8CQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O06 | C05 | sing | 1.36Å | 1.39Å | |
O03 | C02 | doub | 1.21Å | 1.25Å | |
C05 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
C05 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C04 | sing | 1.47Å | 1.51Å | |
C02 | O01 | sing | 1.35Å | 1.24Å | |
C04 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
C08 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
C09 | N11 | sing | 1.40Å | 1.44Å | |
C22 | O21 | sing | 1.45Å | 1.45Å | |
C22 | C15 | sing | 1.51Å | 1.61Å | |
O21 | C19 | sing | 1.34Å | 1.30Å | |
N11 | C26 | sing | 1.35Å | 1.37Å | |
N11 | C12 | sing | 1.47Å | 1.51Å | |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
O27 | C26 | doub | 1.21Å | 1.18Å | |
C15 | C16 | doub | 1.40Å | 1.34Å | Aromatic |
C19 | C16 | sing | 1.47Å | 1.42Å | |
C19 | O20 | doub | 1.22Å | 1.16Å | |
C26 | C24 | sing | 1.48Å | 1.39Å | |
C16 | C17 | sing | 1.40Å | 1.35Å | Aromatic |
C13 | C12 | sing | 1.51Å | 1.41Å | |
C13 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
C12 | C23 | sing | 1.51Å | 1.58Å | |
C18 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
C24 | C23 | doub | 1.35Å | 1.48Å | |
C24 | O25 | sing | 1.35Å | 1.40Å | |
C23 | C28 | sing | 1.47Å | 1.51Å | |
C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
C31 | C30 | sing | 1.40Å | 1.37Å | Aromatic |
C33 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | C28 | sing | 1.48Å | 1.51Å | |
C30 | C35 | doub | 1.40Å | 1.38Å | Aromatic |
C28 | O29 | doub | 1.22Å | 1.18Å | |
C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C32 | H321 | sing | 1.08Å | 1.08Å | |
C33 | H331 | sing | 1.08Å | 1.08Å | |
C34 | H341 | sing | 1.08Å | 1.08Å | |
O01 | H4 | sing | 0.97Å | 0.95Å | |
C35 | H351 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
O25 | H251 | sing | 0.97Å | 0.95Å | |
O06 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O06 | C05 | C07 | 120.8° | 120.1° |
O06 | C05 | C04 | 119.9° | 120.1° |
C05 | O06 | H1 | 109.5° | 114.1° |
O03 | C02 | C04 | 122.2° | 120.0° |
O03 | C02 | O01 | 116.3° | 120.0° |
C07 | C05 | C04 | 119.4° | 119.8° |
C05 | C07 | C08 | 120.4° | 120.2° |
C05 | C07 | H071 | 119.8° | 119.9° |
C05 | C04 | C02 | 120.2° | 120.1° |
C05 | C04 | C10 | 120.6° | 119.7° |
C07 | C08 | C09 | 119.3° | 120.3° |
C07 | C08 | H081 | 120.4° | 119.8° |
C08 | C07 | H071 | 119.8° | 119.9° |
C04 | C02 | O01 | 121.4° | 120.0° |
C02 | C04 | C10 | 119.2° | 120.2° |
C02 | O01 | H4 | 109.5° | 117.0° |
C04 | C10 | C09 | 120.5° | 119.8° |
C04 | C10 | H101 | 119.7° | 120.1° |
C08 | C09 | C10 | 119.8° | 120.2° |
C08 | C09 | N11 | 124.3° | 119.9° |
C09 | C08 | H081 | 120.3° | 119.8° |
C10 | C09 | N11 | 115.9° | 119.9° |
C09 | C10 | H101 | 119.8° | 120.1° |
C09 | N11 | C26 | 124.9° | 126.0° |
C09 | N11 | C12 | 128.6° | 126.0° |
O21 | C22 | C15 | 110.0° | 106.4° |
C22 | O21 | C19 | 99.9° | 109.0° |
O21 | C22 | H222 | 109.3° | 110.1° |
O21 | C22 | H221 | 109.3° | 110.0° |
C22 | C15 | C14 | 134.3° | 133.4° |
C22 | C15 | C16 | 100.5° | 106.3° |
C15 | C22 | H222 | 109.3° | 110.1° |
C15 | C22 | H221 | 109.4° | 110.0° |
O21 | C19 | C16 | 120.1° | 110.2° |
O21 | C19 | O20 | 120.1° | 124.9° |
C26 | N11 | C12 | 106.4° | 107.9° |
N11 | C26 | O27 | 119.4° | 125.0° |
N11 | C26 | C24 | 119.0° | 110.0° |
N11 | C12 | C13 | 105.8° | 110.2° |
N11 | C12 | C23 | 102.4° | 106.2° |
N11 | C12 | H121 | 110.7° | 110.1° |
C15 | C14 | C13 | 117.2° | 119.9° |
C14 | C15 | C16 | 125.2° | 120.3° |
C15 | C14 | H141 | 121.4° | 120.0° |
C14 | C13 | C12 | 124.1° | 119.9° |
C14 | C13 | C18 | 117.3° | 120.2° |
C13 | C14 | H141 | 121.4° | 120.0° |
O27 | C26 | C24 | 121.5° | 125.0° |
C15 | C16 | C19 | 108.9° | 108.0° |
C15 | C16 | C17 | 117.1° | 119.4° |
C16 | C19 | O20 | 119.7° | 124.8° |
C19 | C16 | C17 | 134.0° | 132.6° |
C26 | C24 | C23 | 103.6° | 109.1° |
C26 | C24 | O25 | 121.5° | 125.4° |
C16 | C17 | C18 | 119.1° | 119.8° |
C16 | C17 | H171 | 120.5° | 120.1° |
C12 | C13 | C18 | 118.6° | 119.9° |
C13 | C12 | C23 | 115.3° | 110.1° |
C13 | C12 | H121 | 112.2° | 110.1° |
C13 | C18 | C17 | 124.1° | 120.3° |
C13 | C18 | H181 | 118.0° | 119.8° |
C12 | C23 | C24 | 108.2° | 106.8° |
C12 | C23 | C28 | 122.4° | 126.7° |
C23 | C12 | H121 | 109.7° | 110.1° |
C18 | C17 | H171 | 120.4° | 120.1° |
C17 | C18 | H181 | 118.0° | 119.9° |
C23 | C24 | O25 | 120.1° | 125.4° |
C24 | C23 | C28 | 124.0° | 126.5° |
C24 | O25 | H251 | 109.5° | 114.0° |
C23 | C28 | C30 | 117.2° | 120.0° |
C23 | C28 | O29 | 121.0° | 120.0° |
C31 | C32 | C33 | 120.9° | 120.1° |
C32 | C31 | C30 | 119.8° | 119.9° |
C32 | C31 | H311 | 120.1° | 120.1° |
C31 | C32 | H321 | 119.5° | 120.0° |
C32 | C33 | C34 | 118.8° | 120.3° |
C33 | C32 | H321 | 119.6° | 119.9° |
C32 | C33 | H331 | 120.6° | 119.9° |
C31 | C30 | C28 | 118.5° | 120.2° |
C31 | C30 | C35 | 120.0° | 119.7° |
C30 | C31 | H311 | 120.1° | 120.1° |
C33 | C34 | C35 | 120.5° | 120.1° |
C34 | C33 | H331 | 120.6° | 119.8° |
C33 | C34 | H341 | 119.8° | 119.9° |
C28 | C30 | C35 | 121.4° | 120.2° |
C30 | C28 | O29 | 121.9° | 120.0° |
C30 | C35 | C34 | 119.9° | 119.9° |
C30 | C35 | H351 | 120.0° | 120.1° |
C35 | C34 | H341 | 119.8° | 120.0° |
C34 | C35 | H351 | 120.0° | 120.0° |
H222 | C22 | H221 | 109.5° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O06 | C05 | C07 | C04 | 179.8° | 179.9° |
O06 | C05 | C07 | C08 | 179.3° | 179.7° |
O06 | C05 | C04 | C02 | 0.6° | 0.1° |
O06 | C05 | C04 | C10 | 179.0° | 179.9° |
O06 | C05 | C07 | H071 | 0.7° | 0.0° |
O03 | C02 | C04 | C05 | 8.3° | 0.1° |
O03 | C02 | C04 | O01 | 177.9° | 180.0° |
O03 | C02 | C04 | C10 | 170.3° | 180.0° |
O03 | C02 | O01 | H4 | 0.0° | 0.0° |
C05 | C07 | C08 | H071 | 180.0° | 179.7° |
C07 | C05 | C04 | C02 | 179.2° | 179.9° |
C07 | C05 | C04 | C10 | 0.7° | 0.0° |
C05 | C07 | C08 | C09 | 0.1° | 0.5° |
C05 | C07 | C08 | H081 | 179.9° | 180.0° |
C07 | C05 | O06 | H1 | 175.8° | 90.0° |
C04 | C05 | C07 | C08 | 0.4° | 0.2° |
C05 | C04 | C02 | C10 | 178.5° | 179.9° |
C05 | C04 | C02 | O01 | 173.8° | 179.9° |
C05 | C04 | C10 | C09 | 0.5° | 0.0° |
C05 | C04 | C10 | H101 | 179.5° | 179.7° |
C04 | C05 | C07 | H071 | 179.6° | 179.9° |
C04 | C05 | O06 | H1 | 3.9° | 90.0° |
C07 | C08 | C09 | H081 | 180.0° | 179.5° |
C07 | C08 | C09 | C10 | 0.3° | 0.5° |
C07 | C08 | C09 | N11 | 179.8° | 179.5° |
C02 | C04 | C10 | C09 | 179.0° | 179.9° |
C02 | C04 | C10 | H101 | 1.0° | 0.2° |
C04 | C02 | O01 | H4 | 178.1° | 180.0° |
O01 | C02 | C04 | C10 | 7.7° | 0.0° |
C04 | C10 | C09 | C08 | 0.0° | 0.2° |
C04 | C10 | C09 | H101 | 180.0° | 179.7° |
C04 | C10 | C09 | N11 | 179.5° | 179.7° |
C08 | C09 | C10 | N11 | 179.5° | 180.0° |
C08 | C09 | N11 | C26 | 118.1° | 179.9° |
C08 | C09 | N11 | C12 | 66.3° | 0.1° |
C08 | C09 | C10 | H101 | 180.0° | 179.9° |
C09 | C08 | C07 | H071 | 179.9° | 179.8° |
C10 | C09 | N11 | C26 | 61.3° | 0.0° |
C10 | C09 | N11 | C12 | 114.2° | 179.9° |
C10 | C09 | C08 | H081 | 179.7° | 180.0° |
C09 | N11 | C26 | C12 | 176.4° | 180.0° |
C09 | N11 | C26 | O27 | 4.0° | 0.1° |
C09 | N11 | C26 | C24 | 178.6° | 180.0° |
C09 | N11 | C12 | C13 | 59.6° | 60.8° |
C09 | N11 | C12 | C23 | 179.2° | 180.0° |
N11 | C09 | C10 | H101 | 0.5° | 0.0° |
C09 | N11 | C12 | H121 | 62.3° | 60.8° |
N11 | C09 | C08 | H081 | 0.2° | 0.0° |
O21 | C22 | C15 | H222 | 120.1° | 119.2° |
O21 | C22 | C15 | H221 | 120.1° | 119.2° |
O21 | C22 | C15 | C14 | 175.9° | 179.8° |
O21 | C22 | C15 | C16 | 4.6° | 0.1° |
C22 | O21 | C19 | C16 | 7.5° | 0.1° |
C22 | O21 | C19 | O20 | 172.1° | 180.0° |
O21 | C22 | H222 | H221 | 119.7° | 121.5° |
C15 | C22 | O21 | C19 | 6.9° | 0.1° |
C22 | C15 | C14 | C16 | 179.4° | 179.8° |
C22 | C15 | C14 | C13 | 178.8° | 179.7° |
C22 | C15 | C16 | C19 | 0.3° | 0.0° |
C22 | C15 | C16 | C17 | 179.7° | 180.0° |
C15 | C22 | H222 | H221 | 119.8° | 121.5° |
C22 | C15 | C14 | H141 | 1.2° | 0.2° |
O21 | C19 | C16 | C15 | 4.9° | 0.0° |
O21 | C19 | C16 | O20 | 179.6° | 180.0° |
O21 | C19 | C16 | C17 | 175.1° | 180.0° |
C19 | O21 | C22 | H222 | 113.1° | 119.2° |
C19 | O21 | C22 | H221 | 127.0° | 119.2° |
N11 | C26 | O27 | C24 | 177.3° | 179.9° |
C26 | N11 | C12 | C13 | 116.6° | 119.2° |
C26 | N11 | C12 | C23 | 4.6° | 0.0° |
N11 | C26 | C24 | C23 | 1.5° | 0.0° |
N11 | C26 | C24 | O25 | 137.4° | 179.9° |
C26 | N11 | C12 | H121 | 121.5° | 119.2° |
N11 | C12 | C13 | C14 | 108.8° | 137.0° |
C12 | N11 | C26 | O27 | 179.6° | 180.0° |
C12 | N11 | C26 | C24 | 2.2° | 0.0° |
N11 | C12 | C13 | C23 | 112.5° | 116.8° |
N11 | C12 | C13 | H121 | 120.9° | 121.6° |
N11 | C12 | C13 | C18 | 69.2° | 42.7° |
N11 | C12 | C23 | H121 | 117.6° | 119.2° |
N11 | C12 | C23 | C24 | 5.6° | 0.0° |
N11 | C12 | C23 | C28 | 160.5° | 180.0° |
C15 | C14 | C13 | H141 | 180.0° | 179.9° |
C14 | C15 | C16 | C19 | 179.9° | 179.8° |
C14 | C15 | C16 | C17 | 0.1° | 0.2° |
C15 | C14 | C13 | C12 | 179.3° | 180.0° |
C15 | C14 | C13 | C18 | 1.3° | 0.3° |
C14 | C15 | C22 | H222 | 64.1° | 61.0° |
C14 | C15 | C22 | H221 | 55.8° | 60.6° |
C13 | C14 | C15 | C16 | 0.6° | 0.1° |
C14 | C13 | C12 | C18 | 178.0° | 179.7° |
C14 | C13 | C12 | C23 | 138.7° | 106.2° |
C14 | C13 | C18 | C17 | 1.4° | 0.3° |
C14 | C13 | C12 | H121 | 12.1° | 15.4° |
C14 | C13 | C18 | H181 | 178.6° | 179.7° |
O27 | C26 | C24 | C23 | 175.8° | 180.0° |
O27 | C26 | C24 | O25 | 45.3° | 0.1° |
C15 | C16 | C19 | C17 | 180.0° | 180.0° |
C15 | C16 | C19 | O20 | 174.6° | 180.0° |
C15 | C16 | C17 | C18 | 0.1° | 0.2° |
C15 | C16 | C17 | H171 | 179.8° | 180.0° |
C16 | C15 | C22 | H222 | 115.5° | 119.2° |
C16 | C15 | C22 | H221 | 124.7° | 119.2° |
C16 | C15 | C14 | H141 | 179.4° | 180.0° |
C19 | C16 | C17 | C18 | 179.9° | 179.8° |
C19 | C16 | C17 | H171 | 0.2° | 0.0° |
O20 | C19 | C16 | C17 | 5.4° | 0.0° |
C26 | C24 | C23 | C12 | 4.4° | 0.0° |
C26 | C24 | C23 | O25 | 139.6° | 179.9° |
C26 | C24 | C23 | C28 | 158.8° | 180.0° |
C26 | C24 | O25 | H251 | 149.2° | 0.1° |
C16 | C17 | C18 | C13 | 0.6° | 0.1° |
C16 | C17 | C18 | H171 | 180.0° | 179.8° |
C16 | C17 | C18 | H181 | 179.3° | 180.0° |
C13 | C12 | C23 | H121 | 127.9° | 121.6° |
C12 | C13 | C18 | C17 | 179.5° | 180.0° |
C13 | C12 | C23 | C24 | 108.9° | 119.2° |
C13 | C12 | C23 | C28 | 46.1° | 60.7° |
C12 | C13 | C18 | H181 | 0.5° | 0.0° |
C12 | C13 | C14 | H141 | 0.7° | 0.1° |
C18 | C13 | C12 | C23 | 43.3° | 74.1° |
C13 | C18 | C17 | H181 | 180.0° | 180.0° |
C18 | C13 | C12 | H121 | 170.0° | 164.3° |
C13 | C18 | C17 | H171 | 179.4° | 179.8° |
C18 | C13 | C14 | H141 | 178.7° | 179.8° |
C12 | C23 | C24 | C28 | 154.5° | 180.0° |
C12 | C23 | C24 | O25 | 135.2° | 179.9° |
C12 | C23 | C28 | C30 | 26.4° | 65.9° |
C12 | C23 | C28 | O29 | 153.6° | 114.1° |
C24 | C23 | C28 | C30 | 177.4° | 114.2° |
C24 | C23 | C28 | O29 | 2.6° | 65.9° |
C24 | C23 | C12 | H121 | 123.2° | 119.2° |
C23 | C24 | O25 | H251 | 16.8° | 180.0° |
O25 | C24 | C23 | C28 | 19.3° | 0.0° |
C23 | C28 | C30 | C31 | 43.7° | 5.5° |
C23 | C28 | C30 | O29 | 179.9° | 179.9° |
C23 | C28 | C30 | C35 | 135.3° | 174.2° |
C28 | C23 | C12 | H121 | 81.9° | 60.8° |
C31 | C32 | C33 | H321 | 180.0° | 180.0° |
C32 | C31 | C30 | H311 | 180.0° | 180.0° |
C31 | C32 | C33 | C34 | 0.3° | 0.1° |
C32 | C31 | C30 | C28 | 179.4° | 180.0° |
C32 | C31 | C30 | C35 | 0.4° | 0.3° |
C31 | C32 | C33 | H331 | 179.7° | 180.0° |
C33 | C32 | C31 | C30 | 0.1° | 0.0° |
C32 | C33 | C34 | H331 | 180.0° | 179.9° |
C32 | C33 | C34 | C35 | 0.2° | 0.2° |
C33 | C32 | C31 | H311 | 179.9° | 180.0° |
C32 | C33 | C34 | H341 | 179.8° | 180.0° |
C31 | C30 | C28 | C35 | 178.9° | 179.7° |
C31 | C30 | C28 | O29 | 136.4° | 174.6° |
C31 | C30 | C35 | C34 | 0.5° | 0.6° |
C30 | C31 | C32 | H321 | 179.9° | 180.0° |
C31 | C30 | C35 | H351 | 179.5° | 179.8° |
C33 | C34 | C35 | C30 | 0.2° | 0.5° |
C33 | C34 | C35 | H341 | 180.0° | 179.8° |
C34 | C33 | C32 | H321 | 179.8° | 179.9° |
C33 | C34 | C35 | H351 | 179.8° | 179.9° |
C28 | C30 | C35 | C34 | 179.4° | 179.7° |
C28 | C30 | C31 | H311 | 0.6° | 0.0° |
C28 | C30 | C35 | H351 | 0.6° | 0.1° |
C35 | C30 | C28 | O29 | 44.7° | 5.7° |
C30 | C35 | C34 | H351 | 180.0° | 179.6° |
C35 | C30 | C31 | H311 | 179.5° | 179.7° |
C30 | C35 | C34 | H341 | 179.8° | 179.7° |
C35 | C34 | C33 | H331 | 179.8° | 179.7° |
H081 | C08 | C07 | H071 | 0.1° | 0.3° |
H171 | C17 | C18 | H181 | 0.6° | 0.2° |
H311 | C31 | C32 | H321 | 0.1° | 0.0° |
H321 | C32 | C33 | H331 | 0.2° | 0.0° |
H331 | C33 | C34 | H341 | 0.2° | 0.0° |
H341 | C34 | C35 | H351 | 0.2° | 0.1° |