HOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C20 | trip | 1.14Å | 1.16Å | |
| C20 | C19 | sing | 1.43Å | 1.28Å | |
| C17 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C15 | sing | 1.74Å | 1.80Å | |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.48Å | Aromatic |
| C18 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O | sing | 1.36Å | 1.37Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.47Å | 1.47Å | |
| C1 | C7 | sing | 1.51Å | 1.47Å | |
| C1 | C | sing | 1.54Å | 1.54Å | |
| C10 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C9 | sing | 1.38Å | 1.46Å | Aromatic |
| C | N | sing | 1.47Å | 1.47Å | |
| C | C2 | sing | 1.54Å | 1.54Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| N1 | C5 | sing | 1.47Å | 1.48Å | |
| C9 | C2 | sing | 1.51Å | 1.50Å | |
| C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 1.01Å | 1.00Å | |
| N1 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C20 | C19 | 180.0° | 180.0° |
| C20 | C19 | C17 | 119.2° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.1° |
| C19 | C17 | C15 | 120.2° | 119.9° |
| C17 | C19 | C18 | 121.0° | 119.9° |
| C19 | C17 | H9 | 119.9° | 120.1° |
| C17 | C15 | CL | 121.7° | 120.0° |
| C17 | C15 | C14 | 119.0° | 120.1° |
| C15 | C17 | H9 | 119.9° | 120.0° |
| CL | C15 | C14 | 119.2° | 120.0° |
| C19 | C18 | C16 | 120.9° | 119.9° |
| C19 | C18 | H10 | 119.6° | 120.0° |
| C15 | C14 | C16 | 119.3° | 120.2° |
| C15 | C14 | O | 119.4° | 119.9° |
| C18 | C16 | C14 | 119.5° | 120.2° |
| C18 | C16 | H8 | 120.2° | 119.9° |
| C16 | C18 | H10 | 119.5° | 120.1° |
| C16 | C14 | O | 121.2° | 119.9° |
| C14 | C16 | H8 | 120.2° | 119.9° |
| C14 | O | C1 | 122.5° | 117.0° |
| O | C1 | C7 | 110.5° | 110.3° |
| O | C1 | C | 108.9° | 110.3° |
| O | C1 | H3 | 112.3° | 110.3° |
| C6 | C4 | N | 110.3° | 109.5° |
| C4 | C6 | C8 | 110.0° | 109.3° |
| C6 | C4 | H15 | 109.2° | 109.5° |
| C6 | C4 | H16 | 109.3° | 109.5° |
| C4 | C6 | H18 | 109.3° | 109.5° |
| C4 | C6 | H19 | 109.3° | 109.5° |
| C4 | N | C | 110.7° | 111.0° |
| C4 | N | C3 | 110.0° | 111.2° |
| N | C4 | H15 | 109.3° | 109.4° |
| N | C4 | H16 | 109.3° | 109.4° |
| C7 | C1 | C | 102.7° | 105.2° |
| C1 | C7 | C10 | 128.3° | 130.4° |
| C1 | C7 | C9 | 111.1° | 109.7° |
| C7 | C1 | H3 | 111.5° | 110.4° |
| C1 | C | N | 113.8° | 110.8° |
| C1 | C | C2 | 110.3° | 102.4° |
| C1 | C | H2 | 106.9° | 111.0° |
| C | C1 | H3 | 110.6° | 110.3° |
| C7 | C10 | C12 | 117.3° | 120.2° |
| C10 | C7 | C9 | 120.6° | 119.9° |
| C7 | C10 | H4 | 121.3° | 119.9° |
| C10 | C12 | C13 | 122.0° | 120.0° |
| C12 | C10 | H4 | 121.3° | 119.9° |
| C10 | C12 | H6 | 119.0° | 120.0° |
| C6 | C8 | C5 | 109.9° | 109.2° |
| C8 | C6 | H18 | 109.3° | 109.5° |
| C8 | C6 | H19 | 109.3° | 109.5° |
| C6 | C8 | H20 | 109.4° | 109.5° |
| C6 | C8 | H21 | 109.4° | 109.5° |
| C8 | C5 | C3 | 109.4° | 109.3° |
| C8 | C5 | N1 | 109.3° | 109.6° |
| C8 | C5 | H17 | 109.5° | 109.5° |
| C5 | C8 | H20 | 109.4° | 109.5° |
| C5 | C8 | H21 | 109.3° | 109.6° |
| C7 | C9 | C2 | 110.9° | 109.7° |
| C7 | C9 | C11 | 121.0° | 119.8° |
| N | C | C2 | 110.9° | 110.8° |
| C | N | C3 | 107.2° | 111.0° |
| N | C | H2 | 107.7° | 110.7° |
| C | C2 | C9 | 101.5° | 105.2° |
| C2 | C | H2 | 106.9° | 110.8° |
| C | C2 | H11 | 111.4° | 110.3° |
| C | C2 | H12 | 111.4° | 110.3° |
| C12 | C13 | C11 | 121.9° | 119.9° |
| C13 | C12 | H6 | 119.0° | 120.0° |
| C12 | C13 | H7 | 119.0° | 120.1° |
| N | C3 | C5 | 111.5° | 109.5° |
| N | C3 | H13 | 109.0° | 109.5° |
| N | C3 | H14 | 109.0° | 109.5° |
| C3 | C5 | N1 | 109.1° | 109.5° |
| C5 | C3 | H13 | 108.9° | 109.4° |
| C5 | C3 | H14 | 109.0° | 109.5° |
| C3 | C5 | H17 | 109.4° | 109.5° |
| N1 | C5 | H17 | 110.1° | 109.4° |
| C5 | N1 | H22 | 109.5° | 111.0° |
| C5 | N1 | H23 | 109.4° | 111.0° |
| C2 | C9 | C11 | 128.1° | 130.4° |
| C9 | C2 | H11 | 111.4° | 110.3° |
| C9 | C2 | H12 | 111.4° | 110.4° |
| C9 | C11 | C13 | 117.2° | 120.2° |
| C9 | C11 | H5 | 121.4° | 119.9° |
| C13 | C11 | H5 | 121.4° | 119.9° |
| C11 | C13 | H7 | 119.1° | 120.0° |
| H11 | C2 | H12 | 109.5° | 110.3° |
| H13 | C3 | H14 | 109.5° | 109.4° |
| H15 | C4 | H16 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.4° | 109.5° |
| H20 | C8 | H21 | 109.5° | 109.6° |
| H22 | N1 | H23 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C20 | C19 | C17 | 9.7° | 3.6° |
| N2 | C20 | C19 | C18 | 170.8° | 176.2° |
| C20 | C19 | C17 | C18 | 179.5° | 179.7° |
| C20 | C19 | C17 | C15 | 179.7° | 180.0° |
| C20 | C19 | C18 | C16 | 179.7° | 179.8° |
| C20 | C19 | C17 | H9 | 0.3° | 0.3° |
| C20 | C19 | C18 | H10 | 0.4° | 0.2° |
| C19 | C17 | C15 | H9 | 180.0° | 179.7° |
| C19 | C17 | C15 | CL | 179.9° | 180.0° |
| C19 | C17 | C15 | C14 | 0.2° | 0.1° |
| C17 | C19 | C18 | C16 | 0.2° | 0.5° |
| C17 | C19 | C18 | H10 | 179.8° | 180.0° |
| C17 | C15 | CL | C14 | 179.8° | 179.9° |
| C15 | C17 | C19 | C18 | 0.2° | 0.3° |
| C17 | C15 | C14 | C16 | 0.2° | 0.1° |
| C17 | C15 | C14 | O | 179.7° | 179.8° |
| CL | C15 | C14 | C16 | 179.9° | 180.0° |
| CL | C15 | C14 | O | 0.4° | 0.3° |
| CL | C15 | C17 | H9 | 0.1° | 0.3° |
| C19 | C18 | C16 | H10 | 180.0° | 179.6° |
| C19 | C18 | C16 | C14 | 0.2° | 0.5° |
| C19 | C18 | C16 | H8 | 179.8° | 179.5° |
| C18 | C19 | C17 | H9 | 179.8° | 180.0° |
| C15 | C14 | C16 | C18 | 0.2° | 0.3° |
| C15 | C14 | C16 | O | 179.5° | 179.7° |
| C15 | C14 | O | C1 | 161.0° | 174.4° |
| C15 | C14 | C16 | H8 | 179.8° | 179.7° |
| C14 | C15 | C17 | H9 | 179.8° | 179.8° |
| C18 | C16 | C14 | H8 | 180.0° | 179.9° |
| C18 | C16 | C14 | O | 179.7° | 179.9° |
| C16 | C14 | O | C1 | 19.5° | 5.3° |
| C14 | C16 | C18 | H10 | 179.8° | 180.0° |
| C14 | O | C1 | C7 | 102.8° | 91.0° |
| C14 | O | C1 | C | 145.1° | 153.3° |
| C14 | O | C1 | H3 | 22.3° | 31.2° |
| O | C14 | C16 | H8 | 0.3° | 0.0° |
| O | C1 | C7 | C | 116.0° | 118.9° |
| O | C1 | C7 | H3 | 125.6° | 122.1° |
| O | C1 | C | H3 | 123.8° | 122.1° |
| O | C1 | C7 | C10 | 52.6° | 78.3° |
| O | C1 | C7 | C9 | 127.2° | 101.7° |
| O | C1 | C | N | 99.2° | 149.2° |
| O | C1 | C | C2 | 135.5° | 92.5° |
| O | C1 | C | H2 | 19.6° | 25.8° |
| C6 | C4 | N | H15 | 120.1° | 120.1° |
| C6 | C4 | N | H16 | 120.1° | 120.0° |
| C4 | C6 | C8 | H18 | 120.1° | 120.0° |
| C4 | C6 | C8 | H19 | 120.1° | 120.0° |
| C4 | C6 | C8 | C5 | 56.5° | 57.6° |
| C6 | C4 | N | C | 178.5° | 174.2° |
| C6 | C4 | N | C3 | 60.3° | 61.7° |
| C6 | C4 | H15 | H16 | 119.6° | 120.0° |
| C4 | C6 | H18 | H19 | 119.7° | 120.1° |
| C4 | C6 | C8 | H20 | 176.5° | 62.3° |
| C4 | C6 | C8 | H21 | 63.6° | 177.6° |
| C4 | N | C | C1 | 40.8° | 61.4° |
| N | C4 | C6 | C8 | 58.9° | 59.2° |
| C4 | N | C | C3 | 119.9° | 124.2° |
| C4 | N | C | C2 | 165.8° | 174.3° |
| C4 | N | C3 | C5 | 60.2° | 61.7° |
| C4 | N | C | H2 | 77.6° | 62.2° |
| C4 | N | C3 | H13 | 60.1° | 58.3° |
| C4 | N | C3 | H14 | 179.4° | 178.2° |
| N | C4 | H15 | H16 | 119.7° | 119.9° |
| N | C4 | C6 | H18 | 61.2° | 60.8° |
| N | C4 | C6 | H19 | 179.0° | 179.1° |
| C7 | C1 | C | H3 | 119.1° | 119.1° |
| C1 | C7 | C10 | C9 | 179.8° | 180.0° |
| C1 | C7 | C10 | C12 | 179.8° | 180.0° |
| C7 | C1 | C | N | 143.7° | 91.9° |
| C7 | C1 | C | C2 | 18.3° | 26.4° |
| C1 | C7 | C9 | C2 | 0.2° | 0.0° |
| C1 | C7 | C9 | C11 | 179.7° | 180.0° |
| C7 | C1 | C | H2 | 97.5° | 144.7° |
| C1 | C7 | C10 | H4 | 0.2° | 0.0° |
| C | C1 | C7 | C10 | 168.6° | 162.8° |
| C | C1 | C7 | C9 | 11.2° | 17.2° |
| C1 | C | N | C2 | 125.0° | 113.0° |
| C1 | C | N | H2 | 118.3° | 123.6° |
| C1 | C | C2 | H2 | 115.9° | 118.4° |
| C1 | C | N | C3 | 160.7° | 174.4° |
| C1 | C | C2 | C9 | 18.0° | 26.4° |
| C1 | C | C2 | H11 | 100.7° | 145.2° |
| C1 | C | C2 | H12 | 136.7° | 92.7° |
| C7 | C10 | C12 | H4 | 180.0° | 179.9° |
| C7 | C10 | C12 | C13 | 0.0° | 0.1° |
| C10 | C7 | C9 | C2 | 179.6° | 180.0° |
| C10 | C7 | C9 | C11 | 0.1° | 0.0° |
| C10 | C7 | C1 | H3 | 73.0° | 43.8° |
| C7 | C10 | C12 | H6 | 179.9° | 180.0° |
| C12 | C10 | C7 | C9 | 0.0° | 0.0° |
| C10 | C12 | C13 | H6 | 180.0° | 179.9° |
| C10 | C12 | C13 | C11 | 0.1° | 0.1° |
| C10 | C12 | C13 | H7 | 179.9° | 180.0° |
| C6 | C8 | C5 | H20 | 120.1° | 119.9° |
| C6 | C8 | C5 | H21 | 120.1° | 120.0° |
| C6 | C8 | C5 | C3 | 55.4° | 57.6° |
| C6 | C8 | C5 | N1 | 174.8° | 177.6° |
| C8 | C6 | C4 | H15 | 61.2° | 179.2° |
| C8 | C6 | C4 | H16 | 179.0° | 60.8° |
| C6 | C8 | C5 | H17 | 64.6° | 62.4° |
| C8 | C6 | H18 | H19 | 119.7° | 120.1° |
| C6 | C8 | H20 | H21 | 119.8° | 120.1° |
| C8 | C5 | C3 | N | 57.7° | 59.1° |
| C8 | C5 | C3 | N1 | 119.5° | 120.1° |
| C8 | C5 | C3 | H17 | 120.0° | 119.9° |
| C8 | C5 | N1 | H17 | 120.3° | 120.0° |
| C8 | C5 | C3 | H13 | 62.6° | 60.9° |
| C8 | C5 | C3 | H14 | 178.1° | 179.2° |
| C5 | C8 | C6 | H18 | 63.6° | 62.4° |
| C5 | C8 | C6 | H19 | 176.6° | 177.6° |
| C5 | C8 | H20 | H21 | 119.8° | 120.2° |
| C8 | C5 | N1 | H22 | 180.0° | 60.1° |
| C8 | C5 | N1 | H23 | 60.0° | 63.8° |
| C7 | C9 | C2 | C | 10.8° | 17.2° |
| C7 | C9 | C2 | C11 | 179.5° | 180.0° |
| C7 | C9 | C11 | C13 | 0.2° | 0.0° |
| C9 | C7 | C1 | H3 | 107.2° | 136.2° |
| C9 | C7 | C10 | H4 | 180.0° | 180.0° |
| C7 | C9 | C11 | H5 | 179.8° | 180.0° |
| C7 | C9 | C2 | H11 | 107.9° | 136.1° |
| C7 | C9 | C2 | H12 | 129.5° | 101.8° |
| N | C | C2 | H2 | 117.1° | 123.4° |
| C | N | C3 | C5 | 179.4° | 174.2° |
| N | C | C2 | C9 | 145.0° | 91.8° |
| N | C | C1 | H3 | 24.6° | 27.2° |
| N | C | C2 | H11 | 26.3° | 27.0° |
| N | C | C2 | H12 | 96.3° | 149.1° |
| C | N | C3 | H13 | 60.3° | 65.8° |
| C | N | C3 | H14 | 59.1° | 54.1° |
| C | N | C4 | H15 | 58.4° | 54.1° |
| C | N | C4 | H16 | 61.4° | 65.8° |
| C2 | C | N | C3 | 74.3° | 61.5° |
| C | C2 | C9 | H11 | 118.7° | 118.9° |
| C | C2 | C9 | H12 | 118.7° | 119.0° |
| C | C2 | C9 | C11 | 168.7° | 162.8° |
| C2 | C | C1 | H3 | 100.7° | 145.4° |
| C | C2 | H11 | H12 | 123.7° | 122.1° |
| C12 | C13 | C11 | C9 | 0.2° | 0.1° |
| C12 | C13 | C11 | H7 | 180.0° | 179.8° |
| C13 | C12 | C10 | H4 | 179.9° | 180.0° |
| C12 | C13 | C11 | H5 | 179.8° | 180.0° |
| N | C3 | C5 | H13 | 120.3° | 120.0° |
| N | C3 | C5 | H14 | 120.3° | 120.1° |
| N | C3 | C5 | N1 | 177.2° | 179.2° |
| C3 | N | C | H2 | 42.4° | 62.0° |
| N | C3 | H13 | H14 | 119.1° | 120.0° |
| C3 | N | C4 | H15 | 59.8° | 178.2° |
| C3 | N | C4 | H16 | 179.6° | 58.3° |
| N | C3 | C5 | H17 | 62.2° | 60.8° |
| C3 | C5 | N1 | H17 | 120.1° | 120.0° |
| C5 | C3 | H13 | H14 | 119.1° | 120.0° |
| C3 | C5 | C8 | H20 | 175.4° | 62.3° |
| C3 | C5 | C8 | H21 | 64.7° | 177.5° |
| C3 | C5 | N1 | H22 | 60.4° | 180.0° |
| C3 | C5 | N1 | H23 | 179.6° | 56.1° |
| N1 | C5 | C3 | H13 | 57.0° | 59.2° |
| N1 | C5 | C3 | H14 | 62.4° | 60.7° |
| N1 | C5 | C8 | H20 | 65.2° | 57.8° |
| N1 | C5 | C8 | H21 | 54.7° | 62.4° |
| C5 | N1 | H22 | H23 | 120.0° | 123.9° |
| C2 | C9 | C11 | C13 | 179.6° | 180.0° |
| C9 | C2 | C | H2 | 97.9° | 144.8° |
| C2 | C9 | C11 | H5 | 0.3° | 0.0° |
| C9 | C2 | H11 | H12 | 123.7° | 122.2° |
| C9 | C11 | C13 | H5 | 180.0° | 179.9° |
| C9 | C11 | C13 | H7 | 179.8° | 179.9° |
| C11 | C9 | C2 | H11 | 72.6° | 43.9° |
| C11 | C9 | C2 | H12 | 50.0° | 78.2° |
| C11 | C13 | C12 | H6 | 179.9° | 179.9° |
| H2 | C | C1 | H3 | 143.4° | 96.3° |
| H2 | C | C2 | H11 | 143.4° | 96.3° |
| H2 | C | C2 | H12 | 20.8° | 25.7° |
| H4 | C10 | C12 | H6 | 0.1° | 0.0° |
| H5 | C11 | C13 | H7 | 0.2° | 0.1° |
| H6 | C12 | C13 | H7 | 0.1° | 0.1° |
| H8 | C16 | C18 | H10 | 0.2° | 0.1° |
| H13 | C3 | C5 | H17 | 177.5° | 179.2° |
| H14 | C3 | C5 | H17 | 58.1° | 59.3° |
| H15 | C4 | C6 | H18 | 178.7° | 59.2° |
| H15 | C4 | C6 | H19 | 58.8° | 60.9° |
| H16 | C4 | C6 | H18 | 58.9° | 179.2° |
| H16 | C4 | C6 | H19 | 60.9° | 59.1° |
| H17 | C5 | C8 | H20 | 55.5° | 177.8° |
| H17 | C5 | C8 | H21 | 175.4° | 57.6° |
| H17 | C5 | N1 | H22 | 59.7° | 59.9° |
| H17 | C5 | N1 | H23 | 60.3° | 176.2° |
| H18 | C6 | C8 | H20 | 56.4° | 177.8° |
| H18 | C6 | C8 | H21 | 176.3° | 57.6° |
| H19 | C6 | C8 | H20 | 63.4° | 57.7° |
| H19 | C6 | C8 | H21 | 56.5° | 62.5° |
