BUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | N1 | doub | 1.22Å | 1.21Å | |
| O4 | N1 | sing | 1.22Å | 1.26Å | |
| N1 | C15 | sing | 1.48Å | 1.42Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C9 | sing | 1.43Å | 1.39Å | |
| O3 | C7 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C6 | sing | 1.36Å | 1.35Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O1 | C | doub | 1.21Å | 1.28Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | N1 | O4 | 120.7° | 120.0° |
| O5 | N1 | C15 | 118.7° | 120.0° |
| O4 | N1 | C15 | 120.7° | 120.0° |
| N1 | C15 | C14 | 119.2° | 120.0° |
| N1 | C15 | C10 | 121.9° | 120.0° |
| C14 | C15 | C10 | 118.8° | 120.0° |
| C15 | C14 | C13 | 120.8° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C15 | C10 | C9 | 122.6° | 120.0° |
| C15 | C10 | C11 | 120.4° | 120.0° |
| C9 | O3 | C7 | 126.4° | 117.0° |
| O3 | C9 | C10 | 111.9° | 109.4° |
| O3 | C9 | H92 | 108.9° | 109.5° |
| O3 | C9 | H91 | 108.9° | 109.5° |
| O3 | C7 | C6 | 125.8° | 120.0° |
| O3 | C7 | C8 | 114.7° | 120.1° |
| C9 | C10 | C11 | 117.0° | 120.0° |
| C10 | C9 | H92 | 108.8° | 109.5° |
| C10 | C9 | H91 | 108.9° | 109.5° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.4° | 119.9° |
| C7 | C6 | O2 | 121.3° | 120.1° |
| C7 | C6 | C5 | 120.4° | 119.8° |
| C7 | C8 | C3 | 121.1° | 120.0° |
| C7 | C8 | H8 | 119.5° | 120.0° |
| O2 | C6 | C5 | 118.2° | 120.1° |
| C6 | O2 | HO2 | 109.5° | 114.0° |
| C6 | C5 | C4 | 119.4° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C8 | C3 | C2 | 113.8° | 119.9° |
| C8 | C3 | C4 | 120.0° | 120.1° |
| C3 | C8 | H8 | 119.5° | 120.0° |
| C13 | C12 | C11 | 119.0° | 120.0° |
| C13 | C12 | H12 | 120.5° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| C2 | C3 | C4 | 126.1° | 120.0° |
| C3 | C2 | C1 | 114.1° | 109.5° |
| C3 | C2 | H22 | 108.3° | 109.4° |
| C3 | C2 | H21 | 108.3° | 109.5° |
| C3 | C4 | C5 | 119.7° | 120.2° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C2 | C1 | C | 110.9° | 109.5° |
| C2 | C1 | N | 110.1° | 109.5° |
| C2 | C1 | H1 | 108.3° | 109.5° |
| C1 | C2 | H22 | 108.3° | 109.5° |
| C1 | C2 | H21 | 108.3° | 109.5° |
| O1 | C | C1 | 120.7° | 120.0° |
| O1 | C | O | 124.7° | 120.0° |
| C | C1 | N | 110.0° | 109.4° |
| C1 | C | O | 114.6° | 120.0° |
| C | C1 | H1 | 108.5° | 109.5° |
| N | C1 | H1 | 109.1° | 109.5° |
| C1 | N | HN1 | 109.5° | 111.0° |
| C1 | N | HN2 | 109.5° | 111.0° |
| C | O | H2 | 109.5° | 117.0° |
| HN1 | N | HN2 | 109.5° | 111.0° |
| H22 | C2 | H21 | 109.5° | 109.4° |
| H92 | C9 | H91 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | N1 | O4 | C15 | 178.6° | 180.0° |
| O5 | N1 | C15 | C14 | 86.9° | 180.0° |
| O5 | N1 | C15 | C10 | 94.8° | 0.1° |
| O4 | N1 | C15 | C14 | 91.6° | 0.0° |
| O4 | N1 | C15 | C10 | 86.6° | 179.9° |
| N1 | C15 | C14 | C10 | 178.3° | 179.9° |
| N1 | C15 | C10 | C9 | 4.1° | 0.1° |
| N1 | C15 | C14 | C13 | 177.0° | 180.0° |
| N1 | C15 | C10 | C11 | 177.2° | 179.7° |
| N1 | C15 | C14 | H14 | 3.0° | 0.0° |
| C14 | C15 | C10 | C9 | 177.6° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 1.0° | 0.2° |
| C15 | C14 | C13 | C12 | 0.8° | 0.3° |
| C15 | C14 | C13 | H13 | 179.1° | 180.0° |
| C15 | C10 | C9 | O3 | 97.2° | 179.7° |
| C15 | C10 | C9 | C11 | 178.7° | 179.8° |
| C10 | C15 | C14 | C13 | 1.3° | 0.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.2° |
| C15 | C10 | C9 | H92 | 23.1° | 60.3° |
| C15 | C10 | C9 | H91 | 142.4° | 59.8° |
| C15 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C15 | C14 | H14 | 178.7° | 179.9° |
| O3 | C9 | C10 | H92 | 120.3° | 120.0° |
| O3 | C9 | C10 | H91 | 120.3° | 120.0° |
| O3 | C9 | C10 | C11 | 84.0° | 0.0° |
| C9 | O3 | C7 | C6 | 69.4° | 180.0° |
| C9 | O3 | C7 | C8 | 114.7° | 0.3° |
| O3 | C9 | H92 | H91 | 118.9° | 120.0° |
| C7 | O3 | C9 | C10 | 81.9° | 180.0° |
| O3 | C7 | C6 | C8 | 175.8° | 179.7° |
| O3 | C7 | C6 | O2 | 4.8° | 0.0° |
| O3 | C7 | C6 | C5 | 177.8° | 180.0° |
| O3 | C7 | C8 | C3 | 177.8° | 179.7° |
| O3 | C7 | C8 | H8 | 2.2° | 0.1° |
| C7 | O3 | C9 | H92 | 157.7° | 60.0° |
| C7 | O3 | C9 | H91 | 38.4° | 60.0° |
| C9 | C10 | C11 | C12 | 178.5° | 180.0° |
| C10 | C9 | H92 | H91 | 118.9° | 120.0° |
| C9 | C10 | C11 | H11 | 1.5° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C14 | C13 | C12 | H12 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.3° | NaN° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | H92 | 155.6° | 120.0° |
| C11 | C10 | C9 | H91 | 36.3° | 120.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C7 | C6 | O2 | C5 | 177.5° | 180.0° |
| C6 | C7 | C8 | C3 | 1.6° | 0.6° |
| C7 | C6 | C5 | C4 | 1.9° | 0.0° |
| C7 | C6 | C5 | H5 | 178.1° | 180.0° |
| C7 | C6 | O2 | HO2 | 180.0° | 90.0° |
| C6 | C7 | C8 | H8 | 178.4° | 179.8° |
| C8 | C7 | C6 | O2 | 179.4° | 179.7° |
| C8 | C7 | C6 | C5 | 2.0° | 0.3° |
| C7 | C8 | C3 | H8 | 180.0° | 179.7° |
| C7 | C8 | C3 | C2 | 178.6° | 179.7° |
| C7 | C8 | C3 | C4 | 1.1° | 0.5° |
| O2 | C6 | C5 | C4 | 179.4° | 180.0° |
| O2 | C6 | C5 | H5 | 0.6° | 0.1° |
| C6 | C5 | C4 | C3 | 1.4° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 178.6° | 180.0° |
| C5 | C6 | O2 | HO2 | 2.5° | 90.0° |
| C8 | C3 | C2 | C4 | 177.3° | 179.8° |
| C8 | C3 | C4 | C5 | 1.0° | 0.2° |
| C8 | C3 | C2 | C1 | 158.9° | 90.3° |
| C8 | C3 | C2 | H22 | 80.4° | 149.7° |
| C8 | C3 | C2 | H21 | 38.2° | 29.8° |
| C8 | C3 | C4 | H4 | 179.0° | 179.8° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.7° | 179.9° |
| C12 | C13 | C14 | H14 | 179.2° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.2° | 180.0° |
| C3 | C2 | C1 | H22 | 120.7° | 120.0° |
| C3 | C2 | C1 | H21 | 120.7° | 120.0° |
| C3 | C2 | C1 | C | 167.8° | 175.0° |
| C3 | C2 | C1 | N | 70.2° | 65.0° |
| C3 | C2 | C1 | H1 | 49.0° | 55.0° |
| C3 | C2 | H22 | H21 | 117.9° | 119.9° |
| C2 | C3 | C4 | H4 | 1.8° | 0.0° |
| C2 | C3 | C8 | H8 | 1.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 23.7° | 90.0° |
| C4 | C3 | C2 | H22 | 97.0° | 30.1° |
| C4 | C3 | C2 | H21 | 144.4° | 150.0° |
| C3 | C4 | C5 | H5 | 178.6° | 180.0° |
| C4 | C3 | C8 | H8 | 178.9° | 179.8° |
| C2 | C1 | C | O1 | 37.2° | 100.0° |
| C2 | C1 | C | N | 122.0° | 120.0° |
| C2 | C1 | C | H1 | 118.8° | 120.0° |
| C2 | C1 | N | H1 | 118.7° | 120.0° |
| C2 | C1 | C | O | 144.4° | 80.3° |
| C2 | C1 | N | HN1 | 180.0° | 60.0° |
| C2 | C1 | N | HN2 | 60.0° | 63.9° |
| C1 | C2 | H22 | H21 | 117.9° | 120.0° |
| O1 | C | C1 | O | 178.4° | 179.7° |
| O1 | C | C1 | N | 159.2° | 20.0° |
| O1 | C | O | H2 | 0.0° | 0.0° |
| O1 | C | C1 | H1 | 81.6° | 140.0° |
| C | C1 | N | H1 | 118.8° | 120.0° |
| C1 | C | O | H2 | 178.4° | 179.7° |
| C | C1 | N | HN1 | 57.5° | 60.0° |
| C | C1 | N | HN2 | 62.5° | 176.1° |
| C | C1 | C2 | H22 | 47.1° | 65.0° |
| C | C1 | C2 | H21 | 71.5° | 55.0° |
| N | C1 | C | O | 22.4° | 159.7° |
| C1 | N | HN1 | HN2 | 120.0° | 123.9° |
| N | C1 | C2 | H22 | 169.1° | 55.0° |
| N | C1 | C2 | H21 | 50.5° | 175.0° |
| O | C | C1 | H1 | 96.8° | 39.8° |
| H1 | C1 | N | HN1 | 61.3° | 180.0° |
| H1 | C1 | N | HN2 | 178.7° | 56.0° |
| H1 | C1 | C2 | H22 | 71.7° | 175.0° |
| H1 | C1 | C2 | H21 | 169.6° | 65.0° |
| H4 | C4 | C5 | H5 | 1.4° | 0.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.8° | 0.1° |
