X2M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C5 | sing | 1.47Å | 1.40Å | |
| C3 | O4 | doub | 1.22Å | 1.23Å | |
| C3 | N1 | sing | 1.34Å | 1.34Å | |
| C5 | C7 | sing | 1.48Å | 1.40Å | |
| C5 | C19 | doub | 1.38Å | 1.42Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.33Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C21 | sing | 1.41Å | 1.40Å | |
| C21 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | N22 | sing | 1.38Å | 1.33Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.34Å | Aromatic |
| C26 | CAB | sing | 1.51Å | 1.54Å | |
| C25 | C24 | doub | 1.36Å | 1.34Å | Aromatic |
| C24 | N22 | sing | 1.36Å | 1.34Å | Aromatic |
| C24 | CAA | sing | 1.51Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C3 | O4 | 126.3° | 126.0° |
| C5 | C3 | N1 | 111.1° | 108.0° |
| C3 | C5 | C7 | 104.5° | 105.1° |
| C3 | C5 | C19 | 130.3° | 127.5° |
| O4 | C3 | N1 | 122.5° | 126.0° |
| C3 | N1 | C6 | 108.1° | 111.4° |
| C3 | N1 | H1 | 126.0° | 124.3° |
| C7 | C5 | C19 | 125.2° | 127.4° |
| C5 | C7 | C6 | 107.1° | 106.3° |
| C5 | C7 | C8 | 133.5° | 133.3° |
| C5 | C19 | C21 | 126.6° | 120.0° |
| C5 | C19 | H19 | 116.7° | 120.0° |
| C7 | C6 | C11 | 119.9° | 119.1° |
| C7 | C6 | N1 | 109.1° | 109.1° |
| C6 | C7 | C8 | 119.4° | 120.3° |
| C11 | C6 | N1 | 131.0° | 131.8° |
| C6 | C11 | C10 | 120.7° | 120.1° |
| C6 | C11 | H11 | 119.7° | 119.9° |
| C6 | N1 | H1 | 125.9° | 124.3° |
| C7 | C8 | C9 | 119.3° | 119.8° |
| C7 | C8 | H8 | 120.3° | 120.1° |
| C8 | C9 | C10 | 122.2° | 120.1° |
| C9 | C8 | H8 | 120.3° | 120.1° |
| C8 | C9 | H9 | 118.9° | 120.0° |
| C9 | C10 | C11 | 118.5° | 120.6° |
| C10 | C9 | H9 | 118.9° | 119.9° |
| C9 | C10 | H10 | 120.8° | 119.7° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C11 | C10 | H10 | 120.7° | 119.6° |
| C19 | C21 | C26 | 123.2° | 126.4° |
| C19 | C21 | N22 | 132.0° | 126.2° |
| C21 | C19 | H19 | 116.7° | 119.9° |
| C26 | C21 | N22 | 104.8° | 107.4° |
| C21 | C26 | C25 | 110.4° | 107.1° |
| C21 | C26 | CAB | 126.0° | 126.4° |
| C21 | N22 | C24 | 108.4° | 108.6° |
| C21 | N22 | H22 | 125.8° | 125.7° |
| C25 | C26 | CAB | 123.6° | 126.5° |
| C26 | C25 | C24 | 104.3° | 108.0° |
| C26 | C25 | H25 | 127.9° | 126.0° |
| C26 | CAB | HAB1 | 109.5° | 109.4° |
| C26 | CAB | HAB2 | 109.5° | 109.4° |
| C26 | CAB | HAB3 | 109.5° | 109.5° |
| C25 | C24 | N22 | 112.1° | 108.9° |
| C25 | C24 | CAA | 125.4° | 125.6° |
| C24 | C25 | H25 | 127.9° | 126.0° |
| N22 | C24 | CAA | 122.5° | 125.5° |
| C24 | N22 | H22 | 125.8° | 125.7° |
| C24 | CAA | HAA1 | 109.5° | 109.4° |
| C24 | CAA | HAA2 | 109.5° | 109.5° |
| C24 | CAA | HAA3 | 109.4° | 109.4° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.4° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.6° |
| HAA1 | CAA | HAA2 | 109.4° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C3 | O4 | N1 | 179.2° | 179.8° |
| C3 | C5 | C7 | C19 | 179.7° | 180.0° |
| C3 | C5 | C7 | C6 | 0.2° | 0.0° |
| C5 | C3 | N1 | C6 | 1.2° | 0.3° |
| C3 | C5 | C7 | C8 | 179.8° | 180.0° |
| C3 | C5 | C19 | C21 | 3.5° | 7.4° |
| C5 | C3 | N1 | H1 | 178.7° | 180.0° |
| C3 | C5 | C19 | H19 | 176.5° | 172.5° |
| O4 | C3 | C5 | C7 | 180.0° | 180.0° |
| O4 | C3 | C5 | C19 | 0.3° | 0.0° |
| O4 | C3 | N1 | C6 | 179.4° | 179.8° |
| O4 | C3 | N1 | H1 | 0.6° | 0.1° |
| N1 | C3 | C5 | C7 | 0.7° | 0.2° |
| N1 | C3 | C5 | C19 | 179.1° | 179.8° |
| C3 | N1 | C6 | C7 | 1.3° | 0.4° |
| C3 | N1 | C6 | C11 | 179.6° | 180.0° |
| C3 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | C7 | C6 | C8 | 180.0° | 180.0° |
| C5 | C7 | C6 | C11 | 179.4° | 179.9° |
| C5 | C7 | C6 | N1 | 0.9° | 0.2° |
| C5 | C7 | C8 | C9 | 179.4° | 180.0° |
| C7 | C5 | C19 | C21 | 176.1° | 172.5° |
| C7 | C5 | C19 | H19 | 3.8° | 7.5° |
| C5 | C7 | C8 | H8 | 0.6° | 0.0° |
| C19 | C5 | C7 | C6 | 179.9° | 180.0° |
| C19 | C5 | C7 | C8 | 0.1° | 0.0° |
| C5 | C19 | C21 | H19 | 180.0° | 180.0° |
| C5 | C19 | C21 | C26 | 175.3° | 146.4° |
| C5 | C19 | C21 | N22 | 6.4° | 33.9° |
| C7 | C6 | C11 | N1 | 178.2° | 179.6° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.1° |
| C7 | C6 | N1 | H1 | 178.7° | 179.9° |
| C7 | C6 | C11 | H11 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.4° | 180.0° |
| C11 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C11 | C10 | C9 | 0.3° | 0.1° |
| C6 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C6 | N1 | H1 | 0.4° | 0.3° |
| C6 | C11 | C10 | H10 | 179.7° | 180.0° |
| N1 | C6 | C7 | C8 | 179.1° | 179.8° |
| N1 | C6 | C11 | C10 | 178.3° | 179.7° |
| N1 | C6 | C11 | H11 | 1.7° | 0.3° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H10 | 179.7° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C19 | C21 | C26 | N22 | 178.7° | 179.8° |
| C19 | C21 | C26 | C25 | 178.2° | 180.0° |
| C19 | C21 | C26 | CAB | 0.9° | 0.0° |
| C19 | C21 | N22 | C24 | 178.4° | 179.9° |
| C19 | C21 | N22 | H22 | 1.6° | 0.1° |
| C21 | C26 | C25 | CAB | 179.1° | 179.9° |
| C21 | C26 | C25 | C24 | 0.7° | 0.0° |
| C26 | C21 | N22 | C24 | 0.1° | 0.4° |
| C26 | C21 | C19 | H19 | 4.7° | 33.6° |
| C26 | C21 | N22 | H22 | 179.9° | 179.7° |
| C21 | C26 | C25 | H25 | 179.3° | 180.0° |
| C21 | C26 | CAB | HAB1 | 94.2° | 90.0° |
| C21 | C26 | CAB | HAB2 | 145.8° | 150.0° |
| C21 | C26 | CAB | HAB3 | 25.8° | 30.0° |
| N22 | C21 | C26 | C25 | 0.5° | 0.2° |
| N22 | C21 | C26 | CAB | 179.5° | 179.8° |
| C21 | N22 | C24 | C25 | 0.4° | 0.3° |
| C21 | N22 | C24 | H22 | 180.0° | 179.9° |
| C21 | N22 | C24 | CAA | 179.6° | 179.8° |
| N22 | C21 | C19 | H19 | 173.6° | 146.1° |
| C26 | C25 | C24 | H25 | 180.0° | 180.0° |
| C26 | C25 | C24 | N22 | 0.7° | 0.2° |
| C26 | C25 | C24 | CAA | 179.4° | 180.0° |
| C25 | C26 | CAB | HAB1 | 84.8° | 90.0° |
| C25 | C26 | CAB | HAB2 | 35.2° | 29.9° |
| C25 | C26 | CAB | HAB3 | 155.3° | 150.0° |
| CAB | C26 | C25 | C24 | 179.8° | 180.0° |
| CAB | C26 | C25 | H25 | 0.2° | 0.0° |
| C26 | CAB | HAB1 | HAB2 | 120.0° | 119.9° |
| C26 | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| C26 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| C25 | C24 | N22 | CAA | 180.0° | 179.8° |
| C25 | C24 | N22 | H22 | 179.7° | 179.7° |
| C25 | C24 | CAA | HAA1 | 94.4° | 90.0° |
| C25 | C24 | CAA | HAA2 | 25.6° | 149.9° |
| C25 | C24 | CAA | HAA3 | 145.6° | 29.9° |
| N22 | C24 | C25 | H25 | 179.3° | 179.8° |
| N22 | C24 | CAA | HAA1 | 85.6° | 89.8° |
| N22 | C24 | CAA | HAA2 | 154.4° | 30.3° |
| N22 | C24 | CAA | HAA3 | 34.4° | 150.3° |
| CAA | C24 | N22 | H22 | 0.3° | 0.1° |
| CAA | C24 | C25 | H25 | 0.7° | 0.0° |
| C24 | CAA | HAA1 | HAA2 | 120.0° | 120.1° |
| C24 | CAA | HAA1 | HAA3 | 120.0° | 119.9° |
| C24 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| H11 | C11 | C10 | H10 | 0.3° | 0.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
