A1D5C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.53Å | |
O03 | C02 | doub | 1.21Å | 1.24Å | |
C02 | N04 | sing | 1.35Å | 1.47Å | |
C22 | C21 | doub | 1.36Å | 1.35Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.45Å | Aromatic |
N24 | C23 | sing | 1.38Å | 1.30Å | Aromatic |
N24 | C25 | sing | 1.36Å | 1.34Å | Aromatic |
C21 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
C23 | C27 | doub | 1.41Å | 1.32Å | Aromatic |
N04 | C08 | sing | 1.47Å | 1.33Å | |
N04 | C05 | sing | 1.47Å | 1.61Å | |
C08 | C07 | sing | 1.54Å | 1.67Å | |
C25 | N26 | doub | 1.30Å | 1.30Å | Aromatic |
C05 | C06 | sing | 1.55Å | 1.59Å | |
C20 | C28 | doub | 1.40Å | 1.38Å | Aromatic |
C20 | C19 | sing | 1.47Å | 1.53Å | |
C27 | N26 | sing | 1.36Å | 1.35Å | Aromatic |
C27 | C28 | sing | 1.39Å | 1.34Å | Aromatic |
C19 | C18 | doub | 1.36Å | 1.39Å | |
C07 | C06 | sing | 1.55Å | 1.32Å | |
C07 | O09 | sing | 1.43Å | 1.36Å | |
O09 | C10 | sing | 1.36Å | 1.39Å | |
C18 | C16 | sing | 1.47Å | 1.48Å | |
C18 | C29 | sing | 1.48Å | 1.48Å | |
O17 | C16 | doub | 1.22Å | 1.22Å | |
C10 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
C16 | N15 | sing | 1.34Å | 1.47Å | |
C29 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.46Å | Aromatic |
C14 | N15 | sing | 1.39Å | 1.49Å | |
C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
C28 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C06 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C13 | H14 | sing | 1.08Å | 1.08Å | |
N15 | H15 | sing | 0.97Å | 1.00Å | |
C19 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C22 | H18 | sing | 1.08Å | 1.08Å | |
N24 | H19 | sing | 0.97Å | 1.00Å | |
C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | O03 | 120.4° | 120.0° |
C01 | C02 | N04 | 118.3° | 120.0° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
O03 | C02 | N04 | 121.3° | 120.0° |
C02 | N04 | C08 | 125.9° | 125.7° |
C02 | N04 | C05 | 128.8° | 125.6° |
C21 | C22 | C23 | 119.9° | 120.2° |
C22 | C21 | C20 | 117.3° | 120.4° |
C22 | C21 | H17 | 121.4° | 119.8° |
C21 | C22 | H18 | 120.0° | 119.9° |
C22 | C23 | N24 | 134.3° | 133.9° |
C22 | C23 | C27 | 123.1° | 120.2° |
C23 | C22 | H18 | 120.0° | 119.9° |
C23 | N24 | C25 | 110.1° | 107.4° |
N24 | C23 | C27 | 102.6° | 105.9° |
C23 | N24 | H19 | 124.9° | 126.2° |
N24 | C25 | N26 | 111.6° | 110.1° |
C25 | N24 | H19 | 125.0° | 126.3° |
N24 | C25 | H20 | 124.2° | 124.9° |
C21 | C20 | C28 | 118.5° | 120.1° |
C21 | C20 | C19 | 125.2° | 119.9° |
C20 | C21 | H17 | 121.4° | 119.9° |
C23 | C27 | N26 | 115.0° | 107.0° |
C23 | C27 | C28 | 115.5° | 119.6° |
C08 | N04 | C05 | 105.3° | 108.7° |
N04 | C08 | C07 | 105.7° | 107.3° |
N04 | C08 | H10 | 110.4° | 109.9° |
N04 | C08 | H11 | 110.4° | 109.9° |
N04 | C05 | C06 | 106.3° | 104.8° |
N04 | C05 | H5 | 110.3° | 110.4° |
N04 | C05 | H6 | 110.3° | 110.4° |
C08 | C07 | C06 | 107.1° | 102.8° |
C08 | C07 | O09 | 100.8° | 110.6° |
C08 | C07 | H9 | 109.0° | 111.1° |
C07 | C08 | H10 | 110.4° | 110.0° |
C07 | C08 | H11 | 110.4° | 109.7° |
C25 | N26 | C27 | 100.6° | 109.6° |
N26 | C25 | H20 | 124.2° | 125.0° |
C05 | C06 | C07 | 102.3° | 101.6° |
C06 | C05 | H5 | 110.3° | 110.3° |
C06 | C05 | H6 | 110.3° | 110.3° |
C05 | C06 | H7 | 111.2° | 111.0° |
C05 | C06 | H8 | 111.3° | 111.0° |
C28 | C20 | C19 | 116.3° | 119.9° |
C20 | C28 | C27 | 125.6° | 119.4° |
C20 | C28 | H1 | 117.2° | 120.3° |
C20 | C19 | C18 | 119.4° | 120.0° |
C20 | C19 | H16 | 120.3° | 120.0° |
N26 | C27 | C28 | 129.4° | 133.5° |
C27 | C28 | H1 | 117.2° | 120.3° |
C19 | C18 | C16 | 130.3° | 127.5° |
C19 | C18 | C29 | 125.5° | 127.5° |
C18 | C19 | H16 | 120.3° | 120.0° |
C06 | C07 | O09 | 111.0° | 110.7° |
C07 | C06 | H7 | 111.2° | 111.0° |
C07 | C06 | H8 | 111.2° | 111.0° |
C06 | C07 | H9 | 114.3° | 110.7° |
C07 | O09 | C10 | 113.1° | 117.0° |
O09 | C07 | H9 | 113.6° | 110.7° |
O09 | C10 | C29 | 112.1° | 120.2° |
O09 | C10 | C11 | 128.0° | 120.2° |
C16 | C18 | C29 | 104.2° | 105.0° |
C18 | C16 | O17 | 126.1° | 126.1° |
C18 | C16 | N15 | 110.7° | 107.9° |
C18 | C29 | C10 | 128.2° | 133.2° |
C18 | C29 | C14 | 111.3° | 106.5° |
O17 | C16 | N15 | 123.2° | 126.1° |
C29 | C10 | C11 | 119.8° | 119.6° |
C10 | C29 | C14 | 120.4° | 120.3° |
C10 | C11 | C12 | 120.3° | 120.0° |
C10 | C11 | H12 | 119.8° | 120.0° |
C16 | N15 | C14 | 106.2° | 111.4° |
C16 | N15 | H15 | 126.9° | 124.2° |
C29 | C14 | N15 | 107.7° | 109.2° |
C29 | C14 | C13 | 121.3° | 119.1° |
C11 | C12 | C13 | 119.9° | 120.7° |
C12 | C11 | H12 | 119.8° | 120.0° |
C11 | C12 | H13 | 120.1° | 119.6° |
N15 | C14 | C13 | 131.0° | 131.6° |
C14 | N15 | H15 | 126.9° | 124.3° |
C14 | C13 | C12 | 118.3° | 120.2° |
C14 | C13 | H14 | 120.9° | 119.9° |
C13 | C12 | H13 | 120.1° | 119.7° |
C12 | C13 | H14 | 120.9° | 119.8° |
H2 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H4 | 109.4° | 109.4° |
H3 | C01 | H4 | 109.5° | 109.4° |
H5 | C05 | H6 | 109.5° | 110.4° |
H7 | C06 | H8 | 109.5° | 110.9° |
H10 | C08 | H11 | 109.5° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | O03 | N04 | 179.8° | 180.0° |
C01 | C02 | N04 | C08 | 0.7° | 179.9° |
C01 | C02 | N04 | C05 | 179.9° | 0.3° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H4 | 120.0° | 120.1° |
C02 | C01 | H3 | H4 | 120.0° | 120.0° |
O03 | C02 | N04 | C08 | 179.5° | 0.1° |
O03 | C02 | N04 | C05 | 0.0° | 179.7° |
O03 | C02 | C01 | H2 | 0.0° | 90.0° |
O03 | C02 | C01 | H3 | 120.0° | 30.0° |
O03 | C02 | C01 | H4 | 120.0° | 150.0° |
C02 | N04 | C08 | C05 | 179.6° | 179.7° |
C02 | N04 | C08 | C07 | 160.4° | 179.0° |
C02 | N04 | C05 | C06 | 179.1° | 155.8° |
N04 | C02 | C01 | H2 | 179.8° | 90.0° |
N04 | C02 | C01 | H3 | 59.8° | 150.0° |
N04 | C02 | C01 | H4 | 60.2° | 30.0° |
C02 | N04 | C05 | H5 | 59.6° | 85.4° |
C02 | N04 | C05 | H6 | 61.4° | 37.0° |
C02 | N04 | C08 | H10 | 80.2° | 59.4° |
C02 | N04 | C08 | H11 | 41.0° | 61.7° |
C21 | C22 | C23 | H18 | 180.0° | 179.7° |
C21 | C22 | C23 | N24 | 178.8° | 180.0° |
C22 | C21 | C20 | H17 | 180.0° | 179.9° |
C21 | C22 | C23 | C27 | 1.5° | 0.6° |
C22 | C21 | C20 | C28 | 2.5° | 0.0° |
C22 | C21 | C20 | C19 | 178.3° | 180.0° |
C22 | C23 | N24 | C27 | 179.7° | 179.4° |
C22 | C23 | N24 | C25 | 179.9° | 180.0° |
C23 | C22 | C21 | C20 | 2.5° | 0.4° |
C22 | C23 | C27 | N26 | 179.6° | 179.6° |
C22 | C23 | C27 | C28 | 0.5° | 0.6° |
C23 | C22 | C21 | H17 | 177.5° | 179.7° |
C22 | C23 | N24 | H19 | 0.0° | 0.0° |
C23 | N24 | C25 | H19 | 180.0° | 180.0° |
C23 | N24 | C25 | N26 | 0.6° | 0.8° |
N24 | C23 | C27 | N26 | 0.2° | 0.1° |
N24 | C23 | C27 | C28 | 179.8° | 179.9° |
N24 | C23 | C22 | H18 | 1.2° | 0.3° |
C23 | N24 | C25 | H20 | 179.4° | 180.0° |
C25 | N24 | C23 | C27 | 0.2° | 0.6° |
N24 | C25 | N26 | H20 | 180.0° | 179.2° |
N24 | C25 | N26 | C27 | 0.6° | 0.8° |
C21 | C20 | C28 | C19 | 179.3° | 180.0° |
C21 | C20 | C28 | C27 | 1.7° | 0.0° |
C21 | C20 | C19 | C18 | 149.4° | 142.0° |
C21 | C20 | C28 | H1 | 178.3° | 180.0° |
C21 | C20 | C19 | H16 | 30.6° | 37.9° |
C20 | C21 | C22 | H18 | 177.5° | 180.0° |
C23 | C27 | N26 | C25 | 0.5° | 0.4° |
C23 | C27 | C28 | C20 | 0.6° | 0.3° |
C23 | C27 | N26 | C28 | 179.9° | 179.7° |
C23 | C27 | C28 | H1 | 179.4° | 179.7° |
C27 | C23 | C22 | H18 | 178.5° | 179.7° |
C27 | C23 | N24 | H19 | 179.7° | 179.5° |
N04 | C08 | C07 | H10 | 119.4° | 119.5° |
N04 | C08 | C07 | H11 | 119.4° | 119.3° |
C08 | N04 | C05 | C06 | 1.4° | 23.9° |
N04 | C08 | C07 | C06 | 38.2° | 22.6° |
N04 | C08 | C07 | O09 | 154.3° | 140.8° |
C08 | N04 | C05 | H5 | 120.9° | 94.9° |
C08 | N04 | C05 | H6 | 118.1° | 142.7° |
N04 | C08 | C07 | H9 | 85.9° | 95.9° |
N04 | C08 | H10 | H11 | 121.8° | 121.1° |
C05 | N04 | C08 | C07 | 20.0° | 0.6° |
N04 | C05 | C06 | H5 | 119.5° | 118.8° |
N04 | C05 | C06 | H6 | 119.5° | 118.9° |
N04 | C05 | C06 | C07 | 22.7° | 37.0° |
N04 | C05 | H5 | H6 | 121.5° | 122.4° |
N04 | C05 | C06 | H7 | 141.6° | 155.1° |
N04 | C05 | C06 | H8 | 96.1° | 81.1° |
C05 | N04 | C08 | H10 | 99.4° | 120.2° |
C05 | N04 | C08 | H11 | 139.4° | 118.6° |
C08 | C07 | C06 | C05 | 34.1° | 35.7° |
C08 | C07 | C06 | O09 | 109.1° | 118.1° |
C08 | C07 | C06 | H9 | 120.8° | 118.8° |
C08 | C07 | O09 | H9 | 116.4° | 123.6° |
C08 | C07 | O09 | C10 | 166.4° | 93.6° |
C08 | C07 | C06 | H7 | 152.9° | 153.8° |
C08 | C07 | C06 | H8 | 84.8° | 82.4° |
C07 | C08 | H10 | H11 | 121.7° | 121.0° |
C25 | N26 | C27 | C28 | 179.4° | 179.3° |
N26 | C25 | N24 | H19 | 179.4° | 179.2° |
C05 | C06 | C07 | H7 | 118.8° | 118.1° |
C05 | C06 | C07 | H8 | 118.9° | 118.1° |
C05 | C06 | C07 | O09 | 143.2° | 153.9° |
C06 | C05 | H5 | H6 | 121.5° | 122.3° |
C05 | C06 | H7 | H8 | 123.4° | 123.9° |
C05 | C06 | C07 | H9 | 86.8° | 83.0° |
C20 | C28 | C27 | N26 | 179.5° | 180.0° |
C20 | C28 | C27 | H1 | 180.0° | 180.0° |
C28 | C20 | C19 | C18 | 31.4° | 38.0° |
C28 | C20 | C19 | H16 | 148.6° | 142.0° |
C28 | C20 | C21 | H17 | 177.5° | 180.0° |
C19 | C20 | C28 | C27 | 179.1° | 180.0° |
C20 | C19 | C18 | H16 | 180.0° | 180.0° |
C20 | C19 | C18 | C16 | 12.5° | 6.7° |
C20 | C19 | C18 | C29 | 166.6° | 172.7° |
C19 | C20 | C28 | H1 | 0.9° | 0.0° |
C19 | C20 | C21 | H17 | 1.7° | 0.0° |
N26 | C27 | C28 | H1 | 0.5° | 0.0° |
C27 | N26 | C25 | H20 | 179.4° | 180.0° |
C19 | C18 | C16 | C29 | 179.3° | 179.6° |
C19 | C18 | C16 | O17 | 1.2° | 0.2° |
C19 | C18 | C29 | C10 | 0.0° | 0.4° |
C19 | C18 | C16 | N15 | 179.7° | 180.0° |
C19 | C18 | C29 | C14 | 179.4° | 180.0° |
C06 | C07 | O09 | H9 | 130.4° | 123.1° |
C06 | C07 | O09 | C10 | 80.5° | 153.1° |
C07 | C06 | C05 | H5 | 96.7° | 81.8° |
C07 | C06 | C05 | H6 | 142.2° | 155.9° |
C07 | C06 | H7 | H8 | 123.3° | 123.9° |
C06 | C07 | C08 | H10 | 81.2° | 96.9° |
C06 | C07 | C08 | H11 | 157.6° | 141.9° |
C07 | O09 | C10 | C29 | 136.6° | 174.6° |
C07 | O09 | C10 | C11 | 46.9° | 5.3° |
O09 | C07 | C06 | H7 | 98.0° | 88.1° |
O09 | C07 | C06 | H8 | 24.3° | 35.8° |
O09 | C07 | C08 | H10 | 34.9° | 21.3° |
O09 | C07 | C08 | H11 | 86.3° | 99.9° |
O09 | C10 | C29 | C18 | 2.3° | 0.4° |
O09 | C10 | C29 | C11 | 176.8° | 179.9° |
O09 | C10 | C29 | C14 | 177.0° | 180.0° |
O09 | C10 | C11 | C12 | 177.0° | 180.0° |
C10 | O09 | C07 | H9 | 49.9° | 29.9° |
O09 | C10 | C11 | H12 | 2.9° | 0.1° |
C18 | C16 | O17 | N15 | 179.1° | 179.8° |
C16 | C18 | C29 | C10 | 179.3° | 180.0° |
C16 | C18 | C29 | C14 | 0.1° | 0.4° |
C18 | C16 | N15 | C14 | 0.6° | 0.2° |
C18 | C16 | N15 | H15 | 179.3° | 179.7° |
C16 | C18 | C19 | H16 | 167.5° | 173.2° |
C29 | C18 | C16 | O17 | 179.6° | 179.8° |
C18 | C29 | C10 | C14 | 179.3° | 179.6° |
C18 | C29 | C10 | C11 | 179.1° | 179.7° |
C29 | C18 | C16 | N15 | 0.4° | 0.4° |
C18 | C29 | C14 | N15 | 0.3° | 0.3° |
C18 | C29 | C14 | C13 | 179.9° | 179.7° |
C29 | C18 | C19 | H16 | 13.4° | 7.3° |
O17 | C16 | N15 | C14 | 179.8° | 180.0° |
O17 | C16 | N15 | H15 | 0.1° | 0.1° |
C29 | C10 | C11 | C12 | 0.8° | 0.1° |
C10 | C29 | C14 | N15 | 179.7° | 180.0° |
C10 | C29 | C14 | C13 | 0.5° | 0.0° |
C29 | C10 | C11 | H12 | 179.1° | 180.0° |
C11 | C10 | C29 | C14 | 0.2° | 0.1° |
C10 | C11 | C12 | H12 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.8° | 0.0° |
C10 | C11 | C12 | H13 | 179.2° | 180.0° |
C16 | N15 | C14 | C29 | 0.6° | 0.0° |
C16 | N15 | C14 | H15 | 180.0° | 179.9° |
C16 | N15 | C14 | C13 | 179.7° | 180.0° |
C29 | C14 | N15 | C13 | 179.7° | 180.0° |
C29 | C14 | C13 | C12 | 0.5° | 0.0° |
C29 | C14 | C13 | H14 | 179.5° | 179.9° |
C29 | C14 | N15 | H15 | 179.4° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C11 | C12 | C13 | H13 | 180.0° | 180.0° |
C11 | C12 | C13 | H14 | 179.9° | 180.0° |
N15 | C14 | C13 | C12 | 179.8° | 180.0° |
N15 | C14 | C13 | H14 | 0.2° | 0.0° |
C14 | C13 | C12 | H14 | 180.0° | 180.0° |
C14 | C13 | C12 | H13 | 179.9° | 180.0° |
C13 | C14 | N15 | H15 | 0.3° | 0.0° |
C13 | C12 | C11 | H12 | 179.2° | 180.0° |
H2 | C01 | H3 | H4 | 120.0° | 119.9° |
H5 | C05 | C06 | H7 | 22.1° | 36.2° |
H5 | C05 | C06 | H8 | 144.4° | 160.1° |
H6 | C05 | C06 | H7 | 98.9° | 86.1° |
H6 | C05 | C06 | H8 | 23.4° | 37.8° |
H7 | C06 | C07 | H9 | 32.1° | 35.0° |
H8 | C06 | C07 | H9 | 154.4° | 158.9° |
H9 | C07 | C08 | H10 | 154.7° | 144.5° |
H9 | C07 | C08 | H11 | 33.5° | 23.4° |
H12 | C11 | C12 | H13 | 0.8° | 0.0° |
H13 | C12 | C13 | H14 | 0.1° | 0.1° |
H17 | C21 | C22 | H18 | 2.5° | 0.0° |
H19 | N24 | C25 | H20 | 0.6° | 0.0° |