ULZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| BR1 | C1 | sing | 1.89Å | 1.90Å | |
| C11 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C6 | C17 | sing | 1.47Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | C12 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | N3 | sing | 1.38Å | 1.36Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | O1 | sing | 1.43Å | 1.42Å | |
| C14 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 114.3° | 109.5° |
| C7 | C8 | C9 | 113.8° | 109.5° |
| C8 | C7 | H5 | 108.2° | 109.5° |
| C8 | C7 | H6 | 108.2° | 109.4° |
| C7 | C8 | H8 | 108.4° | 109.5° |
| C7 | C8 | H7 | 108.4° | 109.4° |
| C7 | C6 | C17 | 125.9° | 126.5° |
| C7 | C6 | C5 | 128.6° | 126.5° |
| C6 | C7 | H5 | 108.3° | 109.5° |
| C6 | C7 | H6 | 108.3° | 109.5° |
| C11 | C10 | C9 | 117.7° | 118.5° |
| C10 | C11 | N2 | 123.0° | 119.2° |
| C11 | C10 | H9 | 121.1° | 120.7° |
| C10 | C11 | H10 | 118.5° | 120.4° |
| C10 | C9 | C8 | 121.6° | 120.3° |
| C10 | C9 | N4 | 120.8° | 119.2° |
| C9 | C10 | H9 | 121.1° | 120.7° |
| BR1 | C1 | C18 | 116.6° | 119.9° |
| BR1 | C1 | C2 | 119.2° | 119.8° |
| C11 | N2 | C12 | 116.7° | 120.7° |
| N2 | C11 | H10 | 118.5° | 120.4° |
| C17 | C18 | C1 | 116.9° | 119.7° |
| C18 | C17 | C6 | 132.9° | 134.0° |
| C18 | C17 | C4 | 119.3° | 120.0° |
| C17 | C18 | H19 | 121.6° | 120.2° |
| C18 | C1 | C2 | 124.2° | 120.4° |
| C1 | C18 | H19 | 121.5° | 120.2° |
| C8 | C9 | N4 | 117.6° | 120.4° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C9 | C8 | H7 | 108.4° | 109.5° |
| C17 | C6 | C5 | 105.5° | 107.0° |
| C6 | C17 | C4 | 107.8° | 106.0° |
| C6 | C5 | N1 | 110.9° | 109.9° |
| C6 | C5 | H4 | 124.5° | 125.0° |
| C9 | N4 | C12 | 118.2° | 120.8° |
| C17 | C4 | N1 | 107.1° | 107.2° |
| C17 | C4 | C3 | 122.6° | 119.4° |
| C1 | C2 | C3 | 120.0° | 120.6° |
| C1 | C2 | H1 | 120.0° | 119.7° |
| C5 | N1 | C4 | 108.7° | 109.9° |
| C5 | N1 | H3 | 125.7° | 125.0° |
| N1 | C5 | H4 | 124.5° | 125.1° |
| N2 | C12 | N4 | 123.7° | 121.6° |
| N2 | C12 | N3 | 117.0° | 119.2° |
| N1 | C4 | C3 | 130.2° | 133.4° |
| C4 | N1 | H3 | 125.7° | 125.1° |
| C4 | C3 | C2 | 117.0° | 119.9° |
| C4 | C3 | H2 | 121.5° | 120.0° |
| N4 | C12 | N3 | 119.3° | 119.2° |
| C3 | C2 | H1 | 120.1° | 119.6° |
| C2 | C3 | H2 | 121.5° | 120.0° |
| C12 | N3 | C16 | 122.7° | 111.0° |
| C12 | N3 | C13 | 124.6° | 111.0° |
| C16 | N3 | C13 | 112.7° | 110.8° |
| N3 | C16 | C15 | 109.9° | 109.3° |
| N3 | C16 | H18 | 109.4° | 109.4° |
| N3 | C16 | H17 | 109.3° | 109.5° |
| N3 | C13 | C14 | 110.0° | 109.2° |
| N3 | C13 | H11 | 109.3° | 109.5° |
| N3 | C13 | H12 | 109.3° | 109.4° |
| C16 | C15 | O1 | 110.5° | 109.2° |
| C16 | C15 | H16 | 109.2° | 109.5° |
| C16 | C15 | H15 | 109.2° | 109.6° |
| C15 | C16 | H18 | 109.4° | 109.5° |
| C15 | C16 | H17 | 109.4° | 109.5° |
| C13 | C14 | O1 | 112.9° | 109.3° |
| C14 | C13 | H11 | 109.4° | 109.5° |
| C14 | C13 | H12 | 109.3° | 109.6° |
| C13 | C14 | H14 | 108.6° | 109.6° |
| C13 | C14 | H13 | 108.6° | 109.4° |
| C15 | O1 | C14 | 108.8° | 113.7° |
| O1 | C15 | H16 | 109.2° | 109.5° |
| O1 | C15 | H15 | 109.2° | 109.5° |
| O1 | C14 | H14 | 108.6° | 109.6° |
| O1 | C14 | H13 | 108.6° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.4° | 109.6° |
| H14 | C14 | H13 | 109.5° | 109.5° |
| H16 | C15 | H15 | 109.5° | 109.6° |
| H18 | C16 | H17 | 109.5° | 109.5° |
| H8 | C8 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H5 | 120.7° | 120.0° |
| C8 | C7 | C6 | H6 | 120.7° | 119.9° |
| C7 | C8 | C9 | C10 | 106.1° | 124.8° |
| C7 | C8 | C9 | H8 | 120.6° | 120.1° |
| C7 | C8 | C9 | H7 | 120.7° | 120.0° |
| C8 | C7 | C6 | C17 | 92.0° | 84.9° |
| C8 | C7 | C6 | C5 | 88.2° | 94.7° |
| C7 | C8 | C9 | N4 | 73.8° | 55.0° |
| C8 | C7 | H5 | H6 | 117.8° | 119.9° |
| C7 | C8 | H8 | H7 | 118.1° | 119.9° |
| C7 | C6 | C17 | C18 | 0.3° | 0.3° |
| C6 | C7 | C8 | C9 | 81.0° | 180.0° |
| C7 | C6 | C17 | C5 | 179.8° | 179.7° |
| C7 | C6 | C17 | C4 | 179.1° | 180.0° |
| C7 | C6 | C5 | N1 | 179.1° | 179.8° |
| C6 | C7 | H5 | H6 | 117.8° | 120.1° |
| C7 | C6 | C5 | H4 | 0.9° | 0.3° |
| C6 | C7 | C8 | H8 | 39.6° | 59.9° |
| C6 | C7 | C8 | H7 | 158.3° | 60.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | N2 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.3° | 179.7° |
| C11 | C10 | C9 | N4 | 0.9° | 0.0° |
| C10 | C11 | N2 | C12 | 1.1° | 0.0° |
| C9 | C10 | C11 | N2 | 0.1° | 0.0° |
| C10 | C9 | C8 | N4 | 179.8° | 179.8° |
| C10 | C9 | N4 | C12 | 0.8° | 0.1° |
| C9 | C10 | C11 | H10 | 179.9° | 180.0° |
| C10 | C9 | C8 | H8 | 133.3° | 4.7° |
| C10 | C9 | C8 | H7 | 14.6° | 115.3° |
| BR1 | C1 | C18 | C17 | 179.2° | 179.8° |
| BR1 | C1 | C18 | C2 | 178.5° | 180.0° |
| BR1 | C1 | C2 | C3 | 178.9° | 180.0° |
| BR1 | C1 | C2 | H1 | 1.1° | 0.1° |
| BR1 | C1 | C18 | H19 | 0.8° | 0.2° |
| C11 | N2 | C12 | N4 | 1.2° | 0.0° |
| C11 | N2 | C12 | N3 | 178.9° | 180.0° |
| N2 | C11 | C10 | H9 | 179.9° | 179.9° |
| C17 | C18 | C1 | H19 | 180.0° | 180.0° |
| C18 | C17 | C6 | C4 | 179.4° | 179.6° |
| C18 | C17 | C6 | C5 | 179.8° | 180.0° |
| C17 | C18 | C1 | C2 | 0.7° | 0.2° |
| C18 | C17 | C4 | N1 | 180.0° | 179.8° |
| C18 | C17 | C4 | C3 | 2.5° | 0.3° |
| C1 | C18 | C17 | C6 | 179.9° | 180.0° |
| C1 | C18 | C17 | C4 | 0.7° | 0.3° |
| C18 | C1 | C2 | C3 | 0.5° | 0.0° |
| C18 | C1 | C2 | H1 | 179.6° | 179.9° |
| C8 | C9 | N4 | C12 | 179.4° | 179.7° |
| C9 | C8 | C7 | H5 | 39.7° | 59.9° |
| C9 | C8 | C7 | H6 | 158.3° | 60.0° |
| C8 | C9 | C10 | H9 | 0.7° | 0.2° |
| C9 | C8 | H8 | H7 | 118.0° | 120.0° |
| C17 | C6 | C5 | N1 | 0.7° | 0.5° |
| C6 | C17 | C4 | N1 | 0.5° | 0.1° |
| C6 | C17 | C4 | C3 | 178.0° | 180.0° |
| C17 | C6 | C7 | H5 | 28.7° | 155.1° |
| C17 | C6 | C7 | H6 | 147.3° | 35.0° |
| C6 | C17 | C18 | H19 | 0.1° | 0.1° |
| C17 | C6 | C5 | H4 | 179.3° | 180.0° |
| C5 | C6 | C17 | C4 | 0.7° | 0.3° |
| C6 | C5 | N1 | H4 | 180.0° | 179.5° |
| C6 | C5 | N1 | C4 | 0.4° | 0.5° |
| C5 | C6 | C7 | H5 | 151.1° | 25.3° |
| C5 | C6 | C7 | H6 | 32.4° | 145.4° |
| C6 | C5 | N1 | H3 | 179.6° | 179.8° |
| C9 | N4 | C12 | N2 | 0.3° | 0.1° |
| C9 | N4 | C12 | N3 | 179.9° | 180.0° |
| N4 | C9 | C10 | H9 | 179.1° | 180.0° |
| N4 | C9 | C8 | H8 | 46.9° | 175.1° |
| N4 | C9 | C8 | H7 | 165.6° | 65.0° |
| C17 | C4 | N1 | C5 | 0.0° | 0.3° |
| C17 | C4 | N1 | C3 | 177.3° | 180.0° |
| C17 | C4 | C3 | C2 | 2.7° | 0.0° |
| C17 | C4 | N1 | H3 | 179.9° | 180.0° |
| C4 | C17 | C18 | H19 | 179.3° | 179.7° |
| C17 | C4 | C3 | H2 | 177.3° | 179.9° |
| C1 | C2 | C3 | C4 | 1.2° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C2 | C1 | C18 | H19 | 179.3° | 179.8° |
| C1 | C2 | C3 | H2 | 178.8° | 180.0° |
| C5 | N1 | C4 | H3 | 180.0° | 179.7° |
| C5 | N1 | C4 | C3 | 177.3° | 179.7° |
| N2 | C12 | N4 | N3 | 179.8° | 179.9° |
| N2 | C12 | N3 | C16 | 0.9° | 0.0° |
| N2 | C12 | N3 | C13 | 179.7° | 123.7° |
| C12 | N2 | C11 | H10 | 178.9° | 180.0° |
| N1 | C4 | C3 | C2 | 179.6° | 180.0° |
| N1 | C4 | C3 | H2 | 0.4° | 0.1° |
| C4 | N1 | C5 | H4 | 179.5° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | N1 | H3 | 2.7° | 0.0° |
| C4 | C3 | C2 | H1 | 178.8° | 180.0° |
| N4 | C12 | N3 | C16 | 179.0° | 179.9° |
| N4 | C12 | N3 | C13 | 0.1° | 56.4° |
| C12 | N3 | C16 | C13 | 179.0° | 123.8° |
| C12 | N3 | C16 | C15 | 125.6° | 177.6° |
| C12 | N3 | C13 | C14 | 129.0° | 177.6° |
| C12 | N3 | C13 | H11 | 110.8° | 57.7° |
| C12 | N3 | C13 | H12 | 8.9° | 62.5° |
| C12 | N3 | C16 | H18 | 5.6° | 62.5° |
| C12 | N3 | C16 | H17 | 114.3° | 57.6° |
| N3 | C16 | C15 | H18 | 120.0° | 119.9° |
| N3 | C16 | C15 | H17 | 120.1° | 120.0° |
| C16 | N3 | C13 | C14 | 49.9° | 58.6° |
| N3 | C16 | C15 | O1 | 59.3° | 56.8° |
| C16 | N3 | C13 | H11 | 70.2° | 178.5° |
| C16 | N3 | C13 | H12 | 170.0° | 61.4° |
| N3 | C16 | C15 | H16 | 60.8° | 176.7° |
| N3 | C16 | C15 | H15 | 179.5° | 63.1° |
| N3 | C16 | H18 | H17 | 119.8° | 120.1° |
| C13 | N3 | C16 | C15 | 53.3° | 58.6° |
| N3 | C13 | C14 | H11 | 120.1° | 119.9° |
| N3 | C13 | C14 | H12 | 120.1° | 119.9° |
| N3 | C13 | C14 | O1 | 53.4° | 56.9° |
| N3 | C13 | H11 | H12 | 119.7° | 120.0° |
| N3 | C13 | C14 | H14 | 173.9° | 63.1° |
| N3 | C13 | C14 | H13 | 67.1° | 176.8° |
| C13 | N3 | C16 | H18 | 173.4° | 61.4° |
| C13 | N3 | C16 | H17 | 66.7° | 178.5° |
| C16 | C15 | O1 | H16 | 120.2° | 119.9° |
| C16 | C15 | O1 | H15 | 120.2° | 120.0° |
| C16 | C15 | O1 | C14 | 62.1° | 58.7° |
| C16 | C15 | H16 | H15 | 119.6° | 120.2° |
| C15 | C16 | H18 | H17 | 119.8° | 120.1° |
| C13 | C14 | O1 | C15 | 59.7° | 58.8° |
| C13 | C14 | O1 | H14 | 120.5° | 120.0° |
| C13 | C14 | O1 | H13 | 120.5° | 119.8° |
| C14 | C13 | H11 | H12 | 119.8° | 120.2° |
| C13 | C14 | H14 | H13 | 118.4° | 120.0° |
| C15 | O1 | C14 | H14 | 179.7° | 61.3° |
| C15 | O1 | C14 | H13 | 60.8° | 178.6° |
| O1 | C15 | H16 | H15 | 119.5° | 120.1° |
| O1 | C15 | C16 | H18 | 179.4° | 63.0° |
| O1 | C15 | C16 | H17 | 60.7° | 176.8° |
| O1 | C14 | C13 | H11 | 66.7° | 176.8° |
| O1 | C14 | C13 | H12 | 173.5° | 63.0° |
| O1 | C14 | H14 | H13 | 118.4° | 120.1° |
| C14 | O1 | C15 | H16 | 58.1° | 178.6° |
| C14 | O1 | C15 | H15 | 177.7° | 61.3° |
| H5 | C7 | C8 | H8 | 160.3° | 180.0° |
| H5 | C7 | C8 | H7 | 81.0° | 60.0° |
| H6 | C7 | C8 | H8 | 81.1° | 60.0° |
| H6 | C7 | C8 | H7 | 37.6° | 180.0° |
| H3 | N1 | C5 | H4 | 0.4° | 0.2° |
| H1 | C2 | C3 | H2 | 1.2° | 0.1° |
| H9 | C10 | C11 | H10 | 0.1° | 0.0° |
| H11 | C13 | C14 | H14 | 53.9° | 56.8° |
| H11 | C13 | C14 | H13 | 172.8° | 63.3° |
| H12 | C13 | C14 | H14 | 66.0° | 177.0° |
| H12 | C13 | C14 | H13 | 53.0° | 56.9° |
| H16 | C15 | C16 | H18 | 59.2° | 56.8° |
| H16 | C15 | C16 | H17 | 179.1° | 63.3° |
| H15 | C15 | C16 | H18 | 60.5° | 177.0° |
| H15 | C15 | C16 | H17 | 59.4° | 56.9° |
