WML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | C6 | sing | 1.51Å | 1.53Å | |
| C3 | N7 | sing | 1.40Å | 1.42Å | |
| C3 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.50Å | |
| N7 | C10 | sing | 1.34Å | 1.41Å | |
| C5 | C11 | sing | 1.53Å | 1.54Å | |
| C6 | O12 | doub | 1.21Å | 1.25Å | |
| C6 | O13 | sing | 1.34Å | 1.27Å | |
| C8 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | O16 | doub | 1.21Å | 1.22Å | |
| C11 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.08Å | 1.08Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| N7 | H25 | sing | 0.97Å | 1.00Å | |
| C8 | H26 | sing | 1.08Å | 1.08Å | |
| O13 | H2 | sing | 0.97Å | 0.95Å | |
| C14 | H30 | sing | 1.08Å | 1.08Å | |
| BR15 | C9 | sing | 1.89Å | 1.88Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 118.9° | 120.1° |
| C2 | C1 | C4 | 122.0° | 119.9° |
| C1 | C2 | C5 | 110.9° | 109.7° |
| C1 | C2 | C6 | 108.1° | 109.4° |
| C1 | C2 | H22 | 107.1° | 109.4° |
| C3 | C1 | C4 | 119.1° | 120.0° |
| C1 | C3 | N7 | 119.8° | 120.2° |
| C1 | C3 | C8 | 121.5° | 119.8° |
| C1 | C4 | C9 | 120.2° | 120.0° |
| C1 | C4 | H23 | 119.9° | 120.0° |
| C5 | C2 | C6 | 116.8° | 109.2° |
| C2 | C5 | C10 | 109.9° | 109.8° |
| C2 | C5 | C11 | 117.2° | 109.4° |
| C5 | C2 | H22 | 106.8° | 109.6° |
| C2 | C5 | H24 | 105.9° | 109.4° |
| C2 | C6 | O12 | 120.1° | 120.0° |
| C2 | C6 | O13 | 121.9° | 120.0° |
| C6 | C2 | H22 | 106.7° | 109.4° |
| N7 | C3 | C8 | 118.7° | 120.0° |
| C3 | N7 | C10 | 119.7° | 120.7° |
| C3 | N7 | H25 | 120.2° | 119.7° |
| C3 | C8 | C14 | 119.5° | 119.9° |
| C3 | C8 | H26 | 120.2° | 120.1° |
| C4 | C9 | C14 | 119.4° | 120.2° |
| C9 | C4 | H23 | 119.9° | 120.0° |
| C4 | C9 | BR15 | 117.8° | 119.9° |
| C5 | C10 | N7 | 119.6° | 120.6° |
| C10 | C5 | C11 | 111.2° | 109.4° |
| C5 | C10 | O16 | 122.5° | 119.7° |
| C10 | C5 | H24 | 106.2° | 109.4° |
| N7 | C10 | O16 | 117.8° | 119.7° |
| C10 | N7 | H25 | 120.1° | 119.7° |
| C5 | C11 | C17 | 115.2° | 109.5° |
| C5 | C11 | H28 | 108.0° | 109.5° |
| C5 | C11 | H27 | 108.0° | 109.5° |
| C11 | C5 | H24 | 105.7° | 109.4° |
| O12 | C6 | O13 | 117.4° | 120.0° |
| C6 | O13 | H2 | 109.5° | 117.0° |
| C8 | C14 | C9 | 120.1° | 120.1° |
| C14 | C8 | H26 | 120.3° | 120.0° |
| C8 | C14 | H30 | 119.9° | 120.0° |
| C9 | C14 | H30 | 119.9° | 119.9° |
| C14 | C9 | BR15 | 122.8° | 119.9° |
| C11 | C17 | C18 | 110.7° | 109.4° |
| C17 | C11 | H28 | 108.0° | 109.5° |
| C17 | C11 | H27 | 108.0° | 109.5° |
| C11 | C17 | H31 | 109.2° | 109.5° |
| C11 | C17 | H32 | 109.2° | 109.5° |
| C17 | C18 | C19 | 113.4° | 109.5° |
| C18 | C17 | H31 | 109.2° | 109.5° |
| C18 | C17 | H32 | 109.2° | 109.5° |
| C17 | C18 | H34 | 108.5° | 109.5° |
| C17 | C18 | H33 | 108.5° | 109.5° |
| C18 | C19 | C20 | 115.3° | 109.5° |
| C19 | C18 | H34 | 108.5° | 109.5° |
| C19 | C18 | H33 | 108.5° | 109.4° |
| C18 | C19 | H35 | 108.0° | 109.5° |
| C18 | C19 | H36 | 108.0° | 109.4° |
| C19 | C20 | C21 | 117.0° | 109.4° |
| C20 | C19 | H35 | 108.0° | 109.5° |
| C20 | C19 | H36 | 108.0° | 109.5° |
| C19 | C20 | H38 | 107.6° | 109.5° |
| C19 | C20 | H37 | 107.6° | 109.5° |
| C21 | C20 | H38 | 107.5° | 109.5° |
| C21 | C20 | H37 | 107.6° | 109.5° |
| C20 | C21 | H41 | 109.5° | 109.5° |
| C20 | C21 | H39 | 109.5° | 109.5° |
| C20 | C21 | H40 | 109.5° | 109.5° |
| H28 | C11 | H27 | 109.5° | 109.5° |
| H31 | C17 | H32 | 109.4° | 109.5° |
| H34 | C18 | H33 | 109.4° | 109.5° |
| H35 | C19 | H36 | 109.5° | 109.5° |
| H38 | C20 | H37 | 109.4° | 109.5° |
| H41 | C21 | H39 | 109.4° | 109.5° |
| H41 | C21 | H40 | 109.5° | 109.5° |
| H39 | C21 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 178.4° | 179.8° |
| C1 | C2 | C5 | C6 | 124.4° | 119.9° |
| C1 | C2 | C5 | H22 | 116.3° | 120.2° |
| C1 | C2 | C6 | H22 | 114.9° | 119.9° |
| C2 | C1 | C3 | N7 | 3.2° | 1.0° |
| C2 | C1 | C3 | C8 | 178.4° | 179.2° |
| C2 | C1 | C4 | C9 | 178.8° | 179.2° |
| C1 | C2 | C5 | C10 | 51.0° | 48.2° |
| C1 | C2 | C5 | C11 | 77.1° | 71.9° |
| C1 | C2 | C6 | O12 | 76.1° | 120.0° |
| C1 | C2 | C6 | O13 | 95.0° | 60.0° |
| C2 | C1 | C4 | H23 | 1.2° | 0.5° |
| C1 | C2 | C5 | H24 | 165.3° | 168.3° |
| C3 | C1 | C2 | C5 | 39.1° | 32.8° |
| C3 | C1 | C2 | C6 | 90.1° | 87.0° |
| C1 | C3 | N7 | C8 | 178.4° | 179.9° |
| C3 | C1 | C4 | C9 | 0.5° | 1.0° |
| C1 | C3 | N7 | C10 | 19.7° | 14.2° |
| C1 | C3 | C8 | C14 | 0.6° | 0.6° |
| C3 | C1 | C2 | H22 | 155.3° | 153.1° |
| C3 | C1 | C4 | H23 | 179.5° | 179.3° |
| C1 | C3 | N7 | H25 | 160.2° | 165.8° |
| C1 | C3 | C8 | H26 | 179.4° | 179.5° |
| C4 | C1 | C2 | C5 | 142.6° | 147.0° |
| C4 | C1 | C2 | C6 | 88.2° | 93.2° |
| C4 | C1 | C3 | N7 | 178.5° | 178.8° |
| C4 | C1 | C3 | C8 | 0.1° | 1.0° |
| C1 | C4 | C9 | H23 | 180.0° | 179.7° |
| C1 | C4 | C9 | C14 | 1.5° | 0.5° |
| C4 | C1 | C2 | H22 | 26.4° | 26.7° |
| C1 | C4 | C9 | BR15 | 178.4° | 179.9° |
| C5 | C2 | C6 | H22 | 119.3° | 120.0° |
| C2 | C5 | C10 | C11 | 131.4° | 120.1° |
| C2 | C5 | C10 | H24 | 114.1° | 120.0° |
| C2 | C5 | C10 | N7 | 31.7° | 38.2° |
| C2 | C5 | C11 | H24 | 117.7° | 119.8° |
| C5 | C2 | C6 | O12 | 158.1° | 0.1° |
| C5 | C2 | C6 | O13 | 30.8° | 179.9° |
| C2 | C5 | C10 | O16 | 145.8° | 142.2° |
| C2 | C5 | C11 | C17 | 61.4° | 175.0° |
| C2 | C5 | C11 | H28 | 59.4° | 55.0° |
| C2 | C5 | C11 | H27 | 177.8° | 65.0° |
| C6 | C2 | C5 | C10 | 73.4° | 71.7° |
| C6 | C2 | C5 | C11 | 158.4° | 168.2° |
| C2 | C6 | O12 | O13 | 171.5° | 180.0° |
| C6 | C2 | C5 | H24 | 40.8° | 48.3° |
| C2 | C6 | O13 | H2 | 171.3° | 180.0° |
| C3 | N7 | C10 | C5 | 3.8° | 6.1° |
| C3 | N7 | C10 | H25 | 180.0° | 179.9° |
| N7 | C3 | C8 | C14 | 179.0° | 179.3° |
| C3 | N7 | C10 | O16 | 178.6° | 174.2° |
| N7 | C3 | C8 | H26 | 1.0° | 0.7° |
| C8 | C3 | N7 | C10 | 158.7° | 165.7° |
| C3 | C8 | C14 | H26 | 180.0° | 180.0° |
| C3 | C8 | C14 | C9 | 1.6° | 0.1° |
| C8 | C3 | N7 | H25 | 21.4° | 14.4° |
| C3 | C8 | C14 | H30 | 178.4° | 179.9° |
| C4 | C9 | C14 | C8 | 2.0° | 0.0° |
| C4 | C9 | C14 | BR15 | 179.9° | 179.4° |
| C4 | C9 | C14 | H30 | 178.0° | 179.9° |
| C5 | C10 | N7 | O16 | 177.6° | 179.7° |
| C10 | C5 | C11 | H24 | 114.8° | 119.9° |
| C10 | C5 | C11 | C17 | 66.2° | 64.7° |
| C10 | C5 | C11 | H28 | 173.0° | 175.3° |
| C10 | C5 | C11 | H27 | 54.7° | 55.3° |
| C10 | C5 | C2 | H22 | 167.4° | 168.4° |
| C5 | C10 | N7 | H25 | 176.1° | 173.9° |
| N7 | C10 | C5 | C11 | 99.7° | 82.0° |
| N7 | C10 | C5 | H24 | 145.7° | 158.2° |
| C11 | C5 | C10 | O16 | 82.8° | 97.7° |
| C5 | C11 | C17 | H28 | 120.8° | 120.0° |
| C5 | C11 | C17 | H27 | 120.8° | 120.0° |
| C5 | C11 | C17 | C18 | 171.6° | 180.0° |
| C5 | C11 | H28 | H27 | 117.4° | 120.0° |
| C5 | C11 | C17 | H31 | 68.2° | 60.0° |
| C5 | C11 | C17 | H32 | 51.4° | 60.0° |
| C11 | C5 | C2 | H22 | 39.2° | 48.3° |
| O12 | C6 | C2 | H22 | 38.8° | 120.1° |
| O12 | C6 | O13 | H2 | 0.0° | 0.0° |
| O13 | C6 | C2 | H22 | 150.1° | 59.9° |
| C8 | C14 | C9 | H30 | 180.0° | 180.0° |
| C8 | C14 | C9 | BR15 | 177.9° | 179.5° |
| C14 | C9 | C4 | H23 | 178.6° | 179.8° |
| C9 | C14 | C8 | H26 | 178.4° | 180.0° |
| O16 | C10 | C5 | H24 | 31.7° | 22.2° |
| O16 | C10 | N7 | H25 | 1.4° | 5.8° |
| C11 | C17 | C18 | H31 | 120.2° | 120.0° |
| C11 | C17 | C18 | H32 | 120.2° | 120.0° |
| C11 | C17 | C18 | C19 | 179.9° | 180.0° |
| C17 | C11 | H28 | H27 | 117.4° | 120.0° |
| C11 | C17 | H31 | H32 | 119.5° | 120.0° |
| C11 | C17 | C18 | H34 | 59.5° | 60.0° |
| C11 | C17 | C18 | H33 | 59.3° | 60.0° |
| C17 | C11 | C5 | H24 | 179.0° | 55.2° |
| C17 | C18 | C19 | H34 | 120.6° | 120.0° |
| C17 | C18 | C19 | H33 | 120.6° | 120.0° |
| C17 | C18 | C19 | C20 | 59.9° | 180.0° |
| C18 | C17 | C11 | H28 | 50.8° | 60.0° |
| C18 | C17 | C11 | H27 | 67.6° | 60.0° |
| C18 | C17 | H31 | H32 | 119.4° | 120.0° |
| C17 | C18 | H34 | H33 | 118.2° | 120.0° |
| C17 | C18 | C19 | H35 | 179.2° | 60.0° |
| C17 | C18 | C19 | H36 | 60.9° | 60.0° |
| C18 | C19 | C20 | H35 | 120.8° | 120.0° |
| C18 | C19 | C20 | H36 | 120.8° | 120.0° |
| C18 | C19 | C20 | C21 | 170.3° | 180.0° |
| C19 | C18 | C17 | H31 | 59.7° | 60.0° |
| C19 | C18 | C17 | H32 | 59.9° | 60.0° |
| C19 | C18 | H34 | H33 | 118.2° | 120.0° |
| C18 | C19 | H35 | H36 | 117.4° | 120.0° |
| C18 | C19 | C20 | H38 | 68.6° | 60.0° |
| C18 | C19 | C20 | H37 | 49.2° | 60.0° |
| C19 | C20 | C21 | H38 | 121.1° | 120.0° |
| C19 | C20 | C21 | H37 | 121.1° | 120.0° |
| C20 | C19 | C18 | H34 | 60.7° | 60.0° |
| C20 | C19 | C18 | H33 | 179.5° | 60.0° |
| C20 | C19 | H35 | H36 | 117.4° | 120.0° |
| C19 | C20 | H38 | H37 | 116.6° | 120.0° |
| C19 | C20 | C21 | H41 | 180.0° | 60.0° |
| C19 | C20 | C21 | H39 | 60.0° | 60.0° |
| C19 | C20 | C21 | H40 | 60.0° | 180.0° |
| C21 | C20 | C19 | H35 | 49.5° | 60.0° |
| C21 | C20 | C19 | H36 | 68.9° | 60.0° |
| C21 | C20 | H38 | H37 | 116.5° | 120.0° |
| C20 | C21 | H41 | H39 | 120.0° | 120.0° |
| C20 | C21 | H41 | H40 | 120.0° | 120.0° |
| C20 | C21 | H39 | H40 | 120.0° | 120.0° |
| H28 | C11 | C17 | H31 | 171.0° | 60.0° |
| H28 | C11 | C17 | H32 | 69.4° | NaN° |
| H28 | C11 | C5 | H24 | 58.2° | 64.8° |
| H27 | C11 | C17 | H31 | 52.6° | 180.0° |
| H27 | C11 | C17 | H32 | 172.2° | 60.0° |
| H27 | C11 | C5 | H24 | 60.1° | 175.2° |
| H31 | C17 | C18 | H34 | 179.7° | 180.0° |
| H31 | C17 | C18 | H33 | 60.9° | 60.0° |
| H32 | C17 | C18 | H34 | 60.7° | 60.0° |
| H32 | C17 | C18 | H33 | 179.5° | 180.0° |
| H34 | C18 | C19 | H35 | 60.2° | 180.0° |
| H34 | C18 | C19 | H36 | 178.5° | 60.0° |
| H33 | C18 | C19 | H35 | 58.6° | 60.0° |
| H33 | C18 | C19 | H36 | 59.7° | 180.0° |
| H35 | C19 | C20 | H38 | 170.5° | 180.0° |
| H35 | C19 | C20 | H37 | 71.6° | 60.0° |
| H36 | C19 | C20 | H38 | 52.2° | 60.0° |
| H36 | C19 | C20 | H37 | 170.0° | 180.0° |
| H38 | C20 | C21 | H41 | 58.9° | 180.0° |
| H38 | C20 | C21 | H39 | 178.9° | 60.0° |
| H38 | C20 | C21 | H40 | 61.1° | 60.0° |
| H37 | C20 | C21 | H41 | 58.9° | 60.0° |
| H37 | C20 | C21 | H39 | 61.1° | 180.0° |
| H37 | C20 | C21 | H40 | 178.9° | 60.0° |
| H41 | C21 | H39 | H40 | 120.0° | 120.0° |
| H22 | C2 | C5 | H24 | 78.4° | 71.6° |
| H23 | C4 | C9 | BR15 | 1.5° | 0.4° |
| H26 | C8 | C14 | H30 | 1.6° | 0.0° |
| H30 | C14 | C9 | BR15 | 2.1° | 0.5° |
