BUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C1 | sing | 1.89Å | 1.57Å | |
| C1 | C2 | doub | 1.35Å | 1.50Å | |
| C1 | C4 | sing | 1.42Å | 1.51Å | |
| N1 | C3 | sing | 1.35Å | 1.50Å | |
| N1 | C4 | sing | 1.35Å | 1.47Å | |
| O1 | C4 | doub | 1.22Å | 1.40Å | |
| P1 | O6 | sing | 1.61Å | 1.66Å | |
| P1 | O7 | sing | 1.61Å | 1.66Å | |
| P1 | O8 | sing | 1.61Å | 1.65Å | |
| P1 | O9 | doub | 1.48Å | 1.46Å | |
| C2 | N2 | sing | 1.37Å | 1.47Å | |
| N2 | C3 | sing | 1.35Å | 1.52Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| O2 | C3 | doub | 1.22Å | 1.40Å | |
| P2 | O7 | sing | 1.61Å | 1.66Å | |
| P2 | O10 | sing | 1.61Å | 1.66Å | |
| P2 | O11 | sing | 1.61Å | 1.66Å | |
| P2 | O12 | doub | 1.48Å | 1.46Å | |
| O3 | C7 | sing | 1.44Å | 1.46Å | |
| O3 | C8 | sing | 1.44Å | 1.46Å | |
| P3 | O10 | sing | 1.61Å | 1.66Å | |
| P3 | O13 | sing | 1.61Å | 1.65Å | |
| P3 | O14 | sing | 1.61Å | 1.65Å | |
| P3 | O15 | doub | 1.48Å | 1.46Å | |
| O4 | C6 | sing | 1.43Å | 1.41Å | |
| C5 | O5 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.55Å | 1.51Å | |
| C5 | C8 | sing | 1.54Å | 1.53Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| O6 | C9 | sing | 1.43Å | 1.41Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C1 | C2 | 120.0° | 120.5° |
| BR | C1 | C4 | 120.2° | 120.5° |
| C2 | C1 | C4 | 119.8° | 119.1° |
| C1 | C2 | N2 | 120.2° | 119.7° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C1 | C4 | N1 | 120.1° | 119.4° |
| C1 | C4 | O1 | 120.1° | 120.3° |
| C3 | N1 | C4 | 120.1° | 120.3° |
| N1 | C3 | N2 | 120.0° | 120.9° |
| N1 | C3 | O2 | 119.6° | 119.5° |
| C3 | N1 | HN1 | 119.9° | 119.8° |
| N1 | C4 | O1 | 119.8° | 120.3° |
| C4 | N1 | HN1 | 120.0° | 119.8° |
| O6 | P1 | O7 | 109.9° | 109.5° |
| O6 | P1 | O8 | 109.1° | 109.5° |
| O6 | P1 | O9 | 109.5° | 109.5° |
| P1 | O6 | C9 | 121.5° | 123.0° |
| O7 | P1 | O8 | 108.7° | 109.5° |
| O7 | P1 | O9 | 110.6° | 109.5° |
| P1 | O7 | P2 | 123.2° | 134.0° |
| O8 | P1 | O9 | 108.9° | 109.4° |
| P1 | O8 | HO8 | 109.5° | 114.0° |
| C2 | N2 | C3 | 119.7° | 120.6° |
| C2 | N2 | C7 | 120.9° | 119.7° |
| N2 | C2 | H2 | 119.9° | 120.2° |
| C3 | N2 | C7 | 119.4° | 119.7° |
| N2 | C3 | O2 | 120.4° | 119.6° |
| N2 | C7 | O3 | 110.1° | 110.7° |
| N2 | C7 | C6 | 113.0° | 110.6° |
| N2 | C7 | H7 | 106.2° | 110.5° |
| O7 | P2 | O10 | 110.7° | 109.4° |
| O7 | P2 | O11 | 110.0° | 109.4° |
| O7 | P2 | O12 | 108.7° | 109.5° |
| O10 | P2 | O11 | 109.6° | 109.4° |
| O10 | P2 | O12 | 109.4° | 109.5° |
| P2 | O10 | P3 | 121.9° | 134.0° |
| O11 | P2 | O12 | 108.4° | 109.5° |
| P2 | O11 | HO11 | 109.5° | 114.0° |
| C7 | O3 | C8 | 108.5° | 107.0° |
| O3 | C7 | C6 | 108.1° | 103.5° |
| O3 | C7 | H7 | 111.3° | 110.7° |
| O3 | C8 | C5 | 106.8° | 107.3° |
| O3 | C8 | C9 | 110.3° | 109.8° |
| O3 | C8 | H8 | 111.1° | 109.9° |
| O10 | P3 | O13 | 109.0° | 109.5° |
| O10 | P3 | O14 | 110.4° | 109.4° |
| O10 | P3 | O15 | 109.5° | 109.5° |
| O13 | P3 | O14 | 109.5° | 109.5° |
| O13 | P3 | O15 | 109.1° | 109.5° |
| P3 | O13 | HO13 | 109.5° | 114.0° |
| O14 | P3 | O15 | 109.2° | 109.5° |
| P3 | O14 | HO14 | 109.5° | 114.0° |
| O4 | C6 | C5 | 111.7° | 110.9° |
| O4 | C6 | C7 | 110.2° | 110.9° |
| C6 | O4 | HO4 | 109.5° | 114.1° |
| O4 | C6 | H6 | 106.4° | 110.8° |
| O5 | C5 | C6 | 112.1° | 110.5° |
| O5 | C5 | C8 | 110.5° | 110.4° |
| O5 | C5 | H5 | 105.7° | 110.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C6 | C5 | C8 | 105.3° | 104.2° |
| C5 | C6 | C7 | 105.8° | 102.1° |
| C6 | C5 | H5 | 110.9° | 110.5° |
| C5 | C6 | H6 | 110.6° | 110.9° |
| C5 | C8 | C9 | 110.5° | 109.9° |
| C8 | C5 | H5 | 112.5° | 110.6° |
| C5 | C8 | H8 | 110.8° | 109.9° |
| C7 | C6 | H6 | 112.2° | 110.9° |
| C6 | C7 | H7 | 108.2° | 110.7° |
| O6 | C9 | C8 | 110.2° | 109.5° |
| O6 | C9 | H9 | 109.2° | 109.4° |
| O6 | C9 | H9A | 109.2° | 109.4° |
| C9 | C8 | H8 | 107.3° | 110.0° |
| C8 | C9 | H9 | 109.3° | 109.5° |
| C8 | C9 | H9A | 109.2° | 109.5° |
| H9 | C9 | H9A | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C1 | C2 | C4 | 179.9° | 179.8° |
| BR | C1 | C4 | N1 | 180.0° | 179.8° |
| BR | C1 | C4 | O1 | 0.1° | 0.0° |
| BR | C1 | C2 | N2 | 179.8° | 180.0° |
| BR | C1 | C2 | H2 | 0.3° | 0.0° |
| C2 | C1 | C4 | N1 | 0.1° | 0.5° |
| C2 | C1 | C4 | O1 | 180.0° | 179.7° |
| C1 | C2 | N2 | H2 | 180.0° | 180.0° |
| C1 | C2 | N2 | C3 | 0.5° | 0.0° |
| C1 | C2 | N2 | C7 | 179.7° | 180.0° |
| C1 | C4 | N1 | C3 | 0.0° | 0.5° |
| C1 | C4 | N1 | O1 | 179.9° | 179.8° |
| C4 | C1 | C2 | N2 | 0.3° | 0.2° |
| C1 | C4 | N1 | HN1 | 180.0° | 179.8° |
| C4 | C1 | C2 | H2 | 179.7° | 179.8° |
| C3 | N1 | C4 | HN1 | 180.0° | 179.7° |
| C3 | N1 | C4 | O1 | 179.9° | 179.7° |
| N1 | C3 | N2 | C2 | 0.4° | 0.0° |
| N1 | C3 | N2 | O2 | 179.8° | 179.7° |
| N1 | C3 | N2 | C7 | 179.7° | 179.9° |
| C4 | N1 | C3 | N2 | 0.2° | 0.3° |
| C4 | N1 | C3 | O2 | 180.0° | 180.0° |
| O1 | C4 | N1 | HN1 | 0.0° | 0.0° |
| O6 | P1 | O7 | O8 | 119.4° | 120.0° |
| O6 | P1 | O7 | O9 | 121.1° | 120.0° |
| O6 | P1 | O8 | O9 | 119.5° | 120.0° |
| O6 | P1 | O7 | P2 | 99.0° | 164.9° |
| P1 | O6 | C9 | C8 | 120.5° | 180.0° |
| O6 | P1 | O8 | HO8 | 119.5° | 60.1° |
| P1 | O6 | C9 | H9 | 119.4° | 60.0° |
| P1 | O6 | C9 | H9A | 0.5° | 60.0° |
| O7 | P1 | O8 | O9 | 120.6° | 120.0° |
| P1 | O7 | P2 | O10 | 52.6° | 160.0° |
| P1 | O7 | P2 | O11 | 68.7° | 80.1° |
| P1 | O7 | P2 | O12 | 172.8° | 40.0° |
| O7 | P1 | O6 | C9 | 67.2° | 175.0° |
| O7 | P1 | O8 | HO8 | 120.6° | 60.0° |
| O8 | P1 | O7 | P2 | 141.6° | 75.0° |
| O8 | P1 | O6 | C9 | 173.6° | 64.9° |
| O9 | P1 | O7 | P2 | 22.1° | 44.9° |
| O9 | P1 | O6 | C9 | 54.5° | 55.0° |
| O9 | P1 | O8 | HO8 | 0.0° | 179.9° |
| C2 | N2 | C3 | C7 | 179.3° | 179.9° |
| C2 | N2 | C3 | O2 | 179.8° | 179.7° |
| C2 | N2 | C7 | O3 | 63.6° | 126.4° |
| C2 | N2 | C7 | C6 | 57.4° | 119.5° |
| C2 | N2 | C7 | H7 | 175.9° | 3.5° |
| C3 | N2 | C7 | O3 | 115.6° | 53.5° |
| C3 | N2 | C7 | C6 | 123.4° | 60.6° |
| N2 | C3 | N1 | HN1 | 179.8° | 180.0° |
| C3 | N2 | C2 | H2 | 179.5° | 180.0° |
| C3 | N2 | C7 | H7 | 4.9° | 176.4° |
| C7 | N2 | C3 | O2 | 0.5° | 0.2° |
| N2 | C7 | O3 | C6 | 123.9° | 118.5° |
| N2 | C7 | O3 | H7 | 117.4° | 122.9° |
| N2 | C7 | O3 | C8 | 134.6° | 158.6° |
| N2 | C7 | C6 | O4 | 121.4° | 86.3° |
| N2 | C7 | C6 | C5 | 117.6° | 155.6° |
| N2 | C7 | C6 | H7 | 117.3° | 122.9° |
| C7 | N2 | C2 | H2 | 0.3° | 0.1° |
| N2 | C7 | C6 | H6 | 3.1° | 37.3° |
| O2 | C3 | N1 | HN1 | 0.0° | 0.3° |
| O7 | P2 | O10 | O11 | 121.5° | 119.9° |
| O7 | P2 | O10 | O12 | 119.7° | 120.0° |
| O7 | P2 | O11 | O12 | 118.7° | 120.0° |
| O7 | P2 | O10 | P3 | 82.5° | 165.0° |
| O7 | P2 | O11 | HO11 | 118.6° | 59.9° |
| O10 | P2 | O11 | O12 | 119.4° | 120.0° |
| P2 | O10 | P3 | O13 | 112.0° | 80.0° |
| P2 | O10 | P3 | O14 | 8.3° | 160.0° |
| P2 | O10 | P3 | O15 | 128.6° | 40.0° |
| O10 | P2 | O11 | HO11 | 119.4° | 60.0° |
| O11 | P2 | O10 | P3 | 156.0° | 75.0° |
| O12 | P2 | O10 | P3 | 37.2° | 45.0° |
| O12 | P2 | O11 | HO11 | 0.0° | 180.0° |
| O3 | C7 | C6 | O4 | 116.5° | 155.2° |
| O3 | C7 | C6 | C5 | 4.5° | 37.0° |
| C7 | O3 | C8 | C5 | 21.5° | 26.6° |
| O3 | C7 | C6 | H7 | 120.6° | 118.6° |
| C7 | O3 | C8 | C9 | 141.6° | 145.9° |
| O3 | C7 | C6 | H6 | 125.2° | 81.2° |
| C7 | O3 | C8 | H8 | 99.5° | 92.9° |
| O3 | C8 | C5 | O5 | 145.1° | 120.7° |
| O3 | C8 | C5 | C6 | 23.8° | 2.0° |
| O3 | C8 | C5 | C9 | 120.0° | 119.4° |
| O3 | C8 | C5 | H8 | 121.1° | 119.4° |
| C8 | O3 | C7 | C6 | 10.7° | 40.1° |
| O3 | C8 | C9 | O6 | 28.2° | 66.5° |
| O3 | C8 | C9 | H8 | 121.2° | 121.1° |
| O3 | C8 | C5 | H5 | 97.1° | 116.7° |
| C8 | O3 | C7 | H7 | 108.0° | 78.6° |
| O3 | C8 | C9 | H9 | 91.8° | 53.5° |
| O3 | C8 | C9 | H9A | 148.2° | 173.6° |
| O10 | P3 | O13 | O14 | 120.9° | 120.0° |
| O10 | P3 | O13 | O15 | 119.6° | 120.0° |
| O10 | P3 | O14 | O15 | 120.5° | 120.0° |
| O10 | P3 | O13 | HO13 | 119.6° | 60.0° |
| O10 | P3 | O14 | HO14 | 120.4° | 179.9° |
| O13 | P3 | O14 | O15 | 119.5° | 120.0° |
| O13 | P3 | O14 | HO14 | 119.5° | 60.0° |
| O14 | P3 | O13 | HO13 | 119.5° | 60.0° |
| O15 | P3 | O13 | HO13 | 0.0° | 180.0° |
| O15 | P3 | O14 | HO14 | 0.0° | 60.1° |
| O4 | C6 | C5 | O5 | 17.3° | 20.4° |
| O4 | C6 | C5 | C7 | 119.9° | 118.2° |
| O4 | C6 | C5 | H6 | 118.3° | 123.6° |
| O4 | C6 | C5 | C8 | 103.0° | 139.1° |
| O4 | C6 | C7 | H6 | 118.3° | 123.6° |
| O4 | C6 | C5 | H5 | 135.1° | 102.1° |
| O4 | C6 | C7 | H7 | 4.1° | 36.6° |
| O5 | C5 | C6 | C8 | 120.2° | 118.6° |
| O5 | C5 | C6 | H5 | 117.9° | 122.6° |
| O5 | C5 | C8 | H5 | 117.8° | 122.6° |
| O5 | C5 | C6 | C7 | 137.2° | 97.8° |
| O5 | C5 | C8 | C9 | 94.9° | 119.9° |
| O5 | C5 | C6 | H6 | 101.0° | 144.0° |
| O5 | C5 | C8 | H8 | 23.9° | 1.3° |
| C6 | C5 | C8 | H5 | 120.9° | 118.7° |
| C5 | C6 | C7 | H6 | 120.8° | 118.2° |
| C6 | C5 | C8 | C9 | 143.8° | 121.4° |
| C5 | C6 | O4 | HO4 | 180.0° | 61.4° |
| C6 | C5 | O5 | HO5 | 180.0° | 61.5° |
| C5 | C6 | C7 | H7 | 125.1° | 81.6° |
| C6 | C5 | C8 | H8 | 97.3° | 117.4° |
| C8 | C5 | C6 | C7 | 17.0° | 20.9° |
| C5 | C8 | C9 | O6 | 146.0° | 175.7° |
| C5 | C8 | C9 | H8 | 121.0° | 121.2° |
| C8 | C5 | O5 | HO5 | 62.8° | 176.2° |
| C8 | C5 | C6 | H6 | 138.7° | 97.3° |
| C5 | C8 | C9 | H9 | 26.0° | 64.3° |
| C5 | C8 | C9 | H9A | 94.0° | 55.8° |
| C7 | C6 | O4 | HO4 | 62.6° | 174.1° |
| C7 | C6 | C5 | H5 | 104.9° | 139.7° |
| O6 | C9 | C8 | H9 | 120.0° | 120.0° |
| O6 | C9 | C8 | H9A | 120.0° | 119.9° |
| O6 | C9 | C8 | H8 | 93.0° | 54.6° |
| O6 | C9 | H9 | H9A | 119.7° | 119.9° |
| C9 | C8 | C5 | H5 | 22.9° | 2.7° |
| C8 | C9 | H9 | H9A | 119.7° | 120.0° |
| HO4 | O4 | C6 | H6 | 59.2° | 62.2° |
| H5 | C5 | O5 | HO5 | 59.1° | 61.1° |
| H5 | C5 | C6 | H6 | 16.8° | 21.4° |
| H5 | C5 | C8 | H8 | 141.8° | 123.9° |
| H6 | C6 | C7 | H7 | 114.2° | 160.2° |
| H8 | C8 | C9 | H9 | 147.0° | 174.6° |
| H8 | C8 | C9 | H9A | 27.0° | 65.4° |
