A1A3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.55Å | 1.56Å | |
| C15 | C16 | sing | 1.54Å | 1.60Å | |
| C14 | C13 | sing | 1.55Å | 1.37Å | |
| C16 | N12 | sing | 1.47Å | 1.35Å | |
| C13 | N12 | sing | 1.48Å | 1.61Å | |
| N12 | C11 | sing | 1.39Å | 1.48Å | |
| F10 | C09 | sing | 1.35Å | 1.35Å | |
| C11 | C09 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| O03 | P02 | doub | 1.48Å | 1.46Å | |
| C09 | C08 | sing | 1.36Å | 1.41Å | Aromatic |
| O01 | P02 | sing | 1.61Å | 1.49Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.37Å | Aromatic |
| P02 | O04 | sing | 1.61Å | 1.52Å | |
| P02 | C05 | sing | 1.82Å | 1.87Å | |
| C18 | C07 | sing | 1.41Å | 1.43Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.53Å | |
| C07 | C06 | sing | 1.42Å | 1.53Å | |
| C20 | N19 | sing | 1.46Å | 1.48Å | |
| N19 | C22 | sing | 1.35Å | 1.47Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C06 | C21 | doub | 1.36Å | 1.45Å | |
| C22 | C21 | sing | 1.41Å | 1.51Å | |
| C22 | O23 | doub | 1.22Å | 1.20Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| O01 | H10 | sing | 0.97Å | 0.95Å | |
| O04 | H11 | sing | 0.97Å | 0.95Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 103.6° | 103.0° |
| C15 | C14 | C13 | 107.9° | 101.6° |
| C15 | C14 | H4 | 109.9° | 111.0° |
| C15 | C14 | H5 | 109.9° | 111.0° |
| C14 | C15 | H6 | 110.9° | 110.7° |
| C14 | C15 | H7 | 110.9° | 110.7° |
| C15 | C16 | N12 | 105.4° | 107.2° |
| C15 | C16 | H2 | 110.5° | 109.9° |
| C15 | C16 | H3 | 110.5° | 110.1° |
| C16 | C15 | H6 | 110.9° | 110.7° |
| C16 | C15 | H7 | 110.9° | 110.7° |
| C14 | C13 | N12 | 104.5° | 104.8° |
| C13 | C14 | H4 | 109.9° | 111.0° |
| C13 | C14 | H5 | 109.8° | 111.0° |
| C14 | C13 | H8 | 110.7° | 110.4° |
| C14 | C13 | H9 | 110.7° | 110.3° |
| C16 | N12 | C13 | 111.8° | 108.5° |
| C16 | N12 | C11 | 122.0° | 111.0° |
| N12 | C16 | H2 | 110.5° | 109.9° |
| N12 | C16 | H3 | 110.5° | 109.9° |
| C13 | N12 | C11 | 121.9° | 111.0° |
| N12 | C13 | H8 | 110.7° | 110.4° |
| N12 | C13 | H9 | 110.7° | 110.4° |
| N12 | C11 | C09 | 120.0° | 119.8° |
| N12 | C11 | C17 | 121.9° | 119.8° |
| F10 | C09 | C11 | 117.4° | 119.7° |
| F10 | C09 | C08 | 120.3° | 119.7° |
| C09 | C11 | C17 | 117.9° | 120.4° |
| C11 | C09 | C08 | 122.0° | 120.5° |
| C11 | C17 | C18 | 120.0° | 119.8° |
| C11 | C17 | H1 | 120.0° | 120.1° |
| O03 | P02 | O01 | 113.6° | 109.5° |
| O03 | P02 | O04 | 112.0° | 109.5° |
| O03 | P02 | C05 | 107.3° | 109.5° |
| C09 | C08 | C07 | 119.9° | 119.8° |
| C09 | C08 | H14 | 120.0° | 120.1° |
| O01 | P02 | O04 | 108.1° | 109.5° |
| O01 | P02 | C05 | 112.6° | 109.5° |
| P02 | O01 | H10 | 109.5° | 114.0° |
| C17 | C18 | C07 | 122.3° | 119.6° |
| C17 | C18 | N19 | 117.4° | 120.7° |
| C18 | C17 | H1 | 120.0° | 120.1° |
| C08 | C07 | C18 | 117.7° | 119.9° |
| C08 | C07 | C06 | 122.2° | 120.7° |
| C07 | C08 | H14 | 120.0° | 120.1° |
| O04 | P02 | C05 | 102.8° | 109.4° |
| P02 | O04 | H11 | 109.5° | 114.0° |
| P02 | C05 | C06 | 109.7° | 109.5° |
| P02 | C05 | H12 | 109.4° | 109.4° |
| P02 | C05 | H13 | 109.4° | 109.5° |
| C07 | C18 | N19 | 120.3° | 119.7° |
| C18 | C07 | C06 | 120.1° | 119.4° |
| C18 | N19 | C20 | 119.5° | 119.8° |
| C18 | N19 | C22 | 119.4° | 120.4° |
| C07 | C06 | C05 | 124.7° | 120.4° |
| C07 | C06 | C21 | 120.2° | 119.2° |
| C20 | N19 | C22 | 121.1° | 119.8° |
| N19 | C20 | H15 | 109.5° | 109.5° |
| N19 | C20 | H16 | 109.5° | 109.5° |
| N19 | C20 | H17 | 109.5° | 109.5° |
| N19 | C22 | C21 | 120.3° | 121.0° |
| N19 | C22 | O23 | 120.3° | 119.5° |
| C05 | C06 | C21 | 115.1° | 120.4° |
| C06 | C05 | H12 | 109.4° | 109.5° |
| C06 | C05 | H13 | 109.4° | 109.5° |
| C06 | C21 | C22 | 119.6° | 120.4° |
| C06 | C21 | H18 | 120.2° | 119.8° |
| C21 | C22 | O23 | 119.4° | 119.5° |
| C22 | C21 | H18 | 120.2° | 119.8° |
| H2 | C16 | H3 | 109.5° | 109.8° |
| H4 | C14 | H5 | 109.4° | 110.9° |
| H6 | C15 | H7 | 109.5° | 110.7° |
| H8 | C13 | H9 | 109.5° | 110.4° |
| H12 | C05 | H13 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H15 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H6 | 119.1° | 118.4° |
| C14 | C15 | C16 | H7 | 119.0° | 118.4° |
| C15 | C14 | C13 | H4 | 119.8° | 118.0° |
| C15 | C14 | C13 | H5 | 119.8° | 118.1° |
| C14 | C15 | C16 | N12 | 14.2° | 22.3° |
| C15 | C14 | C13 | N12 | 25.2° | 37.1° |
| C14 | C15 | C16 | H2 | 105.2° | 97.1° |
| C14 | C15 | C16 | H3 | 133.6° | 141.8° |
| C15 | C14 | H4 | H5 | 120.8° | 123.9° |
| C14 | C15 | H6 | H7 | 122.7° | 123.2° |
| C15 | C14 | C13 | H8 | 94.0° | 81.8° |
| C15 | C14 | C13 | H9 | 144.4° | 155.9° |
| C16 | C15 | C14 | C13 | 25.6° | 35.7° |
| C15 | C16 | N12 | H2 | 119.3° | 119.4° |
| C15 | C16 | N12 | H3 | 119.4° | 119.6° |
| C15 | C16 | N12 | C13 | 0.3° | 1.0° |
| C15 | C16 | N12 | C11 | 157.3° | 123.2° |
| C15 | C16 | H2 | H3 | 121.9° | 121.2° |
| C16 | C15 | C14 | H4 | 145.4° | 153.8° |
| C16 | C15 | C14 | H5 | 94.1° | 82.4° |
| C16 | C15 | H6 | H7 | 122.7° | 123.2° |
| C14 | C13 | N12 | C16 | 16.8° | 24.1° |
| C14 | C13 | N12 | H8 | 119.2° | 118.9° |
| C14 | C13 | N12 | H9 | 119.2° | 118.8° |
| C14 | C13 | N12 | C11 | 173.8° | 146.4° |
| C13 | C14 | H4 | H5 | 120.7° | 123.9° |
| C13 | C14 | C15 | H6 | 144.7° | 82.8° |
| C13 | C14 | C15 | H7 | 93.4° | 154.0° |
| C14 | C13 | H8 | H9 | 122.3° | 122.3° |
| C16 | N12 | C13 | C11 | 157.0° | 122.2° |
| C16 | N12 | C11 | C09 | 19.6° | 120.0° |
| C16 | N12 | C11 | C17 | 165.4° | 60.0° |
| N12 | C16 | H2 | H3 | 121.9° | 121.0° |
| N12 | C16 | C15 | H6 | 133.2° | 96.1° |
| N12 | C16 | C15 | H7 | 104.8° | 140.7° |
| C16 | N12 | C13 | H8 | 102.4° | 94.8° |
| C16 | N12 | C13 | H9 | 136.0° | 142.9° |
| C13 | N12 | C11 | C09 | 174.3° | 119.2° |
| C13 | N12 | C11 | C17 | 10.7° | 60.8° |
| C13 | N12 | C16 | H2 | 119.6° | 120.4° |
| C13 | N12 | C16 | H3 | 119.1° | 118.6° |
| N12 | C13 | C14 | H4 | 145.0° | 155.1° |
| N12 | C13 | C14 | H5 | 94.6° | 81.0° |
| N12 | C13 | H8 | H9 | 122.3° | 122.3° |
| N12 | C11 | C09 | F10 | 5.2° | 0.0° |
| N12 | C11 | C09 | C17 | 175.2° | 180.0° |
| N12 | C11 | C09 | C08 | 179.4° | 179.5° |
| N12 | C11 | C17 | C18 | 178.9° | 180.0° |
| N12 | C11 | C17 | H1 | 1.1° | 0.2° |
| C11 | N12 | C16 | H2 | 83.4° | 117.3° |
| C11 | N12 | C16 | H3 | 37.9° | 3.6° |
| C11 | N12 | C13 | H8 | 54.6° | 27.4° |
| C11 | N12 | C13 | H9 | 67.0° | 94.8° |
| F10 | C09 | C11 | C08 | 174.2° | 179.5° |
| F10 | C09 | C11 | C17 | 179.5° | 180.0° |
| F10 | C09 | C08 | C07 | 178.6° | 179.7° |
| F10 | C09 | C08 | H14 | 1.4° | 0.2° |
| C09 | C11 | C17 | C18 | 3.8° | 0.0° |
| C11 | C09 | C08 | C07 | 4.6° | 0.8° |
| C09 | C11 | C17 | H1 | 176.2° | 179.7° |
| C11 | C09 | C08 | H14 | 175.4° | 179.7° |
| C17 | C11 | C09 | C08 | 5.4° | 0.6° |
| C11 | C17 | C18 | H1 | 180.0° | 179.8° |
| C11 | C17 | C18 | C07 | 1.5° | 0.2° |
| C11 | C17 | C18 | N19 | 179.6° | 179.7° |
| O03 | P02 | O01 | O04 | 125.0° | 120.0° |
| O03 | P02 | O01 | C05 | 122.3° | 120.0° |
| O03 | P02 | O04 | C05 | 114.9° | 120.0° |
| O03 | P02 | C05 | C06 | 70.9° | 55.0° |
| O03 | P02 | O01 | H10 | 0.0° | 180.0° |
| O03 | P02 | O04 | H11 | 0.0° | 60.0° |
| O03 | P02 | C05 | H12 | 49.1° | 65.0° |
| O03 | P02 | C05 | H13 | 169.1° | 175.0° |
| C09 | C08 | C07 | H14 | 180.0° | 179.5° |
| C09 | C08 | C07 | C18 | 2.0° | 0.5° |
| C09 | C08 | C07 | C06 | 178.5° | 179.4° |
| O01 | P02 | O04 | C05 | 119.2° | 120.0° |
| O01 | P02 | C05 | C06 | 54.9° | 65.0° |
| O01 | P02 | O04 | H11 | 125.9° | 60.0° |
| O01 | P02 | C05 | H12 | 174.9° | 174.9° |
| O01 | P02 | C05 | H13 | 65.1° | 55.0° |
| C17 | C18 | C07 | C08 | 0.6° | 0.0° |
| C17 | C18 | C07 | N19 | 178.9° | 179.9° |
| C17 | C18 | C07 | C06 | 180.0° | 180.0° |
| C17 | C18 | N19 | C20 | 0.3° | 0.0° |
| C17 | C18 | N19 | C22 | 178.7° | 179.9° |
| C08 | C07 | C18 | C06 | 179.5° | 180.0° |
| C08 | C07 | C18 | N19 | 179.4° | 179.9° |
| C08 | C07 | C06 | C05 | 0.9° | 0.1° |
| C08 | C07 | C06 | C21 | 178.8° | 179.9° |
| O04 | P02 | C05 | C06 | 170.9° | 175.0° |
| O04 | P02 | O01 | H10 | 124.9° | 60.0° |
| O04 | P02 | C05 | H12 | 69.1° | 55.0° |
| O04 | P02 | C05 | H13 | 50.9° | 65.0° |
| P02 | C05 | C06 | C07 | 72.6° | 180.0° |
| P02 | C05 | C06 | H12 | 120.0° | 120.0° |
| P02 | C05 | C06 | H13 | 120.0° | 120.0° |
| P02 | C05 | C06 | C21 | 107.7° | 0.0° |
| C05 | P02 | O01 | H10 | 122.3° | 59.9° |
| C05 | P02 | O04 | H11 | 114.9° | 180.0° |
| P02 | C05 | H12 | H13 | 119.9° | 120.0° |
| C07 | C18 | N19 | C20 | 178.6° | 180.0° |
| C07 | C18 | N19 | C22 | 0.2° | 0.0° |
| C18 | C07 | C06 | C05 | 178.5° | 180.0° |
| C18 | C07 | C06 | C21 | 1.8° | 0.0° |
| C07 | C18 | C17 | H1 | 178.5° | 180.0° |
| C18 | C07 | C08 | H14 | 177.9° | 180.0° |
| N19 | C18 | C07 | C06 | 1.1° | 0.0° |
| C18 | N19 | C20 | C22 | 178.4° | 179.9° |
| C18 | N19 | C22 | C21 | 0.9° | 0.1° |
| C18 | N19 | C22 | O23 | 179.7° | 180.0° |
| N19 | C18 | C17 | H1 | 0.4° | 0.1° |
| C18 | N19 | C20 | H15 | 180.0° | 90.0° |
| C18 | N19 | C20 | H16 | 60.0° | 150.0° |
| C18 | N19 | C20 | H17 | 60.0° | 30.0° |
| C07 | C06 | C05 | C21 | 179.7° | 180.0° |
| C07 | C06 | C21 | C22 | 1.1° | 0.0° |
| C07 | C06 | C05 | H12 | 47.4° | 60.0° |
| C07 | C06 | C05 | H13 | 167.4° | 60.0° |
| C06 | C07 | C08 | H14 | 1.5° | 0.0° |
| C07 | C06 | C21 | H18 | 178.9° | 180.0° |
| C20 | N19 | C22 | C21 | 179.3° | 180.0° |
| C20 | N19 | C22 | O23 | 1.9° | 0.1° |
| N19 | C20 | H15 | H16 | 120.0° | 120.0° |
| N19 | C20 | H15 | H17 | 120.0° | 120.0° |
| N19 | C20 | H16 | H17 | 120.0° | 120.0° |
| N19 | C22 | C21 | C06 | 0.2° | 0.1° |
| N19 | C22 | C21 | O23 | 178.8° | 179.9° |
| C22 | N19 | C20 | H15 | 1.6° | 89.9° |
| C22 | N19 | C20 | H16 | 121.7° | 30.1° |
| C22 | N19 | C20 | H17 | 118.4° | 150.1° |
| N19 | C22 | C21 | H18 | 179.8° | 180.0° |
| C05 | C06 | C21 | C22 | 179.2° | 180.0° |
| C06 | C05 | H12 | H13 | 119.9° | 120.1° |
| C05 | C06 | C21 | H18 | 0.8° | 0.0° |
| C06 | C21 | C22 | H18 | 180.0° | 179.9° |
| C06 | C21 | C22 | O23 | 179.1° | 180.0° |
| C21 | C06 | C05 | H12 | 132.3° | 120.0° |
| C21 | C06 | C05 | H13 | 12.3° | 120.0° |
| O23 | C22 | C21 | H18 | 0.9° | 0.1° |
| H2 | C16 | C15 | H6 | 13.9° | 144.4° |
| H2 | C16 | C15 | H7 | 135.8° | 21.2° |
| H3 | C16 | C15 | H6 | 107.4° | 23.3° |
| H3 | C16 | C15 | H7 | 14.5° | 99.9° |
| H4 | C14 | C15 | H6 | 95.6° | 35.3° |
| H4 | C14 | C15 | H7 | 26.3° | 87.9° |
| H4 | C14 | C13 | H8 | 25.8° | 36.2° |
| H4 | C14 | C13 | H9 | 95.8° | 86.0° |
| H5 | C14 | C15 | H6 | 24.9° | 159.1° |
| H5 | C14 | C15 | H7 | 146.8° | 35.9° |
| H5 | C14 | C13 | H8 | 146.3° | 160.1° |
| H5 | C14 | C13 | H9 | 24.6° | 37.8° |
| H15 | C20 | H16 | H17 | 120.0° | 120.0° |
