A1B1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | O3 | sing | 1.43Å | 1.43Å | |
| C18 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C1 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.38Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C2 | sing | 1.47Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C17 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C14 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.37Å | |
| C11 | O2 | sing | 1.43Å | 1.41Å | |
| C11 | C12 | sing | 1.53Å | 1.48Å | |
| C11 | C13 | sing | 1.53Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å | |
| O3 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C21 | 105.9° | 109.5° |
| C20 | C19 | C18 | 108.8° | 109.4° |
| C20 | C19 | C22 | 107.0° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C19 | C20 | H9 | 109.4° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.4° |
| C21 | C19 | C18 | 113.0° | 109.5° |
| C21 | C19 | C22 | 112.0° | 109.5° |
| C19 | C21 | O3 | 114.0° | 109.4° |
| C19 | C21 | H11 | 108.3° | 109.5° |
| C19 | C21 | H12 | 108.3° | 109.5° |
| C18 | C19 | C22 | 109.9° | 109.4° |
| C19 | C18 | N4 | 114.8° | 109.5° |
| C19 | C18 | H21 | 108.1° | 109.5° |
| C19 | C18 | H22 | 108.1° | 109.5° |
| C19 | C22 | H13 | 109.5° | 109.5° |
| C19 | C22 | H14 | 109.5° | 109.5° |
| C19 | C22 | H15 | 109.5° | 109.4° |
| O3 | C21 | H11 | 108.3° | 109.5° |
| O3 | C21 | H12 | 108.3° | 109.4° |
| C21 | O3 | H26 | 109.5° | 114.0° |
| C18 | N4 | N3 | 119.9° | 125.2° |
| C18 | N4 | C1 | 128.9° | 125.1° |
| N4 | C18 | H21 | 108.1° | 109.4° |
| N4 | C18 | H22 | 108.1° | 109.5° |
| N3 | N4 | C1 | 111.2° | 109.7° |
| N4 | N3 | C4 | 106.8° | 109.4° |
| N4 | C1 | N1 | 123.7° | 126.2° |
| N4 | C1 | C2 | 107.0° | 107.6° |
| N3 | C4 | C2 | 109.8° | 107.1° |
| N3 | C4 | C5 | 118.4° | 126.4° |
| N1 | C1 | C2 | 129.3° | 126.2° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C4 | 105.2° | 106.2° |
| C1 | C2 | C3 | 120.9° | 126.9° |
| C2 | C4 | C5 | 131.6° | 126.5° |
| C4 | C2 | C3 | 133.6° | 126.9° |
| C4 | C5 | C17 | 120.9° | 119.7° |
| C4 | C5 | C6 | 120.6° | 119.7° |
| C5 | C17 | C16 | 121.0° | 120.9° |
| C17 | C5 | C6 | 118.4° | 120.6° |
| C5 | C17 | H7 | 119.5° | 119.6° |
| C17 | C16 | C15 | 121.0° | 120.0° |
| C16 | C17 | H7 | 119.5° | 119.6° |
| C17 | C16 | H20 | 119.5° | 120.0° |
| C2 | C3 | O1 | 117.3° | 120.0° |
| C2 | C3 | N2 | 119.7° | 120.0° |
| C5 | C6 | C7 | 121.9° | 119.5° |
| C5 | C6 | H3 | 119.1° | 120.2° |
| C16 | C15 | C7 | 118.3° | 119.6° |
| C16 | C15 | C14 | 122.5° | 121.0° |
| C15 | C16 | H20 | 119.5° | 120.0° |
| C6 | C7 | C15 | 119.1° | 119.5° |
| C6 | C7 | C8 | 122.5° | 121.1° |
| C7 | C6 | H3 | 119.0° | 120.3° |
| C7 | C15 | C14 | 119.2° | 119.3° |
| C15 | C7 | C8 | 118.3° | 119.5° |
| C15 | C14 | C10 | 120.3° | 119.7° |
| C15 | C14 | H19 | 119.9° | 120.1° |
| C7 | C8 | C9 | 121.6° | 119.7° |
| C7 | C8 | H4 | 119.2° | 120.1° |
| O1 | C3 | N2 | 123.0° | 120.0° |
| C3 | N2 | H24 | 120.0° | 120.0° |
| C3 | N2 | H25 | 120.0° | 120.0° |
| C14 | C10 | C9 | 120.6° | 120.9° |
| C14 | C10 | O2 | 122.4° | 119.5° |
| C10 | C14 | H19 | 119.9° | 120.1° |
| C8 | C9 | C10 | 119.9° | 120.9° |
| C9 | C8 | H4 | 119.2° | 120.2° |
| C8 | C9 | H23 | 120.0° | 119.5° |
| C9 | C10 | O2 | 116.9° | 119.6° |
| C10 | C9 | H23 | 120.1° | 119.6° |
| C10 | O2 | C11 | 118.0° | 117.0° |
| O2 | C11 | C12 | 117.2° | 117.5° |
| O2 | C11 | C13 | 117.2° | 117.5° |
| O2 | C11 | H16 | 117.7° | 115.6° |
| C12 | C11 | C13 | 59.8° | 60.0° |
| C11 | C12 | C13 | 60.3° | 60.0° |
| C12 | C11 | H16 | 116.2° | 117.5° |
| C11 | C12 | H17 | 119.9° | 117.5° |
| C11 | C12 | H18 | 119.9° | 117.5° |
| C11 | C13 | C12 | 59.9° | 60.1° |
| C11 | C13 | H5 | 120.0° | 117.5° |
| C11 | C13 | H6 | 120.0° | 117.5° |
| C13 | C11 | H16 | 116.1° | 117.5° |
| C12 | C13 | H5 | 120.0° | 117.5° |
| C12 | C13 | H6 | 120.0° | 117.5° |
| C13 | C12 | H17 | 120.0° | 117.5° |
| C13 | C12 | H18 | 119.9° | 117.5° |
| H1 | N1 | H2 | 109.4° | 120.1° |
| H5 | C13 | H6 | 109.5° | 115.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.4° | 109.5° |
| H13 | C22 | H15 | 109.5° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 115.6° |
| H21 | C18 | H22 | 109.5° | 109.4° |
| H24 | N2 | H25 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C21 | C18 | 119.0° | 120.0° |
| C20 | C19 | C21 | C22 | 116.3° | 120.0° |
| C20 | C19 | C18 | C22 | 116.8° | 120.0° |
| C20 | C19 | C21 | O3 | 174.8° | 60.0° |
| C20 | C19 | C18 | N4 | 141.1° | 60.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.1° |
| C19 | C20 | H8 | H10 | 120.0° | 119.9° |
| C19 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C19 | C21 | H11 | 64.6° | 180.0° |
| C20 | C19 | C21 | H12 | 54.1° | 59.9° |
| C20 | C19 | C22 | H13 | 180.0° | 59.9° |
| C20 | C19 | C22 | H14 | 60.0° | 180.0° |
| C20 | C19 | C22 | H15 | 60.0° | 60.1° |
| C20 | C19 | C18 | H21 | 98.1° | 60.0° |
| C20 | C19 | C18 | H22 | 20.3° | 180.0° |
| C21 | C19 | C18 | C22 | 125.8° | 120.0° |
| C19 | C21 | O3 | H11 | 120.7° | 120.0° |
| C19 | C21 | O3 | H12 | 120.7° | 120.0° |
| C21 | C19 | C18 | N4 | 101.5° | 180.0° |
| C21 | C19 | C20 | H8 | 180.0° | 60.0° |
| C21 | C19 | C20 | H9 | 60.0° | 180.0° |
| C21 | C19 | C20 | H10 | 60.0° | 60.0° |
| C19 | C21 | H11 | H12 | 118.0° | 120.0° |
| C21 | C19 | C22 | H13 | 64.4° | 180.0° |
| C21 | C19 | C22 | H14 | 175.6° | 59.9° |
| C21 | C19 | C22 | H15 | 55.6° | 60.0° |
| C21 | C19 | C18 | H21 | 19.3° | 60.0° |
| C21 | C19 | C18 | H22 | 137.7° | 60.0° |
| C19 | C21 | O3 | H26 | 180.0° | 180.0° |
| C18 | C19 | C21 | O3 | 55.7° | 180.0° |
| C19 | C18 | N4 | H21 | 120.8° | 120.0° |
| C19 | C18 | N4 | H22 | 120.8° | 120.1° |
| C19 | C18 | N4 | N3 | 83.3° | 90.0° |
| C19 | C18 | N4 | C1 | 99.0° | 90.0° |
| C18 | C19 | C20 | H8 | 58.2° | 60.1° |
| C18 | C19 | C20 | H9 | 61.8° | 60.0° |
| C18 | C19 | C20 | H10 | 178.2° | 180.0° |
| C18 | C19 | C21 | H11 | 176.4° | 60.0° |
| C18 | C19 | C21 | H12 | 64.9° | 60.1° |
| C18 | C19 | C22 | H13 | 62.1° | 60.0° |
| C18 | C19 | C22 | H14 | 57.9° | 60.0° |
| C18 | C19 | C22 | H15 | 177.9° | 180.0° |
| C19 | C18 | H21 | H22 | 117.6° | 120.0° |
| C22 | C19 | C21 | O3 | 69.0° | 60.0° |
| C22 | C19 | C18 | N4 | 24.3° | 60.0° |
| C22 | C19 | C20 | H8 | 60.4° | 180.0° |
| C22 | C19 | C20 | H9 | 179.6° | 59.9° |
| C22 | C19 | C20 | H10 | 59.6° | 60.1° |
| C22 | C19 | C21 | H11 | 51.7° | 60.0° |
| C22 | C19 | C21 | H12 | 170.4° | 180.0° |
| C19 | C22 | H13 | H14 | 120.0° | 120.1° |
| C19 | C22 | H13 | H15 | 120.0° | 120.0° |
| C19 | C22 | H14 | H15 | 120.0° | 120.0° |
| C22 | C19 | C18 | H21 | 145.1° | 180.0° |
| C22 | C19 | C18 | H22 | 96.5° | 60.0° |
| O3 | C21 | H11 | H12 | 117.9° | 120.0° |
| C18 | N4 | N3 | C1 | 178.1° | 180.0° |
| C18 | N4 | N3 | C4 | 179.3° | 180.0° |
| C18 | N4 | C1 | N1 | 4.2° | 0.0° |
| C18 | N4 | C1 | C2 | 177.8° | 180.0° |
| N4 | C18 | H21 | H22 | 117.6° | 119.9° |
| N3 | N4 | C1 | N1 | 177.9° | 180.0° |
| N3 | N4 | C1 | C2 | 0.0° | 0.0° |
| N4 | N3 | C4 | C2 | 2.0° | 0.0° |
| N4 | N3 | C4 | C5 | 176.8° | 180.0° |
| N3 | N4 | C18 | H21 | 155.9° | 30.0° |
| N3 | N4 | C18 | H22 | 37.4° | 149.9° |
| C1 | N4 | N3 | C4 | 1.2° | 0.0° |
| N4 | C1 | N1 | C2 | 177.5° | 180.0° |
| N4 | C1 | C2 | C4 | 1.2° | 0.0° |
| N4 | C1 | C2 | C3 | 175.3° | 179.9° |
| N4 | C1 | N1 | H1 | 180.0° | 180.0° |
| N4 | C1 | N1 | H2 | 60.0° | 0.3° |
| C1 | N4 | C18 | H21 | 21.8° | 150.0° |
| C1 | N4 | C18 | H22 | 140.2° | 30.1° |
| N3 | C4 | C2 | C1 | 2.0° | 0.0° |
| N3 | C4 | C2 | C5 | 173.9° | 180.0° |
| N3 | C4 | C5 | C17 | 42.1° | 144.7° |
| N3 | C4 | C2 | C3 | 175.1° | 179.9° |
| N3 | C4 | C5 | C6 | 133.3° | 35.1° |
| N1 | C1 | C2 | C4 | 176.6° | 180.0° |
| N1 | C1 | C2 | C3 | 2.5° | 0.1° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| C1 | C2 | C4 | C3 | 173.0° | 179.9° |
| C1 | C2 | C4 | C5 | 175.9° | 180.0° |
| C1 | C2 | C3 | O1 | 15.5° | 90.1° |
| C1 | C2 | C3 | N2 | 162.8° | 89.9° |
| C2 | C1 | N1 | H1 | 2.5° | 0.0° |
| C2 | C1 | N1 | H2 | 117.5° | 179.7° |
| C2 | C4 | C5 | C17 | 144.5° | 35.2° |
| C2 | C4 | C5 | C6 | 40.1° | 145.0° |
| C4 | C2 | C3 | O1 | 172.3° | 90.0° |
| C4 | C2 | C3 | N2 | 9.4° | 90.0° |
| C4 | C5 | C17 | C6 | 175.5° | 179.8° |
| C4 | C5 | C17 | C16 | 179.3° | 179.7° |
| C5 | C4 | C2 | C3 | 11.1° | 0.1° |
| C4 | C5 | C6 | C7 | 176.8° | 180.0° |
| C4 | C5 | C6 | H3 | 3.2° | 0.0° |
| C4 | C5 | C17 | H7 | 0.7° | 0.0° |
| C5 | C17 | C16 | H7 | 180.0° | 179.7° |
| C5 | C17 | C16 | C15 | 6.1° | 0.5° |
| C17 | C5 | C6 | C7 | 1.3° | 0.2° |
| C17 | C5 | C6 | H3 | 178.7° | 179.8° |
| C5 | C17 | C16 | H20 | 173.9° | 180.0° |
| C16 | C17 | C5 | C6 | 5.2° | 0.5° |
| C17 | C16 | C15 | H20 | 180.0° | 179.5° |
| C17 | C16 | C15 | C7 | 3.0° | 0.3° |
| C17 | C16 | C15 | C14 | 176.8° | 179.7° |
| C2 | C3 | O1 | N2 | 178.2° | 180.0° |
| C2 | C3 | N2 | H24 | 178.2° | 0.0° |
| C2 | C3 | N2 | H25 | 1.9° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C15 | 1.6° | 0.0° |
| C5 | C6 | C7 | C8 | 178.5° | 179.9° |
| C6 | C5 | C17 | H7 | 174.8° | 179.8° |
| C16 | C15 | C7 | C6 | 0.8° | 0.0° |
| C16 | C15 | C7 | C14 | 179.8° | 180.0° |
| C16 | C15 | C7 | C8 | 179.3° | 180.0° |
| C16 | C15 | C14 | C10 | 177.6° | 180.0° |
| C15 | C16 | C17 | H7 | 173.9° | 179.7° |
| C16 | C15 | C14 | H19 | 2.4° | 0.1° |
| C6 | C7 | C15 | C8 | 180.0° | 180.0° |
| C6 | C7 | C15 | C14 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 179.4° | 180.0° |
| C6 | C7 | C8 | H4 | 0.6° | 0.1° |
| C7 | C15 | C14 | C10 | 2.2° | 0.0° |
| C15 | C7 | C8 | C9 | 0.6° | 0.0° |
| C15 | C7 | C6 | H3 | 178.4° | 180.0° |
| C15 | C7 | C8 | H4 | 179.4° | 180.0° |
| C7 | C15 | C14 | H19 | 177.8° | 180.0° |
| C7 | C15 | C16 | H20 | 177.0° | 179.7° |
| C14 | C15 | C7 | C8 | 0.6° | 0.0° |
| C15 | C14 | C10 | H19 | 180.0° | 179.9° |
| C15 | C14 | C10 | C9 | 2.6° | 0.1° |
| C15 | C14 | C10 | O2 | 179.8° | 180.0° |
| C14 | C15 | C16 | H20 | 3.2° | 0.2° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C6 | H3 | 1.6° | 0.0° |
| C7 | C8 | C9 | H23 | 179.8° | 180.0° |
| O1 | C3 | N2 | H24 | 0.0° | 180.0° |
| O1 | C3 | N2 | H25 | 180.0° | 0.1° |
| C3 | N2 | H24 | H25 | 180.0° | 179.9° |
| C14 | C10 | C9 | C8 | 1.4° | 0.0° |
| C14 | C10 | C9 | O2 | 177.7° | 179.9° |
| C14 | C10 | O2 | C11 | 8.6° | 173.3° |
| C14 | C10 | C9 | H23 | 178.5° | 180.0° |
| C8 | C9 | C10 | H23 | 180.0° | 180.0° |
| C8 | C9 | C10 | O2 | 179.1° | 180.0° |
| C9 | C10 | O2 | C11 | 173.8° | 6.8° |
| C10 | C9 | C8 | H4 | 179.8° | 180.0° |
| C9 | C10 | C14 | H19 | 177.3° | 180.0° |
| C10 | O2 | C11 | C12 | 166.3° | 157.8° |
| C10 | O2 | C11 | C13 | 98.1° | 133.6° |
| C10 | O2 | C11 | H16 | 47.7° | 12.1° |
| O2 | C10 | C14 | H19 | 0.2° | 0.0° |
| O2 | C10 | C9 | H23 | 0.8° | 0.0° |
| O2 | C11 | C12 | C13 | 107.2° | 107.5° |
| O2 | C11 | C12 | H16 | 146.5° | 145.0° |
| O2 | C11 | C13 | H16 | 146.4° | 145.1° |
| O2 | C11 | C13 | H5 | 143.4° | 145.0° |
| O2 | C11 | C13 | H6 | 2.3° | 0.0° |
| O2 | C11 | C12 | H17 | 2.4° | 145.1° |
| O2 | C11 | C12 | H18 | 143.2° | 0.0° |
| C12 | C11 | C13 | H16 | 106.5° | 107.5° |
| C11 | C12 | C13 | H17 | 109.5° | 107.5° |
| C11 | C12 | C13 | H18 | 109.5° | 107.5° |
| C12 | C11 | C13 | H5 | 109.4° | 107.5° |
| C12 | C11 | C13 | H6 | 109.4° | 107.5° |
| C11 | C12 | H17 | H18 | 144.5° | 145.7° |
| C11 | C13 | H5 | H6 | 144.8° | 145.6° |
| C12 | C13 | H5 | H6 | 144.8° | 145.7° |
| C13 | C12 | H17 | H18 | 144.6° | 145.7° |
| H4 | C8 | C9 | H23 | 0.2° | 0.0° |
| H5 | C13 | C11 | H16 | 3.0° | 0.1° |
| H5 | C13 | C12 | H17 | 141.0° | 0.0° |
| H5 | C13 | C12 | H18 | 0.1° | 145.0° |
| H6 | C13 | C11 | H16 | 144.1° | 145.0° |
| H6 | C13 | C12 | H17 | 0.1° | 145.0° |
| H6 | C13 | C12 | H18 | 141.0° | 0.0° |
| H7 | C17 | C16 | H20 | 6.1° | 0.3° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C21 | O3 | H26 | 59.3° | 60.0° |
| H12 | C21 | O3 | H26 | 59.3° | 60.0° |
| H13 | C22 | H14 | H15 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 144.2° | 0.0° |
| H16 | C11 | C12 | H18 | 3.3° | 145.0° |
