P68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C12 | sing | 1.51Å | 1.48Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | N1 | sing | 1.47Å | 1.43Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.31Å | |
| C17 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.49Å | |
| C19 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | N4 | doub | 1.29Å | 1.25Å | |
| C4 | N2 | sing | 1.35Å | 1.31Å | |
| C4 | O | doub | 1.22Å | 1.21Å | |
| N4 | O2 | sing | 1.42Å | 1.39Å | |
| N2 | C5 | sing | 1.40Å | 1.38Å | |
| C5 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.88Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C12 | 109.5° | 109.5° |
| C2 | C1 | C3 | 110.7° | 109.4° |
| C2 | C1 | N1 | 109.1° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C12 | C1 | C3 | 108.5° | 109.5° |
| C12 | C1 | N1 | 108.3° | 109.5° |
| C1 | C12 | C13 | 119.0° | 119.9° |
| C1 | C12 | C17 | 120.2° | 119.9° |
| C3 | C1 | N1 | 110.8° | 109.4° |
| C1 | C3 | H10 | 109.5° | 109.4° |
| C1 | C3 | H11 | 109.5° | 109.5° |
| C1 | C3 | H12 | 109.5° | 109.5° |
| C1 | N1 | C4 | 121.5° | 120.0° |
| C1 | N1 | H6 | 119.2° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.3° |
| C13 | C12 | C17 | 120.8° | 120.1° |
| C12 | C13 | H20 | 120.2° | 119.9° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C13 | C14 | H19 | 120.2° | 119.9° |
| C14 | C13 | H20 | 120.1° | 119.9° |
| C12 | C17 | C16 | 119.3° | 119.8° |
| C12 | C17 | H13 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.5° | 119.8° |
| C14 | C15 | H18 | 119.8° | 120.1° |
| C15 | C14 | H19 | 120.2° | 119.9° |
| N1 | C4 | N2 | 114.8° | 120.0° |
| N1 | C4 | O | 122.6° | 120.0° |
| C4 | N1 | H6 | 119.2° | 120.1° |
| C17 | C16 | C15 | 120.0° | 119.7° |
| C17 | C16 | C18 | 121.6° | 120.1° |
| C16 | C17 | H13 | 120.3° | 120.1° |
| C15 | C16 | C18 | 118.4° | 120.1° |
| C16 | C15 | H18 | 119.7° | 120.1° |
| C16 | C18 | C19 | 123.0° | 120.0° |
| C16 | C18 | N4 | 119.0° | 120.0° |
| C19 | C18 | N4 | 118.0° | 120.0° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.4° | 109.4° |
| C18 | C19 | H17 | 109.5° | 109.4° |
| C18 | N4 | O2 | 121.0° | 120.0° |
| N2 | C4 | O | 122.6° | 120.0° |
| C4 | N2 | C5 | 120.5° | 120.0° |
| C4 | N2 | H5 | 119.8° | 120.0° |
| N4 | O2 | H14 | 109.5° | 113.9° |
| N2 | C5 | C10 | 118.3° | 120.0° |
| N2 | C5 | C6 | 120.2° | 120.0° |
| C5 | N2 | H5 | 119.8° | 120.0° |
| C10 | C5 | C6 | 121.5° | 119.9° |
| C5 | C10 | C9 | 119.4° | 119.9° |
| C5 | C10 | H4 | 120.3° | 120.0° |
| C5 | C6 | C7 | 119.0° | 119.9° |
| C5 | C6 | H2 | 120.5° | 120.1° |
| C10 | C9 | C8 | 119.5° | 120.1° |
| C10 | C9 | H3 | 120.2° | 119.9° |
| C9 | C10 | H4 | 120.3° | 120.1° |
| C6 | C7 | C8 | 119.6° | 120.1° |
| C6 | C7 | H1 | 120.2° | 120.0° |
| C7 | C6 | H2 | 120.5° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.1° |
| C9 | C8 | BR1 | 119.1° | 119.9° |
| C8 | C9 | H3 | 120.2° | 120.0° |
| C7 | C8 | BR1 | 120.0° | 119.9° |
| C8 | C7 | H1 | 120.2° | 120.0° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H9 | 109.4° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H10 | C3 | H12 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C12 | C3 | 120.9° | 120.0° |
| C2 | C1 | C12 | N1 | 118.8° | 120.1° |
| C2 | C1 | C3 | N1 | 121.1° | 120.0° |
| C2 | C1 | C12 | C13 | 79.0° | 35.0° |
| C2 | C1 | C12 | C17 | 101.1° | 144.7° |
| C2 | C1 | N1 | C4 | 150.4° | 61.2° |
| C2 | C1 | N1 | H6 | 29.6° | 118.8° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H7 | H9 | 120.0° | 120.0° |
| C1 | C2 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | C3 | H10 | 180.0° | 60.0° |
| C2 | C1 | C3 | H11 | 60.0° | 60.0° |
| C2 | C1 | C3 | H12 | 60.0° | 180.0° |
| C12 | C1 | C3 | N1 | 118.7° | 120.0° |
| C1 | C12 | C13 | C17 | 179.9° | 179.7° |
| C1 | C12 | C13 | C14 | 179.9° | 179.8° |
| C12 | C1 | N1 | C4 | 90.6° | 178.8° |
| C1 | C12 | C17 | C16 | 179.9° | 179.9° |
| C12 | C1 | N1 | H6 | 89.5° | 1.2° |
| C12 | C1 | C2 | H7 | 180.0° | 60.0° |
| C12 | C1 | C2 | H8 | 60.0° | 180.0° |
| C12 | C1 | C2 | H9 | 60.0° | 59.9° |
| C12 | C1 | C3 | H10 | 59.9° | 60.0° |
| C12 | C1 | C3 | H11 | 179.8° | 180.0° |
| C12 | C1 | C3 | H12 | 60.1° | 60.0° |
| C1 | C12 | C17 | H13 | 0.1° | 0.0° |
| C1 | C12 | C13 | H20 | 0.1° | 0.0° |
| C3 | C1 | C12 | C13 | 41.9° | 85.0° |
| C3 | C1 | C12 | C17 | 138.0° | 95.3° |
| C3 | C1 | N1 | C4 | 28.3° | 58.8° |
| C3 | C1 | N1 | H6 | 151.7° | 121.2° |
| C3 | C1 | C2 | H7 | 60.4° | 180.0° |
| C3 | C1 | C2 | H8 | 179.6° | 60.0° |
| C3 | C1 | C2 | H9 | 59.6° | 60.0° |
| C1 | C3 | H10 | H11 | 120.0° | 120.0° |
| C1 | C3 | H10 | H12 | 120.0° | 120.0° |
| C1 | C3 | H11 | H12 | 120.0° | 120.0° |
| N1 | C1 | C12 | C13 | 162.2° | 155.1° |
| N1 | C1 | C12 | C17 | 17.7° | 24.7° |
| C1 | N1 | C4 | H6 | 180.0° | 180.0° |
| C1 | N1 | C4 | N2 | 179.9° | 180.0° |
| C1 | N1 | C4 | O | 0.3° | 0.0° |
| N1 | C1 | C2 | H7 | 61.7° | 60.0° |
| N1 | C1 | C2 | H8 | 58.3° | 60.0° |
| N1 | C1 | C2 | H9 | 178.3° | 180.0° |
| N1 | C1 | C3 | H10 | 58.9° | 180.0° |
| N1 | C1 | C3 | H11 | 61.1° | 60.0° |
| N1 | C1 | C3 | H12 | 178.8° | 60.0° |
| C12 | C13 | C14 | H20 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.5° |
| C13 | C12 | C17 | C16 | 0.2° | 0.2° |
| C13 | C12 | C17 | H13 | 179.8° | 179.8° |
| C12 | C13 | C14 | H19 | 179.8° | 179.7° |
| C14 | C13 | C12 | C17 | 0.2° | 0.5° |
| C13 | C14 | C15 | H19 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.2° | 0.2° |
| C13 | C14 | C15 | H18 | 179.8° | 179.8° |
| C12 | C17 | C16 | H13 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | C18 | 179.9° | 179.9° |
| C17 | C12 | C13 | H20 | 179.8° | 179.8° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H18 | 180.0° | 179.9° |
| C14 | C15 | C16 | C18 | 179.9° | 179.9° |
| C15 | C14 | C13 | H20 | 179.8° | 179.8° |
| N1 | C4 | N2 | O | 179.6° | 179.9° |
| N1 | C4 | N2 | C5 | 179.1° | 174.8° |
| N1 | C4 | N2 | H5 | 0.8° | 5.2° |
| C17 | C16 | C15 | C18 | 179.9° | 180.0° |
| C17 | C16 | C18 | C19 | 19.1° | 179.9° |
| C17 | C16 | C18 | N4 | 161.2° | 0.0° |
| C17 | C16 | C15 | H18 | 179.8° | 179.9° |
| C15 | C16 | C18 | C19 | 161.0° | 0.1° |
| C15 | C16 | C18 | N4 | 18.6° | 180.0° |
| C15 | C16 | C17 | H13 | 179.8° | 180.0° |
| C16 | C15 | C14 | H19 | 179.8° | 180.0° |
| C16 | C18 | C19 | N4 | 179.7° | 180.0° |
| C16 | C18 | N4 | O2 | 180.0° | 180.0° |
| C18 | C16 | C17 | H13 | 0.1° | 0.0° |
| C16 | C18 | C19 | H15 | 180.0° | 89.9° |
| C16 | C18 | C19 | H16 | 60.0° | 150.0° |
| C16 | C18 | C19 | H17 | 60.0° | 30.0° |
| C18 | C16 | C15 | H18 | 0.1° | 0.1° |
| C19 | C18 | N4 | O2 | 0.3° | 0.0° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H17 | 120.0° | 119.9° |
| C18 | C19 | H16 | H17 | 120.0° | 119.9° |
| C18 | N4 | O2 | H14 | 180.0° | 180.0° |
| N4 | C18 | C19 | H15 | 0.3° | 90.0° |
| N4 | C18 | C19 | H16 | 119.7° | 30.1° |
| N4 | C18 | C19 | H17 | 120.3° | 150.0° |
| C4 | N2 | C5 | H5 | 180.0° | 180.0° |
| C4 | N2 | C5 | C10 | 174.8° | 33.3° |
| C4 | N2 | C5 | C6 | 3.4° | 147.1° |
| N2 | C4 | N1 | H6 | 0.2° | 0.0° |
| O | C4 | N2 | C5 | 1.3° | 5.2° |
| O | C4 | N2 | H5 | 178.8° | 174.8° |
| O | C4 | N1 | H6 | 179.8° | 180.0° |
| N2 | C5 | C10 | C6 | 178.2° | 179.6° |
| N2 | C5 | C10 | C9 | 179.1° | 180.0° |
| N2 | C5 | C6 | C7 | 179.1° | 180.0° |
| N2 | C5 | C6 | H2 | 0.9° | 0.1° |
| N2 | C5 | C10 | H4 | 0.9° | 0.1° |
| C5 | C10 | C9 | H4 | 180.0° | 179.8° |
| C10 | C5 | C6 | C7 | 0.9° | 0.4° |
| C5 | C10 | C9 | C8 | 0.3° | 0.2° |
| C10 | C5 | C6 | H2 | 179.1° | 179.7° |
| C5 | C10 | C9 | H3 | 179.7° | 179.9° |
| C10 | C5 | N2 | H5 | 5.1° | 146.7° |
| C6 | C5 | C10 | C9 | 0.9° | 0.4° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C5 | C6 | C7 | H1 | 179.5° | 180.0° |
| C6 | C5 | C10 | H4 | 179.1° | 179.7° |
| C6 | C5 | N2 | H5 | 176.6° | 32.9° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.2° |
| C10 | C9 | C8 | BR1 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.2° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | BR1 | 179.9° | 180.0° |
| C9 | C8 | C7 | BR1 | 179.8° | 179.8° |
| C9 | C8 | C7 | H1 | 180.0° | 179.7° |
| C8 | C9 | C10 | H4 | 179.7° | 180.0° |
| C8 | C7 | C6 | H2 | 179.5° | 180.0° |
| C7 | C8 | C9 | H3 | 179.9° | 179.7° |
| BR1 | C8 | C7 | H1 | 0.2° | 0.0° |
| BR1 | C8 | C9 | H3 | 0.1° | 0.0° |
| H1 | C7 | C6 | H2 | 0.5° | 0.1° |
| H3 | C9 | C10 | H4 | 0.3° | 0.1° |
| H7 | C2 | H8 | H9 | 120.0° | 120.0° |
| H10 | C3 | H11 | H12 | 120.0° | 120.0° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
| H18 | C15 | C14 | H19 | 0.2° | 0.0° |
| H19 | C14 | C13 | H20 | 0.2° | 0.0° |
