OFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C21 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.31Å | 1.32Å | |
| C27 | C26 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | O25 | sing | 1.43Å | 1.40Å | |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.56Å | |
| O08 | C07 | doub | 1.22Å | 1.19Å | |
| O25 | C23 | sing | 1.35Å | 1.40Å | |
| O24 | C23 | doub | 1.22Å | 1.18Å | |
| C07 | N06 | sing | 1.35Å | 1.45Å | |
| C07 | C09 | sing | 1.41Å | 1.50Å | |
| C15 | C09 | sing | 1.50Å | 1.52Å | |
| C15 | C14 | sing | 1.50Å | 1.51Å | |
| C23 | C14 | sing | 1.41Å | 1.52Å | |
| N06 | C04 | sing | 1.34Å | 1.49Å | |
| C09 | C10 | doub | 1.36Å | 1.48Å | |
| C14 | C12 | doub | 1.34Å | 1.51Å | |
| C04 | O05 | doub | 1.22Å | 1.18Å | |
| C04 | N03 | sing | 1.35Å | 1.49Å | |
| C10 | N03 | sing | 1.37Å | 1.46Å | |
| C10 | N11 | sing | 1.37Å | 1.48Å | |
| C12 | N11 | sing | 1.37Å | 1.44Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| N03 | C02 | sing | 1.47Å | 1.45Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C28 | H282 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C21 | 121.1° | 120.0° |
| C20 | C19 | C18 | 119.5° | 120.0° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.4° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | C21 | C22 | 120.7° | 120.0° |
| C21 | C19 | C18 | 119.4° | 120.0° |
| C19 | C21 | H211 | 119.7° | 120.0° |
| C21 | C22 | C16 | 120.5° | 120.0° |
| C22 | C21 | H211 | 119.7° | 120.0° |
| C21 | C22 | H221 | 119.8° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.0° |
| C19 | C18 | H181 | 120.1° | 120.0° |
| C22 | C16 | C17 | 118.5° | 120.1° |
| C22 | C16 | C15 | 123.9° | 120.0° |
| C16 | C22 | H221 | 119.8° | 120.0° |
| C28 | C27 | C26 | 120.8° | 120.0° |
| C27 | C28 | H281 | 120.0° | 120.0° |
| C27 | C28 | H282 | 120.0° | 120.0° |
| C28 | C27 | H271 | 119.6° | 120.0° |
| C27 | C26 | O25 | 108.7° | 109.5° |
| C27 | C26 | H261 | 109.7° | 109.4° |
| C27 | C26 | H262 | 109.7° | 109.5° |
| C26 | C27 | H271 | 119.6° | 120.0° |
| C18 | C17 | C16 | 121.1° | 120.0° |
| C18 | C17 | H171 | 119.4° | 120.0° |
| C17 | C18 | H181 | 120.1° | 120.0° |
| C26 | O25 | C23 | 116.7° | 117.0° |
| O25 | C26 | H261 | 109.7° | 109.4° |
| O25 | C26 | H262 | 109.7° | 109.5° |
| C17 | C16 | C15 | 117.5° | 120.0° |
| C16 | C17 | H171 | 119.5° | 120.0° |
| C16 | C15 | C09 | 106.2° | 109.2° |
| C16 | C15 | C14 | 97.5° | 109.2° |
| C16 | C15 | H151 | 110.8° | 109.2° |
| O08 | C07 | N06 | 120.0° | 120.2° |
| O08 | C07 | C09 | 121.1° | 120.3° |
| O25 | C23 | O24 | 122.6° | 120.0° |
| O25 | C23 | C14 | 114.2° | 120.0° |
| O24 | C23 | C14 | 123.2° | 120.0° |
| N06 | C07 | C09 | 118.9° | 119.5° |
| C07 | N06 | C04 | 119.8° | 120.6° |
| C07 | N06 | H061 | 120.1° | 119.6° |
| C07 | C09 | C15 | 119.6° | 119.8° |
| C07 | C09 | C10 | 121.5° | 119.1° |
| C09 | C15 | C14 | 118.1° | 110.9° |
| C15 | C09 | C10 | 118.9° | 121.1° |
| C09 | C15 | H151 | 111.5° | 109.2° |
| C15 | C14 | C23 | 115.4° | 119.2° |
| C15 | C14 | C12 | 120.7° | 121.7° |
| C14 | C15 | H151 | 111.5° | 109.2° |
| C23 | C14 | C12 | 123.9° | 119.1° |
| N06 | C04 | O05 | 119.7° | 119.5° |
| N06 | C04 | N03 | 120.9° | 121.0° |
| C04 | N06 | H061 | 120.1° | 119.8° |
| C09 | C10 | N03 | 119.2° | 119.5° |
| C09 | C10 | N11 | 121.7° | 120.5° |
| C14 | C12 | N11 | 119.2° | 120.9° |
| C14 | C12 | C13 | 121.7° | 119.5° |
| O05 | C04 | N03 | 119.4° | 119.5° |
| C04 | N03 | C10 | 119.8° | 120.4° |
| C04 | N03 | C02 | 120.4° | 119.8° |
| N03 | C10 | N11 | 119.1° | 120.0° |
| C10 | N03 | C02 | 119.8° | 119.8° |
| C10 | N11 | C12 | 121.3° | 120.3° |
| C10 | N11 | H111 | 119.4° | 119.8° |
| N11 | C12 | C13 | 119.1° | 119.6° |
| C12 | N11 | H111 | 119.4° | 119.8° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.4° |
| N03 | C02 | C01 | 111.4° | 109.5° |
| N03 | C02 | H022 | 109.0° | 109.5° |
| N03 | C02 | H021 | 109.0° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H022 | 109.0° | 109.4° |
| C01 | C02 | H021 | 109.0° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.4° | 109.5° |
| H281 | C28 | H282 | 120.0° | 120.0° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C21 | C18 | 180.0° | 180.0° |
| C20 | C19 | C21 | C22 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 179.9° | 180.0° |
| C19 | C20 | H202 | H201 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C20 | C19 | C21 | H211 | 0.0° | 0.0° |
| C20 | C19 | C18 | H181 | 0.1° | 0.0° |
| C19 | C21 | C22 | H211 | 180.0° | 179.7° |
| C19 | C21 | C22 | C16 | 0.1° | 0.3° |
| C21 | C19 | C18 | C17 | 0.2° | 0.0° |
| C21 | C19 | C20 | H202 | 90.0° | 90.0° |
| C21 | C19 | C20 | H201 | 150.0° | 150.0° |
| C21 | C19 | C20 | H203 | 30.0° | 30.0° |
| C19 | C21 | C22 | H221 | 179.9° | 179.9° |
| C21 | C19 | C18 | H181 | 179.8° | 180.0° |
| C22 | C21 | C19 | C18 | 0.1° | 0.3° |
| C21 | C22 | C16 | H221 | 180.0° | 179.7° |
| C21 | C22 | C16 | C17 | 0.1° | 0.0° |
| C21 | C22 | C16 | C15 | 179.8° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C19 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C19 | C20 | H202 | 90.0° | 90.0° |
| C18 | C19 | C20 | H201 | 30.0° | 30.0° |
| C18 | C19 | C20 | H203 | 150.0° | 150.0° |
| C18 | C19 | C21 | H211 | 179.9° | 180.0° |
| C22 | C16 | C17 | C18 | 0.0° | 0.3° |
| C22 | C16 | C17 | C15 | 179.9° | 180.0° |
| C22 | C16 | C15 | C09 | 99.8° | 120.0° |
| C22 | C16 | C15 | C14 | 137.9° | 118.6° |
| C22 | C16 | C15 | H151 | 21.4° | 0.7° |
| C22 | C16 | C17 | H171 | 180.0° | 180.0° |
| C16 | C22 | C21 | H211 | 179.9° | 180.0° |
| C28 | C27 | C26 | H271 | 180.0° | 180.0° |
| C28 | C27 | C26 | O25 | 89.0° | 135.0° |
| C28 | C27 | C26 | H261 | 30.9° | 105.1° |
| C28 | C27 | C26 | H262 | 151.1° | 15.0° |
| C27 | C28 | H281 | H282 | 180.0° | 180.0° |
| C27 | C26 | O25 | H261 | 119.9° | 119.9° |
| C27 | C26 | O25 | H262 | 119.9° | 120.0° |
| C27 | C26 | O25 | C23 | 167.5° | 180.0° |
| C27 | C26 | H261 | H262 | 120.4° | 120.1° |
| C26 | C27 | C28 | H281 | 0.0° | 180.0° |
| C26 | C27 | C28 | H282 | 180.0° | 0.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 180.0° | 179.8° |
| C26 | O25 | C23 | O24 | 58.8° | 0.1° |
| C26 | O25 | C23 | C14 | 123.3° | 180.0° |
| O25 | C26 | H261 | H262 | 120.3° | 120.0° |
| O25 | C26 | C27 | H271 | 91.0° | 45.0° |
| C17 | C16 | C15 | C09 | 80.1° | 59.9° |
| C17 | C16 | C15 | C14 | 42.2° | 61.4° |
| C17 | C16 | C15 | H151 | 158.7° | 179.3° |
| C17 | C16 | C22 | H221 | 179.9° | 179.7° |
| C16 | C17 | C18 | H181 | 179.9° | 179.7° |
| C16 | C15 | C09 | C07 | 73.8° | 76.0° |
| C16 | C15 | C09 | C14 | 108.1° | 120.3° |
| C16 | C15 | C09 | H151 | 120.8° | 119.3° |
| C16 | C15 | C14 | H151 | 116.0° | 119.3° |
| C16 | C15 | C14 | C23 | 68.7° | 76.1° |
| C16 | C15 | C09 | C10 | 104.7° | 104.1° |
| C16 | C15 | C14 | C12 | 109.1° | 104.1° |
| C15 | C16 | C17 | H171 | 0.0° | 0.0° |
| C15 | C16 | C22 | H221 | 0.1° | 0.3° |
| O08 | C07 | N06 | C09 | 179.9° | 179.7° |
| O08 | C07 | C09 | C15 | 1.4° | 0.1° |
| O08 | C07 | N06 | C04 | 179.9° | 180.0° |
| O08 | C07 | C09 | C10 | 179.8° | 179.9° |
| O08 | C07 | N06 | H061 | 0.1° | 0.3° |
| O25 | C23 | O24 | C14 | 177.7° | 179.9° |
| O25 | C23 | C14 | C15 | 52.4° | 0.1° |
| O25 | C23 | C14 | C12 | 129.9° | 179.9° |
| C23 | O25 | C26 | H261 | 47.6° | 60.1° |
| C23 | O25 | C26 | H262 | 72.6° | 60.0° |
| O24 | C23 | C14 | C15 | 129.7° | 180.0° |
| O24 | C23 | C14 | C12 | 48.0° | 0.2° |
| N06 | C07 | C09 | C15 | 178.6° | 179.6° |
| C07 | N06 | C04 | H061 | 180.0° | 179.7° |
| N06 | C07 | C09 | C10 | 0.2° | 0.4° |
| C07 | N06 | C04 | O05 | 179.8° | 179.9° |
| C07 | N06 | C04 | N03 | 0.1° | 0.0° |
| C07 | C09 | C15 | C10 | 178.4° | 180.0° |
| C07 | C09 | C15 | C14 | 178.2° | 163.7° |
| C09 | C07 | N06 | C04 | 0.2° | 0.3° |
| C07 | C09 | C10 | N03 | 0.2° | 0.3° |
| C07 | C09 | C10 | N11 | 180.0° | 179.4° |
| C07 | C09 | C15 | H151 | 47.0° | 43.3° |
| C09 | C07 | N06 | H061 | 179.8° | 180.0° |
| C09 | C15 | C14 | H151 | 131.1° | 120.4° |
| C09 | C15 | C14 | C23 | 178.4° | 163.6° |
| C09 | C15 | C14 | C12 | 3.9° | 16.3° |
| C15 | C09 | C10 | N03 | 178.6° | 179.8° |
| C15 | C09 | C10 | N11 | 1.6° | 0.5° |
| C15 | C14 | C23 | C12 | 177.7° | 179.8° |
| C14 | C15 | C09 | C10 | 3.4° | 16.3° |
| C15 | C14 | C12 | N11 | 2.4° | 0.3° |
| C15 | C14 | C12 | C13 | 178.1° | 179.7° |
| C23 | C14 | C12 | N11 | 180.0° | 179.6° |
| C23 | C14 | C12 | C13 | 0.5° | 0.5° |
| C23 | C14 | C15 | H151 | 47.3° | 43.2° |
| N06 | C04 | O05 | N03 | 179.9° | 180.0° |
| N06 | C04 | N03 | C10 | 0.1° | 0.1° |
| N06 | C04 | N03 | C02 | 179.7° | 179.9° |
| C09 | C10 | N03 | C04 | 0.1° | 0.1° |
| C09 | C10 | N03 | N11 | 179.8° | 179.7° |
| C09 | C10 | N11 | C12 | 0.1° | 17.7° |
| C09 | C10 | N03 | C02 | 179.7° | 179.9° |
| C10 | C09 | C15 | H151 | 134.5° | 136.6° |
| C09 | C10 | N11 | H111 | 180.0° | 162.3° |
| C14 | C12 | N11 | C10 | 0.5° | 17.9° |
| C14 | C12 | N11 | C13 | 179.5° | 179.9° |
| C14 | C12 | C13 | H131 | 180.0° | 179.9° |
| C14 | C12 | C13 | H132 | 60.0° | 59.9° |
| C14 | C12 | C13 | H133 | 60.0° | 60.0° |
| C12 | C14 | C15 | H151 | 135.0° | 136.6° |
| C14 | C12 | N11 | H111 | 179.6° | 162.1° |
| O05 | C04 | N03 | C10 | 179.8° | 180.0° |
| O05 | C04 | N03 | C02 | 0.4° | 0.0° |
| O05 | C04 | N06 | H061 | 0.2° | 0.2° |
| C04 | N03 | C10 | C02 | 179.8° | 180.0° |
| C04 | N03 | C10 | N11 | 179.9° | 179.7° |
| C04 | N03 | C02 | C01 | 93.2° | 90.1° |
| C04 | N03 | C02 | H022 | 146.5° | 150.0° |
| C04 | N03 | C02 | H021 | 27.1° | 30.0° |
| N03 | C04 | N06 | H061 | 179.9° | 179.8° |
| N03 | C10 | N11 | C12 | 179.9° | 162.0° |
| C10 | N03 | C02 | C01 | 87.0° | 90.0° |
| C10 | N03 | C02 | H022 | 33.3° | 30.0° |
| C10 | N03 | C02 | H021 | 152.7° | 150.0° |
| N03 | C10 | N11 | H111 | 0.2° | 18.0° |
| C10 | N11 | C12 | H111 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 180.0° | 162.1° |
| N11 | C10 | N03 | C02 | 0.1° | 0.3° |
| N11 | C12 | C13 | H131 | 0.5° | 0.0° |
| N11 | C12 | C13 | H132 | 120.5° | 120.0° |
| N11 | C12 | C13 | H133 | 119.5° | 120.0° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | C12 | N11 | H111 | 0.0° | 17.9° |
| N03 | C02 | C01 | H022 | 120.3° | 120.0° |
| N03 | C02 | C01 | H021 | 120.3° | 120.1° |
| N03 | C02 | C01 | H011 | 180.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 180.0° |
| N03 | C02 | C01 | H012 | 60.0° | 59.9° |
| N03 | C02 | H022 | H021 | 119.1° | 120.1° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 119.1° | 120.0° |
| H131 | C13 | H132 | H133 | 119.9° | 120.1° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
| H202 | C20 | H201 | H203 | 120.0° | 120.0° |
| H211 | C21 | C22 | H221 | 0.1° | 0.3° |
| H261 | C26 | C27 | H271 | 149.1° | 74.9° |
| H262 | C26 | C27 | H271 | 28.9° | 165.0° |
| H281 | C28 | C27 | H271 | 180.0° | 0.0° |
| H282 | C28 | C27 | H271 | 0.0° | 180.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 59.7° | NaN° |
| H011 | C01 | C02 | H021 | 59.7° | 60.0° |
| H013 | C01 | C02 | H022 | 179.7° | 60.0° |
| H013 | C01 | C02 | H021 | 60.3° | 60.0° |
| H012 | C01 | C02 | H022 | 60.3° | 60.0° |
| H012 | C01 | C02 | H021 | 179.7° | 180.0° |
