ROO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.39Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.47Å | 1.43Å | Aromatic |
| N12 | C11 | sing | 1.37Å | 1.34Å | Aromatic |
| C19 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | N10 | sing | 1.33Å | 1.34Å | Aromatic |
| C07 | N06 | sing | 1.38Å | 1.45Å | |
| C07 | N08 | doub | 1.33Å | 1.32Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.46Å | |
| N10 | C09 | doub | 1.32Å | 1.32Å | Aromatic |
| N08 | C09 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C04 | O03 | sing | 1.34Å | 1.31Å | Aromatic |
| C04 | C20 | doub | 1.34Å | 1.40Å | Aromatic |
| O03 | C02 | sing | 1.34Å | 1.31Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.44Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | C21 | doub | 1.37Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.47Å | 1.53Å | |
| C22 | O24 | doub | 1.22Å | 1.26Å | |
| C22 | O23 | sing | 1.35Å | 1.26Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.8° | 120.6° |
| C15 | C16 | C17 | 120.0° | 120.2° |
| C15 | C16 | H161 | 120.0° | 119.9° |
| C16 | C15 | H151 | 120.1° | 119.7° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C14 | C15 | H151 | 120.1° | 119.7° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.5° | 119.8° |
| C17 | C16 | H161 | 120.0° | 119.9° |
| C16 | C17 | H171 | 119.8° | 120.1° |
| C14 | C13 | C18 | 120.7° | 119.3° |
| C14 | C13 | N12 | 130.9° | 132.4° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C17 | C18 | C13 | 119.0° | 120.0° |
| C17 | C18 | C19 | 134.6° | 133.8° |
| C18 | C17 | H171 | 119.8° | 120.1° |
| C18 | C13 | N12 | 108.4° | 108.3° |
| C13 | C18 | C19 | 106.4° | 106.3° |
| C13 | N12 | C11 | 110.7° | 110.4° |
| C13 | N12 | H121 | 124.7° | 124.8° |
| C18 | C19 | C11 | 105.6° | 106.6° |
| C18 | C19 | C07 | 137.4° | 134.7° |
| N12 | C11 | C19 | 108.8° | 108.4° |
| N12 | C11 | N10 | 131.8° | 133.2° |
| C11 | N12 | H121 | 124.6° | 124.8° |
| C11 | C19 | C07 | 116.9° | 118.7° |
| C19 | C11 | N10 | 119.3° | 118.4° |
| C19 | C07 | N06 | 122.0° | 120.7° |
| C19 | C07 | N08 | 120.1° | 118.5° |
| C11 | N10 | C09 | 121.6° | 120.9° |
| N06 | C07 | N08 | 117.9° | 120.8° |
| C07 | N06 | C05 | 119.9° | 120.0° |
| C07 | N06 | H061 | 106.8° | 120.1° |
| C07 | N08 | C09 | 120.8° | 120.9° |
| N06 | C05 | C04 | 113.6° | 109.5° |
| N06 | C05 | H051 | 108.4° | 109.5° |
| N06 | C05 | H052 | 108.4° | 109.4° |
| C05 | N06 | H061 | 106.8° | 120.0° |
| N10 | C09 | N08 | 121.2° | 122.6° |
| N10 | C09 | H091 | 119.4° | 118.7° |
| N08 | C09 | H091 | 119.4° | 118.7° |
| C05 | C04 | O03 | 126.6° | 125.4° |
| C05 | C04 | C20 | 124.6° | 125.4° |
| C04 | C05 | H051 | 108.4° | 109.5° |
| C04 | C05 | H052 | 108.4° | 109.5° |
| O03 | C04 | C20 | 108.6° | 109.2° |
| C04 | O03 | C02 | 111.9° | 110.9° |
| C04 | C20 | C21 | 105.3° | 106.0° |
| C04 | C20 | H201 | 127.3° | 127.0° |
| O03 | C02 | C01 | 126.0° | 125.8° |
| O03 | C02 | C21 | 109.1° | 108.3° |
| C20 | C21 | C02 | 105.0° | 105.6° |
| C20 | C21 | C22 | 128.4° | 127.2° |
| C21 | C20 | H201 | 127.3° | 127.0° |
| C01 | C02 | C21 | 124.9° | 125.8° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C21 | C22 | 126.7° | 127.2° |
| C21 | C22 | O24 | 119.5° | 120.0° |
| C21 | C22 | O23 | 120.6° | 120.0° |
| O24 | C22 | O23 | 119.9° | 120.0° |
| C22 | O23 | H1 | 109.5° | 117.0° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H151 | 180.0° | 179.6° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.4° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H171 | 179.8° | 179.9° |
| C16 | C15 | C14 | H141 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C15 | C14 | C13 | H141 | 180.0° | 179.6° |
| C15 | C14 | C13 | C18 | 0.2° | 0.1° |
| C15 | C14 | C13 | N12 | 180.0° | 179.9° |
| C14 | C15 | C16 | H161 | 179.7° | 179.6° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.4° |
| C16 | C17 | C18 | C19 | 179.9° | 179.9° |
| C17 | C16 | C15 | H151 | 179.7° | 179.9° |
| C14 | C13 | C18 | C17 | 0.1° | 0.3° |
| C14 | C13 | C18 | N12 | 179.9° | 180.0° |
| C14 | C13 | C18 | C19 | 179.9° | 180.0° |
| C14 | C13 | N12 | C11 | 179.9° | 179.7° |
| C13 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | C13 | N12 | H121 | 0.1° | 0.1° |
| C17 | C18 | C13 | C19 | 180.0° | 179.7° |
| C17 | C18 | C13 | N12 | 179.9° | 179.7° |
| C17 | C18 | C19 | C11 | 180.0° | 179.9° |
| C17 | C18 | C19 | C07 | 0.1° | 0.1° |
| C18 | C17 | C16 | H161 | 179.8° | 180.0° |
| C18 | C13 | N12 | C11 | 0.1° | 0.3° |
| C13 | C18 | C19 | C11 | 0.0° | 0.3° |
| C13 | C18 | C19 | C07 | 179.9° | 179.7° |
| C13 | C18 | C17 | H171 | 179.9° | 179.7° |
| C18 | C13 | C14 | H141 | 179.8° | 179.7° |
| C18 | C13 | N12 | H121 | 179.9° | 179.9° |
| N12 | C13 | C18 | C19 | 0.0° | 0.1° |
| C13 | N12 | C11 | H121 | 180.0° | 179.7° |
| C13 | N12 | C11 | C19 | 0.0° | 0.5° |
| C13 | N12 | C11 | N10 | 180.0° | 179.9° |
| N12 | C13 | C14 | H141 | 0.0° | 0.3° |
| C18 | C19 | C11 | N12 | 0.0° | 0.5° |
| C18 | C19 | C11 | C07 | 179.9° | 179.9° |
| C18 | C19 | C11 | N10 | 180.0° | 180.0° |
| C18 | C19 | C07 | N06 | 0.1° | 0.1° |
| C18 | C19 | C07 | N08 | 180.0° | 179.9° |
| C19 | C18 | C17 | H171 | 0.1° | 0.1° |
| N12 | C11 | C19 | N10 | 180.0° | 179.5° |
| N12 | C11 | C19 | C07 | 179.9° | 179.6° |
| N12 | C11 | N10 | C09 | 179.9° | 179.4° |
| C11 | C19 | C07 | N06 | 179.8° | 180.0° |
| C11 | C19 | C07 | N08 | 0.1° | 0.0° |
| C19 | C11 | N10 | C09 | 0.1° | 0.0° |
| C19 | C11 | N12 | H121 | 179.9° | 179.8° |
| C07 | C19 | C11 | N10 | 0.1° | 0.0° |
| C19 | C07 | N06 | N08 | 179.8° | 180.0° |
| C19 | C07 | N06 | C05 | 174.1° | 180.0° |
| C19 | C07 | N08 | C09 | 0.1° | 0.1° |
| C19 | C07 | N06 | H061 | 64.4° | 0.0° |
| C11 | N10 | C09 | N08 | 0.0° | 0.1° |
| C11 | N10 | C09 | H091 | 180.0° | 180.0° |
| N10 | C11 | N12 | H121 | 0.1° | 0.4° |
| C07 | N06 | C05 | H061 | 121.5° | 180.0° |
| N06 | C07 | N08 | C09 | 179.8° | 179.9° |
| C07 | N06 | C05 | C04 | 79.0° | 180.0° |
| C07 | N06 | C05 | H051 | 160.4° | 60.0° |
| C07 | N06 | C05 | H052 | 41.6° | 60.0° |
| N08 | C07 | N06 | C05 | 6.1° | 0.0° |
| C07 | N08 | C09 | N10 | 0.0° | 0.1° |
| C07 | N08 | C09 | H091 | 180.0° | 180.0° |
| N08 | C07 | N06 | H061 | 115.4° | 180.0° |
| N06 | C05 | C04 | H051 | 120.6° | 120.0° |
| N06 | C05 | C04 | H052 | 120.6° | 119.9° |
| N06 | C05 | C04 | O03 | 43.3° | 90.0° |
| N06 | C05 | C04 | C20 | 140.6° | 90.0° |
| N06 | C05 | H051 | H052 | 118.1° | 120.0° |
| N10 | C09 | N08 | H091 | 180.0° | 179.9° |
| C05 | C04 | O03 | C20 | 176.6° | 180.0° |
| C05 | C04 | O03 | C02 | 178.3° | 179.8° |
| C05 | C04 | C20 | C21 | 178.1° | 180.0° |
| C05 | C04 | C20 | H201 | 1.9° | 0.2° |
| C04 | C05 | H051 | H052 | 118.1° | 120.0° |
| C04 | C05 | N06 | H061 | 42.5° | 0.0° |
| O03 | C04 | C20 | C21 | 1.4° | 0.0° |
| C04 | O03 | C02 | C01 | 179.1° | 179.9° |
| C04 | O03 | C02 | C21 | 1.2° | 0.4° |
| O03 | C04 | C20 | H201 | 178.6° | 179.7° |
| O03 | C04 | C05 | H051 | 77.3° | 30.1° |
| O03 | C04 | C05 | H052 | 164.0° | 150.1° |
| C20 | C04 | O03 | C02 | 1.6° | 0.3° |
| C04 | C20 | C21 | H201 | 180.0° | 179.8° |
| C04 | C20 | C21 | C02 | 0.7° | 0.2° |
| C04 | C20 | C21 | C22 | 178.7° | 179.7° |
| C20 | C04 | C05 | H051 | 98.8° | 150.0° |
| C20 | C04 | C05 | H052 | 19.9° | 29.9° |
| O03 | C02 | C21 | C20 | 0.2° | 0.4° |
| O03 | C02 | C01 | C21 | 179.6° | 179.6° |
| O03 | C02 | C21 | C22 | 179.6° | 179.6° |
| O03 | C02 | C01 | H013 | 0.0° | 90.4° |
| O03 | C02 | C01 | H011 | 120.0° | 29.6° |
| O03 | C02 | C01 | H012 | 120.0° | 149.6° |
| C20 | C21 | C02 | C01 | 179.9° | 180.0° |
| C20 | C21 | C02 | C22 | 179.4° | 179.9° |
| C20 | C21 | C22 | O24 | 26.0° | 179.9° |
| C20 | C21 | C22 | O23 | 154.8° | 0.1° |
| C01 | C02 | C21 | C22 | 0.7° | 0.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C21 | C22 | O24 | 153.2° | 0.0° |
| C02 | C21 | C22 | O23 | 26.0° | 180.0° |
| C02 | C21 | C20 | H201 | 179.3° | 180.0° |
| C21 | C02 | C01 | H013 | 179.7° | 90.0° |
| C21 | C02 | C01 | H011 | 59.7° | 150.0° |
| C21 | C02 | C01 | H012 | 60.4° | 30.0° |
| C21 | C22 | O24 | O23 | 179.2° | 180.0° |
| C22 | C21 | C20 | H201 | 1.3° | 0.1° |
| C21 | C22 | O23 | H1 | 179.2° | 180.0° |
| O24 | C22 | O23 | H1 | 0.0° | 0.0° |
| H161 | C16 | C17 | H171 | 0.2° | 0.0° |
| H161 | C16 | C15 | H151 | 0.2° | 0.0° |
| H151 | C15 | C14 | H141 | 0.2° | 0.4° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H051 | C05 | N06 | H061 | 78.1° | 120.0° |
| H052 | C05 | N06 | H061 | 163.1° | 120.0° |
