O2R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N | sing | 1.40Å | 1.42Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| N | C11 | sing | 1.35Å | 1.35Å | |
| O1 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| CL | C7 | sing | 1.74Å | 1.75Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.37Å | |
| O | C3 | sing | 1.43Å | 1.44Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N1 | C13 | 117.2° | 121.8° |
| N1 | C14 | C15 | 123.6° | 120.9° |
| N1 | C14 | H12 | 118.2° | 119.5° |
| N1 | C13 | C12 | 123.5° | 120.7° |
| N1 | C13 | H6 | 118.3° | 119.7° |
| C14 | C15 | C16 | 119.7° | 119.2° |
| C14 | C15 | H7 | 120.1° | 120.4° |
| C15 | C14 | H12 | 118.2° | 119.5° |
| C13 | C12 | C16 | 118.8° | 119.0° |
| C13 | C12 | N | 121.4° | 120.5° |
| C12 | C13 | H6 | 118.3° | 119.7° |
| C15 | C16 | C12 | 117.3° | 118.4° |
| C15 | C16 | C17 | 120.7° | 120.8° |
| C16 | C15 | H7 | 120.1° | 120.4° |
| C16 | C12 | N | 119.7° | 120.5° |
| C12 | C16 | C17 | 121.9° | 120.8° |
| C12 | N | C11 | 124.2° | 120.0° |
| C12 | N | H11 | 117.9° | 120.0° |
| C16 | C17 | H8 | 109.5° | 109.5° |
| C16 | C17 | H9 | 109.4° | 109.4° |
| C16 | C17 | H10 | 109.5° | 109.5° |
| N | C11 | O1 | 123.6° | 120.0° |
| N | C11 | C10 | 114.3° | 120.0° |
| C11 | N | H11 | 117.9° | 120.0° |
| O1 | C11 | C10 | 122.1° | 120.0° |
| C11 | C10 | C9 | 110.0° | 109.5° |
| C11 | C10 | H4 | 109.3° | 109.5° |
| C11 | C10 | H5 | 109.3° | 109.5° |
| CL | C7 | C8 | 118.9° | 120.0° |
| CL | C7 | C6 | 119.5° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C8 | C7 | C6 | 121.6° | 120.1° |
| C7 | C8 | H3 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C8 | C9 | C4 | 118.7° | 119.9° |
| C9 | C8 | H3 | 120.0° | 120.0° |
| C10 | C9 | C4 | 120.7° | 120.0° |
| C9 | C10 | H4 | 109.3° | 109.5° |
| C9 | C10 | H5 | 109.3° | 109.4° |
| C7 | C6 | C5 | 119.2° | 120.0° |
| C7 | C6 | H2 | 120.4° | 120.0° |
| C9 | C4 | C5 | 121.1° | 120.0° |
| C9 | C4 | O | 115.0° | 120.0° |
| C6 | C5 | C4 | 119.6° | 119.9° |
| C6 | C5 | H1 | 120.2° | 120.0° |
| C5 | C6 | H2 | 120.4° | 120.0° |
| C5 | C4 | O | 123.6° | 120.0° |
| C4 | C5 | H1 | 120.2° | 120.1° |
| C4 | O | C3 | 119.0° | 117.0° |
| O | C3 | C2 | 107.8° | 109.4° |
| O | C3 | H13 | 109.9° | 109.5° |
| O | C3 | H14 | 109.9° | 109.5° |
| C | C1 | C2 | 113.8° | 109.5° |
| C | C1 | H17 | 108.4° | 109.5° |
| C | C1 | H18 | 108.4° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C2 | C3 | 113.4° | 109.5° |
| C1 | C2 | H15 | 108.5° | 109.5° |
| C1 | C2 | H16 | 108.5° | 109.5° |
| C2 | C1 | H17 | 108.4° | 109.5° |
| C2 | C1 | H18 | 108.4° | 109.5° |
| C2 | C3 | H13 | 109.9° | 109.4° |
| C2 | C3 | H14 | 109.9° | 109.5° |
| C3 | C2 | H15 | 108.5° | 109.5° |
| C3 | C2 | H16 | 108.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.5° |
| H8 | C17 | H10 | 109.5° | 109.4° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.4° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
| H19 | C | H21 | 109.5° | 109.4° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | N1 | C13 | C12 | 0.4° | 0.1° |
| N1 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | N1 | C13 | H6 | 179.5° | 180.0° |
| N1 | C14 | C15 | H7 | 179.7° | 179.9° |
| C13 | N1 | C14 | C15 | 0.3° | 0.1° |
| N1 | C13 | C12 | H6 | 180.0° | 179.9° |
| N1 | C13 | C12 | C16 | 0.0° | 0.1° |
| N1 | C13 | C12 | N | 177.6° | 180.0° |
| C13 | N1 | C14 | H12 | 179.7° | 179.9° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C12 | 0.7° | 0.0° |
| C14 | C15 | C16 | C17 | 175.8° | 180.0° |
| C13 | C12 | C16 | C15 | 0.6° | 0.0° |
| C13 | C12 | C16 | N | 177.6° | 180.0° |
| C13 | C12 | C16 | C17 | 175.9° | 179.9° |
| C13 | C12 | N | C11 | 69.0° | 34.6° |
| C13 | C12 | N | H11 | 111.0° | 145.4° |
| C15 | C16 | C12 | C17 | 176.5° | 180.0° |
| C15 | C16 | C12 | N | 178.2° | 180.0° |
| C15 | C16 | C17 | H8 | 91.8° | 90.0° |
| C15 | C16 | C17 | H9 | 148.2° | 150.0° |
| C15 | C16 | C17 | H10 | 28.2° | 30.0° |
| C16 | C15 | C14 | H12 | 179.7° | 180.0° |
| C16 | C12 | N | C11 | 108.6° | 145.4° |
| C16 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C16 | C15 | H7 | 179.3° | 180.0° |
| C12 | C16 | C17 | H8 | 91.8° | 90.0° |
| C12 | C16 | C17 | H9 | 28.1° | 30.1° |
| C12 | C16 | C17 | H10 | 148.1° | 150.0° |
| C16 | C12 | N | H11 | 71.4° | 34.6° |
| N | C12 | C16 | C17 | 1.7° | 0.0° |
| C12 | N | C11 | H11 | 180.0° | 180.0° |
| C12 | N | C11 | O1 | 6.4° | 4.4° |
| C12 | N | C11 | C10 | 172.9° | 175.6° |
| N | C12 | C13 | H6 | 2.4° | 0.0° |
| C17 | C16 | C15 | H7 | 4.2° | 0.1° |
| C16 | C17 | H8 | H9 | 120.0° | 120.0° |
| C16 | C17 | H8 | H10 | 120.0° | 120.0° |
| C16 | C17 | H9 | H10 | 120.0° | 119.9° |
| N | C11 | O1 | C10 | 179.2° | 180.0° |
| N | C11 | C10 | C9 | 178.5° | 180.0° |
| N | C11 | C10 | H4 | 61.4° | 60.0° |
| N | C11 | C10 | H5 | 58.5° | 60.0° |
| O1 | C11 | C10 | C9 | 0.8° | 0.0° |
| O1 | C11 | C10 | H4 | 119.3° | 120.0° |
| O1 | C11 | C10 | H5 | 120.9° | 119.9° |
| O1 | C11 | N | H11 | 173.6° | 175.6° |
| C11 | C10 | C9 | C8 | 95.0° | 95.0° |
| C11 | C10 | C9 | H4 | 120.1° | 120.0° |
| C11 | C10 | C9 | H5 | 120.1° | 120.0° |
| C11 | C10 | C9 | C4 | 81.3° | 84.5° |
| C11 | C10 | H4 | H5 | 119.7° | 120.0° |
| C10 | C11 | N | H11 | 7.1° | 4.4° |
| CL | C7 | C8 | C6 | 179.0° | 179.9° |
| CL | C7 | C8 | C9 | 179.6° | 179.8° |
| CL | C7 | C6 | C5 | 178.3° | 179.9° |
| CL | C7 | C6 | H2 | 1.7° | 0.0° |
| CL | C7 | C8 | H3 | 0.4° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 174.8° | 180.0° |
| C7 | C8 | C9 | C4 | 1.5° | 0.5° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C8 | C7 | C6 | H2 | 179.3° | 180.0° |
| C8 | C9 | C10 | C4 | 176.3° | 179.5° |
| C9 | C8 | C7 | C6 | 1.4° | 0.3° |
| C8 | C9 | C4 | C5 | 0.5° | 0.5° |
| C8 | C9 | C4 | O | 172.8° | 179.8° |
| C8 | C9 | C10 | H4 | 144.9° | 145.0° |
| C8 | C9 | C10 | H5 | 25.1° | 25.0° |
| C10 | C9 | C4 | C5 | 176.8° | 180.0° |
| C10 | C9 | C4 | O | 3.5° | 0.3° |
| C10 | C9 | C8 | H3 | 5.2° | 0.2° |
| C9 | C10 | H4 | H5 | 119.8° | 119.9° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 2.7° | 0.0° |
| C7 | C6 | C5 | H1 | 177.3° | 180.0° |
| C6 | C7 | C8 | H3 | 178.6° | 180.0° |
| C9 | C4 | C5 | C6 | 2.6° | 0.3° |
| C9 | C4 | C5 | O | 172.7° | 179.7° |
| C9 | C4 | O | C3 | 123.2° | 179.7° |
| C9 | C4 | C5 | H1 | 177.4° | 179.7° |
| C4 | C9 | C8 | H3 | 178.5° | 179.7° |
| C4 | C9 | C10 | H4 | 38.8° | 35.5° |
| C4 | C9 | C10 | H5 | 158.7° | 155.5° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | O | 170.1° | 179.9° |
| C5 | C4 | O | C3 | 63.8° | 0.0° |
| C4 | C5 | C6 | H2 | 177.4° | 180.0° |
| C4 | O | C3 | C2 | 159.1° | 179.9° |
| O | C4 | C5 | H1 | 9.9° | 0.1° |
| C4 | O | C3 | H13 | 39.4° | 60.1° |
| C4 | O | C3 | H14 | 81.2° | 60.0° |
| O | C3 | C2 | C1 | 65.7° | 180.0° |
| O | C3 | C2 | H13 | 119.7° | 120.0° |
| O | C3 | C2 | H14 | 119.7° | 120.0° |
| O | C3 | H13 | H14 | 120.8° | 120.1° |
| O | C3 | C2 | H15 | 54.9° | 60.0° |
| O | C3 | C2 | H16 | 173.7° | 60.0° |
| C | C1 | C2 | H17 | 120.6° | 120.0° |
| C | C1 | C2 | H18 | 120.6° | 120.0° |
| C | C1 | C2 | C3 | 178.7° | 180.0° |
| C | C1 | C2 | H15 | 60.7° | 60.0° |
| C | C1 | C2 | H16 | 58.1° | 60.0° |
| C | C1 | H17 | H18 | 118.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 120.1° |
| C1 | C2 | C3 | H15 | 120.6° | 120.0° |
| C1 | C2 | C3 | H16 | 120.6° | 120.0° |
| C1 | C2 | C3 | H13 | 54.0° | 60.0° |
| C1 | C2 | C3 | H14 | 174.6° | 60.0° |
| C1 | C2 | H15 | H16 | 118.2° | 120.0° |
| C2 | C1 | H17 | H18 | 118.1° | 120.0° |
| C2 | C1 | C | H19 | 180.0° | 60.0° |
| C2 | C1 | C | H20 | 60.0° | 60.0° |
| C2 | C1 | C | H21 | 60.0° | 180.0° |
| C2 | C3 | H13 | H14 | 120.8° | 120.0° |
| C3 | C2 | H15 | H16 | 118.2° | 120.0° |
| C3 | C2 | C1 | H17 | 58.0° | 60.0° |
| C3 | C2 | C1 | H18 | 60.7° | 60.0° |
| H1 | C5 | C6 | H2 | 2.6° | 0.0° |
| H7 | C15 | C14 | H12 | 0.3° | 0.0° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H13 | C3 | C2 | H15 | 174.6° | 180.0° |
| H13 | C3 | C2 | H16 | 66.6° | 60.0° |
| H14 | C3 | C2 | H15 | 64.8° | 60.0° |
| H14 | C3 | C2 | H16 | 54.0° | 180.0° |
| H15 | C2 | C1 | H17 | 178.6° | 180.0° |
| H15 | C2 | C1 | H18 | 59.9° | 60.0° |
| H16 | C2 | C1 | H17 | 62.5° | 60.0° |
| H16 | C2 | C1 | H18 | 178.7° | 180.0° |
| H17 | C1 | C | H19 | 59.4° | 180.0° |
| H17 | C1 | C | H20 | 60.7° | 60.0° |
| H17 | C1 | C | H21 | 179.4° | 60.0° |
| H18 | C1 | C | H19 | 59.4° | 60.0° |
| H18 | C1 | C | H20 | 179.4° | 180.0° |
| H18 | C1 | C | H21 | 60.6° | 60.0° |
| H19 | C | H20 | H21 | 120.0° | 119.9° |
