XSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C16 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.36Å | |
| O11 | C12 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | N17 | sing | 1.38Å | 1.39Å | |
| C16 | N20 | doub | 1.30Å | 1.32Å | |
| N17 | C18 | sing | 1.35Å | 1.35Å | |
| N17 | C22 | sing | 1.46Å | 1.46Å | |
| C18 | N19 | sing | 1.35Å | 1.35Å | |
| C18 | O21 | doub | 1.22Å | 1.21Å | |
| N19 | N20 | sing | 1.40Å | 1.41Å | |
| C1 | H23 | sing | 1.08Å | 1.08Å | |
| C2 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H25 | sing | 1.08Å | 1.08Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C7 | H27 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| N19 | H36 | sing | 0.97Å | 1.00Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 121.0° |
| C1 | C2 | C3 | 121.2° | 120.9° |
| C2 | C1 | H23 | 119.8° | 119.5° |
| C1 | C2 | H24 | 119.4° | 119.5° |
| C1 | C6 | C5 | 120.1° | 119.7° |
| C6 | C1 | H23 | 119.7° | 119.5° |
| C1 | C6 | H26 | 120.0° | 120.1° |
| C2 | C3 | C4 | 119.4° | 119.7° |
| C3 | C2 | H24 | 119.4° | 119.5° |
| C2 | C3 | H25 | 120.3° | 120.2° |
| C3 | C4 | C5 | 119.4° | 119.3° |
| C3 | C4 | C7 | 121.9° | 121.1° |
| C4 | C3 | H25 | 120.3° | 120.1° |
| C5 | C4 | C7 | 118.8° | 119.5° |
| C4 | C5 | C6 | 119.4° | 119.3° |
| C4 | C5 | C10 | 119.4° | 119.6° |
| C4 | C7 | C8 | 120.9° | 119.6° |
| C4 | C7 | H27 | 119.6° | 120.2° |
| C6 | C5 | C10 | 121.2° | 121.1° |
| C5 | C6 | H26 | 120.0° | 120.2° |
| C5 | C10 | C9 | 121.7° | 119.9° |
| C5 | C10 | O11 | 117.7° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.6° |
| C7 | C8 | C16 | 117.9° | 119.7° |
| C8 | C7 | H27 | 119.5° | 120.3° |
| C9 | C8 | C16 | 121.7° | 119.7° |
| C8 | C9 | C10 | 118.8° | 120.8° |
| C8 | C9 | H28 | 120.6° | 119.6° |
| C8 | C16 | N17 | 126.6° | 125.7° |
| C8 | C16 | N20 | 124.8° | 125.8° |
| C9 | C10 | O11 | 120.5° | 120.1° |
| C10 | C9 | H28 | 120.5° | 119.6° |
| C10 | O11 | C12 | 118.0° | 117.0° |
| O11 | C12 | C13 | 106.4° | 109.4° |
| O11 | C12 | H29 | 110.2° | 109.5° |
| O11 | C12 | H30 | 110.2° | 109.5° |
| C12 | C13 | C14 | 112.6° | 117.5° |
| C12 | C13 | C15 | 118.1° | 117.5° |
| C13 | C12 | H29 | 110.2° | 109.5° |
| C13 | C12 | H30 | 110.2° | 109.4° |
| C12 | C13 | H31 | 117.7° | 115.5° |
| C14 | C13 | C15 | 59.9° | 60.0° |
| C13 | C14 | C15 | 60.2° | 59.9° |
| C14 | C13 | H31 | 117.8° | 117.5° |
| C13 | C14 | H33 | 120.0° | 117.5° |
| C13 | C14 | H32 | 120.0° | 117.5° |
| C13 | C15 | C14 | 59.9° | 60.0° |
| C15 | C13 | H31 | 117.7° | 117.6° |
| C13 | C15 | H34 | 120.0° | 117.6° |
| C13 | C15 | H35 | 120.0° | 117.5° |
| C15 | C14 | H33 | 120.0° | 117.5° |
| C15 | C14 | H32 | 120.0° | 117.5° |
| C14 | C15 | H34 | 120.0° | 117.5° |
| C14 | C15 | H35 | 120.0° | 117.5° |
| N17 | C16 | N20 | 108.5° | 108.5° |
| C16 | N17 | C18 | 107.9° | 108.2° |
| C16 | N17 | C22 | 127.3° | 125.9° |
| C16 | N20 | N19 | 107.9° | 108.0° |
| C18 | N17 | C22 | 124.8° | 125.9° |
| N17 | C18 | N19 | 108.5° | 107.7° |
| N17 | C18 | O21 | 125.2° | 126.2° |
| N17 | C22 | H37 | 109.5° | 109.5° |
| N17 | C22 | H39 | 109.5° | 109.5° |
| N17 | C22 | H38 | 109.5° | 109.5° |
| N19 | C18 | O21 | 126.3° | 126.2° |
| C18 | N19 | N20 | 107.2° | 107.5° |
| C18 | N19 | H36 | 126.4° | 126.2° |
| N20 | N19 | H36 | 126.5° | 126.2° |
| H29 | C12 | H30 | 109.5° | 109.5° |
| H33 | C14 | H32 | 109.5° | 115.6° |
| H34 | C15 | H35 | 109.5° | 115.5° |
| H37 | C22 | H39 | 109.4° | 109.5° |
| H37 | C22 | H38 | 109.5° | 109.4° |
| H39 | C22 | H38 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H23 | 180.0° | 179.8° |
| C1 | C2 | C3 | H24 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.1° |
| C1 | C2 | C3 | H25 | 179.7° | 180.0° |
| C2 | C1 | C6 | H26 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.1° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H26 | 180.0° | 179.9° |
| C1 | C6 | C5 | C10 | 179.3° | 180.0° |
| C6 | C1 | C2 | H24 | 179.0° | 180.0° |
| C2 | C3 | C4 | H25 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | C7 | 179.7° | 180.0° |
| C3 | C2 | C1 | H23 | 179.0° | 179.7° |
| C3 | C4 | C5 | C7 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | C10 | 180.0° | 180.0° |
| C3 | C4 | C7 | C8 | 179.9° | 180.0° |
| C4 | C3 | C2 | H24 | 179.7° | 180.0° |
| C3 | C4 | C7 | H27 | 0.0° | 0.0° |
| C4 | C5 | C6 | C10 | 179.3° | 179.9° |
| C5 | C4 | C7 | C8 | 0.7° | 0.0° |
| C4 | C5 | C10 | C9 | 1.5° | 0.0° |
| C4 | C5 | C10 | O11 | 178.9° | 180.0° |
| C5 | C4 | C3 | H25 | 179.5° | 180.0° |
| C4 | C5 | C6 | H26 | 180.0° | 180.0° |
| C5 | C4 | C7 | H27 | 179.2° | 179.9° |
| C7 | C4 | C5 | C6 | 179.9° | 179.9° |
| C7 | C4 | C5 | C10 | 0.8° | 0.0° |
| C4 | C7 | C8 | H27 | 180.0° | 179.9° |
| C4 | C7 | C8 | C9 | 1.3° | 0.0° |
| C4 | C7 | C8 | C16 | 178.9° | 180.0° |
| C7 | C4 | C3 | H25 | 0.3° | 0.0° |
| C6 | C5 | C10 | C9 | 179.2° | 179.9° |
| C6 | C5 | C10 | O11 | 0.5° | 0.1° |
| C5 | C6 | C1 | H23 | 179.2° | 179.7° |
| C5 | C10 | C9 | C8 | 2.0° | 0.0° |
| C5 | C10 | C9 | O11 | 179.7° | 180.0° |
| C5 | C10 | O11 | C12 | 169.1° | 180.0° |
| C10 | C5 | C6 | H26 | 0.7° | 0.1° |
| C5 | C10 | C9 | H28 | 178.0° | 180.0° |
| C7 | C8 | C9 | C16 | 177.5° | 180.0° |
| C7 | C8 | C9 | C10 | 1.9° | 0.0° |
| C7 | C8 | C16 | N17 | 47.5° | 16.8° |
| C7 | C8 | C16 | N20 | 128.8° | 162.9° |
| C7 | C8 | C9 | H28 | 178.1° | 180.0° |
| C8 | C9 | C10 | H28 | 180.0° | 180.0° |
| C8 | C9 | C10 | O11 | 178.3° | 180.0° |
| C9 | C8 | C16 | N17 | 134.9° | 163.3° |
| C9 | C8 | C16 | N20 | 48.8° | 17.1° |
| C9 | C8 | C7 | H27 | 178.7° | 179.9° |
| C16 | C8 | C9 | C10 | 179.4° | 180.0° |
| C8 | C16 | N17 | N20 | 176.8° | 179.7° |
| C8 | C16 | N17 | C18 | 177.7° | 180.0° |
| C8 | C16 | N17 | C22 | 2.6° | 0.1° |
| C8 | C16 | N20 | N19 | 178.8° | 179.9° |
| C16 | C8 | C7 | H27 | 1.0° | 0.1° |
| C16 | C8 | C9 | H28 | 0.6° | 0.0° |
| C9 | C10 | O11 | C12 | 11.2° | 0.0° |
| C10 | O11 | C12 | C13 | 156.8° | 180.0° |
| O11 | C10 | C9 | H28 | 1.7° | 0.0° |
| C10 | O11 | C12 | H29 | 37.3° | 59.9° |
| C10 | O11 | C12 | H30 | 83.7° | 60.1° |
| O11 | C12 | C13 | H29 | 119.5° | 120.0° |
| O11 | C12 | C13 | H30 | 119.5° | 119.9° |
| O11 | C12 | C13 | C14 | 21.6° | 175.0° |
| O11 | C12 | C13 | C15 | 45.2° | 116.4° |
| O11 | C12 | H29 | H30 | 121.4° | 120.0° |
| O11 | C12 | C13 | H31 | 163.7° | 29.4° |
| C12 | C13 | C14 | C15 | 110.4° | 107.5° |
| C12 | C13 | C14 | H31 | 142.0° | 144.9° |
| C12 | C13 | C15 | H31 | 151.1° | 145.1° |
| C13 | C12 | H29 | H30 | 121.4° | 120.0° |
| C12 | C13 | C14 | H33 | 140.1° | 145.0° |
| C12 | C13 | C14 | H32 | 0.8° | 0.1° |
| C12 | C13 | C15 | H34 | 8.3° | 0.1° |
| C12 | C13 | C15 | H35 | 149.3° | 145.0° |
| C14 | C13 | C15 | H31 | 107.7° | 107.5° |
| C13 | C14 | C15 | H33 | 109.5° | 107.5° |
| C13 | C14 | C15 | H32 | 109.5° | 107.5° |
| C14 | C13 | C12 | H29 | 141.1° | 55.0° |
| C14 | C13 | C12 | H30 | 97.9° | 65.1° |
| C13 | C14 | H33 | H32 | 144.6° | 145.8° |
| C14 | C13 | C15 | H34 | 109.4° | 107.5° |
| C14 | C13 | C15 | H35 | 109.5° | 107.5° |
| C15 | C13 | C12 | H29 | 74.3° | 123.6° |
| C15 | C13 | C12 | H30 | 164.7° | 3.6° |
| C13 | C15 | H34 | H35 | 144.7° | 145.7° |
| C15 | C14 | H33 | H32 | 144.7° | 145.7° |
| C14 | C15 | H34 | H35 | 144.8° | 145.6° |
| C16 | N17 | C18 | C22 | 179.7° | 179.9° |
| C16 | N17 | C18 | N19 | 0.5° | 0.0° |
| C16 | N17 | C18 | O21 | 179.3° | 179.9° |
| N17 | C16 | N20 | N19 | 1.9° | 0.4° |
| C16 | N17 | C22 | H37 | 180.0° | 84.5° |
| C16 | N17 | C22 | H39 | 60.0° | 155.5° |
| C16 | N17 | C22 | H38 | 60.0° | 35.5° |
| N20 | C16 | N17 | C18 | 0.9° | 0.3° |
| N20 | C16 | N17 | C22 | 179.4° | 179.8° |
| C16 | N20 | N19 | C18 | 2.3° | 0.4° |
| C16 | N20 | N19 | H36 | 177.7° | 179.8° |
| N17 | C18 | N19 | O21 | 178.8° | 180.0° |
| N17 | C18 | N19 | N20 | 1.7° | 0.2° |
| N17 | C18 | N19 | H36 | 178.3° | 180.0° |
| C18 | N17 | C22 | H37 | 0.3° | 95.6° |
| C18 | N17 | C22 | H39 | 119.7° | 24.5° |
| C18 | N17 | C22 | H38 | 120.3° | 144.4° |
| C22 | N17 | C18 | N19 | 179.2° | 180.0° |
| C22 | N17 | C18 | O21 | 0.4° | 0.0° |
| N17 | C22 | H37 | H39 | 120.0° | 120.1° |
| N17 | C22 | H37 | H38 | 120.0° | 120.0° |
| N17 | C22 | H39 | H38 | 120.0° | 120.0° |
| C18 | N19 | N20 | H36 | 180.0° | 179.8° |
| O21 | C18 | N19 | N20 | 179.5° | 179.8° |
| O21 | C18 | N19 | H36 | 0.5° | 0.0° |
| H23 | C1 | C2 | H24 | 1.0° | 0.2° |
| H23 | C1 | C6 | H26 | 0.8° | 0.2° |
| H24 | C2 | C3 | H25 | 0.3° | 0.0° |
| H29 | C12 | C13 | H31 | 76.8° | 90.6° |
| H30 | C12 | C13 | H31 | 44.1° | 149.4° |
| H31 | C13 | C14 | H33 | 1.9° | 0.1° |
| H31 | C13 | C14 | H32 | 142.8° | 145.0° |
| H31 | C13 | C15 | H34 | 142.8° | 145.0° |
| H31 | C13 | C15 | H35 | 1.8° | 0.0° |
| H33 | C14 | C15 | H34 | 141.1° | 145.0° |
| H33 | C14 | C15 | H35 | 0.1° | 0.0° |
| H32 | C14 | C15 | H34 | 0.1° | 0.1° |
| H32 | C14 | C15 | H35 | 141.1° | 145.0° |
| H37 | C22 | H39 | H38 | 120.0° | 120.0° |
