A1B2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.34Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | BR | sing | 1.89Å | 1.89Å | |
| O2 | C10 | sing | 1.36Å | 1.38Å | |
| C13 | O2 | sing | 1.44Å | 1.43Å | |
| O3 | C13 | sing | 1.44Å | 1.43Å | |
| C9 | O3 | sing | 1.37Å | 1.38Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 115.7° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 119.9° |
| C | C1 | C2 | 111.6° | 109.5° |
| C | C1 | C14 | 111.1° | 109.4° |
| C | C1 | H | 108.5° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.5° |
| C2 | C1 | C14 | 108.7° | 109.2° |
| C1 | C2 | H4 | 109.4° | 109.4° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C1 | H | 108.4° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.3° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.4° | 109.5° |
| C3 | C2 | H3 | 109.4° | 109.5° |
| C3 | C4 | N1 | 110.6° | 108.8° |
| C3 | C4 | H8 | 109.2° | 109.6° |
| C3 | C4 | H7 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | N1 | C5 | 125.2° | 120.6° |
| C4 | N1 | C14 | 115.2° | 118.8° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C5 | O1 | 121.6° | 120.0° |
| N1 | C5 | C6 | 116.4° | 120.0° |
| C5 | N1 | C14 | 119.5° | 120.6° |
| O1 | C5 | C6 | 122.0° | 120.0° |
| C5 | C6 | C7 | 112.9° | 109.5° |
| C5 | C6 | H10 | 108.6° | 109.4° |
| C5 | C6 | H9 | 108.6° | 109.5° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C6 | C7 | C12 | 122.1° | 119.9° |
| C7 | C6 | H10 | 108.6° | 109.4° |
| C7 | C6 | H9 | 108.6° | 109.5° |
| C7 | C8 | C9 | 119.3° | 120.0° |
| C8 | C7 | C12 | 117.6° | 120.1° |
| C7 | C8 | H11 | 120.4° | 120.0° |
| C8 | C9 | C10 | 121.2° | 119.8° |
| C8 | C9 | O3 | 128.9° | 131.5° |
| C9 | C8 | H11 | 120.3° | 120.0° |
| C9 | C10 | C11 | 121.4° | 119.8° |
| C9 | C10 | O2 | 110.1° | 108.6° |
| C10 | C9 | O3 | 109.9° | 108.6° |
| C10 | C11 | C12 | 117.6° | 120.0° |
| C11 | C10 | O2 | 128.5° | 131.6° |
| C10 | C11 | H12 | 121.2° | 120.0° |
| C11 | C12 | C7 | 122.8° | 120.1° |
| C11 | C12 | BR | 116.7° | 119.9° |
| C12 | C11 | H12 | 121.2° | 120.0° |
| C7 | C12 | BR | 120.4° | 120.0° |
| C10 | O2 | C13 | 105.0° | 105.5° |
| O2 | C13 | O3 | 107.8° | 103.9° |
| O2 | C13 | H13 | 109.9° | 110.6° |
| O2 | C13 | H14 | 109.9° | 110.6° |
| C13 | O3 | C9 | 105.3° | 105.6° |
| O3 | C13 | H13 | 109.9° | 110.2° |
| O3 | C13 | H14 | 109.9° | 110.9° |
| N1 | C14 | C1 | 110.4° | 108.5° |
| N1 | C14 | H16 | 109.2° | 109.6° |
| N1 | C14 | H15 | 109.2° | 109.6° |
| C1 | C14 | H16 | 109.3° | 109.7° |
| C1 | C14 | H15 | 109.3° | 109.8° |
| C14 | C1 | H | 108.4° | 109.6° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 110.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H16 | C14 | H15 | 109.5° | 109.6° |
| H2 | N | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 175.2° | 180.0° |
| N | C | C1 | C2 | 115.3° | 180.0° |
| N | C | C1 | C14 | 123.3° | 60.3° |
| N | C | C1 | H | 4.2° | 59.9° |
| C | N | H2 | H1 | 180.0° | 179.9° |
| O | C | C1 | C2 | 69.3° | 0.0° |
| O | C | C1 | C14 | 52.2° | 119.7° |
| O | C | C1 | H | 171.3° | 120.1° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H1 | 180.0° | 0.1° |
| C | C1 | C2 | C14 | 122.8° | 119.8° |
| C | C1 | C2 | H | 119.5° | 120.1° |
| C | C1 | C2 | C3 | 177.7° | 178.7° |
| C | C1 | C14 | N1 | 179.8° | 174.7° |
| C | C1 | C14 | H | 119.2° | 120.1° |
| C | C1 | C2 | H4 | 57.6° | 61.3° |
| C | C1 | C2 | H3 | 62.3° | 58.6° |
| C | C1 | C14 | H16 | 59.7° | 65.5° |
| C | C1 | C14 | H15 | 60.1° | 54.9° |
| C1 | C | N | H2 | 175.4° | 0.0° |
| C1 | C | N | H1 | 4.6° | 180.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 58.5° | 61.4° |
| C2 | C1 | C14 | N1 | 57.0° | 54.8° |
| C2 | C1 | C14 | H | 117.7° | 120.0° |
| C1 | C2 | C3 | H6 | 61.7° | 178.7° |
| C1 | C2 | C3 | H5 | 178.6° | 58.7° |
| C1 | C2 | H4 | H3 | 119.8° | 119.9° |
| C2 | C1 | C14 | H16 | 177.2° | 174.6° |
| C2 | C1 | C14 | H15 | 63.1° | 65.0° |
| C2 | C3 | C4 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | N1 | 54.0° | 54.6° |
| C3 | C2 | C1 | C14 | 59.5° | 61.5° |
| C2 | C3 | C4 | H8 | 174.1° | 65.2° |
| C2 | C3 | C4 | H7 | 66.2° | 174.5° |
| C2 | C3 | H6 | H5 | 119.6° | 120.1° |
| C3 | C2 | H4 | H3 | 119.9° | 120.0° |
| C3 | C2 | C1 | H | 58.2° | 58.6° |
| C3 | C4 | N1 | H8 | 120.2° | 119.8° |
| C3 | C4 | N1 | H7 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 124.7° | 126.4° |
| C3 | C4 | N1 | C14 | 53.9° | 53.9° |
| C3 | C4 | H8 | H7 | 119.5° | 120.4° |
| C4 | C3 | H6 | H5 | 119.6° | 120.1° |
| C4 | C3 | C2 | H4 | 178.5° | 58.6° |
| C4 | C3 | C2 | H3 | 61.6° | 178.6° |
| C4 | N1 | C5 | C14 | 178.5° | 179.7° |
| C4 | N1 | C5 | O1 | 179.1° | 180.0° |
| C4 | N1 | C5 | C6 | 1.7° | 0.0° |
| C4 | N1 | C14 | C1 | 55.7° | 53.9° |
| N1 | C4 | H8 | H7 | 119.5° | 120.3° |
| N1 | C4 | C3 | H6 | 66.2° | 174.5° |
| N1 | C4 | C3 | H5 | 174.1° | 65.4° |
| C4 | N1 | C14 | H16 | 175.9° | 173.7° |
| C4 | N1 | C14 | H15 | 64.4° | 66.1° |
| N1 | C5 | O1 | C6 | 179.1° | 180.0° |
| N1 | C5 | C6 | C7 | 175.2° | 180.0° |
| C5 | N1 | C14 | C1 | 122.9° | 126.4° |
| C5 | N1 | C4 | H8 | 4.5° | 113.8° |
| C5 | N1 | C4 | H7 | 115.2° | 6.5° |
| N1 | C5 | C6 | H10 | 64.3° | 60.0° |
| N1 | C5 | C6 | H9 | 54.7° | 60.0° |
| C5 | N1 | C14 | H16 | 2.7° | 6.6° |
| C5 | N1 | C14 | H15 | 117.0° | 113.6° |
| O1 | C5 | C6 | C7 | 5.6° | 0.1° |
| O1 | C5 | N1 | C14 | 2.4° | 0.3° |
| O1 | C5 | C6 | H10 | 114.9° | 120.0° |
| O1 | C5 | C6 | H9 | 126.1° | 120.0° |
| C5 | C6 | C7 | H10 | 120.5° | 119.9° |
| C5 | C6 | C7 | H9 | 120.5° | 120.1° |
| C5 | C6 | C7 | C8 | 91.6° | 100.0° |
| C5 | C6 | C7 | C12 | 90.3° | 80.3° |
| C6 | C5 | N1 | C14 | 176.8° | 179.7° |
| C5 | C6 | H10 | H9 | 118.4° | 120.0° |
| C6 | C7 | C8 | C12 | 178.2° | 179.7° |
| C6 | C7 | C8 | C9 | 178.0° | 180.0° |
| C6 | C7 | C12 | C11 | 177.2° | 180.0° |
| C6 | C7 | C12 | BR | 6.2° | 0.0° |
| C7 | C6 | H10 | H9 | 118.4° | 120.0° |
| C6 | C7 | C8 | H11 | 2.0° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C12 | C11 | 0.9° | 0.3° |
| C8 | C7 | C12 | BR | 175.7° | 179.7° |
| C7 | C8 | C9 | O3 | 179.5° | 180.0° |
| C8 | C7 | C6 | H10 | 147.9° | 19.9° |
| C8 | C7 | C6 | H9 | 28.9° | 139.9° |
| C8 | C9 | C10 | O3 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | C12 | 0.1° | 0.3° |
| C8 | C9 | C10 | O2 | 177.5° | 179.9° |
| C8 | C9 | O3 | C13 | 173.6° | 163.0° |
| C9 | C10 | C11 | O2 | 176.8° | 179.7° |
| C9 | C10 | C11 | C12 | 0.6° | 0.3° |
| C9 | C10 | O2 | C13 | 10.2° | 17.1° |
| C10 | C9 | O3 | C13 | 6.5° | 17.0° |
| C10 | C9 | C8 | H11 | 179.7° | 179.9° |
| C9 | C10 | C11 | H12 | 179.4° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 1.1° | 0.0° |
| C10 | C11 | C12 | BR | 175.6° | 180.0° |
| C11 | C10 | O2 | C13 | 172.7° | 162.6° |
| C11 | C10 | C9 | O3 | 179.8° | 179.7° |
| C11 | C12 | C7 | BR | 176.6° | 180.0° |
| C12 | C11 | C10 | O2 | 176.2° | 180.0° |
| C12 | C7 | C6 | H10 | 30.2° | 159.7° |
| C12 | C7 | C6 | H9 | 149.2° | 39.7° |
| C12 | C7 | C8 | H11 | 179.9° | 179.8° |
| C7 | C12 | C11 | H12 | 178.9° | 179.7° |
| BR | C12 | C11 | H12 | 4.4° | 0.3° |
| C10 | O2 | C13 | O3 | 14.1° | 26.8° |
| O2 | C10 | C9 | O3 | 2.4° | 0.1° |
| C10 | O2 | C13 | H13 | 133.9° | 91.4° |
| C10 | O2 | C13 | H14 | 105.6° | 145.8° |
| O2 | C10 | C11 | H12 | 3.8° | 0.3° |
| O2 | C13 | O3 | H13 | 119.8° | 118.5° |
| O2 | C13 | O3 | H14 | 119.7° | 118.8° |
| O2 | C13 | O3 | C9 | 12.8° | 26.8° |
| O2 | C13 | H13 | H14 | 120.7° | 122.8° |
| O3 | C13 | H13 | H14 | 120.8° | 123.0° |
| O3 | C9 | C8 | H11 | 0.5° | 0.1° |
| C9 | O3 | C13 | H13 | 132.5° | 91.7° |
| C9 | O3 | C13 | H14 | 107.0° | 145.6° |
| N1 | C14 | C1 | H16 | 120.1° | 119.7° |
| N1 | C14 | C1 | H15 | 120.1° | 119.8° |
| C14 | N1 | C4 | H8 | 174.1° | 65.9° |
| C14 | N1 | C4 | H7 | 66.3° | 173.8° |
| N1 | C14 | H16 | H15 | 119.6° | 120.3° |
| N1 | C14 | C1 | H | 60.6° | 65.2° |
| C14 | C1 | C2 | H4 | 179.5° | 58.5° |
| C14 | C1 | C2 | H3 | 60.6° | 178.5° |
| C1 | C14 | H16 | H15 | 119.6° | 120.6° |
| H8 | C4 | C3 | H6 | 54.0° | 54.8° |
| H8 | C4 | C3 | H5 | 65.7° | 174.8° |
| H7 | C4 | C3 | H6 | 173.7° | 65.5° |
| H7 | C4 | C3 | H5 | 53.9° | 54.5° |
| H6 | C3 | C2 | H4 | 58.4° | 61.3° |
| H6 | C3 | C2 | H3 | 178.3° | 58.7° |
| H5 | C3 | C2 | H4 | 61.4° | 178.7° |
| H5 | C3 | C2 | H3 | 58.6° | 61.4° |
| H4 | C2 | C1 | H | 61.9° | 178.6° |
| H3 | C2 | C1 | H | 178.2° | 61.5° |
| H16 | C14 | C1 | H | 59.5° | 54.6° |
| H15 | C14 | C1 | H | 179.2° | 175.0° |
