9BD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C18 | N5 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| O3 | C10 | sing | 1.43Å | 1.42Å | |
| C13 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | N4 | sing | 1.40Å | 1.43Å | Aromatic |
| N1 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | N3 | sing | 1.38Å | 1.38Å | |
| C16 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| N4 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| N4 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
| N5 | C19 | doub | 1.30Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 111.9° | 114.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H1A | 109.4° | 109.5° |
| O1 | C1 | H1B | 109.4° | 109.5° |
| O1 | C2 | C3 | 108.1° | 109.5° |
| O1 | C2 | H2 | 109.9° | 109.5° |
| O1 | C2 | H2A | 110.2° | 109.5° |
| C2 | C3 | O2 | 109.0° | 109.4° |
| C3 | C2 | H2 | 109.9° | 109.5° |
| C3 | C2 | H2A | 110.2° | 109.4° |
| C2 | C3 | H3 | 109.6° | 109.5° |
| C2 | C3 | H3A | 109.7° | 109.4° |
| C5 | C6 | C7 | 119.8° | 119.1° |
| C5 | C6 | N2 | 116.9° | 120.6° |
| C6 | C5 | C4 | 122.2° | 120.0° |
| C6 | C5 | H5 | 118.9° | 120.0° |
| C7 | C6 | N2 | 123.4° | 120.3° |
| C6 | C7 | C8 | 117.9° | 120.2° |
| C6 | C7 | C11 | 118.1° | 117.9° |
| C6 | N2 | C16 | 117.7° | 123.4° |
| C4 | C9 | C8 | 118.6° | 120.3° |
| C4 | C9 | O3 | 117.7° | 119.8° |
| C9 | C4 | O2 | 116.2° | 119.7° |
| C9 | C4 | C5 | 119.2° | 120.6° |
| C8 | C9 | O3 | 123.7° | 119.8° |
| C9 | C8 | C7 | 122.3° | 119.8° |
| C9 | C8 | H8 | 118.8° | 120.1° |
| C9 | O3 | C10 | 118.2° | 117.0° |
| C11 | C12 | C13 | 119.6° | 118.6° |
| C12 | C11 | C15 | 117.4° | 118.9° |
| C12 | C11 | C7 | 124.3° | 123.4° |
| C11 | C12 | H12 | 120.2° | 120.7° |
| C12 | C13 | N1 | 122.3° | 121.5° |
| C12 | C13 | N4 | 121.1° | 119.3° |
| C13 | C12 | H12 | 120.2° | 120.7° |
| C11 | C15 | C14 | 119.5° | 118.5° |
| C11 | C15 | C16 | 117.7° | 118.9° |
| C15 | C11 | C7 | 118.3° | 117.7° |
| C14 | C15 | C16 | 122.9° | 122.5° |
| C15 | C14 | N1 | 122.4° | 120.0° |
| C15 | C14 | N3 | 122.3° | 120.0° |
| C15 | C16 | N2 | 124.9° | 121.7° |
| C15 | C16 | H16 | 117.5° | 119.1° |
| C17 | C18 | N5 | 111.4° | 108.2° |
| C18 | C17 | N4 | 105.9° | 106.8° |
| C17 | C18 | H18 | 124.3° | 125.9° |
| C18 | C17 | H17 | 127.0° | 126.6° |
| C18 | N5 | C19 | 104.2° | 109.4° |
| N5 | C18 | H18 | 124.3° | 125.9° |
| C3 | O2 | C4 | 120.1° | 117.0° |
| O2 | C3 | H3 | 109.6° | 109.5° |
| O2 | C3 | H3A | 109.7° | 109.5° |
| O2 | C4 | C5 | 124.6° | 119.7° |
| C4 | C5 | H5 | 118.9° | 120.0° |
| C8 | C7 | C11 | 124.0° | 121.9° |
| C7 | C8 | H8 | 118.8° | 120.1° |
| O3 | C10 | H10 | 109.5° | 109.5° |
| O3 | C10 | H10A | 109.5° | 109.5° |
| O3 | C10 | H10B | 109.5° | 109.5° |
| N1 | C13 | N4 | 116.7° | 119.2° |
| C13 | N1 | C14 | 118.8° | 122.5° |
| C13 | N4 | C17 | 130.8° | 126.5° |
| C13 | N4 | C19 | 124.2° | 126.4° |
| N1 | C14 | N3 | 115.3° | 120.0° |
| C14 | N3 | HN3 | 109.5° | 120.0° |
| C14 | N3 | HN3A | 109.4° | 120.0° |
| N2 | C16 | H16 | 117.5° | 119.2° |
| C17 | N4 | C19 | 105.0° | 107.1° |
| N4 | C17 | H17 | 127.0° | 126.6° |
| N4 | C19 | N5 | 113.4° | 108.5° |
| N4 | C19 | H19 | 123.3° | 125.7° |
| N5 | C19 | H19 | 123.3° | 125.8° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 108.4° | 109.5° |
| H3 | C3 | H3A | 109.1° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.4° | 109.5° |
| HN3 | N3 | HN3A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 117.4° | 180.0° |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 119.9° | 120.0° |
| C1 | O1 | C2 | H2 | 122.6° | 60.0° |
| C1 | O1 | C2 | H2A | 3.1° | 60.0° |
| O1 | C2 | C3 | H2 | 120.0° | 120.0° |
| O1 | C2 | C3 | H2A | 120.5° | 120.0° |
| O1 | C2 | C3 | O2 | 123.1° | 65.0° |
| C2 | O1 | C1 | H1 | 130.3° | 60.0° |
| C2 | O1 | C1 | H1A | 10.3° | 60.0° |
| C2 | O1 | C1 | H1B | 109.7° | 180.0° |
| O1 | C2 | H2 | H2A | 120.5° | 120.0° |
| O1 | C2 | C3 | H3 | 3.1° | 175.0° |
| O1 | C2 | C3 | H3A | 116.7° | 54.9° |
| C2 | C3 | O2 | H3 | 120.0° | 120.0° |
| C2 | C3 | O2 | H3A | 120.2° | 119.9° |
| C2 | C3 | O2 | C4 | 172.6° | 180.0° |
| C3 | C2 | H2 | H2A | 120.6° | 120.0° |
| C2 | C3 | H3 | H3A | 120.2° | 120.0° |
| C5 | C6 | C7 | N2 | 179.7° | 179.7° |
| C6 | C5 | C4 | C9 | 0.4° | 0.0° |
| C6 | C5 | C4 | O2 | 179.8° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | C7 | C11 | 179.9° | 180.0° |
| C5 | C6 | N2 | C16 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C6 | C7 | C11 | C12 | 179.7° | 180.0° |
| C6 | C7 | C11 | C15 | 0.3° | 0.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | C11 | 179.3° | 179.9° |
| C7 | C6 | N2 | C16 | 0.1° | 0.3° |
| C7 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 179.3° | 179.9° |
| C6 | N2 | C16 | C15 | 0.5° | 0.1° |
| N2 | C6 | C5 | C4 | 179.8° | 179.7° |
| N2 | C6 | C7 | C8 | 179.7° | 179.8° |
| N2 | C6 | C7 | C11 | 0.4° | 0.3° |
| N2 | C6 | C5 | H5 | 0.1° | 0.3° |
| C6 | N2 | C16 | H16 | 179.6° | 179.7° |
| C4 | C9 | C8 | O3 | 179.4° | 179.9° |
| C9 | C4 | O2 | C3 | 176.7° | 180.0° |
| C9 | C4 | O2 | C5 | 179.8° | 180.0° |
| C4 | C9 | C8 | C7 | 0.6° | 0.1° |
| C4 | C9 | O3 | C10 | 142.0° | 180.0° |
| C9 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C9 | C8 | H8 | 179.4° | 179.9° |
| C8 | C9 | C4 | O2 | 179.8° | 180.0° |
| C8 | C9 | C4 | C5 | 0.4° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 179.8° |
| C9 | C8 | C7 | C11 | 179.9° | 180.0° |
| C8 | C9 | O3 | C10 | 37.5° | 0.1° |
| O3 | C9 | C4 | O2 | 0.3° | 0.0° |
| O3 | C9 | C4 | C5 | 179.9° | 180.0° |
| O3 | C9 | C8 | C7 | 180.0° | 180.0° |
| O3 | C9 | C8 | H8 | 0.0° | 0.1° |
| C9 | O3 | C10 | H10 | 35.2° | 180.0° |
| C9 | O3 | C10 | H10A | 84.8° | 60.1° |
| C9 | O3 | C10 | H10B | 155.2° | 60.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C15 | C7 | 180.0° | 180.0° |
| C12 | C11 | C15 | C14 | 0.3° | 0.0° |
| C12 | C11 | C15 | C16 | 179.9° | 179.7° |
| C12 | C11 | C7 | C8 | 0.4° | 0.1° |
| C11 | C12 | C13 | N1 | 0.2° | 0.0° |
| C11 | C12 | C13 | N4 | 178.7° | 180.0° |
| C13 | C12 | C11 | C15 | 0.2° | 0.0° |
| C13 | C12 | C11 | C7 | 179.9° | 180.0° |
| C12 | C13 | N1 | N4 | 179.0° | 180.0° |
| C12 | C13 | N1 | C14 | 0.4° | 0.1° |
| C12 | C13 | N4 | C17 | 14.7° | 180.0° |
| C12 | C13 | N4 | C19 | 164.7° | 0.0° |
| C11 | C15 | C14 | C16 | 179.5° | 179.7° |
| C15 | C11 | C7 | C8 | 179.5° | 180.0° |
| C11 | C15 | C14 | N1 | 0.5° | 0.1° |
| C11 | C15 | C14 | N3 | 179.4° | 180.0° |
| C11 | C15 | C16 | N2 | 0.6° | 0.4° |
| C15 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C15 | C16 | H16 | 179.4° | 180.0° |
| C14 | C15 | C11 | C7 | 179.7° | 180.0° |
| C15 | C14 | N1 | C13 | 0.5° | 0.1° |
| C15 | C14 | N1 | N3 | 178.9° | 179.9° |
| C14 | C15 | C16 | N2 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 0.1° | 0.3° |
| C15 | C14 | N3 | HN3 | 67.8° | 0.0° |
| C15 | C14 | N3 | HN3A | 172.2° | 179.9° |
| C16 | C15 | C11 | C7 | 0.2° | 0.3° |
| C16 | C15 | C14 | N1 | 180.0° | 179.6° |
| C16 | C15 | C14 | N3 | 1.1° | 0.3° |
| C15 | C16 | N2 | H16 | 180.0° | 179.6° |
| C17 | C18 | N5 | H18 | 180.0° | 179.8° |
| C18 | C17 | N4 | C13 | 179.7° | 180.0° |
| C18 | C17 | N4 | H17 | 180.0° | 180.0° |
| C18 | C17 | N4 | C19 | 0.2° | 0.0° |
| C17 | C18 | N5 | C19 | 0.0° | 0.0° |
| N5 | C18 | C17 | N4 | 0.2° | 0.0° |
| C18 | N5 | C19 | N4 | 0.1° | 0.0° |
| N5 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | N5 | C19 | H19 | 179.9° | 180.0° |
| C3 | O2 | C4 | C5 | 3.1° | 0.0° |
| O2 | C3 | C2 | H2 | 116.9° | 55.0° |
| O2 | C3 | C2 | H2A | 2.6° | 175.0° |
| O2 | C3 | H3 | H3A | 120.2° | 120.0° |
| C4 | O2 | C3 | H3 | 67.4° | 60.0° |
| C4 | O2 | C3 | H3A | 52.4° | 60.1° |
| O2 | C4 | C5 | H5 | 0.2° | 0.0° |
| C7 | C11 | C12 | H12 | 0.1° | 0.1° |
| C11 | C7 | C8 | H8 | 0.1° | 0.1° |
| O3 | C10 | H10 | H10A | 120.0° | 120.0° |
| O3 | C10 | H10 | H10B | 120.0° | 120.0° |
| O3 | C10 | H10A | H10B | 120.0° | 120.1° |
| C13 | N1 | C14 | N3 | 179.5° | 179.9° |
| N1 | C13 | N4 | C17 | 166.3° | 0.0° |
| N1 | C13 | N4 | C19 | 14.3° | 180.0° |
| N1 | C13 | C12 | H12 | 179.8° | 180.0° |
| N4 | C13 | N1 | C14 | 178.6° | 179.9° |
| C13 | N4 | C17 | C19 | 179.5° | 180.0° |
| C13 | N4 | C19 | N5 | 179.8° | 180.0° |
| N4 | C13 | C12 | H12 | 1.3° | 0.0° |
| C13 | N4 | C17 | H17 | 0.3° | 0.0° |
| C13 | N4 | C19 | H19 | 0.2° | 0.0° |
| N1 | C14 | N3 | HN3 | 113.3° | 179.9° |
| N1 | C14 | N3 | HN3A | 6.7° | 0.0° |
| C14 | N3 | HN3 | HN3A | 120.0° | 179.9° |
| C17 | N4 | C19 | N5 | 0.2° | 0.0° |
| N4 | C17 | C18 | H18 | 179.9° | 179.8° |
| C17 | N4 | C19 | H19 | 179.8° | 180.0° |
| N4 | C19 | N5 | H19 | 180.0° | 179.9° |
| C19 | N4 | C17 | H17 | 179.8° | 180.0° |
| C19 | N5 | C18 | H18 | 180.0° | 179.8° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H2 | C2 | C3 | H3 | 123.1° | 65.0° |
| H2 | C2 | C3 | H3A | 3.3° | 175.0° |
| H2A | C2 | C3 | H3 | 117.4° | 55.0° |
| H2A | C2 | C3 | H3A | 122.8° | 65.1° |
| H18 | C18 | C17 | H17 | 0.1° | 0.2° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
