OHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| CL | C5 | sing | 1.74Å | 1.74Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| C16 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N2 | C11 | 117.3° | 121.8° |
| N2 | C12 | C13 | 123.6° | 120.9° |
| N2 | C12 | H10 | 118.2° | 119.5° |
| N2 | C11 | C10 | 123.4° | 120.6° |
| N2 | C11 | H11 | 118.3° | 119.6° |
| C12 | C13 | C14 | 119.6° | 119.3° |
| C12 | C13 | H6 | 120.2° | 120.4° |
| C13 | C12 | H10 | 118.2° | 119.5° |
| C11 | C10 | C14 | 118.7° | 119.0° |
| C11 | C10 | N1 | 121.5° | 120.5° |
| C10 | C11 | H11 | 118.3° | 119.7° |
| C13 | C14 | C10 | 117.4° | 118.3° |
| C13 | C14 | C15 | 120.5° | 120.9° |
| C14 | C13 | H6 | 120.2° | 120.3° |
| C14 | C10 | N1 | 119.7° | 120.5° |
| C10 | C14 | C15 | 122.0° | 120.8° |
| C10 | N1 | C9 | 124.6° | 120.0° |
| C10 | N1 | H1 | 117.7° | 120.0° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C14 | C15 | H8 | 109.4° | 109.4° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| N1 | C9 | O1 | 123.3° | 120.0° |
| N1 | C9 | C8 | 114.7° | 120.0° |
| C9 | N1 | H1 | 117.7° | 120.0° |
| O1 | C9 | C8 | 122.0° | 120.0° |
| C9 | C8 | C7 | 111.1° | 109.5° |
| C9 | C8 | H4 | 109.1° | 109.5° |
| C9 | C8 | H5 | 109.1° | 109.5° |
| CL | C5 | C6 | 119.0° | 120.0° |
| CL | C5 | C4 | 119.1° | 120.0° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C6 | C5 | C4 | 121.9° | 119.9° |
| C5 | C6 | H3 | 120.4° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | C16 | 119.0° | 120.0° |
| C7 | C6 | H3 | 120.3° | 120.1° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C5 | C4 | H2 | 120.3° | 120.0° |
| C8 | C7 | C16 | 120.2° | 120.0° |
| C7 | C8 | H4 | 109.1° | 109.4° |
| C7 | C8 | H5 | 109.1° | 109.5° |
| C7 | C16 | C3 | 121.4° | 120.1° |
| C7 | C16 | H12 | 119.3° | 119.9° |
| C4 | C3 | C16 | 118.9° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | H2 | 120.3° | 120.0° |
| O | C1 | C | 121.7° | 120.0° |
| O | C1 | N | 122.2° | 120.0° |
| C | C1 | N | 116.2° | 120.0° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.4° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | N | C2 | 131.2° | 120.0° |
| C1 | N | H15 | 114.4° | 120.0° |
| C16 | C3 | C2 | 120.7° | 120.0° |
| C3 | C16 | H12 | 119.3° | 120.0° |
| C3 | C2 | N | 117.3° | 109.5° |
| C3 | C2 | H13 | 107.5° | 109.4° |
| C3 | C2 | H14 | 107.5° | 109.5° |
| N | C2 | H13 | 107.5° | 109.5° |
| N | C2 | H14 | 107.5° | 109.5° |
| C2 | N | H15 | 114.4° | 120.0° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.4° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.4° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.4° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C12 | C13 | H10 | 180.0° | 179.5° |
| C12 | N2 | C11 | C10 | 1.0° | 0.5° |
| N2 | C12 | C13 | C14 | 0.5° | 0.6° |
| N2 | C12 | C13 | H6 | 179.6° | 179.4° |
| C12 | N2 | C11 | H11 | 179.0° | 179.4° |
| C11 | N2 | C12 | C13 | 0.5° | 0.8° |
| N2 | C11 | C10 | H11 | 180.0° | 180.0° |
| N2 | C11 | C10 | C14 | 0.6° | 0.0° |
| N2 | C11 | C10 | N1 | 176.4° | 179.7° |
| C11 | N2 | C12 | H10 | 179.5° | 179.7° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C10 | 0.8° | 0.0° |
| C12 | C13 | C14 | C15 | 176.1° | 180.0° |
| C11 | C10 | C14 | C13 | 0.3° | 0.3° |
| C11 | C10 | C14 | N1 | 177.1° | 179.7° |
| C11 | C10 | C14 | C15 | 176.6° | 179.7° |
| C11 | C10 | N1 | C9 | 85.5° | 24.8° |
| C11 | C10 | N1 | H1 | 94.5° | 154.9° |
| C13 | C14 | C10 | C15 | 176.9° | 180.0° |
| C13 | C14 | C10 | N1 | 177.4° | 180.0° |
| C13 | C14 | C15 | H7 | 91.6° | 90.0° |
| C13 | C14 | C15 | H8 | 148.4° | 30.0° |
| C13 | C14 | C15 | H9 | 28.4° | 150.0° |
| C14 | C13 | C12 | H10 | 179.6° | 180.0° |
| C14 | C10 | N1 | C9 | 91.5° | 155.5° |
| C14 | C10 | N1 | H1 | 88.5° | 24.8° |
| C10 | C14 | C13 | H6 | 179.2° | 180.0° |
| C10 | C14 | C15 | H7 | 91.7° | 90.0° |
| C10 | C14 | C15 | H8 | 28.3° | 150.0° |
| C10 | C14 | C15 | H9 | 148.3° | 30.0° |
| C14 | C10 | C11 | H11 | 179.4° | 180.0° |
| N1 | C10 | C14 | C15 | 0.6° | 0.0° |
| C10 | N1 | C9 | H1 | 180.0° | 179.7° |
| C10 | N1 | C9 | O1 | 7.2° | 5.7° |
| C10 | N1 | C9 | C8 | 172.4° | 174.3° |
| N1 | C10 | C11 | H11 | 3.5° | 0.3° |
| C15 | C14 | C13 | H6 | 3.9° | 0.0° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| N1 | C9 | O1 | C8 | 179.5° | 180.0° |
| N1 | C9 | C8 | C7 | 156.3° | 180.0° |
| N1 | C9 | C8 | H4 | 83.5° | 60.0° |
| N1 | C9 | C8 | H5 | 36.0° | 60.0° |
| O1 | C9 | C8 | C7 | 24.2° | 0.0° |
| O1 | C9 | N1 | H1 | 172.9° | 174.6° |
| O1 | C9 | C8 | H4 | 96.0° | 120.0° |
| O1 | C9 | C8 | H5 | 144.5° | 120.0° |
| C9 | C8 | C7 | C6 | 90.7° | 90.0° |
| C9 | C8 | C7 | H4 | 120.3° | 120.0° |
| C9 | C8 | C7 | H5 | 120.3° | 120.1° |
| C9 | C8 | C7 | C16 | 81.2° | 89.9° |
| C8 | C9 | N1 | H1 | 7.6° | 5.4° |
| C9 | C8 | H4 | H5 | 119.3° | 120.0° |
| CL | C5 | C6 | C4 | 179.1° | 180.0° |
| CL | C5 | C6 | C7 | 177.8° | 180.0° |
| CL | C5 | C4 | C3 | 176.4° | 179.9° |
| CL | C5 | C4 | H2 | 3.6° | 0.3° |
| CL | C5 | C6 | H3 | 2.2° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 169.5° | 179.9° |
| C5 | C6 | C7 | C16 | 2.4° | 0.0° |
| C6 | C5 | C4 | C3 | 2.7° | 0.0° |
| C6 | C5 | C4 | H2 | 177.3° | 179.8° |
| C7 | C6 | C5 | C4 | 1.3° | 0.0° |
| C6 | C7 | C8 | C16 | 171.9° | 179.9° |
| C6 | C7 | C16 | C3 | 4.7° | 0.1° |
| C6 | C7 | C8 | H4 | 149.1° | 150.0° |
| C6 | C7 | C8 | H5 | 29.6° | 30.1° |
| C6 | C7 | C16 | H12 | 175.3° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C16 | 0.4° | 0.1° |
| C5 | C4 | C3 | C2 | 177.7° | 179.7° |
| C4 | C5 | C6 | H3 | 178.7° | 180.0° |
| C8 | C7 | C16 | C3 | 167.3° | 180.0° |
| C8 | C7 | C6 | H3 | 10.4° | 0.1° |
| C7 | C8 | H4 | H5 | 119.3° | 120.0° |
| C8 | C7 | C16 | H12 | 12.7° | 0.1° |
| C7 | C16 | C3 | C4 | 3.3° | 0.1° |
| C7 | C16 | C3 | H12 | 180.0° | 179.9° |
| C7 | C16 | C3 | C2 | 178.6° | 179.8° |
| C16 | C7 | C6 | H3 | 177.6° | 180.0° |
| C16 | C7 | C8 | H4 | 39.1° | 30.1° |
| C16 | C7 | C8 | H5 | 158.5° | 150.0° |
| C4 | C3 | C16 | C2 | 178.1° | 179.6° |
| C4 | C3 | C2 | N | 105.2° | 90.1° |
| C4 | C3 | C16 | H12 | 176.8° | 180.0° |
| C4 | C3 | C2 | H13 | 133.6° | 150.0° |
| C4 | C3 | C2 | H14 | 15.9° | 30.0° |
| O | C1 | C | N | 180.0° | 179.9° |
| O | C1 | N | C2 | 36.2° | 0.1° |
| O | C1 | N | H15 | 143.8° | 180.0° |
| O | C1 | C | H16 | 0.0° | 180.0° |
| O | C1 | C | H17 | 120.0° | 60.0° |
| O | C1 | C | H18 | 120.0° | 60.0° |
| C | C1 | N | C2 | 143.8° | 180.0° |
| C | C1 | N | H15 | 36.2° | 0.1° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 57.3° | 180.0° |
| C1 | N | C2 | H15 | 180.0° | 179.9° |
| C1 | N | C2 | H13 | 63.8° | 60.0° |
| C1 | N | C2 | H14 | 178.5° | 59.9° |
| N | C1 | C | H16 | 180.0° | 0.1° |
| N | C1 | C | H17 | 60.0° | 120.0° |
| N | C1 | C | H18 | 60.0° | 120.1° |
| C16 | C3 | C2 | N | 76.6° | 90.3° |
| C16 | C3 | C4 | H2 | 179.6° | 179.7° |
| C16 | C3 | C2 | H13 | 44.5° | 29.7° |
| C16 | C3 | C2 | H14 | 162.2° | 149.6° |
| C3 | C2 | N | H13 | 121.1° | 119.9° |
| C3 | C2 | N | H14 | 121.1° | 120.1° |
| C2 | C3 | C4 | H2 | 2.2° | 0.1° |
| C2 | C3 | C16 | H12 | 1.4° | 0.4° |
| C3 | C2 | H13 | H14 | 116.4° | 120.0° |
| C3 | C2 | N | H15 | 122.7° | 0.1° |
| N | C2 | H13 | H14 | 116.4° | 120.0° |
| H6 | C13 | C12 | H10 | 0.4° | 0.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H13 | C2 | N | H15 | 116.2° | 120.0° |
| H14 | C2 | N | H15 | 1.5° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
