JFC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | O03 | sing | 1.45Å | 1.41Å | |
| O03 | C04 | sing | 1.35Å | 1.40Å | |
| C04 | O05 | doub | 1.22Å | 1.19Å | |
| C04 | C06 | sing | 1.47Å | 1.53Å | |
| C07 | C06 | doub | 1.36Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.42Å | 1.42Å | Aromatic |
| C06 | N20 | sing | 1.38Å | 1.33Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.43Å | Aromatic |
| C08 | C19 | sing | 1.41Å | 1.37Å | Aromatic |
| N20 | C19 | sing | 1.37Å | 1.36Å | Aromatic |
| N20 | C21 | sing | 1.46Å | 1.47Å | |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C22 | N23 | sing | 1.47Å | 1.28Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | N23 | sing | 1.47Å | 1.39Å | |
| C27 | O26 | sing | 1.43Å | 1.38Å | |
| C10 | C11 | sing | 1.48Å | 1.40Å | |
| C10 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| N23 | C24 | sing | 1.47Å | 1.39Å | |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| O26 | C25 | sing | 1.43Å | 1.39Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| N14 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 108.6° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C01 | C02 | H022 | 109.7° | 109.5° |
| C01 | C02 | H021 | 109.7° | 109.5° |
| C02 | O03 | C04 | 114.5° | 117.0° |
| O03 | C02 | H022 | 109.7° | 109.4° |
| O03 | C02 | H021 | 109.7° | 109.5° |
| O03 | C04 | O05 | 119.4° | 120.0° |
| O03 | C04 | C06 | 121.0° | 120.0° |
| O05 | C04 | C06 | 119.6° | 120.0° |
| C04 | C06 | C07 | 126.9° | 125.5° |
| C04 | C06 | N20 | 125.8° | 125.4° |
| C06 | C07 | C08 | 107.3° | 107.7° |
| C07 | C06 | N20 | 107.3° | 109.1° |
| C06 | C07 | H071 | 126.4° | 126.1° |
| C07 | C08 | C09 | 134.8° | 133.3° |
| C07 | C08 | C19 | 105.9° | 107.0° |
| C08 | C07 | H071 | 126.3° | 126.2° |
| C06 | N20 | C19 | 110.9° | 108.8° |
| C06 | N20 | C21 | 126.8° | 125.6° |
| C09 | C08 | C19 | 119.4° | 119.7° |
| C08 | C09 | C10 | 119.8° | 119.5° |
| C08 | C09 | H091 | 120.1° | 120.3° |
| C08 | C19 | N20 | 108.7° | 107.4° |
| C08 | C19 | C18 | 120.6° | 119.7° |
| C19 | N20 | C21 | 122.3° | 125.6° |
| N20 | C19 | C18 | 130.8° | 132.9° |
| N20 | C21 | C22 | 115.6° | 109.4° |
| N20 | C21 | H211 | 107.9° | 109.5° |
| N20 | C21 | H212 | 107.9° | 109.5° |
| C09 | C10 | C11 | 122.8° | 119.9° |
| C09 | C10 | C17 | 119.9° | 120.1° |
| C10 | C09 | H091 | 120.1° | 120.2° |
| C19 | C18 | C17 | 119.8° | 120.2° |
| C19 | C18 | H181 | 120.1° | 119.9° |
| C21 | C22 | N23 | 110.4° | 109.4° |
| C22 | C21 | H211 | 107.9° | 109.5° |
| C22 | C21 | H212 | 107.9° | 109.5° |
| C21 | C22 | H221 | 109.2° | 109.5° |
| C21 | C22 | H222 | 109.3° | 109.5° |
| C15 | C16 | C11 | 118.0° | 119.0° |
| C16 | C15 | N14 | 123.0° | 120.9° |
| C16 | C15 | H151 | 118.5° | 119.5° |
| C15 | C16 | H161 | 121.0° | 120.5° |
| C16 | C11 | C10 | 121.0° | 120.9° |
| C16 | C11 | C12 | 119.0° | 118.2° |
| C11 | C16 | H161 | 121.0° | 120.5° |
| C22 | N23 | C28 | 113.2° | 111.0° |
| C22 | N23 | C24 | 112.7° | 111.0° |
| N23 | C22 | H221 | 109.2° | 109.5° |
| N23 | C22 | H222 | 109.2° | 109.5° |
| C27 | C28 | N23 | 115.3° | 109.2° |
| C28 | C27 | O26 | 110.7° | 109.3° |
| C28 | C27 | H271 | 109.1° | 109.5° |
| C28 | C27 | H272 | 109.1° | 109.5° |
| C27 | C28 | H281 | 108.0° | 109.6° |
| C27 | C28 | H282 | 108.0° | 109.5° |
| C28 | N23 | C24 | 116.4° | 110.7° |
| N23 | C28 | H281 | 108.0° | 109.5° |
| N23 | C28 | H282 | 108.0° | 109.5° |
| C27 | O26 | C25 | 112.5° | 113.7° |
| O26 | C27 | H271 | 109.2° | 109.5° |
| O26 | C27 | H272 | 109.2° | 109.6° |
| C11 | C10 | C17 | 117.3° | 119.9° |
| C10 | C11 | C12 | 120.1° | 120.9° |
| C10 | C17 | C18 | 120.5° | 120.7° |
| C10 | C17 | H171 | 119.7° | 119.7° |
| C15 | N14 | C13 | 118.4° | 122.0° |
| N14 | C15 | H151 | 118.5° | 119.6° |
| C18 | C17 | H171 | 119.8° | 119.6° |
| C17 | C18 | H181 | 120.1° | 119.9° |
| N23 | C24 | C25 | 117.3° | 109.3° |
| N23 | C24 | H241 | 107.5° | 109.5° |
| N23 | C24 | H242 | 107.5° | 109.5° |
| C11 | C12 | C13 | 119.0° | 119.0° |
| C11 | C12 | H121 | 120.5° | 120.5° |
| O26 | C25 | C24 | 116.2° | 109.2° |
| O26 | C25 | H252 | 107.8° | 109.5° |
| O26 | C25 | H251 | 107.7° | 109.5° |
| C25 | C24 | H241 | 107.5° | 109.5° |
| C25 | C24 | H242 | 107.5° | 109.5° |
| C24 | C25 | H252 | 107.8° | 109.5° |
| C24 | C25 | H251 | 107.7° | 109.5° |
| N14 | C13 | C12 | 122.6° | 120.9° |
| N14 | C13 | H131 | 118.7° | 119.6° |
| C13 | C12 | H121 | 120.5° | 120.5° |
| C12 | C13 | H131 | 118.7° | 119.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H022 | 119.9° | 120.0° |
| C01 | C02 | O03 | H021 | 119.9° | 120.0° |
| C01 | C02 | O03 | C04 | 120.4° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 120.4° | 120.0° |
| C02 | O03 | C04 | O05 | 22.0° | 0.0° |
| C02 | O03 | C04 | C06 | 159.2° | 180.0° |
| O03 | C02 | C01 | H013 | 180.0° | 59.9° |
| O03 | C02 | C01 | H012 | 60.0° | 60.0° |
| O03 | C02 | C01 | H011 | 60.0° | 180.0° |
| O03 | C02 | H022 | H021 | 120.4° | 120.0° |
| O03 | C04 | O05 | C06 | 178.8° | 180.0° |
| O03 | C04 | C06 | C07 | 17.0° | 179.7° |
| O03 | C04 | C06 | N20 | 165.6° | 0.0° |
| C04 | O03 | C02 | H022 | 119.7° | 60.0° |
| C04 | O03 | C02 | H021 | 0.6° | 60.0° |
| O05 | C04 | C06 | C07 | 164.2° | 0.3° |
| O05 | C04 | C06 | N20 | 13.2° | 180.0° |
| C04 | C06 | C07 | N20 | 177.8° | 179.7° |
| C04 | C06 | C07 | C08 | 179.1° | 180.0° |
| C04 | C06 | N20 | C19 | 179.2° | 179.9° |
| C04 | C06 | N20 | C21 | 3.0° | 0.0° |
| C04 | C06 | C07 | H071 | 0.9° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 179.6° | 180.0° |
| C06 | C07 | C08 | C19 | 0.7° | 0.0° |
| C07 | C06 | N20 | C19 | 1.4° | 0.4° |
| C07 | C06 | N20 | C21 | 179.2° | 179.7° |
| C08 | C07 | C06 | N20 | 1.3° | 0.3° |
| C07 | C08 | C09 | C19 | 179.7° | 180.0° |
| C07 | C08 | C19 | N20 | 0.2° | 0.3° |
| C07 | C08 | C09 | C10 | 179.5° | 180.0° |
| C07 | C08 | C19 | C18 | 179.8° | 180.0° |
| C07 | C08 | C09 | H091 | 0.5° | 0.0° |
| C06 | N20 | C19 | C08 | 1.0° | 0.4° |
| C06 | N20 | C19 | C21 | 177.9° | 179.9° |
| C06 | N20 | C19 | C18 | 179.4° | 179.9° |
| C06 | N20 | C21 | C22 | 83.2° | 90.0° |
| N20 | C06 | C07 | H071 | 178.7° | 179.8° |
| C06 | N20 | C21 | H211 | 37.7° | 29.9° |
| C06 | N20 | C21 | H212 | 155.9° | 150.0° |
| C09 | C08 | C19 | N20 | 179.6° | 179.7° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C19 | C18 | 0.0° | 0.0° |
| C08 | C09 | C10 | C11 | 179.9° | 180.0° |
| C08 | C09 | C10 | C17 | 0.6° | 0.1° |
| C09 | C08 | C07 | H071 | 0.4° | 0.1° |
| C08 | C19 | N20 | C18 | 179.6° | 179.7° |
| C08 | C19 | N20 | C21 | 178.9° | 179.7° |
| C19 | C08 | C09 | C10 | 0.2° | 0.0° |
| C08 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C08 | C07 | H071 | 179.3° | 179.9° |
| C19 | C08 | C09 | H091 | 179.8° | 180.0° |
| C08 | C19 | C18 | H181 | 179.9° | 180.0° |
| C19 | N20 | C21 | C22 | 99.3° | 89.8° |
| N20 | C19 | C18 | C17 | 179.7° | 179.6° |
| N20 | C19 | C18 | H181 | 0.4° | 0.3° |
| C19 | N20 | C21 | H211 | 139.8° | 150.2° |
| C19 | N20 | C21 | H212 | 21.6° | 30.2° |
| C21 | N20 | C19 | C18 | 1.5° | 0.0° |
| N20 | C21 | C22 | H211 | 120.9° | 120.0° |
| N20 | C21 | C22 | H212 | 120.9° | 120.0° |
| N20 | C21 | C22 | N23 | 169.7° | 180.0° |
| N20 | C21 | H211 | H212 | 117.2° | 120.0° |
| N20 | C21 | C22 | H221 | 49.6° | 60.0° |
| N20 | C21 | C22 | H222 | 70.1° | 60.0° |
| C09 | C10 | C11 | C16 | 27.1° | 0.3° |
| C09 | C10 | C11 | C17 | 179.4° | 179.9° |
| C09 | C10 | C17 | C18 | 0.7° | 0.1° |
| C09 | C10 | C11 | C12 | 152.8° | 180.0° |
| C09 | C10 | C17 | H171 | 179.3° | 180.0° |
| C19 | C18 | C17 | C10 | 0.4° | 0.1° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | H171 | 179.6° | 180.0° |
| C21 | C22 | N23 | H221 | 120.1° | 120.0° |
| C21 | C22 | N23 | H222 | 120.1° | 120.0° |
| C21 | C22 | N23 | C28 | 62.8° | 170.0° |
| C21 | C22 | N23 | C24 | 162.4° | 66.4° |
| C22 | C21 | H211 | H212 | 117.2° | 120.0° |
| C21 | C22 | H221 | H222 | 119.6° | 120.0° |
| C15 | C16 | C11 | H161 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 179.8° | 180.0° |
| C16 | C15 | N14 | H151 | 180.0° | 179.7° |
| C15 | C16 | C11 | C12 | 0.0° | 0.2° |
| C16 | C15 | N14 | C13 | 2.0° | 0.3° |
| C16 | C11 | C10 | C12 | 179.9° | 179.8° |
| C16 | C11 | C10 | C17 | 152.3° | 179.8° |
| C11 | C16 | C15 | N14 | 1.1° | 0.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.2° |
| C16 | C11 | C12 | H121 | 179.9° | 179.8° |
| C11 | C16 | C15 | H151 | 178.9° | 179.8° |
| C22 | N23 | C28 | C27 | 129.6° | 177.6° |
| C22 | N23 | C28 | C24 | 133.0° | 123.8° |
| C22 | N23 | C24 | C25 | 163.6° | 177.6° |
| N23 | C22 | C21 | H211 | 69.4° | 60.0° |
| N23 | C22 | C21 | H212 | 48.9° | 60.0° |
| N23 | C22 | H221 | H222 | 119.6° | 120.0° |
| C22 | N23 | C24 | H241 | 75.3° | 62.4° |
| C22 | N23 | C24 | H242 | 42.5° | 57.7° |
| C22 | N23 | C28 | H281 | 109.6° | 57.7° |
| C22 | N23 | C28 | H282 | 8.7° | 62.5° |
| C27 | C28 | N23 | H281 | 120.9° | 120.0° |
| C27 | C28 | N23 | H282 | 120.8° | 119.9° |
| C28 | C27 | O26 | H271 | 120.2° | 119.9° |
| C28 | C27 | O26 | H272 | 120.2° | 120.0° |
| C27 | C28 | N23 | C24 | 3.4° | 58.6° |
| C28 | C27 | O26 | C25 | 58.9° | 58.7° |
| C28 | C27 | H271 | H272 | 119.4° | 120.1° |
| C27 | C28 | H281 | H282 | 117.4° | 120.2° |
| N23 | C28 | C27 | O26 | 49.6° | 56.8° |
| C28 | N23 | C24 | C25 | 30.4° | 58.6° |
| C28 | N23 | C22 | H221 | 177.0° | 70.0° |
| C28 | N23 | C22 | H222 | 57.3° | 50.0° |
| C28 | N23 | C24 | H241 | 151.5° | 61.4° |
| C28 | N23 | C24 | H242 | 90.7° | 178.6° |
| N23 | C28 | C27 | H271 | 70.5° | 176.8° |
| N23 | C28 | C27 | H272 | 169.8° | 63.2° |
| N23 | C28 | H281 | H282 | 117.3° | 120.1° |
| C27 | O26 | C25 | C24 | 25.5° | 58.7° |
| C27 | O26 | C25 | H252 | 95.5° | 61.2° |
| C27 | O26 | C25 | H251 | 146.4° | 178.6° |
| O26 | C27 | H271 | H272 | 119.5° | 120.2° |
| O26 | C27 | C28 | H281 | 71.2° | 176.7° |
| O26 | C27 | C28 | H282 | 170.5° | 63.0° |
| C11 | C10 | C17 | C18 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C10 | C09 | H091 | 0.1° | 0.0° |
| C10 | C11 | C12 | H121 | 0.1° | 0.0° |
| C10 | C11 | C16 | H161 | 0.2° | 0.0° |
| C11 | C10 | C17 | H171 | 0.0° | 0.0° |
| C10 | C17 | C18 | H171 | 180.0° | 179.9° |
| C17 | C10 | C11 | C12 | 27.8° | 0.0° |
| C17 | C10 | C09 | H091 | 179.4° | 180.0° |
| C10 | C17 | C18 | H181 | 179.6° | 180.0° |
| C15 | N14 | C13 | C12 | 1.8° | 0.3° |
| C15 | N14 | C13 | H131 | 178.2° | 179.7° |
| N14 | C15 | C16 | H161 | 178.9° | 180.0° |
| N23 | C24 | C25 | O26 | 20.8° | 56.9° |
| N23 | C24 | C25 | H241 | 121.1° | 120.0° |
| N23 | C24 | C25 | H242 | 121.1° | 120.0° |
| C24 | N23 | C22 | H221 | 42.3° | 53.6° |
| C24 | N23 | C22 | H222 | 77.5° | 173.6° |
| N23 | C24 | H241 | H242 | 116.4° | 120.1° |
| N23 | C24 | C25 | H252 | 141.8° | 63.1° |
| N23 | C24 | C25 | H251 | 100.1° | 176.8° |
| C24 | N23 | C28 | H281 | 117.5° | 178.5° |
| C24 | N23 | C28 | H282 | 124.2° | 61.3° |
| C11 | C12 | C13 | N14 | 0.9° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 179.1° | 180.0° |
| C12 | C11 | C16 | H161 | 179.9° | 179.8° |
| O26 | C25 | C24 | H252 | 121.0° | 120.0° |
| O26 | C25 | C24 | H251 | 121.0° | 119.9° |
| O26 | C25 | C24 | H241 | 141.9° | 63.1° |
| O26 | C25 | C24 | H242 | 100.3° | 176.9° |
| O26 | C25 | H252 | H251 | 116.9° | 120.1° |
| C25 | O26 | C27 | H271 | 61.2° | 178.6° |
| C25 | O26 | C27 | H272 | 179.1° | 61.3° |
| C25 | C24 | H241 | H242 | 116.5° | 120.1° |
| C24 | C25 | H252 | H251 | 116.9° | 120.1° |
| N14 | C13 | C12 | H131 | 180.0° | 180.0° |
| N14 | C13 | C12 | H121 | 179.1° | 180.0° |
| C13 | N14 | C15 | H151 | 178.0° | 180.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H013 | C01 | C02 | H022 | 60.1° | 60.1° |
| H013 | C01 | C02 | H021 | 60.1° | 180.0° |
| H012 | C01 | C02 | H022 | 59.9° | NaN° |
| H012 | C01 | C02 | H021 | 179.9° | 60.0° |
| H011 | C01 | C02 | H022 | 179.9° | 60.0° |
| H011 | C01 | C02 | H021 | 59.9° | 60.0° |
| H121 | C12 | C13 | H131 | 0.9° | 0.0° |
| H151 | C15 | C16 | H161 | 1.1° | 0.2° |
| H171 | C17 | C18 | H181 | 0.4° | 0.1° |
| H211 | C21 | C22 | H221 | 170.5° | 60.0° |
| H211 | C21 | C22 | H222 | 50.8° | 180.0° |
| H212 | C21 | C22 | H221 | 71.3° | 180.0° |
| H212 | C21 | C22 | H222 | 169.0° | 60.0° |
| H241 | C24 | C25 | H252 | 97.1° | 177.0° |
| H241 | C24 | C25 | H251 | 21.0° | 56.8° |
| H242 | C24 | C25 | H252 | 20.7° | 56.9° |
| H242 | C24 | C25 | H251 | 138.8° | 63.2° |
| H271 | C27 | C28 | H281 | 168.6° | 63.3° |
| H271 | C27 | C28 | H282 | 50.3° | 56.9° |
| H272 | C27 | C28 | H281 | 49.0° | 56.7° |
| H272 | C27 | C28 | H282 | 69.3° | 177.0° |
