BLP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | N5 | sing | 1.22Å | 1.23Å | |
| N5 | O7 | doub | 1.22Å | 1.24Å | |
| N5 | C16 | sing | 1.48Å | 1.39Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.48Å | 1.54Å | |
| C10 | O6 | doub | 1.21Å | 1.23Å | |
| C10 | N4 | sing | 1.35Å | 1.36Å | |
| N4 | C9 | sing | 1.47Å | 1.46Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C9 | C8 | sing | 1.51Å | 1.46Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | O5 | doub | 1.21Å | 1.21Å | |
| C8 | N3 | sing | 1.35Å | 1.39Å | |
| N3 | N2 | sing | 1.37Å | 1.43Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N2 | C7 | sing | 1.47Å | 1.27Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | O9 | sing | 1.36Å | 1.37Å | |
| C17 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| O1 | P1 | sing | 1.61Å | 1.62Å | |
| P1 | O2 | sing | 1.61Å | 1.56Å | |
| P1 | O3 | sing | 1.61Å | 1.49Å | |
| P1 | O4 | doub | 1.48Å | 1.54Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | N5 | O7 | 116.6° | 120.0° |
| O8 | N5 | C16 | 123.8° | 120.0° |
| O7 | N5 | C16 | 119.6° | 120.0° |
| N5 | C16 | C15 | 116.9° | 120.0° |
| N5 | C16 | C11 | 125.5° | 120.1° |
| C15 | C16 | C11 | 117.6° | 119.9° |
| C16 | C15 | C14 | 123.3° | 120.1° |
| C16 | C15 | H15 | 118.4° | 120.0° |
| C16 | C11 | C12 | 117.5° | 119.7° |
| C16 | C11 | C10 | 125.5° | 120.1° |
| C14 | C15 | H15 | 118.4° | 119.9° |
| C15 | C14 | C13 | 119.4° | 120.3° |
| C15 | C14 | H14 | 120.3° | 119.9° |
| C13 | C14 | H14 | 120.3° | 119.9° |
| C14 | C13 | C12 | 117.7° | 120.2° |
| C14 | C13 | H13 | 121.1° | 119.9° |
| C12 | C13 | H13 | 121.2° | 119.9° |
| C13 | C12 | C11 | 124.5° | 119.9° |
| C13 | C12 | H12 | 117.7° | 120.1° |
| C11 | C12 | H12 | 117.8° | 120.0° |
| C12 | C11 | C10 | 117.0° | 120.2° |
| C11 | C10 | O6 | 122.4° | 120.0° |
| C11 | C10 | N4 | 117.2° | 120.0° |
| O6 | C10 | N4 | 120.1° | 120.0° |
| C10 | N4 | C9 | 135.4° | 120.0° |
| C10 | N4 | HN4 | 112.3° | 120.0° |
| C9 | N4 | HN4 | 112.3° | 120.0° |
| N4 | C9 | C8 | 96.4° | 109.5° |
| N4 | C9 | H91 | 116.7° | 109.5° |
| N4 | C9 | H92 | 114.1° | 109.4° |
| C8 | C9 | H91 | 116.7° | 109.5° |
| C8 | C9 | H92 | 114.1° | 109.5° |
| C9 | C8 | O5 | 109.7° | 120.0° |
| C9 | C8 | N3 | 122.4° | 120.0° |
| H91 | C9 | H92 | 99.9° | 109.5° |
| O5 | C8 | N3 | 127.7° | 120.0° |
| C8 | N3 | N2 | 114.9° | 120.0° |
| C8 | N3 | HN3 | 122.5° | 120.0° |
| N2 | N3 | HN3 | 122.6° | 120.0° |
| N3 | N2 | C7 | 135.3° | 106.7° |
| N3 | N2 | HN2 | 101.6° | 106.7° |
| C7 | N2 | HN2 | 101.6° | 106.7° |
| N2 | C7 | C6 | 120.4° | 109.5° |
| N2 | C7 | H71 | 103.4° | 109.4° |
| N2 | C7 | H72 | 106.0° | 109.4° |
| C6 | C7 | H71 | 103.4° | 109.5° |
| C6 | C7 | H72 | 106.0° | 109.5° |
| C7 | C6 | C17 | 124.9° | 120.8° |
| C7 | C6 | C4 | 118.7° | 120.8° |
| H71 | C7 | H72 | 118.5° | 109.4° |
| C17 | C6 | C4 | 116.2° | 118.4° |
| C6 | C17 | O9 | 122.1° | 120.5° |
| C6 | C17 | C2 | 120.8° | 119.0° |
| C6 | C4 | C3 | 120.9° | 119.2° |
| C6 | C4 | C5 | 122.6° | 120.4° |
| O9 | C17 | C2 | 117.0° | 120.5° |
| C17 | O9 | HO9 | 109.5° | 106.8° |
| C17 | C2 | C1 | 122.4° | 119.7° |
| C17 | C2 | N1 | 119.4° | 120.7° |
| C1 | C2 | N1 | 118.2° | 119.6° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12A | 109.5° | 109.5° |
| C2 | C1 | H13A | 109.5° | 109.5° |
| C2 | N1 | C3 | 121.6° | 121.8° |
| H11 | C1 | H12A | 109.5° | 109.5° |
| H11 | C1 | H13A | 109.4° | 109.5° |
| H12A | C1 | H13A | 109.5° | 109.4° |
| C3 | C4 | C5 | 116.5° | 120.4° |
| C4 | C3 | N1 | 121.1° | 120.9° |
| C4 | C3 | H3 | 119.4° | 119.6° |
| C4 | C5 | O1 | 112.3° | 109.5° |
| C4 | C5 | H51 | 107.9° | 109.5° |
| C4 | C5 | H52 | 108.6° | 109.4° |
| N1 | C3 | H3 | 119.5° | 119.6° |
| O1 | C5 | H51 | 107.9° | 109.5° |
| O1 | C5 | H52 | 108.5° | 109.5° |
| C5 | O1 | P1 | 120.7° | 106.8° |
| H51 | C5 | H52 | 111.7° | 109.5° |
| O1 | P1 | O2 | 102.6° | 109.4° |
| O1 | P1 | O3 | 102.0° | 109.5° |
| O1 | P1 | O4 | 100.4° | 109.5° |
| O2 | P1 | O3 | 114.9° | 109.4° |
| O2 | P1 | O4 | 113.0° | 109.5° |
| P1 | O2 | HO2 | 109.5° | 106.8° |
| O3 | P1 | O4 | 120.2° | 109.5° |
| P1 | O3 | HO3 | 109.5° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | N5 | O7 | C16 | 180.0° | 180.0° |
| O8 | N5 | C16 | C15 | 179.1° | 6.7° |
| O8 | N5 | C16 | C11 | 1.3° | 172.7° |
| O7 | N5 | C16 | C15 | 0.9° | 173.3° |
| O7 | N5 | C16 | C11 | 178.7° | 7.3° |
| N5 | C16 | C15 | C11 | 179.6° | 179.4° |
| N5 | C16 | C15 | C14 | 179.8° | 180.0° |
| N5 | C16 | C15 | H15 | 0.1° | 0.3° |
| N5 | C16 | C11 | C12 | 179.8° | 180.0° |
| N5 | C16 | C11 | C10 | 3.2° | 0.3° |
| C16 | C15 | C14 | H15 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.2° | 0.3° |
| C16 | C15 | C14 | H14 | 179.8° | 179.7° |
| C15 | C16 | C11 | C12 | 0.6° | 0.6° |
| C15 | C16 | C11 | C10 | 177.2° | 179.7° |
| C11 | C16 | C15 | C14 | 0.2° | 0.6° |
| C11 | C16 | C15 | H15 | 179.8° | 179.7° |
| C16 | C11 | C12 | C13 | 0.5° | 0.3° |
| C16 | C11 | C12 | C10 | 177.0° | 179.8° |
| C16 | C11 | C12 | H12 | 179.5° | 179.8° |
| C16 | C11 | C10 | O6 | 5.9° | 55.1° |
| C16 | C11 | C10 | N4 | 179.8° | 125.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| H15 | C15 | C14 | C13 | 179.8° | 180.0° |
| H15 | C15 | C14 | H14 | 0.2° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| H14 | C14 | C13 | C12 | 179.7° | 180.0° |
| H14 | C14 | C13 | H13 | 0.3° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 177.5° | 179.9° |
| H13 | C13 | C12 | C11 | 179.9° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| C12 | C11 | C10 | O6 | 170.8° | 125.1° |
| C12 | C11 | C10 | N4 | 3.5° | 54.8° |
| H12 | C12 | C11 | C10 | 2.5° | 0.0° |
| C11 | C10 | O6 | N4 | 174.2° | 179.9° |
| C11 | C10 | N4 | C9 | 179.5° | 180.0° |
| C11 | C10 | N4 | HN4 | 0.5° | 0.0° |
| O6 | C10 | N4 | C9 | 5.0° | 0.1° |
| O6 | C10 | N4 | HN4 | 175.0° | 180.0° |
| C10 | N4 | C9 | HN4 | 180.0° | 180.0° |
| C10 | N4 | C9 | C8 | 78.7° | 180.0° |
| C10 | N4 | C9 | H91 | 45.5° | 59.9° |
| C10 | N4 | C9 | H92 | 161.3° | 60.1° |
| N4 | C9 | C8 | H91 | 124.2° | 120.0° |
| N4 | C9 | C8 | H92 | 120.0° | 119.9° |
| N4 | C9 | H91 | H92 | 123.5° | 120.0° |
| N4 | C9 | C8 | O5 | 115.9° | 0.0° |
| N4 | C9 | C8 | N3 | 59.9° | 180.0° |
| HN4 | N4 | C9 | C8 | 101.3° | 0.0° |
| HN4 | N4 | C9 | H91 | 134.5° | 120.0° |
| HN4 | N4 | C9 | H92 | 18.7° | 120.0° |
| C8 | C9 | H91 | H92 | 123.4° | 120.0° |
| C9 | C8 | O5 | N3 | 175.5° | 180.0° |
| C9 | C8 | N3 | N2 | 174.3° | 180.0° |
| C9 | C8 | N3 | HN3 | 5.7° | 0.0° |
| H91 | C9 | C8 | O5 | 8.3° | 120.0° |
| H91 | C9 | C8 | N3 | 175.9° | 60.0° |
| H92 | C9 | C8 | O5 | 124.1° | 120.0° |
| H92 | C9 | C8 | N3 | 60.1° | 60.0° |
| O5 | C8 | N3 | N2 | 0.7° | 0.0° |
| O5 | C8 | N3 | HN3 | 179.3° | 180.0° |
| C8 | N3 | N2 | HN3 | 180.0° | 180.0° |
| C8 | N3 | N2 | C7 | 160.2° | 180.0° |
| C8 | N3 | N2 | HN2 | 79.8° | 66.2° |
| N3 | N2 | C7 | HN2 | 120.0° | 113.8° |
| N3 | N2 | C7 | C6 | 171.6° | 180.0° |
| N3 | N2 | C7 | H71 | 73.8° | 59.9° |
| N3 | N2 | C7 | H72 | 51.6° | 60.0° |
| HN3 | N3 | N2 | C7 | 19.9° | 0.0° |
| HN3 | N3 | N2 | HN2 | 100.1° | 113.7° |
| N2 | C7 | C6 | H71 | 114.6° | 120.0° |
| N2 | C7 | C6 | H72 | 120.0° | 120.0° |
| N2 | C7 | H71 | H72 | 116.8° | 119.9° |
| N2 | C7 | C6 | C17 | 5.4° | 89.8° |
| N2 | C7 | C6 | C4 | 169.8° | 90.0° |
| HN2 | N2 | C7 | C6 | 68.4° | 66.2° |
| HN2 | N2 | C7 | H71 | 46.2° | 173.7° |
| HN2 | N2 | C7 | H72 | 171.6° | 53.8° |
| C6 | C7 | H71 | H72 | 116.8° | 120.1° |
| C7 | C6 | C17 | C4 | 175.3° | 179.8° |
| C7 | C6 | C17 | O9 | 1.8° | 0.2° |
| C7 | C6 | C17 | C2 | 177.2° | 179.7° |
| C7 | C6 | C4 | C3 | 176.9° | 180.0° |
| C7 | C6 | C4 | C5 | 1.6° | 0.1° |
| H71 | C7 | C6 | C17 | 109.2° | 30.2° |
| H71 | C7 | C6 | C4 | 75.6° | 150.0° |
| H72 | C7 | C6 | C17 | 125.4° | 150.2° |
| H72 | C7 | C6 | C4 | 49.8° | 30.0° |
| C6 | C17 | O9 | C2 | 179.0° | 179.5° |
| C6 | C17 | O9 | HO9 | 151.0° | 90.0° |
| C6 | C17 | C2 | C1 | 179.4° | 179.7° |
| C6 | C17 | C2 | N1 | 1.1° | 0.5° |
| C17 | C6 | C4 | C3 | 1.3° | 0.2° |
| C17 | C6 | C4 | C5 | 177.1° | 179.7° |
| C4 | C6 | C17 | O9 | 177.0° | 180.0° |
| C4 | C6 | C17 | C2 | 1.9° | 0.5° |
| C6 | C4 | C3 | C5 | 178.5° | 179.9° |
| C6 | C4 | C3 | N1 | 0.2° | 0.0° |
| C6 | C4 | C3 | H3 | 179.8° | 179.9° |
| C6 | C4 | C5 | O1 | 93.7° | 180.0° |
| C6 | C4 | C5 | H51 | 25.1° | 59.9° |
| C6 | C4 | C5 | H52 | 146.3° | 60.1° |
| O9 | C17 | C2 | C1 | 1.5° | 0.2° |
| O9 | C17 | C2 | N1 | 178.0° | 180.0° |
| C2 | C17 | O9 | HO9 | 29.9° | 90.5° |
| C17 | C2 | C1 | N1 | 179.5° | 179.7° |
| C17 | C2 | C1 | H11 | 3.4° | 90.2° |
| C17 | C2 | C1 | H12A | 116.6° | 29.8° |
| C17 | C2 | C1 | H13A | 123.3° | 149.7° |
| C17 | C2 | N1 | C3 | 0.5° | 0.3° |
| C2 | C1 | H11 | H12A | 120.0° | 120.0° |
| C2 | C1 | H11 | H13A | 120.0° | 120.1° |
| C2 | C1 | H12A | H13A | 120.1° | 120.0° |
| C1 | C2 | N1 | C3 | 179.0° | 180.0° |
| N1 | C2 | C1 | H11 | 176.1° | 90.0° |
| N1 | C2 | C1 | H12A | 63.9° | 150.0° |
| N1 | C2 | C1 | H13A | 56.2° | 30.0° |
| C2 | N1 | C3 | C4 | 1.2° | 0.0° |
| C2 | N1 | C3 | H3 | 178.8° | 179.9° |
| H11 | C1 | H12A | H13A | 120.0° | 120.0° |
| C4 | C3 | N1 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | O1 | 87.8° | 0.0° |
| C3 | C4 | C5 | H51 | 153.4° | 120.0° |
| C3 | C4 | C5 | H52 | 32.2° | 120.0° |
| C5 | C4 | C3 | N1 | 178.7° | 179.9° |
| C5 | C4 | C3 | H3 | 1.3° | 0.0° |
| C4 | C5 | O1 | H51 | 118.8° | 120.0° |
| C4 | C5 | O1 | H52 | 120.0° | 119.9° |
| C4 | C5 | H51 | H52 | 119.2° | 120.0° |
| C4 | C5 | O1 | P1 | 147.8° | 180.0° |
| O1 | C5 | H51 | H52 | 119.2° | 120.1° |
| C5 | O1 | P1 | O2 | 53.9° | 175.0° |
| C5 | O1 | P1 | O3 | 173.1° | 65.0° |
| C5 | O1 | P1 | O4 | 62.7° | 55.0° |
| H51 | C5 | O1 | P1 | 29.0° | 60.0° |
| H52 | C5 | O1 | P1 | 92.2° | 60.0° |
| O1 | P1 | O2 | O3 | 109.7° | 119.9° |
| O1 | P1 | O2 | O4 | 107.2° | 120.0° |
| O1 | P1 | O3 | O4 | 109.7° | 120.1° |
| O1 | P1 | O2 | HO2 | 32.3° | 180.0° |
| O1 | P1 | O3 | HO3 | 38.3° | 60.0° |
| O2 | P1 | O3 | O4 | 140.2° | 120.0° |
| O2 | P1 | O3 | HO3 | 71.8° | 60.0° |
| O3 | P1 | O2 | HO2 | 77.5° | 60.1° |
| O4 | P1 | O2 | HO2 | 139.5° | 59.9° |
| O4 | P1 | O3 | HO3 | 148.0° | 180.0° |
