1CD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C6 | sing | 1.53Å | 1.53Å | |
C1 | H11A | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13A | sing | 1.09Å | 1.10Å | |
N2 | C3 | sing | 1.47Å | 1.49Å | |
N2 | C6 | sing | 1.47Å | 1.49Å | |
N2 | C30 | sing | 1.47Å | 1.48Å | |
C3 | C4 | sing | 1.52Å | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.10Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O12 | sing | 1.44Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.54Å | 1.53Å | |
C5 | H51 | sing | 1.10Å | 1.10Å | |
C5 | H52 | sing | 1.10Å | 1.10Å | |
C6 | H6 | sing | 1.10Å | 1.10Å | |
C7 | C8 | sing | 1.40Å | 1.46Å | Aromatic |
C7 | C9 | doub | 1.39Å | 1.48Å | Aromatic |
C7 | N10 | sing | 1.40Å | 1.38Å | Aromatic |
C8 | C11 | doub | 1.40Å | 1.47Å | Aromatic |
C8 | O12 | sing | 1.37Å | 1.39Å | |
C9 | C13 | sing | 1.40Å | 1.46Å | Aromatic |
C9 | N14 | sing | 1.40Å | 1.37Å | Aromatic |
N10 | C15 | doub | 1.30Å | 1.39Å | Aromatic |
C11 | C16 | sing | 1.40Å | 1.46Å | Aromatic |
C11 | H11 | sing | 1.09Å | 1.08Å | |
C13 | C16 | doub | 1.39Å | 1.48Å | Aromatic |
C13 | H13 | sing | 1.09Å | 1.08Å | |
N14 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
N14 | H14 | sing | 1.02Å | 1.00Å | |
C15 | C17 | sing | 1.52Å | 1.55Å | Aromatic |
C15 | C18 | sing | 1.49Å | 1.50Å | Aromatic |
C16 | H16 | sing | 1.09Å | 1.08Å | |
C17 | O19 | doub | 1.22Å | 1.23Å | |
C18 | C20 | doub | 1.39Å | 1.55Å | Aromatic |
C18 | C21 | sing | 1.40Å | 1.46Å | Aromatic |
C20 | C22 | sing | 1.39Å | 1.49Å | Aromatic |
C20 | N23 | sing | 1.39Å | 1.37Å | Aromatic |
C21 | C24 | doub | 1.41Å | 1.45Å | Aromatic |
C21 | H21 | sing | 1.09Å | 1.08Å | |
C22 | C25 | sing | 1.47Å | 1.47Å | Aromatic |
C22 | C26 | doub | 1.38Å | 1.47Å | Aromatic |
N23 | N27 | sing | 1.38Å | 1.37Å | Aromatic |
N23 | H23 | sing | 1.01Å | 1.00Å | |
C24 | C26 | sing | 1.40Å | 1.47Å | Aromatic |
C24 | H24 | sing | 1.09Å | 1.08Å | |
C25 | N27 | sing | 1.39Å | 1.38Å | Aromatic |
C25 | O29 | doub | 1.22Å | 1.23Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
N27 | C28 | sing | 1.45Å | 1.47Å | |
C28 | C30 | sing | 1.54Å | 1.53Å | |
C28 | H281 | sing | 1.10Å | 1.10Å | |
C28 | H282 | sing | 1.10Å | 1.10Å | |
C30 | H301 | sing | 1.10Å | 1.10Å | |
C30 | H302 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C1 | H11A | 109.5° | 110.5° |
C6 | C1 | H12 | 109.5° | 110.5° |
C6 | C1 | H13A | 109.5° | 110.5° |
C1 | C6 | N2 | 110.8° | 111.0° |
C1 | C6 | C5 | 111.7° | 110.2° |
C1 | C6 | H6 | 103.7° | 109.2° |
H11A | C1 | H12 | 109.5° | 108.4° |
H11A | C1 | H13A | 109.5° | 108.4° |
H12 | C1 | H13A | 109.5° | 108.4° |
C3 | N2 | C6 | 109.7° | 107.8° |
C3 | N2 | C30 | 122.9° | 112.4° |
N2 | C3 | C4 | 104.9° | 102.6° |
N2 | C3 | H31 | 112.0° | 110.8° |
N2 | C3 | H32 | 111.1° | 111.1° |
C6 | N2 | C30 | 117.3° | 116.2° |
N2 | C6 | C5 | 95.8° | 104.9° |
N2 | C6 | H6 | 117.9° | 112.4° |
N2 | C30 | C28 | 113.5° | 114.1° |
N2 | C30 | H301 | 107.2° | 110.7° |
N2 | C30 | H302 | 108.1° | 109.1° |
C4 | C3 | H31 | 112.0° | 112.7° |
C4 | C3 | H32 | 111.0° | 110.2° |
C3 | C4 | C5 | 89.2° | 101.2° |
C3 | C4 | O12 | 110.0° | 111.7° |
C3 | C4 | H4 | 122.1° | 113.1° |
H31 | C3 | H32 | 106.0° | 109.2° |
C5 | C4 | O12 | 112.1° | 107.8° |
C5 | C4 | H4 | 120.4° | 110.4° |
C4 | C5 | C6 | 112.1° | 105.0° |
C4 | C5 | H51 | 108.0° | 109.2° |
C4 | C5 | H52 | 108.6° | 112.3° |
O12 | C4 | H4 | 102.9° | 112.1° |
C4 | O12 | C8 | 120.8° | 115.3° |
C6 | C5 | H51 | 108.0° | 108.9° |
C6 | C5 | H52 | 108.6° | 112.7° |
C5 | C6 | H6 | 117.1° | 108.9° |
H51 | C5 | H52 | 111.6° | 108.6° |
C8 | C7 | C9 | 120.1° | 119.0° |
C8 | C7 | N10 | 117.0° | 119.8° |
C7 | C8 | C11 | 121.9° | 120.4° |
C7 | C8 | O12 | 109.9° | 117.5° |
C9 | C7 | N10 | 122.9° | 121.1° |
C7 | C9 | C13 | 117.4° | 121.0° |
C7 | C9 | N14 | 112.0° | 118.8° |
C7 | N10 | C15 | 128.2° | 120.7° |
C11 | C8 | O12 | 128.1° | 122.0° |
C8 | C11 | C16 | 118.9° | 119.8° |
C8 | C11 | H11 | 120.6° | 121.2° |
C13 | C9 | N14 | 130.5° | 120.2° |
C9 | C13 | C16 | 123.1° | 119.5° |
C9 | C13 | H13 | 118.4° | 120.9° |
C9 | N14 | C17 | 126.7° | 122.5° |
C9 | N14 | H14 | 116.6° | 118.5° |
N10 | C15 | C17 | 109.4° | 121.5° |
N10 | C15 | C18 | 119.7° | 117.9° |
C16 | C11 | H11 | 120.5° | 119.0° |
C11 | C16 | C13 | 118.6° | 120.3° |
C11 | C16 | H16 | 120.7° | 119.8° |
C16 | C13 | H13 | 118.4° | 119.5° |
C13 | C16 | H16 | 120.7° | 119.9° |
C17 | N14 | H14 | 116.7° | 119.0° |
N14 | C17 | C15 | 120.7° | 115.3° |
N14 | C17 | O19 | 122.3° | 124.7° |
C17 | C15 | C18 | 129.5° | 120.5° |
C15 | C17 | O19 | 117.0° | 120.0° |
C15 | C18 | C20 | 119.8° | 119.4° |
C15 | C18 | C21 | 118.9° | 122.4° |
C20 | C18 | C21 | 120.2° | 118.1° |
C18 | C20 | C22 | 119.4° | 120.4° |
C18 | C20 | N23 | 137.2° | 128.6° |
C18 | C21 | C24 | 117.9° | 120.4° |
C18 | C21 | H21 | 121.1° | 121.2° |
C22 | C20 | N23 | 103.3° | 110.8° |
C20 | C22 | C25 | 103.9° | 105.6° |
C20 | C22 | C26 | 118.5° | 123.0° |
C20 | N23 | N27 | 117.4° | 106.8° |
C20 | N23 | H23 | 106.9° | 122.8° |
C24 | C21 | H21 | 121.0° | 118.4° |
C21 | C24 | C26 | 123.7° | 121.2° |
C21 | C24 | H24 | 118.2° | 119.2° |
C25 | C22 | C26 | 137.6° | 131.4° |
C22 | C25 | N27 | 111.5° | 105.9° |
C22 | C25 | O29 | 124.0° | 124.4° |
C22 | C26 | C24 | 120.3° | 116.8° |
C22 | C26 | H26 | 119.8° | 122.1° |
N27 | N23 | H23 | 106.9° | 121.4° |
N23 | N27 | C25 | 103.8° | 110.9° |
N23 | N27 | C28 | 129.5° | 120.4° |
C26 | C24 | H24 | 118.2° | 119.5° |
C24 | C26 | H26 | 119.8° | 121.1° |
N27 | C25 | O29 | 124.5° | 129.7° |
C25 | N27 | C28 | 126.7° | 127.7° |
N27 | C28 | C30 | 111.9° | 116.3° |
N27 | C28 | H281 | 108.1° | 106.7° |
N27 | C28 | H282 | 108.7° | 107.1° |
C30 | C28 | H281 | 108.1° | 109.6° |
C30 | C28 | H282 | 108.7° | 110.6° |
C28 | C30 | H301 | 107.2° | 109.7° |
C28 | C30 | H302 | 108.1° | 106.7° |
H281 | C28 | H282 | 111.4° | 106.0° |
H301 | C30 | H302 | 112.7° | 106.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C1 | H11A | H12 | 120.0° | 121.3° |
C6 | C1 | H11A | H13A | 120.0° | 121.3° |
C6 | C1 | H12 | H13A | 120.0° | 121.3° |
C1 | C6 | N2 | C3 | 117.7° | 135.7° |
C1 | C6 | N2 | C5 | 115.8° | 119.1° |
C1 | C6 | N2 | H6 | 119.3° | 122.7° |
C1 | C6 | N2 | C30 | 95.8° | 97.2° |
C1 | C6 | C5 | C4 | 82.3° | 108.9° |
C1 | C6 | C5 | H6 | 119.4° | 119.8° |
C1 | C6 | C5 | H51 | 36.5° | 134.3° |
C1 | C6 | C5 | H52 | 157.7° | 13.8° |
H11A | C1 | H12 | H13A | 120.0° | 117.4° |
H11A | C1 | C6 | N2 | 77.4° | 78.8° |
H11A | C1 | C6 | C5 | 28.1° | 37.1° |
H11A | C1 | C6 | H6 | 155.1° | 156.7° |
H12 | C1 | C6 | N2 | 162.6° | 41.2° |
H12 | C1 | C6 | C5 | 91.9° | 157.1° |
H12 | C1 | C6 | H6 | 35.1° | 83.3° |
H13A | C1 | C6 | N2 | 42.6° | 161.2° |
H13A | C1 | C6 | C5 | 148.1° | 82.9° |
H13A | C1 | C6 | H6 | 84.9° | 36.7° |
C3 | N2 | C6 | C30 | 146.5° | 127.1° |
N2 | C3 | C4 | H31 | 121.7° | 119.3° |
N2 | C3 | C4 | H32 | 120.0° | 118.4° |
N2 | C3 | H31 | H32 | 121.3° | 122.7° |
N2 | C3 | C4 | C5 | 47.2° | 42.6° |
N2 | C3 | C4 | O12 | 66.0° | 71.8° |
N2 | C3 | C4 | H4 | 173.3° | 160.7° |
C3 | N2 | C6 | C5 | 1.9° | 16.6° |
C3 | N2 | C6 | H6 | 123.1° | 101.6° |
C3 | N2 | C30 | C28 | 87.3° | 157.3° |
C3 | N2 | C30 | H301 | 154.5° | 78.3° |
C3 | N2 | C30 | H302 | 32.7° | 38.1° |
C6 | N2 | C3 | C4 | 34.3° | 37.6° |
C6 | N2 | C3 | H31 | 156.0° | 158.2° |
C6 | N2 | C3 | H32 | 85.7° | 80.2° |
N2 | C6 | C5 | C4 | 32.8° | 10.8° |
N2 | C6 | C5 | H6 | 125.5° | 120.6° |
N2 | C6 | C5 | H51 | 151.6° | 106.1° |
N2 | C6 | C5 | H52 | 87.2° | 133.4° |
C6 | N2 | C30 | C28 | 131.0° | 77.9° |
C6 | N2 | C30 | H301 | 12.7° | 46.4° |
C6 | N2 | C30 | H302 | 109.1° | 162.9° |
C30 | N2 | C3 | C4 | 178.5° | 166.9° |
C30 | N2 | C3 | H31 | 59.8° | 72.5° |
C30 | N2 | C3 | H32 | 58.5° | 49.1° |
C30 | N2 | C6 | C5 | 148.4° | 143.8° |
C30 | N2 | C6 | H6 | 23.4° | 25.5° |
N2 | C30 | C28 | N27 | 55.8° | 57.0° |
N2 | C30 | C28 | H301 | 118.2° | 124.9° |
N2 | C30 | C28 | H302 | 120.0° | 120.5° |
N2 | C30 | C28 | H281 | 63.2° | 178.1° |
N2 | C30 | C28 | H282 | 175.8° | 65.4° |
N2 | C30 | H301 | H302 | 118.9° | 118.3° |
C4 | C3 | H31 | H32 | 121.2° | 122.9° |
C3 | C4 | C5 | O12 | 111.4° | 117.4° |
C3 | C4 | C5 | H4 | 127.5° | 120.0° |
C3 | C4 | O12 | H4 | 131.6° | 128.1° |
C3 | C4 | C5 | C6 | 50.6° | 32.6° |
C3 | C4 | C5 | H51 | 169.5° | 84.1° |
C3 | C4 | C5 | H52 | 69.4° | 155.4° |
C3 | C4 | O12 | C8 | 175.0° | 79.2° |
H31 | C3 | C4 | C5 | 168.9° | 161.9° |
H31 | C3 | C4 | O12 | 55.7° | 47.5° |
H31 | C3 | C4 | H4 | 65.0° | 80.1° |
H32 | C3 | C4 | C5 | 72.8° | 75.8° |
H32 | C3 | C4 | O12 | 173.9° | 169.8° |
H32 | C3 | C4 | H4 | 53.3° | 42.2° |
C5 | C4 | O12 | H4 | 130.8° | 121.6° |
C4 | C5 | C6 | H51 | 118.9° | 116.9° |
C4 | C5 | C6 | H52 | 120.0° | 122.6° |
C4 | C5 | H51 | H52 | 119.2° | 122.8° |
C4 | C5 | C6 | H6 | 158.3° | 131.3° |
C5 | C4 | O12 | C8 | 87.4° | 170.5° |
O12 | C4 | C5 | C6 | 60.7° | 84.8° |
O12 | C4 | C5 | H51 | 58.1° | 158.6° |
O12 | C4 | C5 | H52 | 179.3° | 38.0° |
C4 | O12 | C8 | C7 | 165.8° | 126.2° |
C4 | O12 | C8 | C11 | 16.1° | 58.2° |
H4 | C4 | C5 | C6 | 178.1° | 152.5° |
H4 | C4 | C5 | H51 | 63.0° | 35.9° |
H4 | C4 | C5 | H52 | 58.1° | 84.6° |
H4 | C4 | O12 | C8 | 43.4° | 48.9° |
C6 | C5 | H51 | H52 | 119.3° | 123.0° |
H51 | C5 | C6 | H6 | 82.9° | 14.5° |
H52 | C5 | C6 | H6 | 38.3° | 106.1° |
C8 | C7 | C9 | N10 | 178.5° | 178.4° |
C7 | C8 | C11 | O12 | 177.9° | 175.4° |
C8 | C7 | C9 | C13 | 0.7° | 1.3° |
C8 | C7 | C9 | N14 | 179.7° | 177.9° |
C8 | C7 | N10 | C15 | 178.1° | 176.4° |
C7 | C8 | C11 | C16 | 0.8° | 1.7° |
C7 | C8 | C11 | H11 | 179.3° | 177.0° |
C9 | C7 | C8 | C11 | 1.2° | 2.1° |
C9 | C7 | C8 | O12 | 177.0° | 177.8° |
C7 | C9 | C13 | N14 | 178.8° | 179.2° |
C9 | C7 | N10 | C15 | 0.4° | 2.0° |
C7 | C9 | C13 | C16 | 0.3° | 0.1° |
C7 | C9 | C13 | H13 | 179.7° | 179.8° |
C7 | C9 | N14 | C17 | 1.1° | 1.6° |
C7 | C9 | N14 | H14 | 178.9° | 179.5° |
N10 | C7 | C8 | C11 | 177.4° | 179.5° |
N10 | C7 | C8 | O12 | 4.4° | 3.8° |
N10 | C7 | C9 | C13 | 177.8° | 179.7° |
N10 | C7 | C9 | N14 | 1.2° | 0.5° |
C7 | N10 | C15 | C17 | 1.8° | 1.4° |
C7 | N10 | C15 | C18 | 166.0° | 176.8° |
C8 | C11 | C16 | H11 | 180.0° | 178.8° |
C8 | C11 | C16 | C13 | 0.2° | 0.5° |
C8 | C11 | C16 | H16 | 179.8° | 179.9° |
O12 | C8 | C11 | C16 | 177.1° | 177.1° |
O12 | C8 | C11 | H11 | 2.9° | 1.6° |
C9 | C13 | C16 | C11 | 0.7° | 0.3° |
C9 | C13 | C16 | H13 | 180.0° | 180.0° |
C13 | C9 | N14 | C17 | 177.8° | 177.6° |
C13 | C9 | N14 | H14 | 2.2° | 0.3° |
C9 | C13 | C16 | H16 | 179.3° | 179.3° |
N14 | C9 | C13 | C16 | 178.6° | 179.1° |
N14 | C9 | C13 | H13 | 1.4° | 1.0° |
C9 | N14 | C17 | H14 | 180.0° | 177.9° |
C9 | N14 | C17 | C15 | 0.4° | 2.1° |
C9 | N14 | C17 | O19 | 179.1° | 176.5° |
N10 | C15 | C17 | N14 | 1.8° | 0.6° |
N10 | C15 | C17 | C18 | 166.3° | 178.1° |
N10 | C15 | C17 | O19 | 177.7° | 178.1° |
N10 | C15 | C18 | C20 | 11.7° | 39.2° |
N10 | C15 | C18 | C21 | 156.8° | 137.5° |
C11 | C16 | C13 | H16 | 180.0° | 179.6° |
C11 | C16 | C13 | H13 | 179.3° | 179.7° |
H11 | C11 | C16 | C13 | 179.8° | 178.3° |
H11 | C11 | C16 | H16 | 0.2° | 1.3° |
H13 | C13 | C16 | H16 | 0.7° | 0.6° |
N14 | C17 | C15 | O19 | 179.5° | 178.7° |
N14 | C17 | C15 | C18 | 164.5° | 178.7° |
H14 | N14 | C17 | C15 | 179.6° | 180.0° |
H14 | N14 | C17 | O19 | 0.9° | 1.4° |
C17 | C15 | C18 | C20 | 176.8° | 139.0° |
C17 | C15 | C18 | C21 | 8.4° | 44.3° |
C18 | C15 | C17 | O19 | 15.9° | 0.1° |
C15 | C18 | C20 | C21 | 168.3° | 176.9° |
C15 | C18 | C20 | C22 | 166.2° | 174.9° |
C15 | C18 | C20 | N23 | 9.9° | 0.2° |
C15 | C18 | C21 | C24 | 167.0° | 176.4° |
C15 | C18 | C21 | H21 | 13.0° | 1.5° |
C18 | C20 | C22 | N23 | 177.3° | 175.5° |
C20 | C18 | C21 | C24 | 1.4° | 0.4° |
C20 | C18 | C21 | H21 | 178.6° | 178.3° |
C18 | C20 | C22 | C25 | 176.3° | 176.6° |
C18 | C20 | C22 | C26 | 1.3° | 2.4° |
C18 | C20 | N23 | N27 | 175.2° | 176.8° |
C18 | C20 | N23 | H23 | 64.7° | 35.8° |
C21 | C18 | C20 | C22 | 2.1° | 2.0° |
C21 | C18 | C20 | N23 | 178.2° | 176.6° |
C18 | C21 | C24 | H21 | 180.0° | 178.0° |
C18 | C21 | C24 | C26 | 0.1° | 0.9° |
C18 | C21 | C24 | H24 | 179.9° | 179.6° |
C20 | C22 | C25 | C26 | 176.9° | 179.0° |
C22 | C20 | N23 | N27 | 1.3° | 1.8° |
C22 | C20 | N23 | H23 | 118.7° | 149.2° |
C20 | C22 | C26 | C24 | 0.0° | 1.1° |
C20 | C22 | C25 | N27 | 0.5° | 0.1° |
C20 | C22 | C25 | O29 | 179.3° | 178.4° |
C20 | C22 | C26 | H26 | 179.9° | 179.7° |
N23 | C20 | C22 | C25 | 1.0° | 1.1° |
N23 | C20 | C22 | C26 | 178.6° | 177.9° |
C20 | N23 | N27 | H23 | 120.0° | 148.0° |
C20 | N23 | N27 | C25 | 1.0° | 1.7° |
C20 | N23 | N27 | C28 | 178.6° | 171.1° |
C21 | C24 | C26 | C22 | 0.6° | 0.6° |
C21 | C24 | C26 | H24 | 180.0° | 178.7° |
C21 | C24 | C26 | H26 | 179.4° | 178.6° |
H21 | C21 | C24 | C26 | 179.9° | 177.1° |
H21 | C21 | C24 | H24 | 0.1° | 1.6° |
C22 | C25 | N27 | N23 | 0.2° | 1.0° |
C25 | C22 | C26 | C24 | 176.5° | 177.7° |
C22 | C25 | N27 | O29 | 179.8° | 178.2° |
C25 | C22 | C26 | H26 | 3.5° | 1.4° |
C22 | C25 | N27 | C28 | 179.4° | 169.5° |
C22 | C26 | C24 | H26 | 180.0° | 179.2° |
C22 | C26 | C24 | H24 | 179.4° | 179.2° |
C26 | C22 | C25 | N27 | 177.4° | 178.9° |
C26 | C22 | C25 | O29 | 2.4° | 0.6° |
N23 | N27 | C25 | C28 | 179.6° | 168.4° |
N23 | N27 | C25 | O29 | 180.0° | 177.2° |
N23 | N27 | C28 | C30 | 70.8° | 8.8° |
N23 | N27 | C28 | H281 | 48.2° | 131.5° |
N23 | N27 | C28 | H282 | 169.2° | 115.4° |
H23 | N23 | N27 | C25 | 119.0° | 149.7° |
H23 | N23 | N27 | C28 | 61.4° | 40.9° |
H24 | C24 | C26 | H26 | 0.6° | 0.1° |
C25 | N27 | C28 | C30 | 108.7° | 176.3° |
C25 | N27 | C28 | H281 | 132.3° | 61.0° |
C25 | N27 | C28 | H282 | 11.3° | 52.1° |
O29 | C25 | N27 | C28 | 0.4° | 8.8° |
N27 | C28 | C30 | H281 | 119.0° | 121.1° |
N27 | C28 | C30 | H282 | 120.0° | 122.4° |
N27 | C28 | H281 | H282 | 119.3° | 113.9° |
N27 | C28 | C30 | H301 | 62.5° | 178.1° |
N27 | C28 | C30 | H302 | 175.7° | 63.5° |
C30 | C28 | H281 | H282 | 119.3° | 119.4° |
C28 | C30 | H301 | H302 | 118.9° | 114.9° |
H281 | C28 | C30 | H301 | 178.6° | 57.0° |
H281 | C28 | C30 | H302 | 56.8° | 57.6° |
H282 | C28 | C30 | H301 | 57.5° | 59.5° |
H282 | C28 | C30 | H302 | 64.3° | 174.1° |