.4° | 55.0° |
| O05 | P04 | O03 | O06 | 119.4° | 120.0° |
| O05 | P04 | O03 | O25 | 118.6° | 120.0° |
| O05 | P04 | O03 | C02 | 174.7° | 55.0° |
| O05 | P04 | O06 | O25 | 118.1° | 120.0° |
| O05 | P04 | O25 | H14 | 0.0° | 180.0° |
| C31 | C26 | C02 | O03 | 26.2° | 173.8° |
| C31 | C26 | C02 | C27 | 180.0° | 179.7° |
| C31 | C26 | C27 | C28 | 0.0° | 0.2° |
| C31 | C26 | C02 | O01 | 137.8° | 6.2° |
| C31 | C26 | C27 | H15 | 180.0° | 179.7° |
| C26 | C31 | C30 | H17 | 179.7° | 180.0° |
| C26 | C31 | N32 | H18 | 0.3° | 174.5° |
| C26 | C31 | N32 | H19 | 119.7° | 5.5° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C29 | C28 | C27 | H4 | 180.0° | 179.9° |
| C29 | C28 | C27 | H15 | 179.9° | 180.0° |
| C28 | C29 | C30 | H17 | 179.9° | 179.7° |
| C08 | C23 | C21 | H12 | 118.6° | 118.7° |
| C23 | C08 | C07 | O09 | 117.0° | 117.9° |
| C23 | C08 | C07 | H7 | 121.4° | 121.1° |
| C23 | C08 | C07 | O06 | 171.3° | 175.7° |
| C23 | C08 | O09 | H7 | 119.1° | 119.5° |
| C08 | C23 | C21 | O22 | 83.5° | 139.0° |
| C08 | C23 | C21 | C10 | 33.6° | 20.8° |
| C23 | C08 | O09 | C10 | 20.7° | 26.4° |
| C08 | C23 | C21 | H3 | 152.4° | 97.4° |
| C23 | C08 | C07 | H5 | 51.5° | 64.3° |
| C23 | C08 | C07 | H6 | 69.0° | 55.6° |
| C08 | C23 | O24 | H13 | 180.0° | 180.0° |
| C21 | C23 | C08 | C07 | 153.6° | 121.5° |
| C21 | C23 | C08 | O09 | 34.1° | 2.0° |
| C23 | C21 | O22 | C10 | 113.6° | 112.7° |
| C23 | C21 | O22 | H3 | 123.7° | 123.7° |
| C23 | C21 | C10 | H3 | 119.3° | 118.2° |
| C23 | C21 | C10 | O09 | 21.8° | 37.0° |
| C23 | C21 | C10 | N11 | 97.7° | 155.5° |
| C23 | C21 | C10 | H1 | 141.0° | 81.7° |
| C21 | C23 | C08 | H7 | 85.2° | 117.5° |
| C23 | C21 | O22 | H11 | 180.0° | 67.3° |
| C21 | C23 | O24 | H13 | 66.8° | 65.2° |
| C08 | C07 | O06 | H5 | 119.7° | 120.0° |
| C08 | C07 | O06 | H6 | 119.8° | 120.1° |
| C08 | C07 | O06 | P04 | 166.5° | 180.0° |
| C07 | C08 | O09 | H7 | 121.1° | 120.9° |
| C07 | C08 | O09 | C10 | 140.5° | 146.0° |
| C08 | C07 | H5 | H6 | 120.7° | 120.0° |
| C07 | C08 | C23 | H12 | 34.8° | 2.9° |
| C07 | O06 | P04 | O03 | 29.8° | 175.0° |
| C07 | O06 | P04 | O25 | 151.5° | 65.0° |
| O06 | C07 | C08 | O09 | 71.7° | 66.4° |
| O06 | C07 | H5 | H6 | 120.8° | 120.0° |
| O06 | C07 | C08 | H7 | 49.8° | 54.5° |
| O03 | P04 | O06 | O25 | 121.7° | 120.0° |
| P04 | O03 | C02 | C26 | 179.9° | 180.0° |
| P04 | O03 | C02 | O01 | 16.2° | 0.0° |
| O03 | P04 | O25 | H14 | 119.1° | 60.1° |
| C02 | O03 | P04 | O06 | 55.3° | 175.0° |
| C02 | O03 | P04 | O25 | 66.7° | 64.9° |
| O03 | C02 | C26 | O01 | 164.0° | 180.0° |
| O03 | C02 | C26 | C27 | 153.8° | 5.9° |
| P04 | O06 | C07 | H5 | 73.8° | 60.0° |
| P04 | O06 | C07 | H6 | 46.7° | 60.0° |
| O06 | P04 | O25 | H14 | 117.8° | 60.0° |
| C02 | C26 | C27 | C28 | 180.0° | 180.0° |
| C02 | C26 | C27 | H15 | 0.0° | 0.0° |
| C26 | C27 | C28 | H15 | 180.0° | 180.0° |
| C27 | C26 | C02 | O01 | 42.2° | 174.1° |
| C26 | C27 | C28 | H4 | 179.9° | 179.9° |
| C27 | C28 | C29 | H16 | 179.9° | 179.9° |
| C08 | O09 | C10 | C21 | 0.6° | 40.0° |
| C08 | O09 | C10 | N11 | 119.3° | 158.5° |
| C08 | O09 | C10 | H1 | 119.1° | 78.6° |
| O09 | C08 | C07 | H5 | 168.5° | 53.6° |
| O09 | C08 | C07 | H6 | 48.0° | 173.5° |
| O09 | C08 | C23 | H12 | 84.7° | 116.6° |
| O22 | C21 | C10 | H3 | 123.5° | 123.6° |
| O22 | C21 | C10 | O09 | 95.4° | 155.1° |
| O22 | C21 | C10 | N11 | 145.1° | 86.3° |
| O22 | C21 | C10 | H1 | 23.8° | 36.5° |
| O22 | C21 | C23 | H12 | 157.8° | 102.3° |
| C21 | C10 | O09 | N11 | 119.9° | 118.5° |
| C21 | C10 | O09 | H1 | 118.5° | 118.6° |
| C21 | C10 | N11 | H1 | 120.7° | 122.9° |
| C21 | C10 | N11 | C12 | 108.8° | 92.9° |
| C21 | C10 | N11 | C15 | 71.5° | 87.2° |
| C10 | C21 | O22 | H11 | 66.4° | 180.0° |
| C10 | C21 | C23 | H12 | 85.0° | 139.5° |
| O09 | C10 | N11 | H1 | 121.6° | 122.9° |
| O09 | C10 | N11 | C12 | 8.9° | 21.3° |
| O09 | C10 | N11 | C15 | 170.7° | 158.6° |
| O09 | C10 | C21 | H3 | 141.1° | 81.3° |
| C10 | O09 | C08 | H7 | 98.4° | 93.1° |
| C10 | N11 | C12 | C15 | 179.7° | 179.9° |
| C10 | N11 | C12 | N13 | 179.6° | 179.9° |
| C10 | N11 | C15 | C14 | 179.6° | 179.9° |
| C10 | N11 | C15 | N16 | 0.4° | 0.4° |
| N11 | C10 | C21 | H3 | 21.6° | 37.3° |
| C10 | N11 | C12 | H8 | 0.4° | 0.0° |
| N11 | C12 | N13 | H8 | 180.0° | 180.0° |
| N11 | C12 | N13 | C14 | 0.0° | 0.0° |
| C12 | N11 | C15 | C14 | 0.0° | 0.0° |
| C12 | N11 | C15 | N16 | 179.9° | 179.7° |
| C12 | N11 | C10 | H1 | 130.5° | 144.2° |
| N13 | C12 | N11 | C15 | 0.0° | 0.0° |
| C12 | N13 | C14 | C15 | 0.0° | 0.0° |
| C12 | N13 | C14 | C19 | 179.8° | 179.7° |
| N11 | C15 | C14 | N13 | 0.0° | 0.0° |
| N11 | C15 | C14 | N16 | 180.0° | 179.7° |
| N11 | C15 | C14 | C19 | 179.9° | 179.7° |
| N11 | C15 | N16 | C17 | 179.9° | 179.7° |
| C15 | N11 | C10 | H1 | 49.1° | 35.7° |
| C15 | N11 | C12 | H8 | 180.0° | 180.0° |
| N13 | C14 | C15 | C19 | 179.9° | 179.7° |
| N13 | C14 | C15 | N16 | 179.9° | 179.7° |
| N13 | C14 | C19 | N20 | 0.1° | 0.4° |
| N13 | C14 | C19 | N18 | 179.9° | 179.7° |
| C14 | N13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | N20 | 179.9° | 180.0° |
| C15 | C14 | C19 | N18 | 0.1° | 0.0° |
| N16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C15 | N16 | C17 | N18 | 0.0° | 0.0° |
| C15 | N16 | C17 | H2 | 180.0° | 180.0° |
| C14 | C19 | N20 | N18 | 180.0° | 180.0° |
| C14 | C19 | N18 | C17 | 0.1° | 0.0° |
| C14 | C19 | N20 | H9 | 180.0° | 0.0° |
| C14 | C19 | N20 | H10 | 60.0° | 180.0° |
| N16 | C17 | N18 | C19 | 0.1° | 0.0° |
| N16 | C17 | N18 | H2 | 180.0° | 179.9° |
| N20 | C19 | N18 | C17 | 179.9° | 180.0° |
| C19 | N20 | H9 | H10 | 120.0° | 180.0° |
| C19 | N18 | C17 | H2 | 180.0° | 179.9° |
| N18 | C19 | N20 | H9 | 0.0° | 179.9° |
| N18 | C19 | N20 | H10 | 120.0° | 0.0° |
| H1 | C10 | C21 | H3 | 99.7° | 160.1° |
| H3 | C21 | O22 | H11 | 56.3° | 56.4° |
| H3 | C21 | C23 | H12 | 33.7° | 21.3° |
| H4 | C28 | C27 | H15 | 0.2° | 0.1° |
| H4 | C28 | C29 | H16 | 0.1° | 0.1° |
| H5 | C07 | C08 | H7 | 69.9° | 174.5° |
| H6 | C07 | C08 | H7 | 169.6° | 65.5° |
| H7 | C08 | C23 | H12 | 156.0° | 123.9° |
| H12 | C23 | O24 | H13 | 56.6° | 57.4° |
| H16 | C29 | C30 | H17 | 0.1° | 0.1° |
