2R4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C28 | sing | 1.43Å | 1.43Å | |
| O27 | C26 | sing | 1.43Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C29 | N24 | sing | 1.47Å | 1.45Å | |
| C25 | N24 | sing | 1.47Å | 1.45Å | |
| N24 | C23 | sing | 1.37Å | 1.36Å | |
| C23 | C30 | doub | 1.36Å | 1.41Å | |
| C23 | O22 | sing | 1.34Å | 1.35Å | |
| C08 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.37Å | 1.40Å | Aromatic |
| C30 | C02 | sing | 1.41Å | 1.40Å | |
| C07 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| O22 | C04 | sing | 1.35Å | 1.36Å | |
| C09 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.26Å | |
| C02 | C03 | sing | 1.48Å | 1.42Å | |
| C04 | C03 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.43Å | |
| C06 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C03 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.76Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.40Å | Aromatic |
| S12 | C13 | sing | 1.76Å | 1.75Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | 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 | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | O27 | C26 | 111.4° | 114.2° |
| O27 | C28 | C29 | 109.0° | 109.3° |
| O27 | C28 | H282 | 109.6° | 109.5° |
| O27 | C28 | H281 | 109.6° | 109.5° |
| O27 | C26 | C25 | 109.0° | 109.2° |
| O27 | C26 | H261 | 109.6° | 109.5° |
| O27 | C26 | H262 | 109.6° | 109.5° |
| C28 | C29 | N24 | 107.1° | 108.6° |
| C29 | C28 | H282 | 109.6° | 109.6° |
| C29 | C28 | H281 | 109.6° | 109.3° |
| C28 | C29 | H291 | 110.0° | 109.7° |
| C28 | C29 | H292 | 110.1° | 109.7° |
| C26 | C25 | N24 | 109.4° | 108.4° |
| C26 | C25 | H252 | 109.5° | 109.7° |
| C26 | C25 | H251 | 109.5° | 109.7° |
| C25 | C26 | H261 | 109.6° | 109.5° |
| C25 | C26 | H262 | 109.6° | 109.5° |
| C29 | N24 | C25 | 116.5° | 118.0° |
| C29 | N24 | C23 | 122.3° | 121.0° |
| N24 | C29 | H291 | 110.1° | 109.8° |
| N24 | C29 | H292 | 110.1° | 109.4° |
| C25 | N24 | C23 | 121.0° | 121.0° |
| N24 | C25 | H252 | 109.5° | 109.7° |
| N24 | C25 | H251 | 109.5° | 109.7° |
| N24 | C23 | C30 | 126.4° | 118.7° |
| N24 | C23 | O22 | 114.6° | 118.7° |
| C30 | C23 | O22 | 119.0° | 122.5° |
| C23 | C30 | C02 | 119.5° | 119.6° |
| C23 | C30 | H301 | 120.3° | 120.2° |
| C23 | O22 | C04 | 124.7° | 122.2° |
| C07 | C08 | C09 | 120.4° | 120.4° |
| C08 | C07 | C06 | 121.7° | 120.0° |
| C08 | C07 | H071 | 119.1° | 120.0° |
| C07 | C08 | H081 | 119.8° | 119.8° |
| C08 | C09 | C10 | 119.1° | 120.6° |
| C09 | C08 | H081 | 119.8° | 119.8° |
| C08 | C09 | H091 | 120.4° | 119.7° |
| C30 | C02 | O01 | 118.4° | 121.4° |
| C30 | C02 | C03 | 119.3° | 117.4° |
| C02 | C30 | H301 | 120.3° | 120.2° |
| C07 | C06 | C05 | 121.5° | 119.9° |
| C07 | C06 | C11 | 116.4° | 120.2° |
| C06 | C07 | H071 | 119.1° | 120.1° |
| O22 | C04 | C03 | 117.3° | 119.9° |
| O22 | C04 | C05 | 119.7° | 120.9° |
| C09 | C10 | C11 | 119.0° | 119.3° |
| C09 | C10 | C14 | 127.9° | 127.9° |
| C10 | C09 | H091 | 120.4° | 119.7° |
| O01 | C02 | C03 | 122.2° | 121.3° |
| C02 | C03 | C04 | 120.0° | 118.4° |
| C02 | C03 | C21 | 122.7° | 121.3° |
| C03 | C04 | C05 | 122.9° | 119.3° |
| C04 | C03 | C21 | 117.3° | 120.3° |
| C04 | C05 | C06 | 119.4° | 120.2° |
| C04 | C05 | C19 | 117.3° | 119.7° |
| C05 | C06 | C11 | 122.0° | 119.9° |
| C06 | C05 | C19 | 123.2° | 120.2° |
| C06 | C11 | C10 | 123.3° | 119.6° |
| C06 | C11 | S12 | 126.7° | 129.7° |
| C03 | C21 | C20 | 120.7° | 119.8° |
| C03 | C21 | H211 | 119.6° | 120.1° |
| C05 | C19 | C20 | 120.8° | 120.5° |
| C05 | C19 | H191 | 119.6° | 119.7° |
| C11 | C10 | C14 | 113.1° | 112.8° |
| C10 | C11 | S12 | 110.0° | 110.7° |
| C10 | C14 | C15 | 127.7° | 128.0° |
| C10 | C14 | C13 | 114.2° | 112.7° |
| C21 | C20 | C19 | 120.8° | 120.4° |
| C21 | C20 | H201 | 119.6° | 119.7° |
| C20 | C21 | H211 | 119.7° | 120.1° |
| C11 | S12 | C13 | 92.8° | 93.0° |
| C20 | C19 | H191 | 119.6° | 119.8° |
| C19 | C20 | H201 | 119.6° | 119.8° |
| C15 | C14 | C13 | 118.1° | 119.2° |
| C14 | C15 | C16 | 119.5° | 120.4° |
| C14 | C15 | H151 | 120.3° | 119.8° |
| C14 | C13 | S12 | 109.8° | 110.7° |
| C14 | C13 | C18 | 122.8° | 119.7° |
| C15 | C16 | C17 | 121.2° | 120.2° |
| C16 | C15 | H151 | 120.2° | 119.8° |
| C15 | C16 | H161 | 119.4° | 119.9° |
| S12 | C13 | C18 | 127.4° | 129.7° |
| C13 | C18 | C17 | 118.1° | 120.4° |
| C13 | C18 | H181 | 120.9° | 119.8° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C17 | C16 | H161 | 119.4° | 119.9° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C18 | C17 | H171 | 119.9° | 119.9° |
| C17 | C18 | H181 | 121.0° | 119.8° |
| H252 | C25 | H251 | 109.5° | 109.6° |
| H261 | C26 | H262 | 109.5° | 109.6° |
| H282 | C28 | H281 | 109.4° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C28 | C29 | H282 | 119.9° | 120.1° |
| O27 | C28 | C29 | H281 | 119.9° | 119.9° |
| C28 | O27 | C26 | C25 | 61.8° | 62.6° |
| O27 | C28 | C29 | N24 | 57.9° | 52.0° |
| C28 | O27 | C26 | H261 | 58.1° | 177.6° |
| C28 | O27 | C26 | H262 | 178.2° | 57.4° |
| O27 | C28 | H282 | H281 | 120.2° | 120.1° |
| O27 | C28 | C29 | H291 | 61.7° | 172.0° |
| O27 | C28 | C29 | H292 | 177.5° | 67.4° |
| C26 | O27 | C28 | C29 | 65.2° | 62.4° |
| O27 | C26 | C25 | H261 | 119.9° | 119.9° |
| O27 | C26 | C25 | H262 | 119.9° | 120.0° |
| O27 | C26 | C25 | N24 | 52.6° | 52.3° |
| O27 | C26 | C25 | H252 | 172.7° | 67.4° |
| O27 | C26 | C25 | H251 | 67.3° | 172.1° |
| O27 | C26 | H261 | H262 | 120.2° | 120.1° |
| C26 | O27 | C28 | H282 | 174.8° | 177.5° |
| C26 | O27 | C28 | H281 | 54.7° | 57.4° |
| C28 | C29 | N24 | H291 | 119.6° | 119.9° |
| C28 | C29 | N24 | H292 | 119.7° | 119.6° |
| C28 | C29 | N24 | C25 | 54.2° | 50.2° |
| C28 | C29 | N24 | C23 | 120.4° | 129.5° |
| C29 | C28 | H282 | H281 | 120.2° | 120.0° |
| C28 | C29 | H291 | H292 | 121.1° | 120.5° |
| C26 | C25 | N24 | C29 | 52.3° | 50.3° |
| C26 | C25 | N24 | H252 | 120.0° | 119.8° |
| C26 | C25 | N24 | H251 | 120.0° | 119.8° |
| C26 | C25 | N24 | C23 | 122.5° | 129.4° |
| C26 | C25 | H252 | H251 | 120.0° | 120.6° |
| C25 | C26 | H261 | H262 | 120.2° | 120.1° |
| C29 | N24 | C25 | C23 | 174.8° | 179.7° |
| C29 | N24 | C23 | C30 | 5.7° | 148.3° |
| C29 | N24 | C23 | O22 | 172.2° | 31.2° |
| C29 | N24 | C25 | H252 | 172.3° | 69.5° |
| C29 | N24 | C25 | H251 | 67.7° | 170.1° |
| N24 | C29 | C28 | H282 | 177.8° | 172.1° |
| N24 | C29 | C28 | H281 | 62.0° | 67.9° |
| N24 | C29 | H291 | H292 | 121.1° | 120.2° |
| C25 | N24 | C23 | C30 | 179.8° | 32.0° |
| C25 | N24 | C23 | O22 | 2.3° | 148.5° |
| N24 | C25 | H252 | H251 | 120.0° | 120.5° |
| N24 | C25 | C26 | H261 | 67.3° | 172.2° |
| N24 | C25 | C26 | H262 | 172.6° | 67.6° |
| C25 | N24 | C29 | H291 | 65.4° | 170.1° |
| C25 | N24 | C29 | H292 | 173.9° | 69.5° |
| N24 | C23 | C30 | O22 | 177.8° | 179.5° |
| N24 | C23 | C30 | C02 | 177.4° | 180.0° |
| N24 | C23 | O22 | C04 | 173.2° | 179.7° |
| C23 | N24 | C25 | H252 | 2.5° | 110.8° |
| C23 | N24 | C25 | H251 | 117.5° | 9.6° |
| C23 | N24 | C29 | H291 | 119.9° | 9.6° |
| C23 | N24 | C29 | H292 | 0.8° | 110.9° |
| N24 | C23 | C30 | H301 | 2.6° | 0.5° |
| C23 | C30 | C02 | H301 | 180.0° | 179.5° |
| C30 | C23 | O22 | C04 | 4.9° | 0.2° |
| C23 | C30 | C02 | O01 | 178.9° | 179.8° |
| C23 | C30 | C02 | C03 | 3.6° | 0.5° |
| O22 | C23 | C30 | C02 | 0.4° | 0.5° |
| C23 | O22 | C04 | C03 | 4.8° | 0.1° |
| C23 | O22 | C04 | C05 | 173.0° | 180.0° |
| O22 | C23 | C30 | H301 | 179.6° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| C08 | C07 | C06 | C05 | 179.0° | 180.0° |
| C08 | C07 | C06 | C11 | 0.2° | 0.2° |
| C07 | C08 | C09 | H091 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.2° | 0.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.3° |
| C08 | C09 | C10 | C14 | 178.4° | 180.0° |
| C09 | C08 | C07 | H071 | 179.8° | 180.0° |
| C30 | C02 | O01 | C03 | 175.2° | 179.7° |
| C30 | C02 | C03 | C04 | 3.7° | 0.3° |
| C30 | C02 | C03 | C21 | 174.1° | 179.7° |
| C07 | C06 | C05 | C04 | 57.5° | 114.7° |
| C07 | C06 | C05 | C11 | 178.8° | 179.7° |
| C07 | C06 | C05 | C19 | 126.8° | 65.3° |
| C07 | C06 | C11 | C10 | 0.1° | 0.5° |
| C07 | C06 | C11 | S12 | 178.6° | 179.8° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| O22 | C04 | C03 | C02 | 0.4° | 0.0° |
| O22 | C04 | C03 | C05 | 177.7° | 179.9° |
| O22 | C04 | C05 | C06 | 2.4° | 0.0° |
| O22 | C04 | C03 | C21 | 178.3° | 180.0° |
| O22 | C04 | C05 | C19 | 178.3° | 180.0° |
| C09 | C10 | C11 | C06 | 0.1° | 0.6° |
| C09 | C10 | C11 | C14 | 178.7° | 179.8° |
| C09 | C10 | C11 | S12 | 178.7° | 179.7° |
| C09 | C10 | C14 | C15 | 0.4° | 0.0° |
| C09 | C10 | C14 | C13 | 179.1° | 179.2° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| O01 | C02 | C03 | C04 | 178.8° | 179.9° |
| O01 | C02 | C03 | C21 | 1.0° | 0.0° |
| O01 | C02 | C30 | H301 | 1.0° | 0.3° |
| C02 | C03 | C04 | C21 | 177.9° | 180.0° |
| C02 | C03 | C04 | C05 | 177.4° | 180.0° |
| C02 | C03 | C21 | C20 | 179.8° | 180.0° |
| C02 | C03 | C21 | H211 | 0.2° | 0.0° |
| C03 | C02 | C30 | H301 | 176.4° | 180.0° |
| C03 | C04 | C05 | C06 | 180.0° | 180.0° |
| C03 | C04 | C05 | C19 | 4.0° | 0.1° |
| C04 | C03 | C21 | C20 | 1.9° | 0.0° |
| C04 | C03 | C21 | H211 | 178.1° | 180.0° |
| C04 | C05 | C06 | C19 | 175.7° | 180.0° |
| C04 | C05 | C06 | C11 | 121.3° | 65.0° |
| C05 | C04 | C03 | C21 | 0.5° | 0.1° |
| C04 | C05 | C19 | C20 | 5.1° | 0.0° |
| C04 | C05 | C19 | H191 | 174.9° | 180.0° |
| C05 | C06 | C11 | C10 | 178.9° | 179.7° |
| C05 | C06 | C11 | S12 | 2.5° | 0.0° |
| C06 | C05 | C19 | C20 | 179.1° | 180.0° |
| C05 | C06 | C07 | H071 | 1.0° | 0.0° |
| C06 | C05 | C19 | H191 | 0.9° | 0.0° |
| C11 | C06 | C05 | C19 | 54.4° | 115.0° |
| C06 | C11 | C10 | S12 | 178.8° | 179.8° |
| C06 | C11 | C10 | C14 | 178.6° | 179.7° |
| C06 | C11 | S12 | C13 | 178.2° | 180.0° |
| C11 | C06 | C07 | H071 | 179.8° | 179.7° |
| C03 | C21 | C20 | H211 | 180.0° | 180.0° |
| C03 | C21 | C20 | C19 | 0.9° | 0.0° |
| C03 | C21 | C20 | H201 | 179.1° | 179.9° |
| C05 | C19 | C20 | C21 | 2.8° | 0.0° |
| C05 | C19 | C20 | H191 | 180.0° | 180.0° |
| C05 | C19 | C20 | H201 | 177.2° | 179.9° |
| C11 | C10 | C14 | C15 | 178.2° | 179.7° |
| C11 | C10 | C14 | C13 | 0.5° | 0.5° |
| C10 | C11 | S12 | C13 | 3.0° | 0.3° |
| C11 | C10 | C09 | H091 | 179.9° | 179.8° |
| C14 | C10 | C11 | S12 | 2.6° | 0.1° |
| C10 | C14 | C15 | C13 | 178.7° | 179.1° |
| C10 | C14 | C15 | C16 | 179.3° | 180.0° |
| C10 | C14 | C13 | S12 | 1.8° | 0.7° |
| C10 | C14 | C13 | C18 | 179.4° | 179.8° |
| C14 | C10 | C09 | H091 | 1.6° | 0.1° |
| C10 | C14 | C15 | H151 | 0.7° | 0.1° |
| C21 | C20 | C19 | H201 | 180.0° | 179.9° |
| C21 | C20 | C19 | H191 | 177.2° | 180.0° |
| C11 | S12 | C13 | C14 | 2.7° | 0.6° |
| C11 | S12 | C13 | C18 | 178.5° | 180.0° |
| C19 | C20 | C21 | H211 | 179.1° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C14 | C13 | S12 | 179.4° | 180.0° |
| C15 | C14 | C13 | C18 | 0.6° | 0.5° |
| C14 | C15 | C16 | C17 | 2.5° | 0.0° |
| C14 | C15 | C16 | H161 | 177.5° | 179.9° |
| C13 | C14 | C15 | C16 | 2.0° | 0.9° |
| C14 | C13 | S12 | C18 | 178.7° | 179.4° |
| C14 | C13 | C18 | C17 | 0.4° | 0.6° |
| C13 | C14 | C15 | H151 | 178.0° | 179.2° |
| C14 | C13 | C18 | H181 | 179.6° | 179.4° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.5° | 1.2° |
| C15 | C16 | C17 | H171 | 178.5° | 179.9° |
| S12 | C13 | C18 | C17 | 178.2° | 178.7° |
| S12 | C13 | C18 | H181 | 1.8° | 0.0° |
| C13 | C18 | C17 | C16 | 0.0° | 1.5° |
| C13 | C18 | C17 | H181 | 180.0° | 178.8° |
| C13 | C18 | C17 | H171 | 180.0° | 179.6° |
| C16 | C17 | C18 | H171 | 180.0° | 178.9° |
| C17 | C16 | C15 | H151 | 177.5° | 180.0° |
| C16 | C17 | C18 | H181 | 180.0° | 179.7° |
| C18 | C17 | C16 | H161 | 178.5° | 178.9° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 0.0° | 0.1° |
| H151 | C15 | C16 | H161 | 2.5° | 0.0° |
| H161 | C16 | C17 | H171 | 1.5° | 0.0° |
| H171 | C17 | C18 | H181 | 0.0° | 0.8° |
| H191 | C19 | C20 | H201 | 2.8° | 0.1° |
| H201 | C20 | C21 | H211 | 0.9° | 0.1° |
| H252 | C25 | C26 | H261 | 52.8° | 52.5° |
| H252 | C25 | C26 | H262 | 67.4° | 172.6° |
| H251 | C25 | C26 | H261 | 172.7° | 68.1° |
| H251 | C25 | C26 | H262 | 52.6° | 52.1° |
| H282 | C28 | C29 | H291 | 58.2° | 68.0° |
| H282 | C28 | C29 | H292 | 62.5° | 52.6° |
| H281 | C28 | C29 | H291 | 178.3° | 52.1° |
| H281 | C28 | C29 | H292 | 57.6° | 172.7° |
