D96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C19 | doub | 1.21Å | 1.23Å | |
| O4 | C17 | doub | 1.21Å | 1.36Å | |
| C19 | O6 | sing | 1.34Å | 1.36Å | |
| C19 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | C15 | sing | 1.51Å | 1.51Å | |
| C17 | O3 | sing | 1.34Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | N5 | sing | 1.46Å | 1.46Å | |
| C16 | C18 | sing | 1.53Å | 1.50Å | |
| O2 | C14 | doub | 1.22Å | 1.23Å | |
| N5 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C4 | sing | 1.37Å | 1.46Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.36Å | 1.38Å | |
| N2 | C3 | sing | 1.35Å | 1.37Å | |
| O1 | C3 | doub | 1.22Å | 1.23Å | |
| C4 | N1 | doub | 1.31Å | 1.29Å | |
| C3 | C2 | sing | 1.41Å | 1.46Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| N1 | C1 | sing | 1.34Å | 1.36Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.41Å | Aromatic |
| C1 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C19 | O6 | 123.1° | 120.1° |
| O5 | C19 | C18 | 127.5° | 120.0° |
| O4 | C17 | C15 | 108.9° | 120.0° |
| O4 | C17 | O3 | 123.1° | 120.1° |
| O6 | C19 | C18 | 109.5° | 119.9° |
| C19 | O6 | H19 | 109.5° | 117.0° |
| C19 | C18 | C16 | 110.3° | 109.5° |
| C19 | C18 | H17 | 109.2° | 109.5° |
| C19 | C18 | H18 | 109.3° | 109.5° |
| C15 | C17 | O3 | 127.9° | 120.0° |
| C17 | C15 | C16 | 110.9° | 109.5° |
| C17 | C15 | N5 | 110.9° | 109.5° |
| C17 | C15 | H13 | 108.2° | 109.4° |
| C17 | O3 | H16 | 109.5° | 117.0° |
| C16 | C15 | N5 | 109.7° | 109.5° |
| C15 | C16 | C18 | 109.6° | 109.5° |
| C16 | C15 | H13 | 108.3° | 109.5° |
| C15 | C16 | H14 | 109.4° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C15 | N5 | C14 | 126.0° | 120.0° |
| C15 | N5 | H12 | 117.0° | 120.0° |
| N5 | C15 | H13 | 108.8° | 109.5° |
| C18 | C16 | H14 | 109.4° | 109.5° |
| C18 | C16 | H15 | 109.4° | 109.5° |
| C16 | C18 | H17 | 109.3° | 109.4° |
| C16 | C18 | H18 | 109.3° | 109.5° |
| O2 | C14 | N5 | 123.8° | 120.0° |
| O2 | C14 | C11 | 124.3° | 120.1° |
| N5 | C14 | C11 | 111.8° | 120.0° |
| C14 | N5 | H12 | 117.0° | 120.0° |
| C14 | C11 | C12 | 120.5° | 120.1° |
| C14 | C11 | C10 | 119.1° | 120.2° |
| C12 | C11 | C10 | 120.4° | 119.7° |
| C11 | C12 | C13 | 119.7° | 119.9° |
| C11 | C12 | H10 | 120.1° | 120.1° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C11 | C10 | H9 | 120.1° | 120.1° |
| C12 | C13 | C8 | 119.8° | 120.1° |
| C13 | C12 | H10 | 120.1° | 120.0° |
| C12 | C13 | H11 | 120.1° | 120.0° |
| N4 | C4 | N2 | 117.2° | 118.9° |
| N4 | C4 | N1 | 121.7° | 118.9° |
| C4 | N4 | H4 | 120.0° | 120.0° |
| C4 | N4 | H5 | 120.0° | 120.1° |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C10 | C9 | H8 | 120.1° | 120.0° |
| C9 | C10 | H9 | 120.0° | 120.0° |
| C4 | N2 | C3 | 128.1° | 120.2° |
| N2 | C4 | N1 | 121.2° | 122.1° |
| C4 | N2 | H1 | 115.9° | 119.9° |
| N2 | C3 | O1 | 120.6° | 120.9° |
| N2 | C3 | C2 | 110.5° | 118.2° |
| C3 | N2 | H1 | 116.0° | 119.9° |
| O1 | C3 | C2 | 129.0° | 120.9° |
| C4 | N1 | C1 | 115.8° | 121.2° |
| C3 | C2 | C1 | 118.4° | 119.1° |
| C3 | C2 | C5 | 134.7° | 134.6° |
| C13 | C8 | C9 | 120.2° | 120.3° |
| C13 | C8 | C7 | 120.4° | 119.8° |
| C8 | C13 | H11 | 120.1° | 119.9° |
| C9 | C8 | C7 | 119.4° | 119.9° |
| C8 | C9 | H8 | 120.0° | 119.9° |
| C8 | C7 | C5 | 109.6° | 109.5° |
| C8 | C7 | H6 | 109.4° | 109.5° |
| C8 | C7 | H7 | 109.4° | 109.5° |
| N1 | C1 | C2 | 126.1° | 119.2° |
| N1 | C1 | N3 | 125.1° | 133.6° |
| C1 | C2 | C5 | 106.9° | 106.3° |
| C2 | C1 | N3 | 108.8° | 107.3° |
| C2 | C5 | C7 | 126.8° | 126.7° |
| C2 | C5 | C6 | 107.3° | 106.6° |
| C1 | N3 | C6 | 108.7° | 110.1° |
| C1 | N3 | H3 | 125.7° | 124.9° |
| C7 | C5 | C6 | 125.9° | 126.7° |
| C5 | C7 | H6 | 109.4° | 109.4° |
| C5 | C7 | H7 | 109.4° | 109.5° |
| C5 | C6 | N3 | 108.2° | 109.7° |
| C5 | C6 | H2 | 125.9° | 125.1° |
| N3 | C6 | H2 | 125.9° | 125.2° |
| C6 | N3 | H3 | 125.7° | 125.0° |
| H4 | N4 | H5 | 120.0° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C19 | O6 | C18 | 179.9° | 179.9° |
| O5 | C19 | C18 | C16 | 2.5° | 0.0° |
| O5 | C19 | C18 | H17 | 117.6° | 120.0° |
| O5 | C19 | C18 | H18 | 122.6° | 120.0° |
| O5 | C19 | O6 | H19 | 0.0° | 0.0° |
| O4 | C17 | C15 | O3 | 179.1° | 180.0° |
| O4 | C17 | C15 | C16 | 93.7° | 120.0° |
| O4 | C17 | C15 | N5 | 144.1° | 0.0° |
| O4 | C17 | C15 | H13 | 24.9° | 120.0° |
| O4 | C17 | O3 | H16 | 0.0° | 0.0° |
| O6 | C19 | C18 | C16 | 177.6° | 180.0° |
| O6 | C19 | C18 | H17 | 62.2° | 60.0° |
| O6 | C19 | C18 | H18 | 57.5° | 60.0° |
| C19 | C18 | C16 | C15 | 86.8° | 180.0° |
| C19 | C18 | C16 | H17 | 120.1° | 120.0° |
| C19 | C18 | C16 | H18 | 120.1° | 120.0° |
| C19 | C18 | C16 | H14 | 33.2° | 60.0° |
| C19 | C18 | C16 | H15 | 153.2° | 60.0° |
| C19 | C18 | H17 | H18 | 119.6° | 120.0° |
| C18 | C19 | O6 | H19 | 179.9° | 180.0° |
| C17 | C15 | C16 | N5 | 122.8° | 120.0° |
| C17 | C15 | C16 | H13 | 118.6° | 120.0° |
| C17 | C15 | N5 | H13 | 118.9° | 119.9° |
| C17 | C15 | C16 | C18 | 170.1° | 175.0° |
| C17 | C15 | N5 | C14 | 49.2° | 84.9° |
| C17 | C15 | N5 | H12 | 130.8° | 95.0° |
| C17 | C15 | C16 | H14 | 69.9° | 55.0° |
| C17 | C15 | C16 | H15 | 50.1° | 65.0° |
| C15 | C17 | O3 | H16 | 178.9° | 180.0° |
| O3 | C17 | C15 | C16 | 87.2° | 60.0° |
| O3 | C17 | C15 | N5 | 34.9° | 180.0° |
| O3 | C17 | C15 | H13 | 154.1° | 60.0° |
| C16 | C15 | N5 | H13 | 118.3° | 120.0° |
| C15 | C16 | C18 | H14 | 120.0° | 120.1° |
| C15 | C16 | C18 | H15 | 120.0° | 120.0° |
| C16 | C15 | N5 | C14 | 172.0° | 155.1° |
| C16 | C15 | N5 | H12 | 7.9° | 25.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C15 | C16 | C18 | H17 | 33.3° | 60.0° |
| C15 | C16 | C18 | H18 | 153.1° | 60.0° |
| N5 | C15 | C16 | C18 | 47.3° | 65.0° |
| C15 | N5 | C14 | O2 | 0.1° | 0.1° |
| C15 | N5 | C14 | H12 | 180.0° | 179.9° |
| C15 | N5 | C14 | C11 | 179.4° | 180.0° |
| N5 | C15 | C16 | H14 | 167.3° | 175.0° |
| N5 | C15 | C16 | H15 | 72.7° | 55.0° |
| C18 | C16 | C15 | H13 | 71.2° | 55.0° |
| C18 | C16 | H14 | H15 | 119.9° | 120.0° |
| C16 | C18 | H17 | H18 | 119.6° | 120.0° |
| O2 | C14 | N5 | C11 | 179.5° | 179.9° |
| O2 | C14 | C11 | C12 | 170.7° | 0.1° |
| O2 | C14 | C11 | C10 | 8.8° | 179.8° |
| O2 | C14 | N5 | H12 | 179.9° | 180.0° |
| N5 | C14 | C11 | C12 | 8.7° | 180.0° |
| N5 | C14 | C11 | C10 | 171.7° | 0.4° |
| C14 | N5 | C15 | H13 | 69.7° | 35.0° |
| C14 | C11 | C12 | C10 | 179.6° | 179.7° |
| C14 | C11 | C12 | C13 | 179.7° | 180.0° |
| C14 | C11 | C10 | C9 | 179.8° | 179.7° |
| C14 | C11 | C10 | H9 | 0.1° | 0.3° |
| C14 | C11 | C12 | H10 | 0.3° | 0.3° |
| C11 | C14 | N5 | H12 | 0.6° | 0.1° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.6° |
| C12 | C11 | C10 | H9 | 179.7° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H8 | 179.8° | 180.0° |
| C10 | C11 | C12 | H10 | 179.8° | 180.0° |
| C12 | C13 | C8 | H11 | 180.0° | 179.5° |
| C12 | C13 | C8 | C9 | 0.1° | 0.5° |
| C12 | C13 | C8 | C7 | 179.9° | 179.7° |
| N4 | C4 | N2 | N1 | 179.9° | 179.9° |
| N4 | C4 | N2 | C3 | 180.0° | 180.0° |
| N4 | C4 | N1 | C1 | 179.9° | 180.0° |
| N4 | C4 | N2 | H1 | 0.0° | 0.0° |
| C4 | N4 | H4 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.0° | 0.3° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C4 | N2 | C3 | H1 | 180.0° | 180.0° |
| C4 | N2 | C3 | O1 | 180.0° | 180.0° |
| C4 | N2 | C3 | C2 | 0.0° | 0.1° |
| N2 | C4 | N1 | C1 | 0.1° | 0.0° |
| N2 | C4 | N4 | H4 | 179.9° | 0.0° |
| N2 | C4 | N4 | H5 | 0.2° | 180.0° |
| N2 | C3 | O1 | C2 | 180.0° | 179.9° |
| C3 | N2 | C4 | N1 | 0.1° | 0.1° |
| N2 | C3 | C2 | C1 | 0.1° | 0.0° |
| N2 | C3 | C2 | C5 | 179.7° | 180.0° |
| O1 | C3 | C2 | C1 | 179.8° | 180.0° |
| O1 | C3 | C2 | C5 | 0.2° | 0.0° |
| O1 | C3 | N2 | H1 | 0.0° | 0.0° |
| C4 | N1 | C1 | C2 | 0.1° | 0.0° |
| C4 | N1 | C1 | N3 | 180.0° | 180.0° |
| N1 | C4 | N2 | H1 | 179.9° | 179.9° |
| N1 | C4 | N4 | H4 | 0.0° | 180.0° |
| N1 | C4 | N4 | H5 | 180.0° | 0.1° |
| C3 | C2 | C1 | N1 | 0.2° | 0.0° |
| C3 | C2 | C1 | C5 | 179.7° | 180.0° |
| C3 | C2 | C1 | N3 | 179.9° | 180.0° |
| C3 | C2 | C5 | C7 | 0.4° | 0.0° |
| C3 | C2 | C5 | C6 | 179.8° | 180.0° |
| C2 | C3 | N2 | H1 | 180.0° | 179.9° |
| C13 | C8 | C9 | C7 | 180.0° | 179.7° |
| C13 | C8 | C7 | C5 | 143.0° | 90.3° |
| C13 | C8 | C7 | H6 | 23.0° | 149.7° |
| C13 | C8 | C7 | H7 | 97.0° | 29.7° |
| C13 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C13 | C12 | H10 | 180.0° | 179.7° |
| C9 | C8 | C7 | C5 | 37.0° | 90.0° |
| C9 | C8 | C7 | H6 | 157.0° | 30.0° |
| C9 | C8 | C7 | H7 | 83.0° | 150.0° |
| C8 | C9 | C10 | H9 | 179.8° | 180.0° |
| C9 | C8 | C13 | H11 | 179.9° | 180.0° |
| C8 | C7 | C5 | C2 | 62.6° | 85.0° |
| C8 | C7 | C5 | H6 | 120.0° | 120.0° |
| C8 | C7 | C5 | H7 | 120.0° | 120.0° |
| C8 | C7 | C5 | C6 | 117.1° | 95.0° |
| C8 | C7 | H6 | H7 | 119.9° | 120.1° |
| C7 | C8 | C9 | H8 | 0.0° | 0.0° |
| C7 | C8 | C13 | H11 | 0.1° | 0.3° |
| N1 | C1 | C2 | N3 | 179.9° | 180.0° |
| N1 | C1 | C2 | C5 | 179.9° | 180.0° |
| N1 | C1 | N3 | C6 | 180.0° | 180.0° |
| N1 | C1 | N3 | H3 | 0.0° | 0.0° |
| C1 | C2 | C5 | C7 | 180.0° | 180.0° |
| C1 | C2 | C5 | C6 | 0.2° | 0.0° |
| C2 | C1 | N3 | C6 | 0.1° | 0.0° |
| C2 | C1 | N3 | H3 | 179.9° | 180.0° |
| C5 | C2 | C1 | N3 | 0.2° | 0.0° |
| C2 | C5 | C7 | C6 | 179.7° | 180.0° |
| C2 | C5 | C6 | N3 | 0.2° | 0.0° |
| C2 | C5 | C6 | H2 | 179.8° | 180.0° |
| C2 | C5 | C7 | H6 | 57.4° | 155.0° |
| C2 | C5 | C7 | H7 | 177.3° | 35.1° |
| C1 | N3 | C6 | C5 | 0.1° | 0.0° |
| C1 | N3 | C6 | H3 | 180.0° | 180.0° |
| C1 | N3 | C6 | H2 | 179.9° | 180.0° |
| C7 | C5 | C6 | N3 | 179.9° | 180.0° |
| C7 | C5 | C6 | H2 | 0.1° | 0.0° |
| C5 | C7 | H6 | H7 | 119.9° | 119.9° |
| C5 | C6 | N3 | H2 | 180.0° | 180.0° |
| C5 | C6 | N3 | H3 | 180.0° | 180.0° |
| C6 | C5 | C7 | H6 | 122.9° | 25.0° |
| C6 | C5 | C7 | H7 | 3.0° | 144.9° |
| H2 | C6 | N3 | H3 | 0.0° | 0.0° |
| H8 | C9 | C10 | H9 | 0.2° | 0.0° |
| H10 | C12 | C13 | H11 | 0.0° | 0.2° |
| H12 | N5 | C15 | H13 | 110.3° | 145.1° |
| H13 | C15 | C16 | H14 | 48.8° | 65.0° |
| H13 | C15 | C16 | H15 | 168.8° | 175.0° |
| H14 | C16 | C18 | H17 | 153.3° | 180.0° |
| H14 | C16 | C18 | H18 | 86.9° | 60.1° |
| H15 | C16 | C18 | H17 | 86.7° | 60.0° |
| H15 | C16 | C18 | H18 | 33.1° | 180.0° |
