A1B1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| O2 | C15 | sing | 1.45Å | 1.45Å | |
| O2 | C16 | sing | 1.34Å | 1.34Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| C15 | C12 | sing | 1.54Å | 1.53Å | |
| C12 | N3 | sing | 1.47Å | 1.49Å | |
| C16 | O3 | doub | 1.22Å | 1.20Å | |
| C16 | N4 | sing | 1.36Å | 1.37Å | |
| N3 | N2 | sing | 1.39Å | 1.35Å | Aromatic |
| N3 | C17 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| N4 | C17 | sing | 1.39Å | 1.41Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C18 | sing | 1.47Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.47Å | |
| C18 | C19 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | O4 | doub | 1.22Å | 1.23Å | |
| C19 | N5 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | doub | 1.32Å | 1.31Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.35Å | |
| C2 | O1 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C14 | 112.3° | 109.6° |
| C13 | C12 | C15 | 111.3° | 109.6° |
| C13 | C12 | N3 | 109.6° | 109.6° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.4° | 109.5° |
| C12 | C13 | H6 | 109.4° | 109.5° |
| C15 | O2 | C16 | 116.8° | 119.9° |
| O2 | C15 | C12 | 111.4° | 109.3° |
| O2 | C15 | H7 | 109.0° | 109.5° |
| O2 | C15 | H8 | 109.0° | 109.5° |
| O2 | C16 | O3 | 122.4° | 120.5° |
| O2 | C16 | N4 | 113.2° | 119.1° |
| C14 | C12 | C15 | 108.8° | 109.6° |
| C14 | C12 | N3 | 108.3° | 109.6° |
| C12 | C14 | H13 | 109.5° | 109.5° |
| C12 | C14 | H14 | 109.4° | 109.4° |
| C12 | C14 | H15 | 109.4° | 109.5° |
| C15 | C12 | N3 | 106.5° | 108.9° |
| C12 | C15 | H7 | 109.0° | 109.5° |
| C12 | C15 | H8 | 109.0° | 109.6° |
| C12 | N3 | N2 | 117.6° | 127.3° |
| C12 | N3 | C17 | 130.9° | 123.4° |
| O3 | C16 | N4 | 122.2° | 120.5° |
| C16 | N4 | C17 | 131.8° | 116.5° |
| C16 | N4 | H19 | 114.1° | 121.7° |
| N2 | N3 | C17 | 111.4° | 109.2° |
| N3 | N2 | C11 | 107.1° | 109.4° |
| N3 | C17 | N4 | 127.0° | 123.0° |
| N3 | C17 | C18 | 106.5° | 108.2° |
| N2 | C11 | C18 | 109.6° | 107.2° |
| N2 | C11 | C10 | 117.9° | 126.4° |
| N4 | C17 | C18 | 126.5° | 128.8° |
| C17 | N4 | H19 | 114.1° | 121.7° |
| C17 | C18 | C11 | 105.5° | 106.0° |
| C17 | C18 | C19 | 122.4° | 127.0° |
| C18 | C11 | C10 | 132.1° | 126.4° |
| C11 | C18 | C19 | 132.0° | 127.0° |
| C11 | C10 | C9 | 121.1° | 119.8° |
| C11 | C10 | C20 | 119.8° | 119.8° |
| C18 | C19 | O4 | 119.0° | 120.0° |
| C18 | C19 | N5 | 117.8° | 120.0° |
| C10 | C9 | C8 | 121.0° | 121.0° |
| C9 | C10 | C20 | 118.7° | 120.4° |
| C10 | C9 | H18 | 119.5° | 119.5° |
| C9 | C8 | C7 | 120.3° | 120.1° |
| C9 | C8 | H3 | 119.8° | 119.9° |
| C8 | C9 | H18 | 119.5° | 119.6° |
| C10 | C20 | C6 | 121.5° | 119.5° |
| C10 | C20 | H9 | 119.2° | 120.3° |
| C8 | C7 | C6 | 119.3° | 119.4° |
| C8 | C7 | N1 | 118.6° | 120.8° |
| C7 | C8 | H3 | 119.9° | 120.0° |
| C20 | C6 | C7 | 118.9° | 119.7° |
| C20 | C6 | C5 | 122.5° | 121.1° |
| C6 | C20 | H9 | 119.3° | 120.3° |
| C6 | C7 | N1 | 122.1° | 119.8° |
| C7 | C6 | C5 | 118.6° | 119.1° |
| C7 | N1 | C3 | 116.7° | 121.3° |
| C6 | C5 | C4 | 119.4° | 118.3° |
| C6 | C5 | H2 | 120.3° | 120.9° |
| O4 | C19 | N5 | 122.9° | 120.0° |
| C19 | N5 | H20 | 120.0° | 120.0° |
| C19 | N5 | H21 | 120.0° | 120.0° |
| N1 | C3 | C4 | 125.5° | 121.6° |
| N1 | C3 | O1 | 119.0° | 119.2° |
| C5 | C4 | C3 | 117.5° | 119.9° |
| C5 | C4 | H1 | 121.2° | 120.1° |
| C4 | C5 | H2 | 120.3° | 120.8° |
| C4 | C3 | O1 | 115.5° | 119.2° |
| C3 | C4 | H1 | 121.2° | 120.0° |
| C3 | O1 | C2 | 116.4° | 117.0° |
| O1 | C2 | C1 | 105.3° | 109.5° |
| O1 | C2 | H16 | 110.5° | 109.5° |
| O1 | C2 | H17 | 110.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H16 | 110.5° | 109.5° |
| C1 | C2 | H17 | 110.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H20 | N5 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C15 | O2 | 53.9° | 161.8° |
| C13 | C12 | C14 | C15 | 123.6° | 120.3° |
| C13 | C12 | C14 | N3 | 121.1° | 120.3° |
| C13 | C12 | C15 | N3 | 119.3° | 119.8° |
| C13 | C12 | N3 | N2 | 74.8° | 8.3° |
| C13 | C12 | N3 | C17 | 109.9° | 172.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H6 | 119.9° | 120.0° |
| C13 | C12 | C15 | H7 | 66.4° | 78.3° |
| C13 | C12 | C15 | H8 | 174.2° | 41.9° |
| C13 | C12 | C14 | H13 | 180.0° | 60.0° |
| C13 | C12 | C14 | H14 | 60.0° | 180.0° |
| C13 | C12 | C14 | H15 | 60.0° | 60.0° |
| O2 | C15 | C12 | C14 | 178.1° | 77.9° |
| O2 | C15 | C12 | H7 | 120.3° | 119.9° |
| O2 | C15 | C12 | H8 | 120.3° | 120.0° |
| O2 | C15 | C12 | N3 | 65.4° | 42.0° |
| C15 | O2 | C16 | O3 | 150.8° | 98.2° |
| C15 | O2 | C16 | N4 | 45.8° | 81.9° |
| O2 | C15 | H7 | H8 | 119.1° | 120.0° |
| C16 | O2 | C15 | C12 | 102.1° | 44.1° |
| O2 | C16 | O3 | N4 | 161.9° | 179.9° |
| O2 | C16 | N4 | C17 | 18.9° | 9.0° |
| C16 | O2 | C15 | H7 | 137.6° | 75.8° |
| C16 | O2 | C15 | H8 | 18.2° | 164.1° |
| O2 | C16 | N4 | H19 | 161.1° | 171.1° |
| C14 | C12 | C15 | N3 | 116.5° | 119.9° |
| C14 | C12 | N3 | N2 | 47.9° | 128.6° |
| C14 | C12 | N3 | C17 | 127.4° | 51.8° |
| C14 | C12 | C13 | H4 | 180.0° | 60.3° |
| C14 | C12 | C13 | H5 | 60.0° | 59.7° |
| C14 | C12 | C13 | H6 | 60.0° | 179.6° |
| C14 | C12 | C15 | H7 | 57.8° | 42.0° |
| C14 | C12 | C15 | H8 | 61.6° | 162.1° |
| C12 | C14 | H13 | H14 | 120.0° | 120.0° |
| C12 | C14 | H13 | H15 | 120.0° | 120.0° |
| C12 | C14 | H14 | H15 | 119.9° | 120.0° |
| C15 | C12 | N3 | N2 | 164.7° | 111.5° |
| C15 | C12 | N3 | C17 | 10.6° | 68.2° |
| C15 | C12 | C13 | H4 | 57.8° | 60.0° |
| C15 | C12 | C13 | H5 | 62.2° | 180.0° |
| C15 | C12 | C13 | H6 | 177.8° | 60.0° |
| C12 | C15 | H7 | H8 | 119.1° | 120.1° |
| C15 | C12 | C14 | H13 | 56.4° | 60.3° |
| C15 | C12 | C14 | H14 | 176.4° | 59.7° |
| C15 | C12 | C14 | H15 | 63.7° | 179.7° |
| C12 | N3 | N2 | C17 | 176.2° | 179.7° |
| C12 | N3 | N2 | C11 | 177.1° | 179.6° |
| C12 | N3 | C17 | N4 | 3.3° | 0.6° |
| C12 | N3 | C17 | C18 | 177.0° | 179.5° |
| N3 | C12 | C13 | H4 | 59.7° | 179.4° |
| N3 | C12 | C13 | H5 | 179.7° | 60.6° |
| N3 | C12 | C13 | H6 | 60.3° | 59.4° |
| N3 | C12 | C15 | H7 | 174.3° | 161.9° |
| N3 | C12 | C15 | H8 | 54.8° | 78.0° |
| N3 | C12 | C14 | H13 | 58.9° | 179.7° |
| N3 | C12 | C14 | H14 | 61.1° | 59.7° |
| N3 | C12 | C14 | H15 | 179.0° | 60.2° |
| O3 | C16 | N4 | C17 | 144.5° | 171.2° |
| O3 | C16 | N4 | H19 | 35.4° | 8.8° |
| C16 | N4 | C17 | N3 | 27.4° | 44.7° |
| C16 | N4 | C17 | H19 | 180.0° | 179.9° |
| C16 | N4 | C17 | C18 | 152.3° | 135.4° |
| N2 | N3 | C17 | N4 | 178.9° | 179.7° |
| N2 | N3 | C17 | C18 | 1.4° | 0.2° |
| N3 | N2 | C11 | C18 | 0.0° | 0.1° |
| N3 | N2 | C11 | C10 | 173.8° | 179.9° |
| C17 | N3 | N2 | C11 | 0.9° | 0.2° |
| N3 | C17 | N4 | C18 | 179.6° | 179.8° |
| N3 | C17 | C18 | C11 | 1.3° | 0.1° |
| N3 | C17 | C18 | C19 | 177.2° | 179.8° |
| N3 | C17 | N4 | H19 | 152.7° | 135.2° |
| N2 | C11 | C18 | C17 | 0.8° | 0.0° |
| N2 | C11 | C18 | C10 | 172.6° | 180.0° |
| N2 | C11 | C18 | C19 | 176.2° | 179.9° |
| N2 | C11 | C10 | C9 | 42.7° | 145.0° |
| N2 | C11 | C10 | C20 | 129.7° | 35.0° |
| N4 | C17 | C18 | C11 | 179.0° | 179.7° |
| N4 | C17 | C18 | C19 | 3.1° | 0.3° |
| C17 | C18 | C11 | C19 | 175.4° | 180.0° |
| C17 | C18 | C11 | C10 | 173.4° | 179.9° |
| C17 | C18 | C19 | O4 | 8.9° | 90.0° |
| C17 | C18 | C19 | N5 | 164.7° | 90.0° |
| C18 | C17 | N4 | H19 | 27.7° | 44.6° |
| C18 | C11 | C10 | C9 | 145.1° | 35.0° |
| C18 | C11 | C10 | C20 | 42.4° | 145.0° |
| C11 | C18 | C19 | O4 | 176.3° | 90.0° |
| C11 | C18 | C19 | N5 | 10.0° | 90.0° |
| C10 | C11 | C18 | C19 | 11.2° | 0.1° |
| C11 | C10 | C9 | C20 | 172.5° | 180.0° |
| C11 | C10 | C9 | C8 | 178.3° | 180.0° |
| C11 | C10 | C20 | C6 | 175.4° | 180.0° |
| C11 | C10 | C20 | H9 | 4.5° | 0.1° |
| C11 | C10 | C9 | H18 | 1.7° | 0.0° |
| C18 | C19 | O4 | N5 | 173.3° | 180.0° |
| C18 | C19 | N5 | H20 | 173.3° | 0.0° |
| C18 | C19 | N5 | H21 | 6.7° | 180.0° |
| C10 | C9 | C8 | H18 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 5.8° | 0.1° |
| C9 | C10 | C20 | C6 | 2.8° | 0.0° |
| C10 | C9 | C8 | H3 | 174.3° | 179.9° |
| C9 | C10 | C20 | H9 | 177.2° | 179.9° |
| C8 | C9 | C10 | C20 | 5.8° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 2.7° | 0.0° |
| C9 | C8 | C7 | N1 | 178.0° | 180.0° |
| C10 | C20 | C6 | H9 | 180.0° | 179.9° |
| C10 | C20 | C6 | C7 | 0.2° | 0.0° |
| C10 | C20 | C6 | C5 | 179.8° | 180.0° |
| C20 | C10 | C9 | H18 | 174.2° | 180.0° |
| C8 | C7 | C6 | C20 | 0.3° | 0.0° |
| C8 | C7 | C6 | N1 | 179.3° | 179.9° |
| C8 | C7 | C6 | C5 | 179.7° | 180.0° |
| C8 | C7 | N1 | C3 | 178.9° | 179.9° |
| C7 | C8 | C9 | H18 | 174.3° | 180.0° |
| C20 | C6 | C7 | C5 | 180.0° | 180.0° |
| C20 | C6 | C7 | N1 | 179.1° | 180.0° |
| C20 | C6 | C5 | C4 | 179.8° | 180.0° |
| C20 | C6 | C5 | H2 | 0.2° | 0.0° |
| C6 | C7 | N1 | C3 | 1.8° | 0.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C7 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C7 | C8 | H3 | 177.3° | 180.0° |
| C7 | C6 | C20 | H9 | 179.9° | 179.9° |
| N1 | C7 | C6 | C5 | 1.0° | 0.0° |
| C7 | N1 | C3 | C4 | 1.5° | 0.1° |
| C7 | N1 | C3 | O1 | 178.8° | 180.0° |
| N1 | C7 | C8 | H3 | 2.0° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H1 | 179.4° | 179.9° |
| C5 | C6 | C20 | H9 | 0.2° | 0.1° |
| O4 | C19 | N5 | H20 | 0.0° | 180.0° |
| O4 | C19 | N5 | H21 | 180.0° | 0.0° |
| C19 | N5 | H20 | H21 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 0.3° | 0.1° |
| N1 | C3 | C4 | O1 | 179.7° | 179.9° |
| N1 | C3 | O1 | C2 | 3.6° | 0.1° |
| N1 | C3 | C4 | H1 | 179.7° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | O1 | 179.9° | 180.0° |
| C4 | C3 | O1 | C2 | 176.6° | 180.0° |
| C3 | C4 | C5 | H2 | 179.5° | 179.9° |
| C3 | O1 | C2 | C1 | 162.4° | 180.0° |
| O1 | C3 | C4 | H1 | 0.0° | 0.1° |
| C3 | O1 | C2 | H16 | 78.3° | 59.9° |
| C3 | O1 | C2 | H17 | 43.1° | 60.1° |
| O1 | C2 | C1 | H16 | 119.3° | 120.0° |
| O1 | C2 | C1 | H17 | 119.3° | 119.9° |
| O1 | C2 | C1 | H10 | 180.0° | 60.1° |
| O1 | C2 | C1 | H11 | 60.0° | 60.0° |
| O1 | C2 | C1 | H12 | 60.0° | 180.0° |
| O1 | C2 | H16 | H17 | 121.9° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 119.9° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | H16 | H17 | 121.9° | 120.0° |
| H1 | C4 | C5 | H2 | 0.6° | 0.0° |
| H3 | C8 | C9 | H18 | 5.7° | 0.0° |
| H4 | C13 | H5 | H6 | 120.1° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C1 | C2 | H16 | 60.7° | 60.0° |
| H10 | C1 | C2 | H17 | 60.6° | 180.0° |
| H11 | C1 | C2 | H16 | 179.3° | 180.0° |
| H11 | C1 | C2 | H17 | 59.3° | 60.0° |
| H12 | C1 | C2 | H16 | 59.3° | 60.0° |
| H12 | C1 | C2 | H17 | 179.4° | 60.1° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
